Gaussian 09 GINC-KIMIK2071 CBGUSER 000275179 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14265.inp" -scrdir="/scratch/" chk=000275179.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275179 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 9 39 10 40 11 12 7 9 12 8 10 11 13 15 14 16 11 12 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38 1.3458 1.0081 1.3458 1.0081 1.2022 1.2022 1.4725 1.3574 1.4778 1.4725 1.3574 1.4778 1.4053 1.4043 1.4053 1.4043 1.5371 1.5371 1.3938 1.0914 1.3938 1.0914 1.3958 1.0895 1.3958 1.0895 1.4057 1.4035 1.4933 1.4057 1.4035 1.4934 1.0891 1.0891 1.0886 1.0886 1.0992 1.1007 1.0977 1.0977 1.0991 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 10 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 3 3 6 4 4 5 7 7 19 8 8 20 7 7 21 8 8 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 40 9 12 12 10 11 11 13 15 15 14 16 16 5 11 11 6 12 12 6 9 9 5 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.3908 112.3912 122.8066 117.2575 119.9339 122.8069 117.2576 119.9335 120.3467 120.0741 119.579 120.3468 120.0742 119.5789 125.9825 110.273 123.7397 125.9823 110.2729 123.74 126.2954 120.8609 112.8316 126.295 120.8611 112.8319 120.1061 119.6401 120.2448 120.1062 119.6399 120.2449 120.1702 120.0831 119.7321 120.1701 120.0833 119.7319 119.3363 119.935 120.7252 119.3361 119.9375 120.7227 120.4402 119.6866 119.8716 120.4402 119.6864 119.8719 120.3565 119.618 120.023 120.3566 119.618 120.0228 111.7376 110.8374 112.8729 107.0902 107.0042 106.9832 112.8708 111.7456 110.8318 107.0032 106.9846 107.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 39 39 40 40 9 9 12 12 7 7 12 12 7 7 9 9 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 10 10 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 5 11 6 12 13 15 13 15 1 11 1 11 4 10 4 10 14 16 14 16 2 12 2 12 3 9 3 9 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 3 6 3 6 4 5 4 5 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37 38 -2.5145 176.7132 -2.5136 176.7146 121.445 -58.7036 -58.0456 121.8058 -1.0523 179.8189 178.4253 -0.7036 21.4331 -159.8297 -158.0729 20.6643 121.4457 -58.7032 -58.0442 121.8069 -1.0552 179.8154 178.4215 -0.7079 21.4374 -159.8265 -158.0678 20.6682 -178.9954 2.0892 1.1525 -177.7629 178.9625 -2.4326 -1.1849 177.4199 -178.9955 2.0889 1.1527 -177.7629 178.9627 -2.432 -1.185 177.4202 -21.2549 159.9318 157.9936 -20.8197 -21.2503 159.9354 157.9987 -20.8156 -0.3364 -179.8811 178.5724 -0.9723 -0.3362 -179.8806 178.5728 -0.9716 0.4006 179.8145 -178.2092 1.2048 0.4002 179.8141 -178.21 1.2039 -0.4509 179.093 -179.7636 -0.2197 0.4187 -178.9929 179.7259 0.3143 -49.1558 70.2024 -169.8128 131.5411 -109.1006 10.8841 -0.4515 179.092 -179.7574 -0.2138 0.4194 -178.9921 179.7197 0.3082 -169.61 -48.9501 70.4089 11.0939 131.7538 -108.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12600 LenP2D= 39696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.17D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00439 0.00651 0.00844 0.00854 0.01129 0.01232 0.01301 0.01538 0.01542 0.01547 0.01631 0.01754 0.01757 0.01918 0.01981 0.02026 0.02031 0.02059 0.02072 0.02073 0.02080 0.02090 0.02094 0.02096 0.02098 0.02108 0.02112 0.02118 0.02123 0.02285 0.02409 0.03618 0.04479 0.07161 0.07162 0.07270 0.07276 0.15388 0.15903 0.15960 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16028 0.16160 0.20950 0.22001 0.22019 0.22957 0.22980 0.23889 0.23998 0.24708 0.24968 0.24989 0.24993 0.24993 0.24996 0.24996 0.24999 0.25000 0.25008 0.25279 0.28018 0.28302 0.29829 0.33085 0.33326 0.33599 0.33620 0.33720 0.33776 0.33790 0.33941 0.33941 0.34655 0.34681 0.34789 0.34875 0.34891 0.34920 0.34959 0.34978 0.35305 0.35439 0.36121 0.41358 0.41520 0.41534 0.41586 0.44799 0.44892 0.44968 0.45349 0.45543 0.45549 0.46285 0.46506 0.46759 0.48354 0.50476 0.53386 0.55499 0.55926 0.83387 1.03719 RFO step: Lambda=-2.13823184D-07. 1 2 3 0.00306544 0.00000392 0.00000000 0.00000224 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.61040 1.88705 2.61040 1.88705 2.39901 2.39901 2.81568 2.62145 2.79827 2.81568 2.62145 2.79827 2.68646 2.69163 2.68645 2.69164 2.85541 2.85541 2.66088 2.06615 2.66090 2.06615 2.66926 2.07410 2.66925 2.07410 2.68502 2.67788 2.86821 2.68501 2.67789 2.86821 2.07276 2.07275 2.07215 2.07215 2.08888 2.09167 2.08517 2.08518 2.08885 2.09169 1.91963 1.91963 2.11485 2.09324 2.07475 2.11485 2.09324 2.07475 2.12221 2.10001 2.06095 2.12220 2.10002 2.06095 2.16391 1.96300 2.15602 2.16391 1.96300 2.15602 2.13666 2.09556 2.05095 2.13666 2.09556 2.05095 2.10542 2.08423 2.09352 2.10542 2.08423 2.09352 2.10930 2.09211 2.07950 2.10930 2.09212 2.07950 2.05616 2.10918 2.11763 2.05616 2.10923 2.11759 2.12074 2.08079 2.08165 2.12074 2.08079 2.08165 2.11364 2.08346 2.08598 2.11365 2.08346 2.08598 1.94462 1.93720 1.94814 1.86802 1.88467 1.87773 1.94814 1.94466 1.93715 1.88472 1.87766 1.86805 -0.02910 3.08887 -0.02914 3.08887 2.28010 -0.85535 -0.83331 2.31443 -0.05989 3.10789 3.05381 -0.06159 0.01886 -3.11528 -3.09519 0.05385 2.28001 -0.85541 -0.83336 2.31440 -0.05993 3.10780 3.05374 -0.06172 0.01852 -3.11520 -3.09550 0.05397 -3.11736 0.03080 0.01823 -3.11680 3.11806 -0.09658 -0.01761 3.05094 -3.11733 0.03079 0.01823 -3.11684 3.11803 -0.09656 -0.01761 3.05099 0.03916 -3.11011 -3.12594 0.00798 0.03882 -3.11004 -3.12622 0.00810 -0.00597 3.14016 3.12902 -0.00803 -0.00600 3.14013 3.12904 -0.00802 0.00463 3.13107 -3.06444 0.06200 0.00465 3.13111 -3.06446 0.06199 -0.00727 3.12978 -3.12723 0.00982 0.00790 -3.11851 3.12776 0.00134 -0.86543 1.21457 -2.97399 2.29856 -1.90462 0.19000 -0.00722 3.12984 -3.12700 0.01005 0.00786 -3.11857 3.12753 0.00110 -2.97053 -0.86187 1.21817 0.19364 2.30230 -1.90085 0.00000 -0.00002 0.00000 -0.00002 -0.00009 -0.00009 -0.00005 0.00002 -0.00006 -0.00005 0.00002 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00007 0.00003 0.00004 -0.00007 0.00003 0.00008 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00005 0.00002 -0.00007 -0.00002 0.00000 0.00003 -0.00007 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00074 0.00022 0.00086 0.00005 0.00160 0.00144 0.00197 0.00181 -0.00111 -0.00053 -0.00147 -0.00089 -0.00176 -0.00152 -0.00141 -0.00116 0.00172 0.00154 0.00204 0.00186 -0.00094 -0.00004 -0.00125 -0.00035 -0.00022 -0.00198 0.00009 -0.00167 -0.00002 0.00012 0.00014 0.00028 -0.00015 -0.00051 -0.00030 -0.00067 -0.00004 0.00011 0.00014 0.00029 -0.00012 -0.00047 -0.00030 -0.00064 0.00118 0.00289 0.00065 0.00236 0.00288 0.00264 0.00207 0.00183 0.00020 0.00008 0.00006 -0.00006 0.00020 0.00009 0.00005 -0.00006 0.00014 0.00024 0.00049 0.00059 0.00013 0.00025 0.00046 0.00058 -0.00036 -0.00025 -0.00031 -0.00020 0.00019 0.00009 0.00015 0.00004 -0.00106 -0.00104 -0.00105 -0.00101 -0.00099 -0.00099 -0.00036 -0.00025 -0.00031 -0.00020 0.00019 0.00008 0.00015 0.00004 -0.00107 -0.00108 -0.00107 -0.00102 -0.00103 -0.00102 0.00000 -0.00002 0.00000 -0.00002 -0.00007 -0.00007 -0.00014 0.00008 -0.00019 -0.00014 0.00008 -0.00020 -0.00001 -0.00005 -0.00001 -0.00005 0.00009 0.00009 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00014 -0.00014 0.00001 0.00003 -0.00006 0.00002 0.00002 -0.00004 -0.00009 0.00019 -0.00010 -0.00010 0.00020 -0.00010 -0.00011 0.00000 0.00010 -0.00012 0.00000 0.00011 -0.00011 0.00016 -0.00004 -0.00010 0.00015 -0.00004 0.00007 0.00003 -0.00010 0.00007 0.00003 -0.00010 0.00003 0.00011 -0.00016 0.00003 0.00011 -0.00016 -0.00012 0.00017 -0.00005 -0.00012 0.00017 -0.00006 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00003 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00005 0.00001 -0.00006 -0.00002 0.00000 0.00003 -0.00006 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00073 0.00037 0.00085 0.00020 0.00183 0.00174 0.00219 0.00209 -0.00088 -0.00048 -0.00123 -0.00083 -0.00166 -0.00150 -0.00132 -0.00116 0.00195 0.00184 0.00226 0.00214 -0.00072 0.00000 -0.00102 -0.00029 -0.00012 -0.00195 0.00017 -0.00166 -0.00003 0.00018 0.00006 0.00027 -0.00016 -0.00038 -0.00025 -0.00047 -0.00005 0.00016 0.00006 0.00028 -0.00014 -0.00033 -0.00025 -0.00045 0.00087 0.00266 0.00051 0.00230 0.00257 0.00242 0.00192 0.00177 0.00025 0.00012 0.00004 -0.00009 0.00025 0.00013 0.00003 -0.00009 0.00014 0.00028 0.00034 0.00049 0.00013 0.00029 0.00032 0.00047 -0.00037 -0.00024 -0.00034 -0.00021 0.00017 0.00003 0.00015 0.00000 -0.00102 -0.00101 -0.00101 -0.00099 -0.00099 -0.00099 -0.00037 -0.00024 -0.00034 -0.00022 0.00017 0.00002 0.00015 0.00000 -0.00104 -0.00104 -0.00104 -0.00101 -0.00102 -0.00101 2.61040 1.88703 2.61040 1.88703 2.39893 2.39894 2.81554 2.62153 2.79808 2.81554 2.62153 2.79808 2.68645 2.69158 2.68644 2.69159 2.85550 2.85550 2.66086 2.06615 2.66087 2.06616 2.66925 2.07412 2.66923 2.07411 2.68499 2.67790 2.86819 2.68498 2.67791 2.86819 2.07275 2.07275 2.07214 2.07214 2.08887 2.09163 2.08515 2.08515 2.08884 2.09165 1.91949 1.91949 2.11487 2.09328 2.07470 2.11487 2.09326 2.07471 2.12212 2.10021 2.06085 2.12210 2.10022 2.06085 2.16379 1.96301 2.15612 2.16379 1.96300 2.15612 2.13655 2.09571 2.05091 2.13655 2.09570 2.05090 2.10549 2.08425 2.09342 2.10549 2.08426 2.09342 2.10933 2.09222 2.07934 2.10933 2.09223 2.07935 2.05604 2.10936 2.11758 2.05604 2.10940 2.11754 2.12078 2.08073 2.08167 2.12077 2.08073 2.08168 2.11372 2.08339 2.08598 2.11372 2.08339 2.08598 1.94466 1.93721 1.94807 1.86800 1.88467 1.87776 1.94807 1.94471 1.93715 1.88472 1.87769 1.86803 -0.02837 3.08924 -0.02829 3.08907 2.28194 -0.85361 -0.83112 2.31652 -0.06078 3.10741 3.05258 -0.06242 0.01721 -3.11677 -3.09651 0.05270 2.28197 -0.85358 -0.83110 2.31654 -0.06064 3.10781 3.05272 -0.06201 0.01840 -3.11715 -3.09532 0.05231 -3.11739 0.03098 0.01829 -3.11653 3.11790 -0.09696 -0.01786 3.05047 -3.11738 0.03095 0.01829 -3.11656 3.11789 -0.09689 -0.01786 3.05054 0.04003 -3.10745 -3.12543 0.01027 0.04140 -3.10762 -3.12430 0.00987 -0.00572 3.14029 3.12907 -0.00811 -0.00575 3.14026 3.12907 -0.00811 0.00477 3.13135 -3.06410 0.06248 0.00479 3.13139 -3.06415 0.06246 -0.00763 3.12954 -3.12757 0.00961 0.00808 -3.11849 3.12791 0.00134 -0.86646 1.21356 -2.97500 2.29756 -1.90561 0.18902 -0.00758 3.12960 -3.12735 0.00983 0.00803 -3.11855 3.12769 0.00110 -2.97156 -0.86292 1.21713 0.19263 2.30128 -1.90186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000020 0.009700 0.003065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.372019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 9 39 10 40 11 12 7 9 12 8 10 11 13 15 14 16 11 12 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38 1.3814 0.9986 1.3814 0.9986 1.2695 1.2695 1.49 1.3872 1.4808 1.49 1.3872 1.4808 1.4216 1.4243 1.4216 1.4244 1.511 1.511 1.4081 1.0934 1.4081 1.0934 1.4125 1.0976 1.4125 1.0976 1.4209 1.4171 1.5178 1.4208 1.4171 1.5178 1.0969 1.0969 1.0965 1.0965 1.1054 1.1069 1.1034 1.1034 1.1054 1.1069 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 10 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 3 3 6 4 4 5 7 7 19 8 8 20 7 7 21 8 8 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 39 40 9 12 12 10 11 11 13 15 15 14 16 16 5 11 11 6 12 12 6 9 9 5 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.9866 109.9867 121.1722 119.9339 118.8746 121.1722 119.934 118.8745 121.5934 120.3219 118.0837 121.5932 120.3224 118.0835 123.9828 112.4719 123.5306 123.9828 112.4719 123.5307 122.4213 120.0666 117.5106 122.4215 120.0666 117.5106 120.6315 119.4174 119.9501 120.6317 119.4175 119.9498 120.8537 119.8691 119.1468 120.8538 119.8694 119.1467 117.8093 120.8474 121.3314 117.8091 120.8498 121.329 121.5093 119.2205 119.2697 121.5093 119.2203 119.2699 121.1029 119.3736 119.5179 121.1031 119.3732 119.518 111.4182 110.9935 111.62 107.0299 107.9836 107.5862 111.6199 111.4209 110.9903 107.9866 107.582 107.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 39 39 40 40 9 9 12 12 7 7 12 12 7 7 9 9 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 10 10 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 5 11 6 12 13 15 13 15 1 11 1 11 4 10 4 10 14 16 14 16 2 12 2 12 3 9 3 9 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 3 6 3 6 4 5 4 5 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37 -1.6672 176.9791 -1.6696 176.9794 130.6402 -49.0079 -47.745 132.6069 -3.4317 178.069 174.9703 -3.529 1.0808 -178.4922 -177.3414 3.0856 130.6351 -49.0117 -47.7481 132.6052 -3.4336 178.0641 174.9663 -3.536 1.0613 -178.4876 -177.3589 3.0922 -178.6113 1.7647 1.0444 -178.5795 178.6515 -5.5335 -1.0088 174.8062 -178.6098 1.764 1.0446 -178.5817 178.6501 -5.5322 -1.0088 174.8088 2.2437 -178.1963 -179.1029 0.4571 2.2244 -178.1921 -179.1195 0.464 -0.342 179.9181 179.2799 -0.4599 -0.3436 179.9162 179.2806 -0.4595 0.2653 179.397 -175.5795 3.5521 0.2666 179.3992 -175.5808 3.5518 -0.4163 179.3234 -179.177 0.5627 0.4529 -178.6776 179.2072 0.0768 -49.5857 69.59 -170.3969 131.6977 -109.1266 10.8864 -0.4135 179.3265 -179.1641 0.5759 0.4502 -178.6812 179.1945 0.0632 -170.1987 -49.3817 69.7958 11.095 131.