Gaussian 09 GINC-KIMIK2026 CBGUSER 000052767 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.24899999999985 0 1 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5655.inp" -scrdir="/scratch/" chk=000052767.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 000052767 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 17 18 18 19 20 7 10 15 12 18 19 19 20 6 8 9 21 7 22 23 24 25 26 27 28 29 30 31 13 14 15 16 17 15 32 33 16 34 17 35 36 37 20 38 39 40 1.8172 1.7891 1.2481 1.4639 1.3538 1.3546 1.3145 1.3723 1.5416 1.5308 1.5295 1.0971 1.5277 1.0978 1.098 1.0937 1.0932 1.0959 1.0944 1.095 1.0943 1.0956 1.095 1.3914 1.3913 1.4541 1.395 1.3948 1.5353 1.0952 1.0953 1.3948 1.0871 1.3947 1.0871 1.0853 1.0867 1.3751 1.0811 1.0815 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 12 18 19 6 6 6 8 8 9 5 5 5 7 7 22 1 1 1 6 6 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 13 15 15 16 3 3 3 15 15 32 10 10 16 10 10 17 2 2 11 11 11 13 11 11 14 3 3 20 3 3 4 4 4 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 10 18 19 19 20 8 9 21 9 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 16 17 17 15 32 33 32 33 33 16 34 34 17 35 35 11 12 12 13 36 36 14 37 37 20 38 38 4 39 39 18 40 40 101.3816 125.5742 125.5162 108.9096 104.7607 109.8338 112.4569 107.7861 109.6876 108.5972 108.3787 113.0532 108.5663 108.5832 109.9477 109.7639 106.7161 110.435 108.0452 107.4104 111.0247 111.3016 108.4889 109.931 112.5717 111.1866 106.9344 107.4186 108.579 112.3214 110.2792 110.7625 107.3672 108.2596 107.675 119.7558 119.7474 120.4967 119.9913 120.0228 119.986 113.6764 106.5807 106.589 109.8728 109.8808 110.1342 119.7499 121.1928 119.0572 119.7524 121.2057 119.0419 120.7094 119.5424 119.7481 120.0038 122.5252 117.471 120.0112 121.4016 118.5873 104.1013 123.4417 132.4569 111.0631 123.3405 125.5963 111.1653 121.2934 127.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 10 7 7 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 22 22 22 23 23 23 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 3 3 32 32 33 33 10 10 34 34 10 10 35 35 3 3 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 7 7 7 10 10 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 6 24 25 13 14 15 32 33 15 32 33 20 38 20 38 4 39 4 39 3 39 18 40 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 16 34 16 34 17 35 17 35 2 12 2 12 13 36 13 36 14 37 14 37 2 11 2 11 2 11 11 36 11 36 11 37 11 37 4 40 4 40 179.9952 58.3903 -58.4627 89.9953 -89.987 -90.0 31.187 148.7971 89.9957 -148.8172 -31.2072 179.9756 0.0898 -0.0208 -179.9066 -179.9981 -0.0978 -0.0017 179.8985 0.0235 -179.874 -0.0374 179.9535 -58.8513 178.868 63.2075 63.6017 -58.679 -174.3395 -176.9992 60.72 -54.9404 -169.6187 71.2858 -50.799 66.3016 -52.7938 -174.8787 -51.9743 -171.0697 66.8454 -67.1024 173.1817 54.0877 55.4331 -64.2828 176.6231 173.8444 54.1285 -64.9655 179.9565 -60.2182 60.7472 -58.5383 61.287 -177.7476 58.5619 178.3871 -60.6475 -179.9979 -0.0225 -0.0158 179.9596 179.9923 0.0239 0.0102 -179.9582 -179.9115 0.0039 0.0807 179.9962 -179.9967 0.0172 0.011 -179.9751 179.9911 -0.0056 -0.0166 179.9866 -0.1732 179.9103 -119.5016 60.582 119.1714 -60.7451 0.0051 179.9919 -179.9708 0.016 0.006 -179.9971 179.9752 -0.028 0.0361 -179.954 179.907 -0.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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= 13530 NPrTT= 67640 LenC2= 10626 LenP2D= 32869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.67D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00189 0.00210 0.00315 0.00345 0.00396 0.00460 0.01276 0.01312 0.01399 0.01913 0.01978 0.02131 0.02152 0.02170 0.02185 0.02237 0.02269 0.02338 0.02374 0.02402 0.02816 0.03278 0.03354 0.03671 0.04577 0.04804 0.04855 0.04908 0.04999 0.05088 0.05296 0.05417 0.05454 0.05548 0.05557 0.05736 0.06334 0.08635 0.09946 0.10546 0.12162 0.12720 0.13393 0.14771 0.15514 0.15962 0.15978 0.15989 0.15996 0.16006 0.16012 0.16038 0.16065 0.16094 0.16157 0.16375 0.17371 0.17718 0.18403 0.20362 0.21954 0.22218 0.22806 0.23018 0.23672 0.24056 0.24311 0.24425 0.25053 0.25432 0.25719 0.26729 0.28084 0.29037 0.29526 0.29792 0.30024 0.30527 0.33930 0.33975 0.34083 0.34117 0.34153 0.34171 0.34224 0.34252 0.34298 0.34335 0.34450 0.34498 0.34954 0.35106 0.35182 0.35354 0.35638 0.35863 0.35943 0.36215 0.36335 0.38028 0.40354 0.42671 0.44332 0.44950 0.46141 0.46993 0.47563 0.48340 0.49259 0.52155 0.53409 0.66840 0.84245 RFO step: Lambda=-5.55170583D-08. 