Gaussian 09 GINC-KIMIK2026 CBGUSER 000097332 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:25,27,26,24,23,19,22,18,17,15,12,16,21,20,14,9,8,13,10,11,5,4,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:47OOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s10;s10;s5s8s11;s3s8;s9;s4s15;s14s16;s12;s12;s6s18;s7s20;s19s21;s2;s3;s4;s6;s7;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22187.inp" -scrdir="/scratch/" chk=000097332.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097332 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 12 14 15 15 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 10 11 23 14 24 16 25 13 20 26 21 27 9 13 14 15 11 12 13 18 19 17 16 28 17 29 20 30 22 31 21 22 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3709 1.386 1.3782 1.4148 1.362 1.4263 1.3613 1.4267 1.2237 1.3623 1.4261 1.3623 1.4262 1.3932 1.4709 1.3971 1.3951 1.3455 1.4737 1.4828 1.3952 1.3952 1.3954 1.3949 1.0871 1.3955 1.0854 1.395 1.0879 1.3947 1.0874 1.3949 1.3949 1.0867 1.0944 1.0959 1.0918 1.0933 1.0945 1.0948 1.0954 1.095 1.0954 1.0947 1.0946 1.0934 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 11 14 16 20 21 9 9 13 1 1 8 1 1 11 2 2 10 10 10 18 5 5 8 3 3 8 9 9 16 4 4 15 14 14 16 12 12 20 12 12 22 6 6 18 7 7 20 19 19 21 2 2 2 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 6 6 6 42 42 43 7 7 7 45 45 46 1 2 3 4 6 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 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 23 24 25 26 27 13 14 14 8 15 15 11 12 12 10 13 13 18 19 19 8 11 11 8 17 17 16 28 28 15 17 17 16 29 29 20 30 30 22 31 31 18 21 21 20 22 22 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.4986 110.8374 117.0372 117.0616 117.0314 117.0255 118.9176 120.3354 120.747 122.8413 117.1487 120.01 124.5447 112.9509 122.4953 123.0916 118.0584 118.845 120.0361 120.0052 119.9587 121.8633 121.7908 116.3458 122.6548 117.8027 119.5425 119.8302 120.2017 119.9681 119.9489 119.949 120.102 120.18 116.5727 123.2473 120.015 120.5175 119.4637 120.0265 120.8126 119.1609 119.4657 120.5369 119.9974 120.5512 119.4453 120.0034 119.999 119.606 120.3949 107.885 111.1895 112.7067 107.5903 107.5261 109.7278 108.2789 109.8616 111.5524 108.6374 108.7144 109.7303 111.5765 107.1481 111.5813 106.9214 112.3235 106.9249 110.5007 110.6048 108.2627 110.0874 108.6681 108.6544 110.5054 110.6289 108.2558 110.087 108.657 108.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 23 23 11 11 11 24 24 14 14 14 25 25 16 16 16 26 26 20 20 20 27 27 21 21 21 13 13 14 14 9 9 14 14 9 9 13 13 1 1 8 8 1 1 12 12 1 1 11 11 2 2 10 10 10 10 19 19 10 10 18 18 3 3 8 8 9 9 28 28 4 4 15 15 12 12 30 30 12 12 31 31 6 6 18 18 7 7 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 10 10 11 11 23 23 23 14 14 24 24 24 16 16 25 25 25 20 20 26 26 26 21 21 27 27 27 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 8 15 11 12 10 13 33 34 35 8 17 36 37 38 15 17 39 40 41 18 21 42 43 44 20 22 45 46 47 1 15 1 15 5 11 5 11 3 17 3 17 16 28 16 28 2 13 2 13 18 19 18 19 5 8 5 8 20 30 20 30 22 31 22 31 16 29 16 29 4 17 4 17 14 29 14 29 6 21 6 21 21 32 21 32 7 22 7 22 19 32 19 32 0.5819 -179.4972 -1.0551 -179.979 -90.0023 90.8219 -178.296 -60.5417 63.1458 -89.9957 90.0212 168.0312 -73.4683 48.4429 179.9975 -0.0146 63.3243 -179.9593 -63.2362 -90.0355 89.9986 61.1684 -60.9932 -179.9345 89.9928 -89.9473 61.5485 -60.6321 -179.5693 0.0321 -179.8866 179.9414 0.0227 179.6738 -0.2392 -0.2351 179.8519 -179.9772 0.0056 -0.0695 179.9133 -179.9601 0.0496 -0.0369 179.9728 -178.3293 0.8404 0.4958 179.6655 -91.0981 88.9496 89.9528 -89.9994 -0.8733 179.0397 179.9149 -0.172 -179.9573 0.7591 -0.005 -179.2887 179.9553 -0.063 0.0031 179.9847 179.9639 0.0692 -0.0197 -179.9145 -179.9892 0.0229 0.0011 -179.9868 -179.9824 -0.095 0.0055 179.8929 -179.9681 -0.002 -0.6769 179.2892 0.0059 -179.9765 -179.976 0.0416 0.037 179.9767 -179.9288 0.0109 179.9275 -0.0902 -0.0129 179.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16269 LenP2D= 49861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.45D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00432 0.00578 0.01166 0.01339 0.01347 0.01419 0.01445 0.01765 0.01858 0.01917 0.01978 0.02057 0.02072 0.02103 0.02147 0.02150 0.02153 0.02154 0.02156 0.02158 0.02160 0.02166 0.02170 0.02175 0.02191 0.02204 0.02277 0.02355 0.02406 0.02939 0.03412 0.04250 0.04632 0.09870 0.10156 0.10186 0.10238 0.10291 0.10732 0.10736 0.10775 0.10842 0.10921 0.14464 0.15413 0.15768 0.15912 0.15965 0.15986 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16022 0.16031 0.16062 0.16131 0.16172 0.16270 0.17194 0.21469 0.22018 0.23093 0.23524 0.23634 0.23955 0.24409 0.24599 0.24727 0.24846 0.24938 0.24946 0.24969 0.25013 0.25143 0.25167 0.25777 0.30292 0.31289 0.31987 0.33847 0.33979 0.34103 0.34197 0.34241 0.34259 0.34278 0.34284 0.34297 0.34350 0.34421 0.34450 0.34474 0.34530 0.34659 0.34808 0.35039 0.35092 0.35171 0.35249 0.35500 0.35768 0.37751 0.39272 0.40252 0.41402 0.41612 0.41702 0.41860 0.42303 0.42887 0.43771 0.45086 0.45349 0.45896 0.46161 0.46392 0.46497 0.46534 0.47660 0.48141 0.48664 0.49333 0.50912 0.52289 0.52804 0.54571 0.58480 0.61721 0.91673 0.97042 RFO step: Lambda=-1.96733121D-07. 1 2 3 0.00148949 0.00000104 0.00000000 0.00000082 0.00000019 0.00000019 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 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.64804 2.65658 2.64352 2.80365 2.63365 2.79206 2.63695 2.77396 2.42601 2.67844 2.79980 2.66292 2.80366 2.70929 2.79494 2.72596 2.64701 2.63246 2.78454 2.80372 2.69361 2.69570 2.66916 2.66569 2.06224 2.67440 2.06387 2.65342 2.06436 2.65908 2.06014 2.69685 2.66862 2.06837 2.07997 2.07911 2.09097 2.08114 2.09148 2.07929 2.09076 2.07759 2.09138 2.09100 2.08921 2.07982 2.09022 2.08638 2.07940 2.12718 2.06072 2.11235 2.05660 1.99114 2.01617 2.06103 2.01415 2.19946 2.11706 1.99438 2.17134 2.07650 1.94273 2.26363 2.05533 2.08851 2.13482 2.07635 2.14120 2.06563 2.16260 2.09570 2.02445 2.20612 1.96712 2.10982 2.06119 2.10942 2.11242 2.01476 2.16791 2.10010 2.10669 2.03945 2.13652 2.11524 2.10490 2.06297 2.09942 2.08150 2.10197 2.06196 2.12568 2.09509 2.14460 2.06237 2.07529 2.11450 2.10959 2.05885 1.82194 1.92070 1.92382 1.94330 1.91937 1.93196 1.82345 1.92830 1.91502 1.92029 1.95028 1.92439 1.94033 1.83149 1.94056 1.91799 1.91585 1.91606 1.92127 1.93905 1.84087 1.91510 1.91819 1.92830 1.91500 1.94009 1.83710 1.91692 1.91897 1.93443 0.01113 3.12335 -0.09218 3.07426 -2.39140 0.84999 3.03861 -1.15755 0.97815 -0.75596 2.40276 -2.70256 -0.63798 1.48741 -3.12393 0.04856 1.03702 3.10959 -1.10321 -2.00825 1.16563 1.10353 -1.02147 -3.11125 1.04516 -2.14331 1.14699 -0.97675 -3.07218 0.16328 -2.94586 -3.10986 0.06418 2.86467 -0.24486 -0.12990 3.04375 3.08148 -0.07852 -0.20367 2.91951 -3.11471 0.00794 -0.00354 3.11912 -3.04525 -0.00628 0.06626 3.10523 -0.24711 2.89524 2.92273 -0.21811 