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445264 0.000000 2.663716 4.765070 0.000000 4.765084 2.663701 5.224073 0.000000 2.408349 3.649591 3.599151 2.394316 0.000000 3.649577 2.408349 2.394319 3.599166 2.908683 0.000000 2.949717 4.797889 4.856694 2.914268 1.472528 4.366556 0.000000 4.797860 2.949720 2.914287 4.856712 4.366551 1.472527 5.811492 0.000000 1.345794 4.123764 2.388290 3.557503 1.357362 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0.81401 0.76051 0.36875 0.91264 0.78339 0.89302 -0.12559 0.12337 -0.16255 1.17440 0.81401 0.76051 0.36876 0.91264 0.78362 0.89279 -0.12564 0.12280 -0.16190 1.17436 0.81400 0.75119 0.54971 0.93368 0.79679 0.90022 0.11611 0.22622 0.11194 1.17436 0.81400 0.75119 0.54969 0.93368 0.79700 0.90000 0.11625 0.22606 0.11218 1.17436 0.81401 0.75159 0.53945 0.92313 0.79878 0.90724 0.10371 0.22756 0.18471 1.17436 0.81401 0.75158 0.53945 0.92313 0.79901 0.90701 0.10356 0.22743 0.18475 1.17416 0.81430 0.72436 0.72471 0.88406 0.93176 0.93542 0.14656 0.23835 0.24754 1.17416 0.81430 0.72437 0.72470 0.88405 0.93177 0.93541 0.14657 0.23845 0.24745 0.51503 0.22214 0.51503 0.22214 0.51910 0.20835 0.51910 0.20835 0.51870 0.24167 0.51870 0.24166 0.51950 0.23948 0.51950 0.23948 0.51079 0.25829 0.50901 0.25203 0.51358 0.25935 0.51357 0.25936 0.51081 0.25832 0.50900 0.25199 0.46479 0.15098 0.46479 0.15098 0.0001 0.0011 1.8880 1.8880 -93.4997 -156.1428 -131.7773 -11.6231 0.0050 0.0201 33.6403 -29.0029 -4.6374 -11.6231 0.0050 0.0201 0.0133 0.1092 53.6769 -0.0267 0.0090 25.9846 0.0285 -0.0128 36.2525 -17.6352 -10906.9567 -1360.9597 -682.1532 19.8549 -0.1022 -135.6895 0.3040 0.1975 0.2613 -2369.5262 -2130.1688 -332.3690 0.2025 0.0346 -30.3777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598801 0.000000 2.681346 4.845633 0.000000 4.845627 2.681337 5.475358 0.000000 2.444314 3.757691 3.684066 2.412485 0.000000 3.757694 2.444312 2.412484 3.684067 2.965456 0.000000 2.934304 4.977497 4.918029 2.913298 1.489993 4.455060 0.000000 4.977501 2.934304 2.913295 4.918030 4.455060 1.489994 5.944366 0.000000 1.381363 4.224157 2.411824 3.638807 1.387213 2.557917 2.506827 3.932246 0.000000 4.224159 1.381362 3.638808 2.411824 2.557916 1.387211 3.932245 2.506826 2.852204 0.000000 2.405612 3.770218 1.269499 4.206591 2.554063 1.480783 3.921764 2.571917 1.511017 2.470010 0.000000 3.770223 2.405610 4.206594 1.269500 1.480782 2.554061 2.571914 3.921762 2.470013 1.511017 2.938224 0.000000 4.096329 5.403032 6.039217 2.998989 2.541745 5.346786 1.421615 6.814047 3.669646 4.596604 4.998691 3.141015 0.000000 5.403083 4.096264 2.999126 6.039146 5.346790 2.541737 6.814050 1.421609 4.596630 3.669611 3.141030 4.998680 7.643538 0.000000 3.029000 6.094828 5.336257 4.113319 2.528190 5.310133 1.424349 6.759099 3.094192 4.983361 4.545417 3.739688 2.440538 7.627908 0.000000 6.094802 3.029074 4.113227 5.336334 5.310132 2.528200 6.759100 1.424354 4.983346 3.094226 3.739690 4.545420 7.627903 2.440534 7.523906 0.000000 5.092402 7.628303 7.544008 5.146357 4.364787 7.329730 2.875035 8.818630 5.205070 6.735912 6.697529 5.277869 2.468351 9.658782 2.463998 9.596627 0.000000 7.628315 5.092402 5.146363 7.544011 7.329734 4.364792 8.818634 2.875040 6.735919 5.205071 5.277878 6.697529 9.658781 2.468351 9.596632 2.464000 11.692533 0.000000 5.020557 6.750091 7.241638 4.220653 3.831127 6.719591 2.458354 8.196666 4.859589 5.980504 6.275352 4.501050 1.408077 9.018817 2.810030 8.994091 1.420854 11.051406 0.000000 6.750147 5.020502 4.220767 7.241582 6.719603 3.831131 8.196677 2.458359 5.980537 4.859566 4.501074 6.275348 9.018821 1.408086 8.994107 2.810030 11.051415 1.420845 10.402655 0.000000 4.205566 7.318237 6.675038 5.074864 3.828677 6.696272 2.467301 8.156717 4.449406 6.286837 5.928171 4.941275 2.818386 9.011076 1.412513 8.911689 1.417074 11.002582 2.430143 10.386651 0.000000 7.318215 4.205604 5.074791 6.675088 6.696264 3.828678 8.156711 2.467299 6.286822 4.449418 4.941275 5.928163 9.011061 2.818380 8.911685 1.412505 11.002570 1.417081 10.386626 2.430140 10.306047 0.000000 6.468068 9.077974 8.996978 6.524185 5.882568 8.847456 4.392754 10.336245 6.692546 8.233244 8.193504 6.759447 3.857687 11.168371 3.859956 11.100967 1.517793 13.209929 2.556186 12.563558 2.559024 12.509048 0.000000 9.077945 6.468131 6.524134 8.997022 8.847458 5.882572 10.336246 4.392757 8.233228 6.692575 6.759427 8.193527 11.168395 3.857708 11.100939 3.859934 13.209923 1.517793 12.563570 2.556210 12.509029 2.558999 14.727221 0.000000 4.563615 4.903369 6.146198 2.598277 2.757692 5.162925 2.177914 6.559698 3.921914 4.280145 5.044252 2.919254 1.093362 7.350682 3.433894 7.370111 3.454141 9.325320 2.171482 8.689527 3.911641 8.711343 4.726871 10.811257 0.000000 4.903472 4.563509 2.598573 6.146075 5.162937 2.757683 6.559708 2.177911 4.280203 3.921856 2.919288 5.044238 7.350686 1.093362 7.370129 3.433893 9.325331 3.454138 8.689530 2.171487 8.711373 3.911636 10.811216 4.726897 7.072412 0.000000 2.752286 6.171289 4.883869 4.550476 2.745728 5.104244 2.188733 6.466158 2.937391 4.989540 4.236100 3.976086 3.439087 7.340081 1.097566 7.174713 3.447904 9.217763 3.905511 8.660073 2.170257 8.526052 4.727332 10.693951 4.347624 7.135260 0.000000 6.171248 2.752414 4.550338 4.884013 5.104244 2.745746 6.466162 2.188740 4.989518 2.937450 3.976096 4.236104 7.340072 3.439086 7.174720 1.097566 9.217759 3.447905 8.660051 3.905513 8.526061 2.170248 10.694006 4.727294 7.135229 4.347628 6.817458 0.000000 5.978556 7.279910 8.125952 4.728133 4.706321 7.480674 3.445603 8.929877 5.774435 6.649317 7.135207 5.187610 2.166493 9.723511 3.906837 9.721592 2.178498 11.746323 1.096855 11.091707 3.426383 11.095298 2.757233 13.245621 2.489418 9.379265 5.002050 9.397363 0.000000 7.279992 5.978466 4.728310 8.125852 7.480684 4.706318 8.929885 3.445604 6.649361 5.774392 5.187639 7.135192 