1 2 3 0.00181118 0.00000227 0.00000000 0.00000155 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.58435 3.43927 2.38562 2.75455 2.64887 2.64123 2.54230 2.65812 2.94495 2.92587 2.92552 2.09802 2.91027 2.09398 2.09378 2.08397 2.08388 2.08891 2.09103 2.09026 2.09092 2.08907 2.09017 2.68037 2.69171 2.82005 2.68674 2.69378 2.93358 2.09386 2.08971 2.66141 2.06620 2.64794 2.07036 2.07026 2.06923 2.63769 2.05285 2.05625 2.05477 1.80497 2.21461 2.20424 1.86418 1.83512 1.96286 1.96326 1.84087 1.94027 1.87495 1.87437 1.99285 1.89666 1.89857 1.90276 1.90205 1.86691 1.88208 1.88160 1.88248 1.94816 1.94786 1.91887 1.93149 1.94678 1.94361 1.87196 1.88265 1.88443 1.94860 1.93058 1.94420 1.87116 1.88416 1.88211 2.16868 2.03266 2.08185 2.15386 2.06500 2.06433 1.99039 1.92062 1.88984 1.89357 1.90211 1.86309 2.09608 2.10876 2.07834 2.09896 2.09058 2.09365 2.12943 2.10725 2.04645 2.11312 2.10844 2.06162 2.11203 2.06183 2.10932 1.84633 2.13239 2.30388 1.95005 2.13913 2.19400 1.92906 2.11399 2.24011 -3.13799 1.03933 -1.03198 0.01322 -3.12937 -1.20229 0.93002 2.96036 1.91787 -2.23301 -0.20267 3.13250 0.02375 0.00895 -3.09979 -3.13349 0.01323 -0.00981 3.13691 0.00627 -3.14064 -0.00035 3.13399 -1.09051 3.06465 1.03799 1.11641 -1.01161 -3.03827 -3.12889 1.02628 -1.00038 -3.00134 1.19924 -0.90737 1.06261 -1.01999 -3.12660 -0.98341 -3.06601 1.11056 -1.19283 3.00818 0.91510 1.02618 -1.05599 3.13412 3.07256 0.99039 -1.10269 -3.11792 -1.05432 1.10075 -0.99326 1.07035 -3.05777 1.03867 3.10227 -1.02584 3.13969 -0.00066 -0.00089 -3.14124 -3.13959 0.00229 0.00106 -3.14025 3.12825 -0.00248 -0.01273 3.13972 -3.14140 -0.00150 -0.00041 3.13949 -3.14158 -0.00124 0.00058 3.14093 0.05059 -3.10172 -2.09650 1.03437 2.16433 -0.98798 0.00058 -3.13937 3.14095 0.00100 -0.00092 -3.14123 3.14039 0.00008 -0.00548 -3.13916 3.09869 -0.03499 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 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0.00009 0.00013 0.00005 -0.00005 -0.00020 -0.00007 -0.00022 0.00003 0.00000 0.00005 0.00002 0.00003 -0.00007 0.00001 -0.00009 0.00000 0.00004 0.00001 0.00005 -0.00002 -0.00007 -0.00003 -0.00008 0.00004 0.00014 0.00004 0.00014 0.00005 0.00015 0.00004 0.00000 0.00019 0.00015 0.00000 0.00006 0.00003 0.00009 -0.00002 0.00002 -0.00004 0.00000 -0.00015 -0.00006 0.00002 -0.00001 -0.00003 0.00006 -0.00004 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00016 -0.00012 -0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00009 0.00001 -0.00008 -0.00009 0.00020 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00014 0.00009 -0.00005 -0.00025 0.00011 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00100 -0.00093 -0.00098 0.00066 0.00046 0.00191 0.00175 0.00173 0.00277 0.00260 0.00259 0.00062 0.00090 -0.00011 0.00018 -0.00047 -0.00058 0.00025 0.00014 -0.00028 -0.00017 0.00020 0.00005 -0.00038 -0.00039 -0.00042 -0.00033 -0.00034 -0.00037 -0.00032 -0.00032 -0.00036 0.00019 0.00021 0.00021 0.00012 0.00014 0.00014 0.00014 0.00016 0.00016 -0.00051 -0.00050 -0.00053 -0.00046 -0.00045 -0.00049 -0.00051 -0.00049 -0.00053 0.00061 0.00046 0.00043 0.00062 0.00048 0.00045 0.00057 0.00042 0.00040 -0.00015 -0.00003 0.00006 0.00017 0.00022 0.00039 0.00003 0.00020 -0.00025 0.00010 -0.00030 0.00005 0.00011 -0.00019 0.00015 -0.00014 -0.00002 -0.00001 -0.00007 -0.00006 0.00136 0.00101 0.00134 0.00099 0.00146 0.00111 -0.00015 0.00014 -0.00026 0.00002 -0.00002 -0.00003 -0.00020 -0.00021 -0.00006 0.00011 -0.00038 -0.00022 -0.00021 -0.00007 0.00002 -0.00004 -0.00004 0.00008 -0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00011 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00009 0.00008 -0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00019 -0.00014 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00003 0.00009 -0.00002 0.00003 -0.00002 -0.00010 0.00001 -0.00013 -0.00004 0.00028 0.00002 -0.00008 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00005 0.00004 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00015 0.00011 -0.00007 -0.00029 0.00014 -0.00004 0.00003 -0.00005 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00034 -0.00026 -0.00034 -0.00005 -0.00024 0.00203 0.00183 0.00181 0.00285 0.00265 0.00263 