0.09968 -3.07266 -2.93740 0.17344 3.13913 -0.01624 -0.00318 3.12463 -3.11961 -0.00371 0.02273 3.13863 -3.12245 -0.01503 0.03520 -3.14056 3.12592 -0.04527 0.00330 3.11529 3.13912 0.03364 0.02985 -3.07563 3.13770 -0.03559 0.00957 3.11946 -0.00335 3.11409 -3.11894 -0.00150 -0.02570 -3.12008 -3.13440 0.05440 -3.13186 0.03321 -0.03524 3.12983 -0.00004 0.00000 0.00001 0.00010 -0.00007 0.00006 -0.00005 0.00000 -0.00003 -0.00003 0.00007 0.00004 0.00008 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00013 0.00000 0.00002 -0.00007 0.00004 0.00003 -0.00008 -0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00012 0.00011 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00000 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0.00002 0.00018 0.00038 0.00026 0.00052 0.00103 0.00091 0.00105 -0.00113 -0.00090 0.00089 0.00095 0.00099 -0.00008 0.00008 -0.00002 -0.00001 -0.00002 -0.00016 0.00009 0.00102 0.00095 0.00093 0.00086 0.00109 0.00044 0.00034 0.00044 -0.00013 -0.00021 -0.00007 -0.00015 0.00031 0.00016 0.00023 0.00008 0.00036 0.00012 0.00044 0.00020 0.00005 0.00000 0.00012 0.00007 0.00012 -0.00014 -0.00011 -0.00038 0.00108 0.00089 0.00130 0.00112 -0.00045 -0.00031 -0.00018 -0.00004 0.00001 -0.00003 0.00018 0.00014 -0.00002 0.00006 -0.00020 -0.00012 -0.00029 -0.00023 -0.00007 -0.00001 0.00010 -0.00006 0.00014 -0.00001 -0.00013 -0.00019 0.00003 -0.00002 0.00026 0.00001 0.00029 0.00004 0.00004 0.00009 -0.00005 0.00001 -0.00019 -0.00043 0.00007 -0.00017 -0.00007 -0.00012 0.00015 0.00010 -0.00008 0.00008 0.00007 0.00016 -0.00005 0.00015 -0.00005 0.00007 -0.00004 -0.00005 0.00016 0.00012 0.00015 0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00011 0.00010 -0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00016 -0.00021 -0.00003 0.00013 -0.00034 0.00004 0.00006 -0.00011 0.00000 0.00008 -0.00008 0.00003 -0.00013 0.00009 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00001 -0.00012 0.00010 0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00007 -0.00004 0.00003 0.00001 0.00000 0.00007 -0.00007 -0.00003 0.00002 0.00000 -0.00022 0.00018 0.00004 -0.00004 -0.00005 0.00009 -0.00003 -0.00003 -0.00013 -0.00012 0.00006 0.00023 0.00005 0.00003 -0.00010 0.00004 0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00006 0.00000 -0.00011 -0.00004 -0.00007 0.00014 0.00000 0.00007 -0.00003 -0.00015 0.00002 0.00017 0.00002 -0.00004 0.00007 0.00004 0.00015 0.00031 0.00026 0.00049 0.00156 0.00138 0.00156 -0.00065 -0.00033 0.00209 0.00218 0.00209 0.00002 0.00009 -0.00008 -0.00008 -0.00010 -0.00048 -0.00017 0.00135 0.00128 0.00125 0.00114 0.00129 0.00058 0.00047 0.00059 -0.00020 -0.00017 -0.00021 -0.00018 0.00044 0.00013 0.00043 0.00012 0.00050 0.00016 0.00050 0.00016 0.00013 0.00009 0.00010 0.00006 0.00000 -0.00023 -0.00019 -0.00042 0.00096 0.00080 0.00114 0.00098 -0.00044 -0.00014 -0.00021 0.00008 -0.00003 -0.00003 0.00012 0.00012 0.00001 0.00003 -0.00014 -0.00013 -0.00037 -0.00031 -0.00007 -0.00001 0.00007 0.00000 0.00012 0.00005 -0.00009 -0.00016 -0.00002 -0.00008 0.00034 0.00004 0.00033 0.00004 0.00002 0.00010 0.00000 0.00008 -0.00033 -0.00048 -0.00002 -0.00017 0.00001 -0.00007 0.00014 0.00006 2.64796 2.65666 2.64359 2.80381 2.63361 2.79221 2.63690 2.77403 2.42598 2.67839 2.79997 2.66304 2.80382 2.70928 2.79495 2.72591 2.64702 2.63243 2.78465 2.80382 2.69360 2.69565 2.66919 2.66571 2.06225 2.67440 2.06388 2.65344 2.06435 2.65915 2.06013 2.69686 2.66857 2.06837 2.07996 2.07913 2.09096 2.08116 2.09149 2.07922 2.09074 2.07760 2.09137 2.09099 2.08917 2.07982 2.09020 2.08639 2.07942 2.12718 2.06057 2.11214 2.05658 1.99126 2.01582 2.06107 2.01422 2.19936 2.11706 1.99446 2.17126 2.07653 1.94260 2.26372 2.05538 2.08848 2.13477 2.07634 2.14117 2.06568 2.16256 2.09575 2.02444 2.20601 1.96722 2.10982 2.06125 2.10937 2.11241 2.01477 2.16792 2.10008 2.10667 2.03940 2.13659 2.11519 2.10493 2.06298 2.09942 2.08157 2.10190 2.06193 2.12570 2.09509 2.14437 2.06255 2.07534 2.11446 2.10954 2.05895 1.82192 1.92067 1.92369 1.94318 1.91943 1.93219 1.82350 1.92833 1.91492 1.92032 1.95030 1.92436 1.94029 1.83148 1.94053 1.91802 1.91591 1.91606 1.92116 1.93901 1.84080 1.91524 1.91819 1.92836 1.91497 1.93994 1.83712 1.91709 1.91899 1.93439 0.01120 3.12339 -0.09202 3.07457 -2.39113 0.85048 3.04017 -1.15617 0.97971 -0.75661 2.40242 -2.70047 -0.63581 1.48950 -3.12390 0.04865 1.03694 3.10952 -1.10331 -2.00873 1.16545 1.10489 -1.02019 -3.11000 1.04630 -2.14202 1.14756 -0.97627 -3.07159 0.16307 -2.94604 -3.11008 0.06400 2.86511 -0.24474 -0.12947 3.04387 3.08198 -0.07836 -0.20317 2.91967 -3.11458 0.00803 -0.00343 3.11917 -3.04525 -0.00651 0.06607 3.10481 -0.24615 2.89604 2.92387 -0.21713 0.09924 -3.07281 -2.93762 0.17352 3.13910 -0.01627 -0.00307 3.12475 -3.11960 -0.00369 0.02259 3.13850 -3.12282 -0.01533 0.03513 -3.14057 3.12599 -0.04527 0.00342 3.11535 3.13903 0.03348 0.02983 -3.07571 3.13804 -0.03555 0.00990 3.11949 -0.00334 3.11419 -3.11894 -0.00142 -0.02602 -3.12056 -3.13441 0.05424 -3.13185 0.03313 -0.03510 3.12989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000025 0.007200 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211289e-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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 12 14 15 15 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 10 11 23 14 24 16 25 13 20 26 21 27 9 13 14 15 11 12 13 18 19 17 16 28 17 29 20 30 22 31 21 22 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4013 1.4058 1.3989 1.4836 1.3937 1.4775 1.3954 1.4679 1.2838 1.4174 1.4816 1.4092 1.4836 1.4337 1.479 1.4425 1.4007 1.393 1.4735 1.4837 1.4254 1.4265 1.4125 1.4106 1.0913 1.4152 1.0922 1.4041 1.0924 1.4071 1.0902 1.4271 1.4122 1.0945 1.1007 1.1002 1.1065 1.1013 1.1068 1.1003 1.1064 1.0994 1.1067 1.1065 1.1056 1.1006 1.1061 1.1041 1.1004 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 11 14 16 20 21 9 9 13 1 1 8 1 1 11 2 2 10 10 10 18 5 5 8 3 3 8 9 9 16 4 4 15 14 14 16 12 12 20 12 12 22 6 6 18 7 7 20 19 19 21 2 2 2 33 33 34 3 3 3 36 36 37 4 4 4 39 39 40 6 6 6 42 42 43 7 7 7 45 45 46 1 2 3 4 6 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 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 23 24 25 26 27 13 14 14 8 15 15 11 12 12 10 13 13 18 19 19 8 11 11 8 17 17 16 28 28 15 17 17 16 29 29 20 30 30 22 31 31 18 21 21 20 22 22 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.8782 118.0708 121.0287 117.8346 114.0836 115.5177 118.0881 115.4026 126.02 121.2986 114.2694 124.4086 118.9746 111.3103 129.6964 117.7617 119.6626 122.316 118.9663 122.6819 118.3518 123.9077 120.0746 115.9923 126.4016 112.7076 120.8835 118.0976 120.8606 121.0328 115.4374 124.2122 120.3267 120.7045 116.8517 122.4134 121.1941 120.6017 118.1996 120.2879 119.2613 120.4342 118.1416 121.7925 120.0401 122.8763 118.1649 118.9055 121.1518 120.8707 117.9637 104.3897 110.0481 110.2265 111.343 109.9719 110.6934 104.476 