9.723509 2.166498 9.721611 3.906836 11.746332 2.178493 11.091704 1.096855 11.095328 3.426382 13.245590 2.757280 9.379254 2.489418 9.397395 5.002051 11.760406 0.000000 4.724630 8.195102 7.205782 6.037864 4.698941 7.438456 3.454262 8.859285 5.148034 7.130293 6.580693 5.853868 3.914757 9.706941 2.171871 9.578672 2.177534 11.658840 3.428288 11.060812 1.096534 10.953862 2.767809 13.147671 5.007954 9.412925 2.485644 9.168515 4.338811 11.763234 0.000000 8.195069 4.724681 6.037763 7.205857 7.438443 4.698942 8.859274 3.454261 7.130271 5.148051 5.853870 6.580677 9.706915 3.914753 9.578668 2.171862 11.658821 2.177543 11.060775 3.428287 10.953860 1.096536 13.147703 2.767767 9.412877 5.007951 9.168508 2.485628 11.763186 4.338814 11.575923 0.000000 6.859648 9.551756 9.412003 7.014519 6.370395 9.316358 4.907106 10.802951 7.140552 8.713908 8.637584 7.250509 4.175086 11.543240 4.555968 11.653188 2.179661 13.673731 2.818128 12.947475 3.353781 13.050269 1.105390 15.189891 4.906138 11.106314 5.482535 11.319190 2.699130 13.570248 3.638933 13.739964 0.000000 7.248264 9.266819 9.674956 6.631757 6.360456 9.296052 4.892394 10.776270 7.314721 8.551050 8.784323 7.050116 4.252134 11.699012 4.451514 11.435312 2.175453 13.634446 2.943055 13.076488 3.222049 12.847253 1.106864 15.147049 5.025608 11.420400 5.309757 10.944096 2.937549 13.813009 3.422889 13.418312 1.778679 0.000000 6.645132 9.734804 9.238593 7.258760 6.374781 9.307953 4.913088 10.783845 7.035223 8.807485 8.537511 7.376807 4.645116 11.602074 4.083826 11.547895 2.180683 13.644662 3.470697 12.992864 2.675971 12.949722 1.103425 15.156046 5.604140 11.234359 4.761227 11.135778 3.819708 13.664776 2.431013 13.585200 1.786783 1.783459 0.000000 9.735299 6.644365 7.259387 9.238096 9.307971 6.374788 10.783875 4.913104 8.807763 7.034879 7.377160 8.537210 11.601760 4.644984 11.548279 4.084013 13.644709 2.180687 12.992588 3.470503 12.950084 2.676249 15.156123 1.103431 11.233739 5.603943 11.136450 4.761551 13.664287 3.819395 13.585784 2.431561 15.664791 15.507882 15.598683 0.000000 9.550944 6.861139 7.013372 9.413116 9.316524 6.370535 10.803129 4.907214 8.713544 7.141337 7.249973 8.638314 11.543680 4.174380 11.653104 4.556777 13.673903 2.179681 12.947877 2.816996 13.050220 3.354813 15.190060 1.105371 11.106975 4.905011 11.318903 5.483651 13.570818 2.696938 13.739761 3.640555 15.586344 15.625992 15.664867 1.786806 0.000000 9.266986 7.247793 6.632047 9.674512 9.295856 6.360309 10.776047 4.892265 8.551044 7.314389 7.050189 8.783979 11.698990 4.253064 11.434860 4.450398 13.634189 2.175422 13.076421 2.944487 12.846820 3.220614 15.146781 1.106877 11.420550 5.027060 10.943438 5.308124 13.813072 2.940220 13.417742 3.420560 15.625558 15.613613 15.507523 1.783426 1.778694 0.000000 0.998586 6.069369 3.675160 4.864361 2.507203 4.507587 2.442415 5.825564 1.961710 4.733452 3.276948 3.970627 3.518947 6.319371 2.320002 6.902010 4.194640 8.547428 4.245314 7.687567 3.331142 8.176215 5.521721 10.014614 4.154814 5.814998 2.251738 6.887281 5.220235 8.228364 3.859995 9.023793 5.897886 6.346255 5.679222 10.646198 10.480047 10.234888 0.000000 6.069369 0.998586 4.864370 3.675149 4.507584 2.507204 5.825560 2.442421 4.733451 1.961710 3.970622 3.276948 6.319320 3.518862 6.902038 2.320126 8.547416 4.194645 7.687510 4.245242 8.176240 3.331215 10.014637 5.521800 5.814896 4.154679 6.887329 2.251941 8.228281 5.220119 9.023833 3.860092 10.480725 10.234760 10.645773 5.678342 5.899516 6.345818 6.656783 0.000000 0.7794438 0.0992197 0.0913836 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12462 LenP2D= 39224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.75461842671 -1070.89202840015 -0.137409973443 -1071.02301896038 -0.130990560229 -1070.24394998608 0.779068974303 -1071.15025490032 -0.906304914241 -1071.20969544163 -0.059440541314 -1071.21071619052 -0.001020748894 -1071.21090095177 -0.000184761247 -1071.21092760191 -0.000026650135 -1071.21093305672 -0.000005454810 -1071.21099937817 -0.000066321458 -1071.21100771510 -0.000008336923 -1071.21100647719 0.000001237907 -1071.21100784315 -0.000001365958 -1071.21100786950 -0.000000026356 -1071.21100787187 -0.000000002366 -1071.21100787205 -0.000000000182 -1071.21100787209 -0.000000000042 -1071.21100787207 0.000000000021 -1071.21100787 19 1.067356711082e+03 -6.270079465402e+03 2.245961487990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 2.03431811e-05 4.45784142e-04 7.42815549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025011324 -0.026371049 0.003830273 -0.025010293 0.026376908 0.003786354 -0.042386793 -0.074507973 -0.023051143 0.042388038 0.074469878 -0.023172997 0.010696483 0.018591896 0.000825242 -0.010695743 -0.018588266 0.000856088 -0.006538902 -0.003951426 -0.005572468 0.006537094 0.003940330 -0.005585460 -0.025484852 0.001544155 0.000203109 0.025481722 -0.001544798 0.000206802 0.054563122 0.078048969 0.019872694 -0.054561481 -0.078016478 0.019999350 -0.001319099 0.005750835 -0.008648727 0.001327871 -0.005769061 -0.008636429 -0.003881862 -0.005919568 0.005011096 0.003875235 0.005925063 0.005005200 0.006447622 -0.001819915 0.002167356 -0.006450826 0.001831553 0.002145019 0.001227969 0.002391220 -0.003022609 -0.001234915 -0.002395929 -0.003015322 0.002914381 -0.001506861 0.004344341 -0.002908686 0.001516327 0.004341640 0.012170961 0.000581321 0.002281381 -0.012172085 -0.000577429 0.002280648 -0.000842678 -0.000409266 -0.001404379 0.000841010 0.000408434 -0.001404351 -0.003734689 -0.001144001 0.003483796 0.003734766 0.001150469 0.003481289 0.003569886 0.001530216 -0.003138351 -0.003569261 -0.001532398 -0.003135775 0.002831139 -0.001749295 0.004012643 -0.002831384 0.001758569 0.004009701 0.002140819 -0.000604852 -0.003786040 0.002247278 0.003818406 0.000106511 -0.000391086 -0.002201394 0.003664366 0.000387970 0.002213457 0.003659231 -0.002130288 0.000582165 -0.003790304 -0.002249781 -0.003818667 0.000134611 -0.009115761 0.001455102 -0.001173195 0.009115775 -0.001456647 -0.001171190 0.078048969 0.018502712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.23745686589 -1071.23803485517 -0.000577989276 -1071.23801616844 0.000018686722 -1071.23804105081 -0.000024882371 -1071.23804314450 -0.000002093690 -1071.23798886079 0.000054283712 -1071.23799422490 -0.000005364107 -1071.23799030414 0.000003920765 -1071.23799446076 -0.000004156625 -1071.23799468042 -0.000000219658 -1071.23799469165 -0.000000011229 -1071.23799469271 -0.000000001060 -1071.23799469287 -0.000000000166 -1071.23799469291 -0.000000000040 -1071.23799469 14 1.066016175630e+03 -6.218385837099e+03 2.220839877296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818114 -18.818112 -18.766460 -18.766458 -10.006263 -10.006246 -10.000222 -10.000205 -9.939664 -9.939648 -9.934626 -9.934615 -9.929432 -9.929429 -9.922411 -9.922407 -9.917260 -9.917258 -9.916263 -9.916259 -9.914110 -9.914107 -9.901443 -9.901442 -1.005991 -1.004213 -0.956739 -0.956689 -0.800468 -0.796158 -0.775816 -0.740880 -0.715857 -0.690733 -0.687158 -0.687006 -0.653461 -0.645319 -0.618132 -0.591750 -0.565636 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22.590394 22.603664 22.621133 22.641468 22.648971 22.670693 22.694311 22.700751 22.709013 22.756224 22.772873 22.779142 41.484761 41.515512 41.536786 41.568317 29.115516 29.115844 29.116372 29.116828 15.953446 15.955436 15.953400 15.955239 15.951153 15.952848 15.953715 15.954959 15.956413 15.956617 15.954204 15.954530 15.954751 15.954931 15.954124 15.954446 15.954581 15.954684 15.955958 15.956014 2.530479 2.563250 2.660529 2.667821 1.571305 1.509534 1.614517 1.648734 1.534033 1.657604 1.603835 1.609694 1.889974 1.462965 1.647071 1.740459 1.509119 1.416998 1.624239 1.514588 1.592428 1.763236 1.533650 1.363574 1.466374 1.345456 1.262902 1.295808 1.381683 1.396619 1.383993 1.896644 1.435938 1.270394 1.063810 0.982353 1.274319 1.640744 2.231999 1.719981 1.247601 1.173489 1.486781 2.293809 2.017149 1.348181 1.261595 1.856670 1.520049 1.602255 1.353392 1.590852 1.659332 1.454327 1.189832 1.199688 1.578496 2.333210 2.394824 1.611893 2.120295 1.540800 1.409538 1.407414 1.502103 2.151333 1.751244 1.782667 1.711989 1.800802 1.614328 1.230746 1.237979 1.097163 1.215121 2.062392 1.853249 1.180593 1.062310 1.528970 1.345103 1.327972 1.204269 1.174567 1.452266 1.428672 1.438659 1.439788 1.135154 1.205294 2.045854 1.195688 1.148439 1.190235 2.413350 1.236907 1.518278 1.954644 1.255214 1.376925 1.499955 1.157420 1.282927 1.254512 1.468347 1.487228 1.452606 1.838298 1.907266 1.400874 1.766177 2.035869 1.517939 1.865670 1.890778 1.704831 1.616860 1.595957 1.868677 1.804066 1.990408 1.588262 1.555477 1.563070 2.011335 2.338952 2.018656 1.836282 1.796936 1.923443 2.604322 2.133742 2.047314 1.793627 1.965612 1.855713 1.875497 2.216607 1.946977 1.711976 1.535580 1.647972 1.918148 2.074832 2.363154 1.924942 1.928893 1.824313 2.113860 1.846271 2.637129 2.680613 1.942142 2.272803 2.879737 2.397852 2.003350 2.223948 2.495954 2.214865 3.181728 3.258074 2.242774 2.654643 2.031066 1.986158 2.305909 2.424732 2.302565 2.579848 2.206048 2.490340 2.349383 2.562767 2.688635 2.257102 2.371182 2.475239 2.511118 2.533480 2.617274 2.792040 2.820241 3.093107 2.630419 2.871166 2.873141 3.036408 3.054720 2.691243 3.008037 2.628199 2.902333 2.954982 3.066278 3.038841 3.031479 2.648762 2.593168 2.693196 2.910765 2.727155 2.722842 2.928353 2.946975 2.982133 2.948061 2.882356 2.822265 2.564428 2.611312 2.984104 2.749901 2.743842 2.594632 2.814551 2.766900 2.762836 2.941067 2.926980 5.007017 5.131200 5.201022 5.180542 57.413926 57.408094 57.412177 57.410374 57.412472 57.417088 57.407955 57.408032 57.407270 57.388685 57.399490 57.387352 57.387042 57.398932 57.397163 57.397479 57.398635 57.390871 57.381499 57.378920 105.848206 105.843333 105.843799 105.840267 1.066016175630D+03 PT4620.500S 2018-04-26T06:50:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.335679 -0.335680 -0.103715 -0.103716 0.081701 0.081713 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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-0.00550 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85937 0.95435 0.89691 1.06286 1.11549 1.27221 0.23028 0.32343 0.48530 1.13232 0.85937 0.95435 0.89691 1.06286 1.11553 1.27217 0.23029 0.32348 0.48525 1.13257 0.85907 0.98214 0.86979 1.29544 1.11609 0.93852 0.37344 0.24362 0.33977 1.13257 0.85907 0.98214 0.86979 1.29544 1.11606 0.93855 0.37345 0.24363 0.33977 1.17426 0.81380 0.73867 0.48178 0.90417 0.89674 0.82876 -0.06634 -0.24030 0.29829 1.17426 0.81380 0.73867 0.48178 0.90417 0.89674 0.82876 -0.06634 -0.24021 0.29820 1.17433 0.81390 0.74624 0.45999 0.89063 0.85173 0.86334 -0.13725 0.09483 -0.06623 1.17433 0.81390 0.74624 0.45998 0.89063 0.85195 0.86312 -0.13725 0.09410 -0.06548 1.17448 0.81369 0.76875 0.42941 0.90813 0.82422 0.78016 0.15197 0.01630 0.19505 1.17448 0.81369 0.76875 0.42940 0.90813 0.82422 0.78015 0.15195 0.01636 0.19498 1.17453 0.81369 0.78174 0.39261 0.89976 0.88309 0.71372 0.15520 0.09510 0.18027 1.17453 0.81369 0.78174 0.39260 0.89976 0.88307 0.71374 0.15516 0.09507 0.18027 1.17441 0.81396 0.75599 0.55765 0.92630 0.82800 0.84945 0.06276 0.18395 0.20315 1.17441 0.81396 0.75599 0.55765 0.92630 0.82831 0.84913 0.06275 0.18386 0.20322 1.17438 0.81400 0.74731 0.57032 0.92515 0.83320 0.85729 0.09135 0.25333 0.18164 1.17438 0.81400 0.74731 0.57032 0.92515 0.83346 0.85703 0.09133 0.25322 0.18177 1.17444 0.81404 0.75960 0.39872 0.90413 0.81929 0.84028 -0.12005 0.01911 -0.04205 1.17444 0.81404 0.75960 0.39872 0.90414 0.81958 0.84000 -0.12007 0.01843 -0.04133 1.17439 0.81403 0.75114 0.56282 0.92337 0.83415 0.85461 0.08488 0.19121 0.16881 1.17439 0.81403 0.75115 0.56280 0.92337 0.83440 0.85435 0.08501 0.19101 0.16907 1.17440 0.81404 0.75163 0.55218 0.91781 0.83481 0.85699 0.11397 0.20356 0.18531 1.17440 0.81404 0.75162 0.55219 0.91782 0.83511 0.85670 0.11383 0.20336 0.18544 1.17419 0.81432 0.72340 0.73201 0.86934 0.93166 0.93195 0.14395 0.24366 0.24015 1.17419 0.81432 0.72340 0.73200 0.86934 0.93168 0.93194 0.14396 0.24371 0.24010 0.51374 0.22586 0.51374 0.22587 0.51515 0.19824 0.51515 0.19825 0.51520 0.25136 0.51520 0.25135 0.51578 0.24810 0.51578 0.24811 0.50794 0.26115 0.50624 0.25436 0.51088 0.26330 0.51087 0.26331 0.50796 0.26118 0.50623 0.25432 0.47064 0.14608 0.47064 0.14608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.332520 -0.332521 -0.150453 -0.150476 0.170180 0.170175 0.308506 0.308476 -0.062151 -0.062131 -0.089708 -0.089623 -0.355618 -0.355582 -0.447968 -0.447964 