0.00055 0.00086 -0.00014 0.00017 -0.00037 -0.00050 0.00032 0.00019 -0.00035 -0.00022 0.00026 0.00008 -0.00051 -0.00052 -0.00054 -0.00047 -0.00049 -0.00051 -0.00044 -0.00046 -0.00048 -0.00016 -0.00016 -0.00015 -0.00018 -0.00018 -0.00017 -0.00021 -0.00021 -0.00020 -0.00068 -0.00068 -0.00073 -0.00067 -0.00067 -0.00072 -0.00068 -0.00068 -0.00073 0.00070 0.00058 0.00048 0.00072 0.00060 0.00050 0.00066 0.00055 0.00044 -0.00020 -0.00024 -0.00001 -0.00005 0.00025 0.00040 0.00007 0.00022 -0.00023 0.00002 -0.00029 -0.00004 0.00010 -0.00015 0.00016 -0.00009 -0.00004 -0.00008 -0.00010 -0.00014 0.00140 0.00115 0.00138 0.00113 0.00151 0.00126 -0.00011 0.00014 -0.00007 0.00017 -0.00002 0.00003 -0.00017 -0.00012 -0.00007 0.00012 -0.00042 -0.00022 3.58414 3.43920 2.38565 2.75451 2.64883 2.64130 2.54227 2.65810 2.94497 2.92583 2.92553 2.09801 2.91038 2.09397 2.09379 2.08394 2.08385 2.08890 2.09101 2.09026 2.09091 2.08905 2.09017 2.68037 2.69173 2.82003 2.68671 2.69382 2.93350 2.09393 2.08967 2.66139 2.06621 2.64789 2.07036 2.07027 2.06923 2.63767 2.05283 2.05625 2.05476 1.80502 2.21480 2.20410 1.86414 1.83509 1.96286 1.96325 1.84086 1.94031 1.87490 1.87440 1.99294 1.89664 1.89860 1.90274 1.90195 1.86692 1.88195 1.88156 1.88276 1.94818 1.94779 1.91883 1.93151 1.94680 1.94361 1.87194 1.88265 1.88441 1.94855 1.93062 1.94418 1.87116 1.88416 1.88214 2.16869 2.03265 2.08185 2.15386 2.06497 2.06435 1.99054 1.92072 1.88977 1.89328 1.90225 1.86305 2.09611 2.10872 2.07836 2.09893 2.09055 2.09370 2.12943 2.10727 2.04643 2.11309 2.10847 2.06163 2.11204 2.06176 2.10938 1.84634 2.13239 2.30386 1.95007 2.13911 2.19400 1.92909 2.11401 2.24006 -3.13833 1.03906 -1.03233 0.01316 -3.12960 -1.20026 0.93185 2.96217 1.92072 -2.23035 -0.20004 3.13305 0.02461 0.00882 -3.09963 -3.13387 0.01272 -0.00950 3.13710 0.00592 -3.14086 -0.00009 3.13407 -1.09102 3.06413 1.03745 1.11594 -1.01209 -3.03878 -3.12933 1.02582 -1.00086 -3.00151 1.19908 -0.90752 1.06243 -1.02017 -3.12677 -0.98363 -3.06622 1.11036 -1.19352 3.00750 0.91437 1.02551 -1.05666 3.13340 3.07187 0.98970 -1.10342 -3.11723 -1.05374 1.10123 -0.99254 1.07095 -3.05727 1.03933 3.10282 -1.02540 3.13948 -0.00090 -0.00090 -3.14128 -3.13934 0.00268 0.00114 -3.14002 3.12802 -0.00246 -0.01302 3.13968 -3.14130 -0.00165 -0.00025 3.13940 3.14156 -0.00132 0.00049 3.14079 0.05199 -3.10057 -2.09512 1.03551 2.16583 -0.98672 0.00047 -3.13923 3.14088 0.00118 -0.00094 -3.14120 3.14022 -0.00004 -0.00556 -3.13904 3.09828 -0.03521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.009169 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.319187e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 17 18 18 19 20 7 10 15 12 18 19 19 20 6 8 9 21 7 22 23 24 25 26 27 28 29 30 31 13 14 15 16 17 15 32 33 16 34 17 35 36 37 20 38 39 40 1.8968 1.82 1.2624 1.4576 1.4017 1.3977 1.3453 1.4066 1.5584 1.5483 1.5481 1.1102 1.54 1.1081 1.108 1.1028 1.1027 1.1054 1.1065 1.1061 1.1065 1.1055 1.1061 1.4184 1.4244 1.4923 1.4218 1.4255 1.5524 1.108 1.1058 1.4084 1.0934 1.4012 1.0956 1.0955 1.095 1.3958 1.0863 1.0881 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 12 12 18 19 6 6 6 8 8 9 5 5 5 7 7 22 1 1 1 6 6 24 5 5 5 26 26 27 5 5 5 29 29 30 1 1 13 15 15 16 3 3 3 15 15 32 10 10 16 10 10 17 2 2 11 11 11 13 11 11 14 3 3 20 3 3 4 4 4 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 10 18 19 19 20 8 9 21 9 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 16 17 17 15 32 33 32 33 33 16 34 34 17 35 35 11 12 12 13 36 36 14 37 37 20 38 38 4 39 39 18 40 40 103.4173 126.888 126.2937 106.8094 105.1445 112.4639 112.4863 105.4741 111.1693 107.4265 107.3935 114.1816 108.6708 108.78 109.0202 108.9793 106.9661 107.8353 107.8076 107.858 111.6214 111.6044 109.9432 110.6663 111.5425 111.3606 107.2555 107.8679 107.9699 111.6467 110.6143 111.3944 107.2094 107.9543 107.837 124.256 116.4627 119.2813 123.4068 118.3159 118.2773 114.0409 110.0432 108.2799 108.4939 108.9829 106.747 120.0967 120.8231 119.0802 120.2614 119.7814 119.9573 122.0074 120.7364 117.2532 121.0731 120.8047 118.1221 121.0103 118.1344 120.8553 105.7867 122.177 132.0024 111.7294 122.5631 125.7068 110.5271 121.1226 128.3488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 7 7 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 22 22 22 23 23 23 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 3 