110.4835 109.7224 110.0243 111.7429 110.2596 111.173 104.9366 111.1862 109.893 109.77 109.7819 110.0806 111.0993 105.4738 109.727 109.9043 110.4833 109.7212 111.1588 105.258 109.8314 109.9488 110.8349 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 23 23 11 11 11 24 24 14 14 14 25 25 16 16 16 26 26 20 20 20 27 27 21 21 21 13 13 14 14 9 9 14 14 9 9 13 13 1 1 8 8 1 1 12 12 1 1 11 11 2 2 10 10 10 10 19 19 10 10 18 18 3 3 8 8 9 9 28 28 4 4 15 15 12 12 30 30 12 12 31 31 6 6 18 18 7 7 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 10 10 11 11 23 23 23 14 14 24 24 24 16 16 25 25 25 20 20 26 26 26 21 21 27 27 27 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 8 15 11 12 10 13 33 34 35 8 17 36 37 38 15 17 39 40 41 18 21 42 43 44 20 22 45 46 47 1 15 1 15 5 11 5 11 3 17 3 17 16 28 16 28 2 13 2 13 18 19 18 19 5 8 5 8 20 30 20 30 22 31 22 31 16 29 16 29 4 17 4 17 14 29 14 29 6 21 6 21 21 32 21 32 7 22 7 22 19 32 19 0.6376 178.9548 -5.2813 176.1422 -137.0168 48.701 174.0995 -66.323 56.0439 -43.3134 137.6678 -154.8452 -36.5538 85.2221 -178.9878 2.7823 59.4167 178.1664 -63.2093 -115.0645 66.7856 63.2279 -58.5256 -178.2617 59.8835 -122.8024 65.7176 -55.9634 -176.023 9.355 -168.7856 -178.182 3.6775 164.1335 -14.0295 -7.4428 174.3941 176.556 -4.4987 -11.6696 167.2757 -178.4599 0.4551 -0.2027 178.7123 -174.4799 -0.3596 3.7965 177.9168 -14.1583 165.8848 167.4602 -12.4966 5.7111 -176.0506 -168.3009 9.9374 179.859 -0.9307 -0.1823 179.028 -178.7403 -0.2128 1.3026 179.8301 -178.9032 -0.861 2.0171 -179.9407 179.1019 -2.5939 0.1889 178.4931 179.8584 1.9275 1.7103 -176.2206 179.7771 -2.0394 0.5483 178.7318 -0.1922 178.424 -178.7023 -0.0861 -1.4722 -178.7674 -179.5877 3.1171 -179.4422 1.9025 -2.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 352.20979999999975 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2.785517 5.115706 4.985757 6.467476 3.867105 1.412461 2.451280 1.415232 0.000000 2.693932 4.391400 7.571573 6.936651 6.160417 2.420299 3.759768 5.056896 4.071775 2.497472 3.825978 1.425395 4.997592 6.389635 4.715401 6.113956 6.824622 0.000000 3.714179 2.864300 7.698615 8.429717 5.422585 4.247403 3.722177 5.368894 4.965633 2.544831 3.145900 1.426501 4.618403 6.810991 6.064634 7.338716 7.655787 2.449050 0.000000 4.090243 5.358928 8.967872 8.161893 7.424763 1.417368 2.491112 6.454986 5.466374 3.796982 5.042836 2.465073 6.314698 7.793721 6.027276 7.434220 8.206592 1.404130 2.830595 0.000000 4.987279 5.294209 9.660109 9.359400 7.724632 2.485339 1.409157 7.182651 6.385207 4.330015 5.349417 2.857197 6.761488 8.590435 7.130963 8.527059 9.169004 2.452447 2.455629 1.427110 0.000000 4.817947 4.200772 9.076072 9.458217 6.825438 3.757234 2.420443 6.700659 6.157085 3.824049 4.547562 2.457561 6.018536 8.141734 7.127192 8.465817 8.907316 2.813490 1.407122 2.445233 1.412175 0.000000 4.811928 1.483630 5.626684 8.619000 2.886880 7.830955 7.577188 4.408490 5.129125 3.624123 2.472101 4.247140 3.027251 5.466518 6.523385 7.243981 6.792591 5.590963 4.023390 6.511087 6.377126 5.233827 0.000000 5.501687 5.304839 1.477495 6.044926 2.838394 10.143901 11.166620 3.143231 4.487133 5.555529 4.602500 6.970863 3.253714 2.499630 5.207463 4.842110 3.610064 7.856686 7.701564 9.209149 9.778069 9.081327 4.991256 0.000000 6.057434 8.902939 5.011337 1.467915 7.271440 9.808438 12.071413 5.170088 4.862778 7.305290 7.537150 8.428707 6.618850 4.292132 3.719248 2.452508 2.879999 8.371888 9.761258 9.617005 10.798153 10.843368 9.564345 6.283594 0.000000 5.912792 7.475748 10.667789 9.275702 9.457934 1.481593 3.162322 8.240976 7.147663 5.864706 7.113275 4.682193 8.296371 9.459410 7.435239 8.778906 9.692628 3.462165 5.044561 2.432676 3.114737 4.399565 8.431966 10.859969 10.713125 0.000000 6.957389 7.590377 11.818583 10.886601 9.967701 3.074511 1.483635 9.299246 8.341871 6.533096 7.626559 5.106054 8.991028 10.665975 8.853165 10.258492 11.081576 4.402710 4.737524 3.096440 2.447076 3.538235 8.732024 12.072784 12.348945 3.494971 0.000000 2.559270 6.149502 5.323799 2.593034 5.824467 5.794560 8.033187 3.488398 2.172829 3.964999 4.795928 4.706394 4.663401 3.940152 1.091292 2.183569 3.445974 4.393289 6.104152 5.580260 6.797057 7.000057 7.181240 6.274962 4.057528 6.804838 8.304322 0.000000 5.275841 7.200535 2.463561 2.795093 5.092400 9.829749 11.635491 3.449205 3.876479 6.180576 5.958928 7.548967 4.732793 2.140418 3.454398 2.202880 1.092150 7.910146 8.718489 9.289548 10.259071 9.984940 7.595024 3.754531 2.597653 10.723560 12.167831 4.370147 0.000000 2.336249 4.939947 7.228447 6.044460 6.261178 2.604736 4.634826 4.753064 3.570753 2.717673 4.094609 2.193279 5.014795 5.959702 3.947214 5.343877 6.197875 1.092413 3.448258 2.148164 3.431227 3.905644 6.105894 7.637475 7.494981 3.633288 5.113037 3.485720 7.263390 0.000000 4.112240 2.137475 7.439518 8.773731 4.872511 5.337489 4.592624 5.302411 5.184773 2.770169 2.858323 2.178001 4.293268 6.714779 6.417189 7.584832 7.711189 3.437165 1.090181 3.920766 3.442520 2.173154 3.219981 7.330323 10.027687 6.103914 5.628419 6.621560 8.732725 4.353360 0.000000 5.813914 4.637902 9.836914 10.485815 7.385646 4.634470 2.605421 7.545425 7.116370 4.721370 5.245240 3.455398 6.718376 8.986508 8.143040 9.458279 9.829433 3.907721 2.181398 3.427854 2.154485 1.094533 5.520146 9.759400 11.853797 5.134856 3.730330 8.055626 10.895623 4.999699 2.520960 0.000000 5.641817 2.055306 6.673788 9.648845 3.835838 8.139804 7.476618 5.455419 6.102133 4.343726 3.333545 4.676801 4.047154 6.538038 7.501333 8.281179 7.862745 6.035522 4.109445 6.771398 6.402759 5.136820 1.100671 6.007378 10.622839 8.687018 8.673776 8.098819 8.670935 6.696468 3.164395 5.202111 0.000000 5.168587 2.128564 4.996087 8.498978 2.230231 8.689697 8.571653 4.231992 5.211034 4.151427 2.812975 5.020589 2.820689 5.071799 6.574886 7.104279 6.461303 6.366095 4.931717 7.389960 7.335385 6.202605 1.100220 4.288122 9.309895 9.361987 9.667630 7.356538 7.157770 6.775413 4.113651 6.503992 1.817535 0.000000 4.808166 2.135560 5.653535 8.524224 3.331819 7.663520 7.580080 4.449462 5.109641 3.713312 2.746404 4.304241 3.276896 5.469146 6.456934 7.174744 6.748709 5.507021 4.228414 6.422729 6.389647 5.377256 1.106494 4.887429 9.472733 8.108139 8.812957 7.095521 7.541141 5.947240 3.627485 5.741098 1.807696 1.815264 0.000000 6.564748 6.331004 2.051664 6.594084 3.795979 11.211862 12.258991 4.174952 5.487461 6.656275 5.691076 8.070953 4.333767 3.312914 6.073805 5.517455 4.185338 8.943879 8.788094 10.297767 10.873148 10.167487 5.900452 1.101292 6.603172 11.904404 13.172658 7.147863 4.046564 8.695994 8.388569 10.827715 6.866146 5.117012 5.782593 0.000000 5.212424 5.195657 2.133630 5.966359 3.196539 9.621354 10.723730 3.103858 4.285232 5.275828 4.448705 6.621502 3.299403 2.680437 5.010911 4.772519 3.713672 7.416629 7.401957 8.740945 9.355367 8.734659 4.841588 1.106763 6.319357 10.219111 11.684242 6.017665 3.974833 7.165819 7.121213 