0.432474 0.432448 -0.359410 -0.359578 -0.404706 -0.404510 -0.804645 -0.804641 0.260404 0.260391 0.286615 0.286604 0.233441 0.233448 0.236114 0.236113 0.230908 0.239397 0.225820 0.225821 0.230864 0.239446 0.383279 0.383282 0.00000 -5.36480215e-05 -1.22395816e-04 -1.00817793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0003 -0.2563 0.2563 -86.4965 -157.5345 -133.5815 -11.8383 0.0053 0.0215 39.3743 -31.6637 -7.7107 -11.8383 0.0053 0.0215 -0.0001 0.0337 4.1379 -0.0565 -0.0070 -1.4917 0.0594 -0.0024 2.4042 -36.2904 -11173.3335 -1596.6934 -445.6057 23.6182 -0.1979 -66.7814 0.6659 0.1042 0.3539 -2452.6409 -2279.4967 -280.4870 0.1539 0.0653 0.1727 0 -1071.2379947 7.669E-9 3.039E-5 29.2738537,-23.5411524,-5.7327013,-8.801451,0.0039434,0.0159918 C01 [X(C20H16O4)] -0.0000536 -0.0001224 -0.1008178 @ 0.000028124 -0.000012872 -0.000039555 -0.000029462 0.000012917 -0.000037259 0.000007267 0.000096948 -0.000036798 -0.000008222 -0.000095654 -0.000016822 0.000053816 0.000076518 -0.000029241 -0.000054075 -0.000076603 -0.000045921 -0.000037663 -0.000037202 0.000019171 0.000037395 0.000037790 0.000017088 0.000022026 0.000024492 0.000008493 -0.000021562 -0.000023672 0.000027106 -0.000087107 -0.000080486 0.000092416 0.000086562 0.000078866 0.000035565 -0.000000927 -0.000014842 0.000010968 0.000000763 0.000015556 0.000012409 -0.000010375 0.000010263 -0.000037716 0.000011240 -0.000010935 -0.000037197 0.000036081 0.000024049 -0.000030427 -0.000036050 -0.000024394 -0.000030632 -0.000018284 0.000000864 0.000034521 0.000018386 -0.000001701 0.000033955 -0.000014484 0.000004186 0.000000620 0.000014778 -0.000004099 0.000000531 0.000007888 -0.000008376 0.000014094 -0.000007802 0.000008456 0.000014050 0.000002245 0.000009475 -0.000000944 -0.000001661 -0.000010189 -0.000001511 0.000009021 -0.000002280 0.000010458 -0.000008845 0.000003005 0.000009435 -0.000005021 0.000006256 0.000000512 0.000005032 -0.000006290 0.000000545 -0.000005314 -0.000007029 -0.000004415 0.000005367 0.000006985 -0.000004371 0.000001640 -0.000005011 0.000003962 -0.000004965 -0.000005581 -0.000015765 -0.000010614 0.000008699 0.000001726 0.000010631 -0.000008788 0.000001855 -0.000001730 0.000005187 0.000003910 0.000005057 0.000005501 -0.000016107 -0.000023576 0.000020369 0.000015980 0.000024420 -0.000020383 0.000015313 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275179 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14903.inp" -scrdir="/scratch/" chk=000275179-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 000275179 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000030 0.125340 0.027391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.626832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.2917893459 272 640 272 84 84 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598801 0.000000 2.681346 4.845633 0.000000 4.845628 2.681338 5.475359 0.000000 2.444313 3.757691 3.684067 2.412486 0.000000 3.757694 2.444312 2.412484 3.684067 2.965457 0.000000 2.934304 4.977497 4.918029 2.913297 1.489993 4.455060 0.000000 4.977500 2.934305 2.913294 4.918030 4.455060 1.489993 5.944365 0.000000 1.381363 4.224157 2.411824 3.638807 1.387213 2.557917 2.506828 3.932245 0.000000 4.224159 1.381363 3.638809 2.411824 2.557916 1.387212 3.932244 2.506827 2.852204 0.000000 2.405612 3.770218 1.269500 4.206591 2.554062 1.480783 3.921764 2.571916 1.511017 2.470010 0.000000 3.770223 2.405611 4.206594 1.269500 1.480782 2.554062 2.571913 3.921762 2.470012 1.511017 2.938223 0.000000 4.096328 5.403032 6.039217 2.998989 2.541744 5.346786 1.421614 6.814047 3.669646 4.596603 4.998690 3.141015 0.000000 5.403083 4.096263 2.999126 6.039146 5.346790 2.541736 6.814049 1.421608 4.596630 3.669611 3.141030 4.998680 7.643538 0.000000 3.029000 6.094828 5.336257 4.113319 2.528190 5.310134 1.424350 6.759099 3.094192 4.983361 4.545417 3.739688 2.440538 7.627908 0.000000 6.094802 3.029074 4.113226 5.336334 5.310132 2.528199 6.759100 1.424354 4.983345 3.094226 3.739690 4.545420 7.627903 2.440533 7.523907 0.000000 5.092402 7.628303 7.544009 5.146358 4.364787 7.329731 2.875036 8.818630 5.205071 6.735912 6.697529 5.277869 2.468352 9.658783 2.463998 9.596627 0.000000 7.628315 5.092402 5.146362 7.544011 7.329734 4.364791 8.818634 2.875040 6.735919 5.205071 5.277879 6.697529 9.658781 2.468351 9.596632 2.464000 11.692533 0.000000 5.020557 6.750092 7.241639 4.220654 3.831128 6.719592 2.458354 8.196667 4.859590 5.980504 6.275352 4.501050 1.408078 9.018817 2.810030 8.994091 1.420854 11.051407 0.000000 6.750147 5.020501 4.220766 7.241582 6.719602 3.831130 8.196676 2.458358 5.980536 4.859566 4.501074 6.275347 9.018821 1.408085 8.994107 2.810029 11.051415 1.420845 10.402655 0.000000 4.205566 7.318237 6.675039 5.074864 3.828677 6.696272 2.467301 8.156717 4.449406 6.286837 5.928171 4.941275 2.818386 9.011076 1.412513 8.911689 1.417074 11.002582 2.430144 10.386651 0.000000 7.318215 4.205604 5.074791 6.675088 6.696264 3.828677 8.156710 2.467299 6.286821 4.449419 4.941275 5.928163 9.011060 2.818379 8.911685 1.412505 11.002570 1.417081 10.386626 2.430139 10.306047 0.000000 6.468067 9.077974 8.996978 6.524185 5.882568 8.847456 4.392754 10.336245 6.692546 8.233244 8.193504 6.759446 3.857688 11.168370 3.859955 11.100967 1.517793 13.209929 2.556186 12.563557 2.559024 12.509047 0.000000 9.077945 6.468131 6.524134 8.997022 8.847458 5.882572 10.336246 4.392757 8.233228 6.692576 6.759427 8.193527 11.168395 3.857708 11.100939 3.859934 13.209924 1.517793 12.563570 2.556210 12.509029 2.558999 14.727221 0.000000 4.563615 4.903369 6.146199 2.598277 2.757692 5.162926 2.177914 6.559698 3.921914 4.280144 5.044252 2.919254 1.093362 7.350682 3.433894 7.370111 3.454142 9.325320 2.171482 8.689526 3.911642 8.711343 4.726871 10.811257 0.000000 4.903472 4.563509 2.598572 6.146075 5.162937 2.757683 6.559707 2.177910 4.280202 3.921857 2.919288 5.044238 7.350686 1.093363 7.370129 3.433893 9.325331 3.454138 8.689531 2.171487 8.711373 3.911636 10.811216 4.726897 7.072413 0.000000 2.752285 6.171289 4.883869 4.550476 2.745728 5.104244 2.188733 6.466157 2.937391 4.989539 4.236099 3.976086 3.439087 7.340081 1.097566 7.174713 3.447904 9.217763 3.905512 8.660072 2.170257 8.526052 4.727332 10.693951 4.347624 7.135260 0.000000 