3 32 32 33 33 10 10 34 34 10 10 35 35 3 3 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 7 7 7 10 10 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 6 24 25 13 14 15 32 33 15 32 33 20 38 20 38 4 39 4 39 3 39 18 40 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 16 34 16 34 17 35 17 35 2 12 2 12 13 36 13 36 14 37 14 37 2 11 2 11 2 11 11 36 11 36 11 37 11 37 4 40 4 -179.7937 59.5491 -59.1283 0.7572 -179.2996 -68.8861 53.2863 169.616 109.8856 -127.942 -11.6123 179.4788 1.3609 0.513 -177.6049 -179.536 0.7578 -0.5622 179.7316 0.3595 -179.9454 -0.0202 179.5645 -62.4818 175.5918 59.4726 63.9655 -57.9609 -174.0801 -179.2721 58.8015 -57.3177 -171.9644 68.7116 -51.9886 60.8831 -58.4409 -179.141 -56.3455 -175.6695 63.6303 -68.3444 172.356 52.4315 58.7959 -60.5038 179.5717 176.0445 56.7449 -63.1796 -178.6438 -60.4079 63.0685 -56.9096 61.3264 -175.1972 59.5112 177.7472 -58.7764 179.8908 -0.0379 -0.051 -179.9797 -179.8854 0.1309 0.0608 -179.9228 179.2357 -0.1421 -0.7295 179.8927 -179.9889 -0.0859 -0.0236 179.8793 180.0005 -0.071 0.0335 179.962 2.8986 -177.7152 -120.1209 59.2653 124.0067 -56.6071 0.0331 -179.8724 179.9631 0.0576 -0.0527 -179.9792 179.9309 0.0044 -0.3141 -179.8607 177.5421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24899999999985 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749418 0.000000 8.327178 2.750372 0.000000 10.366058 4.230128 2.200655 0.000000 4.170431 9.632852 11.121206 12.866598 0.000000 2.752222 8.832169 10.378398 12.262065 1.541577 0.000000 1.817208 7.323216 8.863635 10.742362 2.560235 1.527714 0.000000 4.676597 9.589566 10.743230 12.422676 1.530768 2.514166 3.004452 0.000000 4.763847 9.440778 11.146326 12.748503 1.529513 2.552885 3.102857 2.502041 0.000000 1.789130 4.991160 6.560934 8.592198 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2.858585 3.067319 5.369062 7.204675 2.995265 4.424578 6.762956 4.306349 5.391866 9.680748 9.393643 10.856195 3.864662 2.538205 3.101045 0.000000 2.469121 7.746521 8.647275 10.838482 2.903662 2.199630 1.102739 2.862837 3.605187 3.064260 5.363717 7.194543 2.980204 4.428635 6.757309 4.293550 5.393232 9.493019 9.599735 10.775216 3.871607 3.100380 2.520873 1.806036 0.000000 5.955911 11.522889 11.993749 14.088928 2.197093 3.537529 4.186098 1.105401 2.817484 6.940473 9.133128 10.580595 6.702128 8.315268 10.438125 7.894722 9.294337 12.882975 12.834731 14.114400 2.476802 4.353378 3.782035 4.450511 3.917446 0.000000 4.701335 9.781301 10.228333 12.343790 2.209030 2.925736 2.912806 1.106525 2.811880 5.384804 7.406007 8.813990 5.005904 6.776561 8.682930 6.150270 7.652251 11.105102 11.099913 12.343606 3.096196 3.925953 3.292684 3.172030 2.372571 1.781001 0.000000 4.882888 10.644012 11.410569 13.603913 2.206431 2.791681 3.420444 1.106119 3.524296 5.970483 8.300134 9.982385 5.960426 7.243883 9.653635 7.206529 8.291259 12.180189 12.388326 13.483418 2.535571 3.793546 2.569022 4.098168 3.004578 1.787658 1.789725 0.000000 4.683461 9.792373 10.253645 12.198316 2.210133 2.924437 2.927535 2.816198 1.106468 5.384657 7.421791 8.853962 5.039672 6.759685 8.702780 6.187252 7.645135 11.361235 10.871916 12.471140 3.096736 3.270184 3.931542 2.349161 3.247651 3.175573 2.620739 3.833825 0.000000 5.943529 11.531721 12.012886 13.958688 2.196330 3.537679 4.196085 2.813618 1.105486 6.940751 9.145106 10.611549 6.726071 8.302622 10.453454 7.921813 9.288917 13.102561 12.634919 14.223850 2.477929 3.774219 4.352736 3.904265 4.501136 2.624983 3.164899 3.833659 1.780496 0.000000 4.865530 10.672655 11.458253 13.392204 2.206657 2.795725 3.450315 3.524593 1.106073 5.981884 8.334889 10.051127 6.018102 7.229815 9.694483 7.269416 8.292451 12.579024 12.054880 13.688163 2.532341 2.557107 3.789661 3.041755 4.160784 3.835148 3.832086 4.383863 1.789464 1.787338 0.000000 6.986257 3.150186 2.111760 4.297190 9.507421 8.794903 7.266339 9.251478 9.539869 5.245706 2.851838 1.108021 4.252544 5.210046 2.174589 2.915751 4.193544 2.849735 3.300795 4.069985 10.572085 9.316945 9.131809 7.047829 6.800248 10.055482 8.282517 9.435597 8.610275 10.324787 9.923245 0.000000 6.962997 3.174883 2.087767 3.947431 9.461736 8.761494 7.230592 9.439218 9.244181 5.223319 2.839513 1.105828 4.223153 5.196644 2.179352 2.887042 4.186738 3.417012 2.642110 4.284274 10.532412 9.118041 9.275980 6.776315 6.993191 10.225926 8.495114 