9.448159 5.886681 4.331966 4.502328 1.809004 0.000000 5.480588 4.608191 2.119177 6.716289 2.068158 10.060489 10.805839 3.234112 4.653098 5.282015 4.136610 6.657549 2.847927 2.980522 5.591188 5.427001 4.278556 7.698043 7.213726 9.011185 9.432291 8.605065 4.183883 1.100312 7.074551 10.807334 11.746772 6.639724 4.562881 7.627930 6.711772 9.192675 5.138027 3.355062 4.243645 1.822446 1.810797 0.000000 6.316649 8.901536 4.757135 2.133549 7.062321 10.331695 12.440576 5.187359 5.067694 7.484555 7.582683 8.679581 6.554057 4.198038 4.074735 2.763571 2.859525 8.758371 9.946423 10.036613 11.140860 11.082758 9.557375 6.135485 1.106380 11.327470 12.707490 4.541304 2.411572 7.961125 10.120538 12.051883 10.599758 9.203632 9.577642 6.394882 6.364730 6.862197 0.000000 6.769162 9.817991 6.110609 2.048274 8.312205 10.126159 12.533969 6.148821 5.684461 8.082870 8.436449 9.105691 7.605458 5.358379 4.419846 3.323397 3.950485 8.906093 10.469144 10.075246 11.315999 11.474666 10.542546 7.374747 1.099414 11.014553 12.710955 4.519636 3.691593 7.968097 10.812451 12.508009 11.590867 10.334220 10.438307 7.681551 7.375727 8.169602 1.805703 0.000000 6.366269 9.024284 4.764458 2.133965 7.274858 10.205064 12.453534 5.246140 5.111345 7.547080 7.679152 8.722631 6.686423 4.226805 4.102278 2.790547 2.875779 8.713262 10.048471 9.985523 11.160581 11.167351 9.532240 5.890102 1.106709 11.003571 12.838127 4.561119 2.372768 7.843281 10.279044 12.173826 10.617405 9.245625 9.344070 6.096423 5.843295 6.794102 1.810305 1.804744 0.000000 5.626037 7.182506 10.141178 8.918207 9.051808 2.131954 3.825041 7.804451 6.775527 5.590162 6.774429 4.554852 7.893283 8.977309 7.089117 8.383546 9.231230 3.418621 5.034158 2.737884 3.524840 4.601556 8.009410 10.246294 10.321181 1.106509 4.436472 6.538181 10.235818 3.478603 6.042186 5.391157 8.328280 8.929492 7.559606 11.261671 9.528953 10.245230 10.982803 10.663166 10.508655 0.000000 6.554648 7.616014 11.295567 10.221554 9.834367 2.143992 2.489035 8.854017 7.853700 6.290914 7.453133 4.975916 8.741287 10.138554 8.275759 9.643017 10.484064 3.950148 5.024971 2.717749 2.855837 4.125426 8.517237 11.400446 11.666105 1.105565 2.966562 7.710095 11.533525 4.371724 6.035555 4.658824 8.633221 9.508880 8.223058 12.456828 10.770041 11.258353 12.239236 12.011222 11.950892 1.808997 0.000000 6.607941 8.476920 11.363826 9.537412 10.340061 2.067974 3.959219 8.958797 7.775962 6.729347 8.026725 5.614265 9.141766 10.108875 7.888197 9.192167 10.209497 4.300201 6.063275 3.329081 4.072806 5.414221 9.464529 11.635344 10.957868 1.100592 3.945782 7.144454 11.212527 4.279959 7.137259 6.133098 9.755274 10.367924 9.132642 12.664427 10.985756 11.648760 11.624164 11.153869 11.279079 1.806897 1.812502 0.000000 6.964082 7.444450 11.732663 10.905356 9.784371 3.713257 2.128882 9.236563 8.326455 6.502903 7.528640 5.136824 8.869629 10.602692 8.868327 10.253383 11.042328 4.619910 4.676311 3.503487 2.771870 3.553900 8.657351 12.043272 12.349122 4.420243 1.106096 8.358927 12.124788 5.371854 5.462452 3.647460 8.565111 9.536128 8.875975 13.143795 11.752496 11.659515 12.617258 12.728661 12.899810 5.326044 3.999592 4.884049 0.000000 6.637417 7.810278 11.595774 10.247387 9.996693 2.361385 2.145376 9.064178 7.983897 6.432753 7.647564 5.076154 8.932294 10.374048 8.337606 9.731925 10.659302 4.114507 5.018010 2.822637 2.721710 4.009974 9.007092 11.940159 11.711438 2.900318 1.104065 7.686014 11.731651 4.619479 6.007265 4.449646 9.078801 9.907965 9.031742 13.033780 11.525935 11.708943 12.123979 12.001040 12.221254 3.936360 2.670937 3.154624 1.808591 0.000000 8.013730 8.510388 12.865093 11.925298 10.969566 3.887663 2.066702 10.349925 9.402090 7.558717 8.622277 6.110323 10.012588 11.722968 9.909166 11.316317 12.146039 5.411482 5.649445 4.056957 3.332173 4.354987 9.580769 13.074568 13.390655 3.967212 1.100374 9.342076 13.232212 6.110049 6.493205 4.356450 9.448741 10.550958 9.631800 14.172623 12.656396 12.736840 13.773635 13.731592 13.867497 4.930752 3.235256 4.278951 1.806871 1.814936 0.000000 0.2967058 0.0958628 0.0750813 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16118 LenP2D= 49120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.34D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.53256481503 -1298.00206154881 0.530503266216 -1298.55955190343 -0.557490354615 -1298.81371211957 -0.254160216143 -1298.88733592471 -0.073623805143 -1298.92434891976 -0.037012995047 -1298.92902942892 -0.004680509160 -1298.92983296633 -0.000803537412 -1298.92987748760 -0.000044521268 -1298.92988830677 -0.000010819173 -1298.92989036097 -0.000002054202 -1298.92990802212 -0.000017661145 -1298.92992123685 -0.000013214730 -1298.92992064456 0.000000592288 -1298.92992132712 -0.000000682560 -1298.92992134513 -0.000000018014 -1298.92992134612 -0.000000000988 -1298.92992134636 -0.000000000240 -1298.92992134641 -0.000000000045 -1298.92992135 19 1.295081964909e+03 -7.954349208841e+03 2.901997054266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -2.04491504e-01 9.95413006e-01 -1.37719831e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 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 1 1 1 1 0.011641250 0.007290565 0.000115775 0.005610853 0.007533502 0.024752904 -0.014319672 -0.009744758 0.024741411 0.013152402 0.029442841 -0.003686912 -0.018879234 -0.069903384 0.005207903 0.010344426 0.026537207 -0.027519782 0.032135185 -0.022433271 0.004128636 0.023470402 -0.024585861 0.003090047 -0.025928999 0.018895609 -0.003121926 0.027532435 0.011604179 0.001286086 -0.033801986 0.002490926 0.003344929 -0.010329027 0.002020608 -0.002047466 0.018453298 0.036453173 -0.002433624 -0.007900245 0.021824988 -0.006597806 0.011631072 0.019213364 -0.002343240 -0.000797480 -0.011910801 0.003035907 -0.008065514 -0.017197335 0.002145151 -0.004098805 -0.001954185 -0.005934636 -0.000513827 0.001552557 0.013319805 -0.013578945 -0.007436607 0.003074510 -0.009075175 0.005226304 0.010754589 -0.004461849 0.002174604 0.009652692 0.009056501 -0.027276191 -0.020061384 -0.001888206 -0.011025640 -0.011505445 -0.017839072 0.012602037 -0.002554292 0.009222161 -0.013104813 -0.003435018 0.005900718 0.015191494 -0.004036931 0.001984751 0.003853696 -0.000405946 -0.003882686 0.000408995 0.000228485 -0.000848492 -0.000151761 -0.005178290 -0.004368858 -0.001003163 0.003152958 0.005276029 0.001185504 0.003339211 0.002470635 -0.004220246 0.003423148 -0.006482801 -0.001550407 -0.005045722 0.004982776 0.007966073 -0.005580487 -0.000423824 -0.003611673 0.003934016 -0.006494911 0.004292295 -0.007859603 0.006314546 -0.001841761 -0.004303662 -0.003521101 -0.006685417 0.004337614 0.002286093 0.005982787 -0.000737940 -0.003173651 -0.007696586 -0.002877709 -0.005620291 -0.008651502 -0.000531029 0.004973851 -0.004470892 0.005970697 0.001635737 0.003140582 -0.004487024 -0.004012589 0.007372958 0.005471252 -0.002850801 0.004695958 -0.007124457 