6.171248 2.752414 4.550337 4.884013 5.104244 2.745746 6.466162 2.188740 4.989518 2.937451 3.976095 4.236104 7.340072 3.439085 7.174721 1.097566 9.217760 3.447905 8.660052 3.905512 8.526060 2.170248 10.694006 4.727294 7.135229 4.347628 6.817458 0.000000 5.978556 7.279910 8.125953 4.728133 4.706321 7.480675 3.445603 8.929877 5.774435 6.649317 7.135207 5.187610 2.166494 9.723511 3.906837 9.721592 2.178499 11.746323 1.096855 11.091707 3.426383 11.095298 2.757233 13.245621 2.489418 9.379265 5.002050 9.397363 0.000000 7.279992 5.978466 4.728310 8.125852 7.480684 4.706318 8.929884 3.445604 6.649361 5.774392 5.187639 7.135193 9.723509 2.166498 9.721611 3.906836 11.746332 2.178493 11.091704 1.096855 11.095328 3.426383 13.245589 2.757281 9.379254 2.489418 9.397395 5.002052 11.760406 0.000000 4.724629 8.195102 7.205782 6.037864 4.698941 7.438456 3.454263 8.859284 5.148035 7.130292 6.580692 5.853867 3.914757 9.706941 2.171871 9.578672 2.177534 11.658840 3.428288 11.060812 1.096534 10.953862 2.767808 13.147671 5.007954 9.412924 2.485644 9.168515 4.338811 11.763234 0.000000 8.195069 4.724681 6.037762 7.205857 7.438443 4.698942 8.859274 3.454261 7.130270 5.148050 5.853870 6.580677 9.706915 3.914753 9.578667 2.171862 11.658821 2.177543 11.060775 3.428286 10.953859 1.096536 13.147702 2.767768 9.412877 5.007951 9.168508 2.485628 11.763186 4.338814 11.575922 0.000000 6.859648 9.551756 9.412004 7.014520 6.370395 9.316359 4.907106 10.802951 7.140552 8.713908 8.637584 7.250508 4.175086 11.543240 4.555968 11.653189 2.179662 13.673731 2.818128 12.947475 3.353782 13.050269 1.105391 15.189892 4.906139 11.106314 5.482536 11.319190 2.699130 13.570248 3.638933 13.739963 0.000000 7.248264 9.266819 9.674956 6.631757 6.360456 9.296053 4.892394 10.776270 7.314721 8.551050 8.784323 7.050115 4.252134 11.699012 4.451513 11.435312 2.175453 13.634446 2.943054 13.076488 3.222049 12.847253 1.106864 15.147049 5.025608 11.420400 5.309757 10.944096 2.937548 13.813009 3.422889 13.418312 1.778679 0.000000 6.645131 9.734805 9.238593 7.258760 6.374781 9.307953 4.913089 10.783844 7.035223 8.807485 8.537510 7.376807 4.645116 11.602074 4.083826 11.547895 2.180683 13.644662 3.470697 12.992863 2.675971 12.949722 1.103426 15.156046 5.604141 11.234359 4.761227 11.135778 3.819709 13.664775 2.431013 13.585199 1.786784 1.783459 0.000000 9.735299 6.644365 7.259386 9.238096 9.307972 6.374788 10.783875 4.913105 8.807763 7.034880 7.377161 8.537210 11.601760 4.644984 11.548280 4.084013 13.644710 2.180687 12.992589 3.470503 12.950085 2.676250 15.156123 1.103430 11.233739 5.603944 11.136450 4.761551 13.664287 3.819395 13.585784 2.431562 15.664792 15.507882 15.598683 0.000000 9.550943 6.861138 7.013371 9.413116 9.316524 6.370534 10.803128 4.907214 8.713543 7.141337 7.249973 8.638314 11.543679 4.174380 11.653104 4.556777 13.673903 2.179681 12.947877 2.816995 13.050220 3.354812 15.190059 1.105371 11.106974 4.905010 11.318903 5.483651 13.570818 2.696938 13.739760 3.640555 15.586344 15.625992 15.664867 1.786806 0.000000 9.266986 7.247793 6.632047 9.674513 9.295857 6.360309 10.776047 4.892266 8.551044 7.314390 7.050190 8.783980 11.698990 4.253065 11.434860 4.450398 13.634189 2.175423 13.076422 2.944488 12.846820 3.220614 15.146781 1.106877 11.420551 5.027061 10.943439 5.308124 13.813072 2.940221 13.417742 3.420561 15.625559 15.613614 15.507523 1.783427 1.778694 0.000000 0.998586 6.069369 3.675160 4.864361 2.507202 4.507587 2.442415 5.825563 1.961710 4.733451 3.276948 3.970626 3.518946 6.319371 2.320002 6.902009 4.194640 8.547428 4.245315 7.687566 3.331142 8.176215 5.521721 10.014614 4.154814 5.814998 2.251737 6.887281 5.220235 8.228364 3.859995 9.023792 5.897887 6.346255 5.679222 10.646197 10.480046 10.234888 0.000000 6.069369 0.998586 4.864369 3.675149 4.507584 2.507204 5.825559 2.442421 4.733451 1.961710 3.970622 3.276948 6.319320 3.518862 6.902038 2.320126 8.547417 4.194645 7.687511 4.245242 8.176240 3.331215 10.014637 5.521800 5.814896 4.154679 6.887329 2.251940 8.228281 5.220119 9.023833 3.860092 10.480726 10.234760 10.645773 5.678342 5.899515 6.345818 6.656782 0.000000 C20H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,12,11,10,1,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)(21,24)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7794439 0.0992197 0.0913836 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= 15576 NPrTT= 80752 LenC2= 12462 LenP2D= 39224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.78725847305 -1070.90345709686 -0.116198623810 -1071.03121260404 -0.127755507178 -1070.31575389021 0.715458713835 -1071.18944183531 -0.873687945105 -1071.23576155743 -0.046319722122 -1071.23771924139 -0.001957683951 -1071.23801983241 -0.000300591025 -1071.23803178542 -0.000011953007 -1071.23804525153 -0.000013466113 -1071.23798814548 0.000057106049 -1071.23797907580 0.000009069686 -1071.23798632075 -0.000007244957 -1071.23799428509 -0.000007964337 -1071.23799500477 -0.000000719679 -1071.23799500971 -0.000000004939 -1071.23799501001 -0.000000000305 -1071.23799501012 -0.000000000105 -1071.23799501014 -0.000000000025 -1071.23799501 19 1.066016172248e+03 -6.218385822192e+03 2.220839865588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 680000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.03D+03 1.85D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 5.20D+02 4.45D+00. 120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.11D+00 9.83D-02. 120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.35D-03 3.06D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.59D-07 4.32D-05. 19 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.91D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.29D-14 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.892 24.609 210.718 -0.008 0.000 141.644 660.980 163.415 696.058 -0.018 -0.005 272.