9.792679 8.270800 10.037129 9.475340 1.776707 0.000000 3.055832 5.833980 6.463030 8.596925 4.829596 4.138163 2.617429 4.862156 4.915198 2.190116 3.445484 5.009775 1.093385 3.451881 4.726046 2.162366 3.917660 7.435870 7.327945 8.648041 5.887566 4.687790 4.668400 2.355263 2.326597 5.767134 4.055032 5.203408 4.118713 5.809681 5.295217 4.734054 4.700135 0.000000 2.861166 4.894722 7.196849 9.191138 7.102544 5.641221 4.634067 7.630624 7.601967 2.186192 3.451095 6.029962 3.446070 1.095589 4.672309 3.916986 2.167243 7.806395 8.154963 8.992906 7.770334 5.621019 5.655585 4.926435 4.936139 8.722878 7.304952 7.548658 7.270729 8.696317 7.505898 6.218982 6.208363 4.361118 0.000000 5.021999 4.075636 4.059524 6.181836 7.254141 6.583849 5.050613 7.148539 7.199367 3.429197 2.194747 2.631757 2.153641 3.916663 2.820946 1.095533 3.448114 5.090495 4.935403 6.248718 8.328156 7.072234 7.056161 4.712568 4.694144 7.970086 6.214952 7.458040 6.273585 8.013042 7.548604 2.380651 2.344013 2.456185 5.012231 0.000000 4.941757 2.487472 5.091199 6.926153 8.960879 7.653290 6.363501 9.283241 9.271290 3.449062 2.168656 4.213906 3.919227 2.176297 2.672444 3.429044 1.094989 5.559116 6.039914 6.658236 9.785141 7.760073 7.782191 6.421404 6.425883 10.338115 8.712801 9.276876 8.696554 10.325291 9.263887 4.638586 4.640207 5.012387 2.509920 4.347145 0.000000 9.030874 3.126456 2.183282 3.369731 12.062149 11.184718 9.685190 11.802668 12.233905 7.262955 4.573680 2.865898 6.639229 6.733401 3.286563 5.323329 5.447902 1.086322 3.283181 2.271047 13.081057 11.664483 11.368830 9.602825 9.231520 12.661126 10.884050 11.837321 11.360249 13.071549 12.573487 2.875966 3.896352 7.331009 7.498829 5.127407 5.308075 0.000000 9.273845 4.202354 2.185090 2.168558 11.791709 11.117384 9.607278 11.829771 11.419260 7.535556 4.996494 2.857834 6.649066 7.299797 3.881814 5.337809 6.133926 3.287618 1.088119 3.245935 12.859056 11.380530 11.688771 9.054459 9.446801 12.568902 10.875680 12.245267 10.414545 12.168326 11.564466 3.681495 2.508575 7.129236 8.197616 4.836086 6.253721 4.276729 0.000000 11.483366 4.984361 3.295185 2.177600 14.467526 13.639037 12.110401 14.263009 14.456838 9.671150 6.838827 4.686348 8.992450 9.088278 5.372790 7.599711 7.720532 2.239171 3.217632 1.087336 15.516309 14.047148 13.927293 11.876470 11.729474 15.074517 13.301197 14.400651 13.512509 15.259299 14.735969 5.020783 5.362728 9.648641 9.825077 7.265979 7.439209 2.797884 4.238940 0.000000 0.7928390 0.0862813 0.0804335 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= 228 228 229 229 229 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 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 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 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= 13530 NPrTT= 67640 LenC2= 10454 LenP2D= 32226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1202.88724163538 -1202.88150214051 0.005739494866 -1203.16327675963 -0.281774619123 -1203.16760327472 -0.004326515083 -1203.28422935451 -0.116626079799 -1203.28847873236 -0.004249377846 -1203.28958212237 -0.001103390008 -1203.28968994125 -0.000107818882 -1203.28970149103 -0.000011549781 -1203.28986913873 -0.000167647698 -1203.28986877553 0.000000363199 -1203.28986944017 -0.000000664641 -1203.28986958614 -0.000000145966 -1203.28986964120 -0.000000055063 -1203.28986964400 -0.000000002799 -1203.28986964412 -0.000000000124 -1203.28986964414 -0.000000000017 -1203.28986964414 0.000000000003 -1203.28986964 18 1.199632230768e+03 -5.859782780234e+03 1.936338014003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61116561e+00 8.77345112e-02 1.22334064e+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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012705671 0.038324948 0.013109442 -0.011949056 0.002769865 -0.020086101 0.057216735 0.005753502 0.013312575 -0.028721736 -0.019128901 -0.012143901 -0.011749099 -0.002586590 0.001455624 0.003280146 0.002426711 -0.001642696 0.005419503 -0.019329882 -0.006100903 0.008045997 -0.006529726 0.003467491 0.005641449 0.001267038 -0.003495746 0.008784067 -0.002611439 0.001430275 -0.005587154 -0.004208322 0.008612692 -0.011583119 -0.002489568 -0.001033489 -0.004641314 -0.005159009 0.013726135 -0.005060259 0.003151109 -0.014536624 -0.015475873 -0.003179504 -0.003694611 0.007424433 -0.001976579 0.014449153 