0.005082916 -0.002496553 0.000902606 0.069903384 0.012896754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1298.98520653087 -1298.98551359160 -0.000307060735 -1298.98550362471 0.000009966890 -1298.98551525364 -0.000011628924 -1298.98573982043 -0.000224566793 -1298.98574681941 -0.000006998980 -1298.98573723511 0.000009584297 -1298.98574851868 -0.000011283563 -1298.98574910930 -0.000000590621 -1298.98574911764 -0.000000008339 -1298.98574911779 -0.000000000152 -1298.98574911788 -0.000000000087 -1298.98574911788 0.000000000001 -1298.98574912 13 1.292963844139e+03 -7.858282394931e+03 2.855572441043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.833829 -18.805817 -18.789888 -18.788313 -18.787064 -18.783306 -18.735954 -9.989942 -9.989471 -9.985098 -9.983782 -9.982774 -9.969205 -9.966708 -9.963619 -9.959080 -9.943273 -9.942869 -9.937564 -9.934518 -9.930408 -9.929157 -9.911667 -9.910218 -9.910199 -9.909327 -9.907156 -1.021033 -0.982448 -0.967887 -0.966887 -0.963726 -0.947681 -0.924465 -0.797186 -0.782940 -0.740093 -0.718361 -0.699119 -0.687589 -0.684046 -0.654742 -0.644249 -0.635898 -0.624237 -0.616496 -0.598973 -0.573320 -0.552664 -0.538976 -0.530838 -0.509377 -0.491364 -0.481957 -0.473113 -0.463000 -0.447857 -0.444672 -0.439699 -0.437050 -0.425826 -0.423016 -0.418588 -0.413101 -0.402894 -0.401759 -0.400757 -0.393381 -0.389678 -0.385336 -0.384195 -0.379992 -0.378284 -0.372245 -0.358281 -0.357844 -0.350520 -0.347787 -0.339476 -0.333006 -0.330073 -0.317904 -0.309653 -0.303190 -0.301090 -0.295002 -0.291073 -0.274837 -0.260805 -0.251696 -0.248510 -0.233735 -0.220034 -0.212253 -0.209827 -0.202996 -0.195340 -0.182498 -0.095462 -0.055794 -0.041064 -0.037344 -0.013764 0.022825 0.031954 0.036202 0.043376 0.046989 0.053337 0.069666 0.083979 0.090775 0.100215 0.104208 0.108452 0.113079 0.116942 0.125429 0.129584 0.140554 0.142478 0.147724 0.153562 0.157374 0.161235 0.162170 0.163371 0.166822 0.171805 0.173564 0.175545 0.177700 0.179144 0.184953 0.188583 0.194842 0.201417 0.203690 0.210373 0.214731 0.218191 0.219127 0.223501 0.226690 0.232261 0.236741 0.242643 0.248267 0.254336 0.258427 0.258976 0.264088 0.267004 0.270318 0.278205 0.283828 0.286681 0.291880 0.299003 0.302900 0.303856 0.310264 0.311347 0.318119 0.321782 0.327655 0.331254 0.339191 0.345712 0.351145 0.355513 0.357505 0.369608 0.370853 0.375172 0.383337 0.390187 0.393826 0.398171 0.404445 0.407550 0.413148 0.421350 0.423638 0.432143 0.433423 0.438874 0.442075 0.444169 0.453742 0.470831 0.474594 0.480677 0.496802 0.503285 0.516548 0.529202 0.535359 0.543581 0.550718 0.567863 0.570631 0.582296 0.595175 0.598303 0.603221 0.608366 0.631965 0.641097 0.657481 0.661323 0.691693 0.706403 0.727871 0.736447 0.747123 0.753225 0.768412 0.780122 0.788023 0.802268 0.808944 0.817167 0.833833 0.841437 0.842403 0.855786 0.859410 0.869161 0.876320 0.880242 0.899597 0.909051 0.920552 0.920967 0.935379 0.950276 0.956741 0.962982 0.974025 0.991726 0.995429 1.001513 1.018827 1.036054 1.040701 1.042256 1.047459 1.056964 1.071754 1.074888 1.083782 1.089901 1.097327 1.099132 1.112826 1.128925 1.132129 1.138166 1.138775 1.144494 1.153556 1.160201 1.171795 1.178173 1.191843 1.199456 1.208679 1.216890 1.250228 1.279661 1.304021 1.324058 1.403468 1.434860 1.463794 1.688887 1.717843 1.726041 1.748535 1.764011 1.794786 1.810759 22.238166 22.394860 22.475752 22.503549 22.508978 22.519442 22.527603 22.530697 22.534424 22.561034 22.573364 22.584304 22.618161 22.674976 22.695094 22.701906 22.719373 22.745200 22.777051 22.790489 41.512181 41.545015 41.552999 41.553623 41.562050 41.564488 41.589283 29.114770 29.116310 29.117221 29.116741 29.117423 29.117584 29.117166 15.954698 15.954433 15.955159 15.956402 15.956616 15.954096 15.955671 15.955267 15.958224 15.958560 15.958486 15.958442 15.958233 15.952318 15.953916 15.952423 15.952174 15.953056 15.953867 15.954073 2.538591 2.542885 2.438553 2.492564 2.541179 2.618632 2.667085 1.628051 1.614601 1.800905 1.746594 1.741965 1.691394 1.733997 1.653679 1.651361 1.650874 1.662672 1.697835 1.751447 1.726745 1.636141 1.714322 1.746990 1.690314 1.534732 1.603098 1.588769 1.643685 1.595238 1.637630 1.682982 1.478582 1.245951 1.480129 1.284213 1.262946 1.248989 1.275023 1.330574 1.426748 1.406360 1.423569 1.244265 1.290101 1.261003 1.390218 1.530918 1.546221 1.906122 1.448959 1.479432 1.361625 1.524473 1.969755 1.683558 1.827243 1.861168 2.114393 1.879577 1.971237 1.995110 2.051039 2.044372 1.707803 2.096317 1.930648 1.846200 1.782751 2.342565 1.942932 1.902729 1.810470 1.556157 1.628334 1.855915 2.172275 2.102766 2.029871 2.062712 2.030943 1.947172 2.146234 1.253079 1.640348 1.579641 1.401408 1.686554 1.402376 1.607714 1.700044 1.235643 1.530486 1.624639 1.567489 1.589246 1.438402 1.271520 1.431073 1.478302 1.471180 1.619254 1.365803 1.510945 1.402236 1.330990 1.519712 1.567624 1.748315 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0.51250 0.26111 0.50902 0.23211 0.51396 0.25559 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 41 42 43 44 45 46 47 O O O 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 H H H H -0.294533 -0.309596 -0.276537 -0.258305 -0.286872 -0.304985 -0.292196 0.064215 0.265529 0.123596 0.087446 0.333642 0.112886 0.253226 -0.569086 0.386837 -0.548741 -0.502205 -0.376057 0.227567 0.179602 -0.342172 -0.516080 -0.524106 -0.535041 -0.530076 -0.530296 0.287861 0.271094 0.285272 0.301049 0.251375 0.227426 0.279165 0.211069 0.227299 0.205760 0.289378 0.230501 0.249250 0.224646 0.224417 0.249407 0.231674 0.226383 0.258868 0.230443 0.00000 4.24986476e-02 2.75796969e-01 -1.42916845e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1080 0.7010 -3.6326 3.7012 -125.7485 -143.9362 -156.6770 -2.9340 11.3132 2.3394 16.3721 -1.8156 -14.5564 -2.9340 11.3132 2.3394 -44.0772 -39.7337 17.5895 -30.4920 145.0790 -56.7684 36.3535 24.5247 1.2754 -17.2053 -11536.3664 -3342.6685 -1030.7110 -261.2174 241.4916 -381.3641 596.1230 -179.1750 633.7792 -2327.3337 -2197.4810 -774.0314 117.0709 77.1161 -96.0951 0 -1298.9857491 4.765E-9 3.51E-5 12.1722527,-1.3498897,-10.822363,-2.1813744,8.4110713,1.7392897 C01 [X(C20H20O7)] 0.0424986 0.275797 -1.4291684 @ -0.000020374 -0.000022565 -0.000002792 0.000032659 0.000081798 0.000014178 0.000024299 0.000101333 0.000092132 0.000024632 -0.000039431 0.000016262 -0.000019333 0.000013347 -0.000063707 -0.000050687 -0.000013784 0.000073904 0.000023899 -0.000060048 -0.000083790 -0.000023856 0.000016661 -0.000037014 0.000076231 0.000032328 0.000000606 -0.000069696 -0.000000308 -0.000001353 0.000045299 -0.000004275 0.000001884 0.000088965 0.000022274 -0.000021780 -0.000050584 -0.000044558 0.000081052 -0.000038974 -0.000067165 -0.000040257 -0.000013671 -0.000018380 0.000005755 -0.000041581 0.000053411 -0.000015282 0.000016981 0.000037979 -0.000012164 -0.000049749 -0.000014242 0.000019808 -0.000072275 -0.000002636 -0.000001235 0.000033944 