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5340.900S 2018-04-26T07:12:33.000+02:00 -18.81811 -18.81811 -18.76646 -18.76646 -10.00626 -10.00625 -10.00022 -10.00021 -9.93966 -9.93965 -9.93463 -9.93461 -9.92943 -9.92943 -9.92241 -9.92241 -9.91726 -9.91726 -9.91626 -9.91626 -9.91411 -9.91411 -9.90144 -9.90144 -1.00599 -1.00421 -0.95674 -0.95669 -0.80047 -0.79616 -0.77582 -0.74088 -0.71586 -0.69073 -0.68716 -0.68701 -0.65346 -0.64532 -0.61813 -0.59175 -0.56564 -0.56494 -0.55676 -0.53712 -0.52608 -0.52302 -0.49205 -0.47639 -0.46302 -0.44314 -0.43023 -0.42421 -0.42056 -0.41597 -0.40593 -0.38943 -0.38493 -0.38431 -0.38289 -0.38231 -0.38080 -0.37558 -0.37184 -0.37035 -0.35479 -0.34972 -0.34251 -0.33812 -0.33303 -0.32798 -0.32592 -0.32519 -0.31848 -0.31028 -0.30928 -0.30852 -0.25296 -0.24862 -0.24007 -0.23965 -0.22135 -0.21948 -0.21281 -0.20490 -0.14824 -0.07492 -0.05395 -0.05274 -0.04815 -0.02910 -0.01534 0.04151 0.04570 0.06795 0.07537 0.08267 0.09042 0.09292 0.09332 0.09825 0.10683 0.12459 0.12684 0.12732 0.13985 0.14111 0.14489 0.14610 0.15465 0.15468 0.16431 0.16820 0.16885 0.17181 0.18070 0.18181 0.18383 0.18922 0.19217 0.19913 0.20775 0.21842 0.23066 0.24014 0.24151 0.24225 0.25257 0.25307 0.25954 0.27293 0.27899 0.29318 0.29475 0.30349 0.30868 0.31366 0.31388 0.32144 0.32199 0.32344 0.32879 0.33955 0.33969 0.34183 0.34713 0.35295 0.35803 0.35922 0.36871 0.38049 0.38057 0.38258 0.39082 0.39280 0.39808 0.40179 0.40562 0.40667 0.40839 0.41480 0.41687 0.41883 0.43110 0.43701 0.44139 0.45850 0.46021 0.46365 0.46793 0.46891 0.48282 0.48864 0.49312 0.49778 0.51287 0.52860 0.53119 0.53702 0.54588 0.57392 0.58482 0.59727 0.60168 0.60269 0.62030 0.62229 0.63658 0.63886 0.64167 0.65362 0.67559 0.69142 0.70792 0.72823 0.72934 0.73609 0.75724 0.75929 0.78475 0.78792 0.80731 0.82217 0.83430 0.84906 0.87185 0.88214 0.88769 0.89275 0.90975 0.92355 0.94217 0.95634 0.95737 0.96565 0.98160 0.98280 0.99042 1.02268 1.02676 1.03556 1.04093 1.05443 1.06176 1.06731 1.07667 1.08400 1.08644 1.10069 1.10743 1.10881 1.14730 1.15477 1.16059 1.17805 1.19658 1.20984 1.21457 1.24333 1.27359 1.29659 1.36349 1.36392 1.46183 1.46496 1.63365 1.71778 1.72049 1.78491 22.24757 22.38373 22.43789 22.51410 22.55567 22.55660 22.56188 22.56325 22.59039 22.60366 22.62113 22.64147 22.64897 22.67069 22.69431 22.70075 22.70901 22.75622 22.77287 22.77914 41.48476 41.51551 41.53679 41.56832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.332520 -0.332521 -0.150453 -0.150475 0.170181 0.170173 0.308506 0.308478 -0.062148 -0.062130 -0.089712 -0.089630 -0.355619 -0.355587 -0.447963 -0.447959 0.432476 0.432452 -0.359412 -0.359580 -0.404705 -0.404509 -0.804646 -0.804641 0.260403 0.260391 0.286614 0.286603 0.233441 0.233447 0.236114 0.236113 0.230908 0.239397 0.225820 0.225820 0.230864 0.239445 0.383280 0.383282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C 0.050760 0.050761 -0.150453 -0.150475 0.170181 0.170173 0.308506 0.308478 -0.062148 -0.062130 -0.089712 -0.089630 -0.095216 -0.095196 -0.161349 -0.161356 0.432476 0.432452 -0.125971 -0.126133 -0.168590 -0.168396 -0.108520 -0.108512 0.00000 -4.91975876e-05 -3.19732333e-05 -1.00816986e-01 4.12892254e+02 2.46086557e+01 2.10718223e+02 -8.01476929e-03 -2.34467602e-04 1.41643768e+02 -5.6346 -4.7713 -0.0006 -0.0003 0.0008 4.6975 22.2211 28.3408 29.8107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1894 28.2944 29.7782 42.3179 47.5698 69.3421 70.0330 73.3852 88.7128 139.6364 148.7540 173.6582 183.3312 183.5442 264.7049 279.7734 310.0652 329.7681 347.4428 353.5363 358.1676 366.2152 397.2720 403.7976 406.0742 417.2971 435.1904 474.5718 484.8929 500.5762 523.6535 556.3710 577.5888 586.8041 605.4629 630.6995 636.3730 655.9622 709.6821 716.9351 756.8525 761.7690 766.2557 774.7861 817.5316 819.7009 835.5561 855.6341 857.9679 859.5284 861.1387 954.9736 962.4598 973.1616 980.8179 981.2046 988.3955 991.2126 1012.0759 1013.5580 1046.5672 1046.6024 1079.0253 1122.9422 1129.1297 1135.2039 1166.5030 1196.4465 1199.9652 1219.0115 1226.2544 1226.5532 1294.0271 1307.8146 1309.1666 1331.9788 1351.8574 1356.7496 1363.2781 1376.5875 1398.1382 1398.1603 1410.3996 1414.7573 1468.8559 1468.8941 1473.0978 1473.1617 1503.9717 1505.3799 1535.3778 1547.0603 1560.7154 1567.5389 1571.3874 1602.9744 1620.3663 1621.0405 2978.6549 2978.7190 3058.5110 3058.5254 3086.8140 3086.8369 3112.7607 3112.8036 3126.3031 3126.3573 3138.6391 3138.6926 3172.6485 3172.6609 3425.8088 3426.4621 4.1968 1.0712 1.0577 4.4071 4.2343 6.2304 5.1687 4.7640 6.7874 6.1143 6.4415 5.8448 5.0039 4.6070 7.1541 4.7505 3.4989 4.4154 7.9596 3.6165 8.2491 3.3034 7.7798 2.8384 3.0492 5.9031 7.3461 4.0706 9.6497 3.1144 2.6310 5.1917 1.2704 3.8065 1.6040 5.5540 6.8914 5.4388 4.2928 3.6605 10.1355 5.8101 3.3130 5.1901 2.4693 2.3378 1.6086 3.1187 1.2806 1.5807 5.8046 1.7631 1.2878 2.1497 1.3600 1.3754 1.4039 1.5772 3.1443 2.9041 1.5695 1.5693 3.2984 1.7977 1.3380 2.1239 3.4781 1.2077 1.1225 2.4463 2.8477 2.7084 2.6135 1.3593 1.3498 6.1182 2.4998 3.8323 4.3151 4.3012 1.2358 1.2359 3.1462 3.1913 1.0613 1.0612 1.0925 1.0938 2.7851 2.7089 11.5900 10.2864 8.7192 5.6450 6.3797 9.8284 6.2502 6.2890 1.0376 1.0376 1.0968 1.0968 1.0993 1.0993 1.0875 1.0875 1.0900 1.0900 1.0961 1.0961 1.0952 1.0952 1.0647 1.0646 0.0012 0.0005 0.0006 0.0047 0.0056 0.0177 0.0149 0.0151 0.0315 0.0702 0.0840 0.1039 0.0991 0.0914 0.2953 0.2191 0.1982 0.2829 0.5661 0.2663 0.6235 0.2610 0.7234 0.2727 0.2962 0.6057 0.8197 0.5401 1.3368 0.4598 0.4251 0.9469 0.2497 0.7723 0.3464 1.3017 1.6443 1.3788 1.2739 1.1085 3.4207 1.9865 1.1461 1.8356 0.9724 0.9255 0.6617 1.3453 0.5554 0.6880 2.5361 0.9474 0.7028 1.1995 0.7709 0.7802 0.8081 0.9130 1.8976 1.7577 1.0129 1.0128 2.2627 1.3356 1.0050 1.6126 2.7884 1.0186 0.9523 2.1418 2.5229 2.4007 2.5784 1.3698 1.3630 6.3954 2.6916 4.1563 4.7250 4.8023 1.4233 1.4234 3.6874 3.7635 1.3491 1.3491 1.3968 1.3986 3.7117 3.6169 16.0977 14.5054 12.5134 8.1725 9.2814 14.8795 9.6688 9.7369 5.4239 5.4241 6.0449 6.0448 6.1716 6.1717 6.2085 6.2087 6.2768 6.2771 6.3618 6.3620 6.4950 6.4950 7.3625 7.3643 2.3297 0.0837 0.1361 1.0807 1.8627 0.0130 0.8365 0.0846 1.9197 1.1631 0.2166 0.3595 1.2355 0.3885 6.8231 0.3276 0.8693 1.3834 0.1038 0.5628 12.7895 0.0081 0.8839 1.0933 0.7995 2.7361 19.6253 1.5444 1.2591 14.8921 24.5857 10.1872 155.0293 0.1197 14.9594 15.3604 1.0142 12.1257 0.8208 0.6909 6.7414 35.1273 1.3202 0.0393 85.4797 1.0104 31.5294 0.1390 4.5757 1.8543 5.4156 30.2808 0.0047 38.3930 0.9225 6.6460 0.8286 3.4861 14.1242 0.0383 20.0533 12.5602 243.9166 2.2256 25.0732 16.9649 0.1288 97.3614 0.0000 251.5212 0.0041 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