0.007208451 0.006901745 -0.015299797 -0.014102546 0.026557559 0.005534980 0.020227269 -0.029172953 -0.007598979 -0.035646254 0.014966956 -0.001860730 0.006637150 0.002147359 0.001789234 0.000604882 0.006306189 -0.003794564 0.000188818 0.002173367 0.006436653 -0.000748293 -0.002642895 -0.005961154 -0.000823429 -0.005790244 0.002886886 0.003192960 -0.006464108 0.000031031 -0.006269286 -0.000683139 -0.001830682 -0.000769260 0.001163604 0.007455207 -0.006637947 -0.001381777 -0.001070202 0.003385717 -0.005428351 -0.002227925 0.001536584 0.004930172 -0.005768475 0.005584485 0.001620128 0.007255278 0.006669769 -0.002789320 0.005698855 0.005126367 0.000707088 0.003424357 0.005176561 0.002292462 -0.001664379 -0.005572181 -0.002361455 0.003038370 -0.007008286 -0.001115313 -0.002643780 0.000170492 0.003100695 0.000494613 0.003311701 -0.002992551 -0.000723332 -0.005194115 0.001461132 -0.000430781 0.057216735 0.010935669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.31449516162 -1203.31453078603 -0.000035624418 -1203.31453043808 0.000000347959 -1203.31453106602 -0.000000627947 -1203.31453109277 -0.000000026746 -1203.31453109774 -0.000000004972 -1203.31453109797 -0.000000000235 -1203.31453109805 -0.000000000077 -1203.31453109801 0.000000000045 -1203.31453110 9 1.198196643735e+03 -5.796232016771e+03 1.905408653558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -88.109196 -18.766001 -14.056451 -13.974942 -10.002941 -9.966163 -9.966014 -9.946567 -9.940936 -9.939062 -9.935008 -9.933801 -9.930014 -9.928446 -9.921827 -9.921528 -9.916741 -9.903541 -9.896312 -9.896083 -7.710474 -5.733672 -5.728332 -5.720152 -0.964134 -0.928462 -0.811611 -0.808960 -0.765794 -0.740932 -0.710078 -0.701078 -0.687632 -0.662680 -0.643194 -0.627487 -0.593688 -0.575745 -0.562651 -0.535949 -0.531146 -0.508907 -0.506631 -0.479399 -0.472420 -0.439838 -0.436816 -0.435102 -0.427524 -0.419871 -0.412746 -0.399159 -0.396458 -0.384730 -0.383046 -0.379280 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57.399284 57.381882 80.072525 80.070158 105.844422 495.288441 1.198196643735D+03 PT9065.900S 2017-05-18T07:17:10.000+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 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.251084 -0.182874 -0.048644 -0.059021 -0.042629 -0.360295 -0.764774 -0.725998 -0.717006 -0.231254 0.332476 -0.506161 -0.261180 -0.227838 0.118055 -0.324747 -0.347623 -0.209824 -0.241419 -0.342947 0.221000 0.220772 0.220356 0.284227 0.290559 0.219550 0.215044 0.218781 0.212004 0.219362 0.218582 0.254982 0.253809 0.265406 0.268521 0.252792 0.287459 0.261919 0.254812 0.252682 0.00000 -9.96616 -9.96601 -9.94657 -9.94094 -9.93906 -9.93501 -9.93380 -9.93001 -9.92845 -9.92183 -9.92153 -9.91674 -9.90354 -9.89631 -9.89608 -7.71047 -5.73367 -5.72833 -5.72015 -0.96413 -0.92846 -0.81161 -0.80896 -0.76579 -0.74093 -0.71008 -0.70108 -0.68763 -0.66268 -0.64319 -0.62749 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10920 -18.76600 -14.05645 -13.97494 -10.00294 -9.96616 -9.96601 -9.94657 -9.94094 -9.93906 -9.93501 -9.93380 -9.93001 -9.92845 -9.92183 -9.92153 -9.91674 -9.90354 -9.89631 -9.89608 -7.71047 -5.73367 -5.72833 -5.72015 -0.96413 -0.92846 -0.81161 -0.80896 -0.76579 -0.74093 -0.71008 -0.70108 -0.68763 -0.66268 -0.64319 -0.62749 -0.59369 -0.57575 -0.56265 -0.53595 -0.53115 -0.50891 -0.50663 -0.47940 -0.47242 -0.43984 -0.43682 -0.43510 -0.42752 -0.41987 -0.41275 -0.39916 -0.39646 -0.38473 -0.38305 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0.00869 -0.00169 0.01477 0.00116 0.00507 0.05205 -0.09292 0.00890 0.00040 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22732 0.97824 1.00726 1.07980 0.87272 1.78959 1.79617 1.80929 0.21188 0.21130 0.20939 0.59146 0.67048 0.83570 0.32232 0.53339 0.88433 1.13256 0.85912 0.97856 0.86871 1.24249 1.14667 0.97109 0.35257 0.29979 0.34461 1.15923 0.83106 0.83641 0.66442 0.96865 1.07719 1.03927 0.04864 0.28636 0.19231 1.15987 0.83031 0.89401 0.76231 1.04117 0.91317 0.93894 0.15514 0.23275 0.16987 1.17437 0.81419 0.72461 0.55678 0.89699 0.84755 0.85196 0.13329 0.03055 0.00705 1.17431 0.81419 0.72147 0.64744 0.83179 0.89247 0.92982 0.04143 0.13797 0.18074 1.17434 0.81419 0.71885 0.78686 0.87950 0.81136 0.94395 0.12565 0.15761 0.30564 1.17426 0.81435 0.72470 0.69574 0.91488 0.91388 0.87300 0.22797 0.22415 0.14574 1.17426 