0.000033906 -0.000037896 -0.000038820 -0.000035717 0.000051941 0.000034786 0.000026370 0.000006933 -0.000026683 -0.000112230 -0.000027706 0.000054863 -0.000054002 -0.000013395 -0.000008282 0.000001500 0.000000452 0.000069225 -0.000024661 -0.000076655 0.000014195 0.000092925 0.000068989 0.000005665 -0.000000153 -0.000001069 -0.000008443 -0.000009908 -0.000000057 0.000001392 0.000003441 -0.000001798 0.000019204 0.000001929 -0.000002501 -0.000004441 -0.000004116 0.000003834 -0.000011971 0.000004128 0.000008032 -0.000003167 0.000005295 0.000009919 0.000012815 0.000013131 -0.000002700 0.000002745 -0.000012625 0.000007280 0.000012798 0.000008758 -0.000001280 -0.000019966 0.000004620 -0.000006138 0.000001820 -0.000002464 0.000001897 0.000004209 -0.000000117 -0.000002672 -0.000000971 -0.000000413 -0.000002912 -0.000011434 0.000007669 0.000004315 -0.000012718 0.000001947 0.000007752 -0.000001574 0.000005252 0.000002859 0.000001612 -0.000012062 -0.000001445 -0.000007235 -0.000013475 -0.000017567 0.000004245 -0.000000669 -0.000004619 352.20979999999975 AuxInfo=1/0/N:25,27,26,24,23,19,22,18,17,15,12,16,21,20,14,9,8,13,10,11,5,4,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:47OOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s10;s10;s5s8s11;s3s8;s9;s4s15;s14s16;s12;s12;s6s18;s7s20;s19s21;s2;s3;s4;s6;s7;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097332 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:25,27,26,24,23,19,22,18,17,15,12,16,21,20,14,9,8,13,10,11,5,4,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:47OOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s10;s10;s5s8s11;s3s8;s9;s4s15;s14s16;s12;s12;s6s18;s7s20;s19s21;s2;s3;s4;s6;s7;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23612.inp" -scrdir="/scratch/" chk=000097332-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 000097332 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000046 0.083496 0.019765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.906189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.7603896857 310 728 310 98 98 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 47 47 47 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 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:25,27,26,24,23,19,22,18,17,15,12,16,21,20,14,9,8,13,10,11,5,4,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:47OOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s10;s10;s5s8s11;s3s8;s9;s4s15;s14s16;s12;s12;s6s18;s7s20;s19s21;s2;s3;s4;s6;s7;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674852 0.000000 4.984969 5.558072 0.000000 4.723916 7.832233 4.819510 0.000000 4.137081 2.823619 3.023413 6.569933 0.000000 4.886206 6.695164 9.813963 8.345530 8.578373 0.000000 6.365799 6.569436 11.068457 10.618205 9.089948 2.939006 0.000000 2.471116 3.800671 2.531656 4.269076 2.440100 7.321164 8.590386 0.000000 1.401282 4.220412 3.762531 3.654571 3.683175 6.167798 7.765590 1.433692 0.000000 1.405801 2.390152 5.338370 6.037155 3.664474 4.915655 5.738610 2.888709 2.453684 0.000000 2.411253 1.398889 4.598879 6.440793 2.399665 6.240546 6.729204 2.512396 2.822985 1.393036 0.000000 2.377634 2.988637 6.808089 7.069684 4.982933 3.741352 4.265417 4.346037 3.708045 1.473514 2.594983 0.000000 2.867299 2.492473 3.149050 5.725334 1.283791 7.400320 8.156649 1.479021 2.497945 2.520235 1.483664 3.934371 0.000000 3.739174 5.078515 1.393670 3.760556 3.048613 8.561162 9.994780 1.442519 2.431191 4.324496 3.886187 5.771073 2.603395 0.000000 2.353552 5.608797 4.233203 2.372340 4.902129 6.447154 8.447036 2.507428 1.400736 3.674141 4.215000 4.712928 3.812102 2.848948 0.000000 3.651527 6.500763 3.661587 1.395416 5.188809 7.829793 9.852427 2.875933 2.411041 4.858687 5.118248 6.028619 4.337546 2.457501 1.410621 0.000000 4.184361 6.279440 2.336056 2.484111 4.428081 8.775254 10.545415 2.483461 2.785517 5.115706 4.985757 6.467476 3.867105 1.412461 2.451280 1.415232 0.000000 2.693933 4.391400 7.571573 6.936651 6.160417 2.420299 3.759767 5.056895 4.071775 2.497472 3.825977 1.425395 4.997592 6.389636 4.715401 6.113956 6.824622 0.000000 3.714180 2.864299 7.698615 8.429717 5.422585 4.247403 3.722177 5.368894 4.965633 2.544832 3.145900 1.426501 4.618403 6.810992 6.064634 7.338716 7.655787 2.449050 0.000000 4.090243 5.358928 8.967873 8.161893 7.424763 1.417368 2.491111 6.454986 5.466374 3.796982 5.042836 2.465073 6.314698 7.793721 6.027276 7.434220 8.206592 1.404131 2.830595 0.000000 4.987279 5.294208 9.660110 9.359400 7.724632 2.485339 1.409157 7.182651 6.385207 4.330016 5.349417 2.857197 6.761488 8.590436 7.130963 8.527059 9.169004 2.452447 2.455629 1.427109 0.000000 4.817948 4.200771 9.076072 9.458217 6.825438 3.757234 2.420443 6.700659 6.157085 3.824049 4.547561 2.457561 6.018536 8.141734 7.127192 8.465817 8.907315 2.813490 1.407122 2.445233 1.412175 0.000000 4.811929 1.483630 5.626684 8.619000 2.886880 7.830955 7.577188 4.408490 5.129124 3.624124 2.472101 4.247140 3.027251 5.466518 6.523385 7.243981 6.792591 5.590963 4.023390 6.511087 6.377126 5.233826 0.000000 5.501687 5.304839 1.477495 6.044925 2.838394 10.143902 11.166620 3.143231 4.487133 5.555529 4.602501 6.970863 3.253714 2.499629 5.207463 4.842110 3.610065 7.856686 7.701565 9.209149 9.778069 9.081327 4.991257 0.000000 6.057433 8.902939 5.011337 1.467915 7.271440 9.808438 12.071412 5.170088 4.862777 7.305289 7.537149 8.428707 6.618850 4.292132 3.719248 2.452508 2.879999 8.371887 9.761258 9.617005 10.798153 10.843367 9.564345 6.283593 0.000000 5.912792 7.475748 10.667789 9.275702 9.457934 1.481593 3.162321 8.240976 7.147663 5.864707 7.113275 4.682193 8.296372 9.459410 7.435239 8.778906 9.692627 3.462165 5.044561 2.432676 3.114737 4.399565 8.431967 10.859969 10.713125 0.000000 6.957390 7.590376 11.818583 10.886601 9.967700 3.074510 1.483635 9.299246 8.341871 6.533096 7.626558 5.106054 8.991028 10.665975 8.853165 10.258492 11.081576 4.402710 4.737524 3.096440 2.447076 3.538235 8.732024 12.072784 12.348944 3.494971 0.000000 2.559270 6.149503 5.323800 2.593034 5.824466 5.794560 8.033186 3.488398 2.172830 3.964999 4.795928 4.706394 4.663402 3.940153 1.091292 2.183569 3.445974 4.393289 6.104152 5.580261 6.797057 7.000057 7.181240 6.274963 4.057528 6.804838 8.304322 0.000000 5.275840 7.200535 2.463561 2.795093 5.092399 9.829749 11.635491 3.449205 3.876479 6.180576 5.958928 7.548967 4.732793 2.140417 3.454398 2.202880 1.092150 7.910145 8.718489 9.289548 10.259070 9.984939 7.595024 3.754531 2.597654 10.723559 12.167831 4.370147 0.000000 2.336250 4.939947 7.228448 6.044460 6.261179 2.604736 4.634825 4.753064 3.570753 2.717673 4.094608 2.193279 5.014795 5.959703 3.947214 5.343878 6.197875 1.092413 3.448258 2.148164 3.431227 3.905643 6.105895 7.637475 7.494981 3.633288 5.113036 3.485721 7.263390 0.000000 4.112240 2.137475 7.439519 8.773731 4.872511 5.337488 4.592624 5.302411 5.184773 2.770170 2.858324 2.178001 4.293269 6.714780 6.417189 7.584832 7.711190 3.437165 1.090181 3.920766 3.442520 2.173154 3.219981 7.330323 10.027687 6.103913 5.628418 6.621560 8.732726 4.353360 0.000000 5.813914 4.637902 9.836914 10.485815 7.385646 4.634469 2.605421 7.545424 7.116370 4.721370 5.245240 3.455398 6.718376 8.986509 8.143039 9.458279 9.829433 3.907721 2.181397 3.427854 2.154485 1.094533 5.520146 9.759400 11.853796 5.134856 3.730330 8.055626 10.895623 4.999698 2.520960 0.000000 5.641817 2.055306 6.673787 9.648844 3.835838 8.139804 7.476618 5.455419 6.102133 4.343726 3.333546 4.676801 4.047153 6.538038 7.501333 8.281179 7.862745 6.035523 4.109446 6.771398 6.402759 5.136820 1.100671 6.007378 10.622839 8.687018 8.673776 8.098819 8.670934 6.696468 3.164395 5.202111 0.000000 5.168587 2.128564 4.996087 8.498978 2.230231 8.689697 8.571652 4.231992 5.211034 4.151427 2.812975 5.020588 2.820689 5.071799 6.574885 7.104279 6.461303 6.366094 4.931716 7.389960 7.335385 6.202605 1.100220 4.288122 9.309894 9.361987 9.667629 7.356537 7.157770 6.775413 4.113651 6.503992 1.817535 0.000000 4.808166 2.135559 5.653534 8.524224 3.331818 7.663520 7.580080 4.449461 5.109640 3.713312 2.746403 4.304241 3.276895 5.469146 6.456934 7.174743 6.748709 5.507021 4.228413 6.422729 6.389647 5.377256 1.106494 4.887429 9.472733 8.108139 8.812957 7.095521 7.541140 5.947239 3.627485 5.741097 1.807696 1.815263 0.000000 6.564748 6.331005 2.051664 6.594083 3.795979 11.211862 12.258991 4.174953 5.487461 6.656275 5.691076 8.070953 4.333767 3.312914 6.073804 5.517455 4.185338 8.943880 8.788095 10.297767 10.873148 10.167488 5.900453 1.101292 6.603171 11.904404 13.172659 7.147864 4.046563 8.695995 8.388570 10.827715 6.866146 5.117012 5.782593 0.000000 5.212424 5.195658 2.133630 5.966358 3.196539 9.621354 10.723730 3.103858 4.285232 5.275828 4.448705 6.621502 3.299403 2.680436 5.010911 4.772519 3.713671 7.416630 7.401958 8.740945 9.355367 8.734659 4.841589 1.106763 6.319356 10.219111 11.684242 6.017665 3.974832 7.165819 7.121214 9.448159 5.886681 4.331966 4.502328 1.809004 0.000000 5.480588 4.608191 2.119176 6.716288 2.068158 10.060489 10.805839 3.234112 4.653098 5.282015 4.136610 6.657548 2.847927 2.980521 5.591187 5.427001 4.278556 7.698042 7.213726 9.011185 9.432291 8.605065 4.183883 1.100312 7.074551 10.807334 11.746772 6.639724 4.562881 7.627930 6.711772 9.192675 5.138027 3.355062 4.243644 1.822446 1.810797 0.000000 6.316648 8.901537 4.757135 2.133549 7.062321 10.331695 12.440576 5.187359 5.067694 7.484555 7.582683 8.679581 6.554058 4.198039 4.074735 2.763571 2.859526 8.758371 9.946423 10.036614 11.140860 11.082758 9.557375 6.135485 1.106380 11.327470 12.707490 4.541305 2.411573 7.961125 10.120539 12.051883 10.599758 9.203632 9.577642 6.394882 6.364730 6.862197 0.000000 6.769161 9.817991 6.110609 2.048273 8.312205 10.126159 12.533968 6.148820 5.684461 8.082869 8.436448 9.105690 7.605458 5.358379 4.419845 3.323397 3.950484 8.906092 10.469144 10.075246 11.315998 11.474665 10.542545 7.374747 1.099414 11.014552 12.710954 4.519636 3.691593 7.968097 10.812451 12.508008 11.590866 10.334219 10.438306 7.681551 7.375726 8.169602 1.805702 0.000000 6.366269 9.024284 4.764459 2.133965 7.274858 10.205064 12.453534 5.246140 5.111345 7.547080 7.679151 8.722631 6.686423 4.226805 4.102279 2.790547 2.875779 8.713262 10.048471 9.985523 11.160581 11.167351 9.532240 5.890102 1.106710 11.003571 12.838127 4.561119 2.372768 7.843282 10.279044 12.173826 10.617405 9.245625 9.344070 6.096423 5.843295 6.794102 1.810305 1.804744 0.000000 5.626037 7.182506 10.141178 8.918207 9.051808 2.131955 3.825040 7.804452 6.775528 5.590163 6.774429 4.554852 7.893283 8.977310 7.089117 8.383546 9.231230 3.418622 5.034158 2.737884 3.524841 4.601556 8.009410 10.246295 10.321181 1.106509 4.436472 6.538182 10.235818 3.478603 6.042186 5.391156 8.328280 8.929492 7.559606 11.261672 9.528953 10.245230 10.982803 10.663166 10.508655 0.000000 6.554649 7.616013 11.295568 10.221554 9.834367 2.143993 2.489034 8.854018 7.853700 6.290914 7.453133 4.975916 8.741287 10.138554 8.275759 9.643018 10.484064 3.950149 5.024971 2.717749 2.855838 4.125427 8.517237 11.400446 11.666105 1.105566 2.966562 7.710096 11.533526 4.371724 6.035555 4.658823 8.633221 9.508880 8.223058 12.456829 10.770041 11.258353 12.239236 12.011222 11.950892 1.808997 0.000000 6.607942 8.476920 11.363826 9.537412 10.340060 2.067974 3.959218 8.958797 7.775962 6.729347 8.026725 5.614265 9.141766 10.108876 7.888197 9.192167 10.209497 4.300201 6.063274 3.329080 4.072806 5.414220 9.464529 11.635344 10.957869 1.100592 3.945781 7.144454 11.212527 4.279959 7.137259 6.133098 9.755274 10.367924 9.132641 12.664427 10.985756 11.648760 11.624165 11.153869 11.279080 1.806897 1.812502 0.000000 6.964082 7.444449 11.732663 10.905357 9.784371 3.713256 2.128882 9.236563 8.326455 6.502903 7.528640 5.136824 8.869629 10.602693 8.868328 10.253384 11.042328 4.619910 4.676311 3.503487 2.771870 3.553900 8.657351 12.043272 12.349122 4.420243 1.106096 8.358927 12.124788 5.371854 5.462452 3.647460 8.565111 9.536128 8.875974 13.143796 11.752496 11.659515 12.617258 12.728661 12.899810 5.326044 3.999592 4.884049 0.000000 6.637417 7.810278 11.595774 10.247386 9.996693 2.361384 2.145376 9.064178 7.983897 6.432753 7.647564 5.076154 8.932294 10.374048 8.337606 9.731924 10.659301 4.114507 5.018010 2.822637 2.721710 4.009975 9.007092 11.940159 11.711437 2.900318 1.104066 7.686014 11.731650 4.619479 6.007265 4.449646 9.078802 9.907964 9.031742 13.033781 11.525935 11.708943 12.123979 12.001039 12.221254 3.936360 2.670937 3.154623 1.808592 0.000000 8.013730 8.510388 12.865093 11.925298 10.969565 3.887663 2.066702 10.349924 9.402090 7.558717 8.622277 6.110323 10.012587 11.722968 9.909166 11.316317 12.146038 5.411482 5.649444 4.056956 3.332172 4.354987 9.580768 13.074568 13.390654 3.967212 1.100373 9.342076 13.232211 6.110048 6.493204 4.356450 9.448741 10.550957 9.631800 14.172624 12.656395 12.736840 13.773635 13.731592 13.867497 4.930752 3.235255 4.278950 1.806871 1.814936 0.000000 C20H20O7 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 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:25,27,26,24,23,19,22,18,17,15,12,16,21,20,14,9,8,13,10,11,5,4,7,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:47OOOOO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s1;s2s10;s10;s5s8s11;s3s8;s9;s4s15;s14s16;s12;s12;s6s18;s7s20;s19s21;s2;s3;s4;s6;s7;s15;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2967058 0.0958628 0.0750813 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= 20503 NPrTT= 105738 LenC2= 16118 LenP2D= 49120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.34D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.62185602559 -1298.62218004679 -0.000324021194 -1298.40389477675 0.218285270034 -1298.67252272180 -0.268627945044 -1298.91861715024 -0.246094428444 -1298.96312942190 -0.044512271659 -1298.98226780563 -0.019138383735 -1298.98492293252 -0.002655126890 -1298.98549617188 -0.000573239358 -1298.98556650687 -0.000070334991 -1298.98557078189 -0.000004275015 -1298.98569106653 -0.000120284639 -1298.98570165090 -0.000010584374 -1298.98569234121 0.000009309687 -1298.98570247867 -0.000010137458 -1298.98570298002 -0.000000501345 -1298.98570298728 -0.000000007267 -1298.98570298768 -0.000000000397 -1298.98570298777 -0.000000000089 -1298.98570298783 -0.000000000063 -1298.98570299 20 1.292964175543e+03 -7.858283293170e+03 2.855573024953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 1.30D+03 2.69D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.73D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.38D+00 7.93D-02. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 8.24D-04 2.41D-03. 106 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.03D-07 2.14D-05. 17 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.73D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 4.45D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.483 -7.214 304.604 -7.161 -2.884 132.344 770.462 -83.697 666.185 -2.012 -23.277 209.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8524.300S 2017-06-28T13:48:35.000+02:00 -18.83383 -18.80581 -18.78990 -18.78831 -18.78707 -18.78330 -18.73595 -9.98993 -9.98947 -9.98509 -9.98376 -9.98276 -9.96921 -9.96671 -9.96361 -9.95908 -9.94327 -9.94287 -9.93757 -9.93452 -9.93039 -9.92915 -9.91165 -9.91021 -9.91019 -9.90932 -9.90716 -1.02103 -0.98244 -0.96789 -0.96689 -0.96372 -0.94768 -0.92446 -0.79718 -0.78294 -0.74009 -0.71836 -0.69911 -0.68759 -0.68404 -0.65474 -0.64425 -0.63590 -0.62423 -0.61649 -0.59897 -0.57332 -0.55266 -0.53897 -0.53083 -0.50937 -0.49136 -0.48195 -0.47311 -0.46300 -0.44785 -0.44467 -0.43970 -0.43705 -0.42582 -0.42301 -0.41859 -0.41310 -0.40289 -0.40176 -0.40075 -0.39338 -0.38968 -0.38533 -0.38419 -0.37999 -0.37828 -0.37224 -0.35828 -0.35784 -0.35052 -0.34778 -0.33947 -0.33300 -0.33007 -0.31790 -0.30965 -0.30319 -0.30109 -0.29500 -0.29107 -0.27483 -0.26080 -0.25170 -0.24851 -0.23373 -0.22003 -0.21225 -0.20982 -0.20299 -0.19534 -0.18250 -0.09546 -0.05579 -0.04106 -0.03734 -0.01376 0.02283 0.03196 0.03620 0.04338 0.04699 0.05334 0.06968 0.08398 0.09079 0.10022 0.10422 0.10846 0.11309 0.11694 0.12543 0.12958 0.14056 0.14249 0.14773 0.15357 0.15738 0.16124 0.16217 0.16338 0.16684 0.17182 0.17358 0.17556 0.17772 0.17915 0.18498 0.18859 0.19486 0.20143 0.20371 0.21039 0.21475 0.21820 0.21915 0.22351 0.22670 0.23226 0.23676 0.24265 0.24829 0.25435 0.25845 0.25898 0.26411 0.26702 0.27033 0.27822 0.28386 0.28670 0.29190 0.29904 0.30291 0.30386 0.31029 0.31135 0.31814 0.32180 0.32768 0.33126 0.33919 0.34571 0.35118 0.35554 0.35750 0.36963 0.37086 0.37517 0.38334 0.39020 0.39383 0.39817 0.40444 0.40755 0.41318 0.42135 0.42370 0.43220 0.43343 0.43886 0.44213 0.44422 0.45375 0.47085 0.47460 0.48067 0.49677 0.50331 0.51655 0.52921 0.53538 0.54356 0.55071 0.56791 0.57067 0.58230 0.59518 0.59833 0.60321 0.60836 0.63196 0.64111 0.65750 0.66134 0.69167 0.70644 0.72790 0.73644 0.74711 0.75323 0.76843 0.78013 0.78803 0.80227 0.80895 0.81719 0.83383 0.84144 0.84241 0.85579 0.85941 0.86916 0.87633 0.88023 0.89961 0.90905 0.92056 0.92099 0.93537 0.95029 0.95676 0.96299 0.97403 0.99173 0.99542 1.00151 1.01881 1.03611 1.04070 1.04226 1.04743 1.05697 1.07176 1.07489 1.08378 1.08997 1.09732 1.09916 1.11284 1.12897 1.13214 1.13817 1.13879 1.14453 1.15358 1.16024 1.17179 1.17818 1.19186 1.19946 1.20867 1.21690 1.25026 1.27967 1.30403 1.32408 1.40343 1.43487 1.46381 1.68890 1.71785 1.72605 1.74854 1.76401 1.79480 1.81077 22.23817 22.39487 22.47576 22.50355 22.50898 22.51945 22.52760 22.53070 22.53443 22.56104 22.57337 22.58432 22.61817 22.67498 22.69511 22.70192 22.71938 22.74520 22.77707 22.79049 41.51218 41.54502 41.55300 41.55362 41.56205 41.56449 41.58928 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 41 42 43 44 45 46 47 O O O 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 H H H H -0.294551 -0.309511 -0.276643 -0.258315 -0.286914 -0.304972 -0.292210 0.064239 0.265623 0.123669 0.087141 0.333563 0.112856 0.253531 -0.569088 0.386824 -0.548804 -0.502118 -0.376028 0.227503 0.179606 -0.342182 -0.516027 -0.524091 -0.535095 -0.530059 -0.530228 0.287872 0.271107 0.285296 0.301064 0.251361 0.227427 0.279140 0.211077 0.227293 0.205740 0.289371 0.230512 0.249251 0.224661 0.224422 0.249388 0.231662 0.226368 0.258843 0.230425 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 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.294551 -0.309511 -0.276643 -0.258315 -0.286914 -0.304972 -0.292210 0.064239 0.265623 0.123669 0.087141 0.333563 0.112856 0.253531 -0.281216 0.386824 -0.277697 -0.216821 -0.074964 0.227503 0.179606 -0.090822 0.201618 0.198313 0.169329 0.175413 0.185408 0.00000 4.87069760e-02 -8.01541828e-01 1.21466640e+00 4.36482537e+02 -7.21355396e+00 3.04604251e+02 -7.16114148e+00 -2.88395845e+00 1.32343683e+02 -6.0078 -5.4227 -3.5195 -0.0007 -0.0005 0.0004 17.1134 26.8332 45.0662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8285 26.8170 45.0527 51.3158 59.1198 64.3307 86.1757 98.1983 104.3903 110.5274 120.8804 127.9302 143.1242 151.1641 157.7829 160.7787 171.0658 188.4363 199.4339 205.0872 221.7627 242.4638 245.2378 247.7108 272.5589 279.5357 292.8094 316.0320 326.8115 355.0648 361.6175 388.8126 412.2475 436.1956 442.6371 456.9482 489.8880 496.5716 553.2473 560.8024 565.4609 583.2317 591.3758 608.1592 627.1288 642.3501 667.9160 677.2780 701.6443 715.9192 750.8302 775.2534 791.8183 843.3865 850.1117 851.5000 858.5804 884.3642 911.7092 922.2234 924.3567 945.6180 962.4596 980.3280 994.6696 1031.2092 1052.2231 1090.3318 1099.3202 1105.8839 1110.2465 1112.2771 1112.6450 1112.9604 1140.5456 1144.6695 1151.6273 1152.3138 1155.0801 1164.3128 1172.9027 1184.0948 1198.0799 1222.6343 1250.4234 1268.7072 1296.6576 1325.4375 1364.2734 1379.1307 1397.8252 1403.4329 1414.1434 1420.7461 1423.2437 1439.1098 1440.3461 1450.0445 1452.5936 1456.5215 1459.1894 1466.2892 1467.8900 1475.8085 1476.0394 1481.8585 1484.1158 1486.2129 1487.6761 1525.3895 1553.0330 1555.9111 1577.6571 1608.3185 1625.4572 2969.2550 2970.3934 2977.6676 2978.1904 2982.8667 3061.4253 3064.9390 3076.2192 3091.0506 3096.5000 3120.5970 3124.7269 3125.5089 3131.9796 3135.3403 3158.2748 3183.7542 3184.3917 3193.9657 3202.7851 4.4038 4.9422 3.8981 3.7466 4.6330 3.4633 1.8983 2.7798 2.6724 2.5820 2.7502 1.8668 1.2990 1.6489 2.5858 1.7043 1.9303 4.4789 2.0565 2.7964 3.9067 3.0794 3.1754 4.9393 5.9518 4.0156 5.1268 4.8967 6.4422 4.6907 6.8774 5.1189 7.0255 6.1578 6.2724 6.4930 3.6071 5.3519 6.4611 7.8773 7.5354 5.8977 5.3659 6.2179 4.5115 6.0675 4.3535 5.3028 4.5158 5.8409 3.4956 6.7249 7.0298 1.4760 2.4447 2.3424 1.8899 7.2752 3.8548 1.9710 8.4559 8.7825 8.6621 1.3434 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