0.81435 0.72475 0.69504 0.91469 0.89184 0.89523 0.22687 0.18161 0.18810 1.17447 0.81395 0.74892 0.65606 0.85206 0.92617 0.78072 -0.00856 0.00948 0.23863 1.17434 0.81391 0.75048 0.46480 0.89509 0.90828 0.81133 -0.11344 -0.21277 0.20313 1.17424 0.81418 0.72784 0.70174 0.78228 0.92650 0.96070 0.06045 0.14448 0.19646 1.17433 0.81402 0.74692 0.54658 0.92473 0.90852 0.79453 -0.04652 0.07346 0.23039 1.17437 0.81408 0.75116 0.54410 0.91500 0.91891 0.78510 -0.02441 0.13691 0.22505 1.17462 0.81378 0.78985 0.35388 0.91098 0.86188 0.68895 0.04632 0.06817 0.17930 1.17439 0.81393 0.75001 0.59502 0.92428 0.92297 0.76116 0.02268 0.15504 0.23768 1.17441 0.81400 0.75705 0.55504 0.93586 0.92413 0.74068 0.09494 0.13969 0.20533 1.17436 0.81433 0.76319 0.41857 0.86707 0.86639 0.86967 0.00639 0.19640 0.18326 1.17438 0.81437 0.77680 0.40430 0.84772 0.86282 0.87295 0.12133 0.19073 0.14794 1.17438 0.81430 0.76259 0.49125 0.94433 0.82675 0.83028 0.15417 0.18252 0.14229 0.51679 0.27118 0.51215 0.26759 0.51232 0.26634 0.51179 0.20865 0.51197 0.20961 0.51058 0.27008 0.51165 0.28314 0.51086 0.27118 0.51157 0.28443 0.51054 0.27020 0.51082 0.27098 0.50754 0.23756 0.50826 0.24694 0.51745 0.23510 0.51316 0.23719 0.51869 0.24209 0.50892 0.20995 0.51145 0.22727 0.51325 0.23402 0.51415 0.23638 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 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.228315 -0.196175 -0.103544 -0.097523 -0.037339 -0.371628 -0.717960 -0.708682 -0.706736 -0.191902 0.304859 -0.488858 -0.166960 -0.240261 0.112257 -0.357144 -0.341119 -0.159621 -0.213335 -0.322860 0.212033 0.220259 0.221346 0.279560 0.278421 0.219341 0.205206 0.217958 0.203995 0.219260 0.218194 0.254904 0.244795 0.247454 0.249648 0.239222 0.281133 0.261285 0.252732 0.249471 0.00000 3.69139612e+00 -8.15839567e-01 7.85148339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3826 -2.0737 1.9956 9.8141 -158.9015 -128.4887 -127.7182 -9.4044 -9.8924 0.8433 -20.5320 9.8808 10.6512 -9.4044 -9.8924 0.8433 364.8299 -29.9725 29.5534 -11.4126 21.1366 91.8337 -51.3808 -14.0631 1.2861 -9.8469 -17092.1622 -1488.6922 -515.6371 -661.3995 -483.1658 105.9628 87.0982 53.9003 131.8470 -3074.7706 -2679.6753 -342.0432 63.9175 26.5673 34.5802 0 -1203.3145311 5.725E-9 1.924E-5 -15.2650366,7.3461063,7.9189303,-6.9919757,-7.3547229,0.6269588 C01 [X(C16H20N2O1S1)] 3.6913961 -0.8158396 0.7851483 @ 0.000023422 -0.000026242 0.000004534 0.000008126 -0.000013243 0.000017681 -0.000013362 0.000056942 -0.000010714 0.000045420 0.000021074 -0.000021691 0.000022434 0.000010551 -0.000014195 0.000041122 -0.000004183 0.000005747 -0.000037042 0.000001724 0.000022596 -0.000005017 0.000005104 -0.000012765 -0.000005383 -0.000013275 -0.000013771 -0.000050663 0.000042936 -0.000047252 0.000055061 0.000019752 0.000011304 0.000000858 0.000013235 0.000022817 -0.000013615 -0.000000349 -0.000009115 0.000022941 0.000005158 0.000045801 -0.000023013 -0.000014178 -0.000009672 -0.000012186 -0.000020000 -0.000014278 -0.000019529 -0.000010351 0.000019315 0.000017544 -0.000027324 -0.000019279 -0.000065903 -0.000020303 0.000052511 0.000013442 -0.000030795 -0.000007589 -0.000013243 -0.000013173 0.000006767 -0.000004173 0.000005961 0.000008623 -0.000018834 -0.000003022 0.000002924 -0.000005679 0.000027368 0.000013409 0.000010127 -0.000008362 -0.000015582 -0.000003693 -0.000000495 0.000000522 0.000009986 -0.000004642 -0.000011516 0.000000114 -0.000009302 -0.000000674 0.000010508 0.000006675 0.000000301 -0.000003659 0.000008172 -0.000011815 -0.000001779 -0.000000121 0.000004215 -0.000000229 -0.000014111 -0.000002688 0.000002596 0.000011856 -0.000016345 0.000005360 0.000001553 0.000014499 0.000000500 -0.000015410 -0.000012440 0.000001706 0.000006850 -0.000002390 -0.000000955 -0.000002430 0.000009213 -0.000000656 0.000003607 -0.000006649 0.000000977 0.000009650 -0.000001168 0.000006368 -0.000006860 -0.000001192 268.24899999999985 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000052767 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24899999999985 0 1 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6998.inp" -scrdir="/scratch/" chk=000052767-Freq.chk nprocshared=4 mem=7GB #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 000052767 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000174 0.000051 0.095873 0.027378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.3121610290 248 572 248 77 77 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 0 268.24899999999985 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.860350 0.000000 8.475067 2.802912 0.000000 10.616854 4.490627 2.270612 0.000000 4.245911 10.436580 11.290424 13.396169 0.000000 2.785460 9.337126 10.502131 12.643964 1.558398 0.000000 1.896757 7.880968 8.963946 11.108398 2.601265 1.540048 0.000000 4.875778 10.552926 11.178751 13.315116 1.548305 2.582591 3.145896 0.000000 4.861874 10.565255 11.202743 13.185103 1.548118 2.582774 3.160960 2.554431 0.000000 1.819982 5.100408 6.662570 8.807488 5.518136 4.273430 2.917546 5.885116 5.887549 0.000000 4.670771 2.412000 3.881737 6.013644 8.034770 6.984945 5.500066 8.162007 8.178121 2.853457 0.000000 7.072387 2.450883 1.457647 3.672626 9.838850 9.047188 7.508501 9.746541 9.783214 5.273391 2.599725 0.000000 2.868855 4.875922 5.850302 8.014688 5.596774 4.661651 3.131664 5.734444 5.764991 1.418393 2.464107 4.400305 0.000000 2.766158 4.244674 6.303760 8.366939 6.834595 5.487900 4.256174 7.242882 7.230419 1.424392 2.460403 5.060096 2.452962 0.000000 6.160228 1.262417 2.525538 4.600910 9.448241 8.452403 6.950611 9.504270 9.523964 4.344816 1.492309 1.552386 3.851632 3.804752 0.000000 4.162945 3.709972 4.442156 6.616488 6.939407 6.064818 4.529961 6.976684 7.010135 2.449236 1.421760 2.992220 1.408359 2.821398 2.566071 0.000000 4.088511 2.843606 5.030487 7.045533 7.963121 6.713444 5.362152 8.252721 8.249000 2.450302 1.425489 3.903038 2.824394 1.401228 2.505407 2.444111 0.000000 9.292461 3.165875 1.401720 2.302986 12.245679 11.410268 9.883761 12.049648 12.281723 7.484887 4.685415 2.557819 6.775298 6.995233 3.273405 5.390950 5.672126 0.000000 9.408931 3.749416 1.397676 1.345324 12.102775 11.370060 9.838223 12.061892 11.859022 7.616490 4.897173 2.547570 6.774143 7.276477 3.588404 5.392255 6.016876 2.247542 0.000000 10.547805 4.179522 2.231068 1.406617 13.474828 12.663734 11.129659 13.305708 13.422596 8.729878 5.894610 3.653967 8.007632 8.207723 4.433078 6.605399 6.853886 1.395805 2.185690 0.000000 4.922705 11.388422 12.348886 14.463380 1.110226 2.141129 3.507472 2.158574 2.157975 6.378425 9.003406 10.894187 6.596892 7.625047 10.441634 7.965127 8.827280 13.288997 13.170550 14.529220 0.000000 2.907427 9.575785 10.887716 12.974179 2.182220 1.108085 2.170693 3.523941 2.798405 4.520916 7.285043 9.449292 5.085097 5.603392 8.760738 6.476408 6.884132 11.841573 11.688576 13.058019 2.442209 0.000000 2.931773 9.582207 10.889823 13.085920 2.183570 1.107981 2.170085 2.811834 3.523845 4.532547 7.289106 9.442110 5.078830 5.626029 8.763106 6.469681 6.900747 11.693083 11.851955 12.993497 2.433715 1.781011 0.000000 2.468446 7.751678 8.645491 10.701547 2.883340 2.199882 1.102790 3.548573 2.858585 3.067320 5.369063 7.204675 2.995266 4.424579 6.762956 4.306350 5.391867 9.680749 9.393644 10.856196 3.864662 2.538206 3.101045 0.000000 2.469121 7.746521 8.647275 10.838482 2.903661 2.199631 1.102739 2.862836 3.605187 3.064260 5.363717 7.194544 2.980204 4.428635 6.757309 4.293551 5.393233 9.493020 9.599735 10.775217 3.871607 3.100381 2.520873 1.806037 0.000000 5.955911 11.522889 11.993748 14.088927 2.197093 3.537529 4.186098 1.105401 2.817483 6.940472 9.133128 10.580595 6.702127 8.315268 10.438125 7.894722 9.294337 12.882975 12.834731 14.114400 2.476801 4.353377 3.782034 4.450511 3.917445 0.000000 4.701335 9.781301 10.228333 12.343790 2.209030 2.925736 2.912805 1.106524 2.811880 5.384804 7.406007 8.813990 5.005904 6.776561 8.682931 6.150271 7.652252 11.105103 11.099913 12.343606 3.096196 3.925953 3.292683 3.172030 2.372571 1.781001 0.000000 4.882888 10.644012 11.410568 13.603913 2.206431 2.791681 3.420444 1.106120 3.524296 5.970483 8.300133 9.982385 5.960425 7.243883 9.653634 7.206530 8.291259 12.180190 12.388326 13.483418 2.535571 3.793546 2.569021 4.098168 3.004577 1.787658 1.789725 0.000000 4.683462 9.792372 10.253645 12.198315 2.210133 2.924438 2.927535 2.816198 1.106468 5.384657 7.421791 8.853962 5.039672 6.759685 8.702780 6.187253 7.645136 11.361236 10.871916 12.471140 3.096737 3.270185 3.931542 2.349160 3.247651 3.175573 2.620739 3.833825 0.000000 5.943529 11.531721 12.012886 13.958687 2.196331 3.537679 4.196086 2.813618 1.105486 6.940751 9.145106 10.611549 6.726071 8.302622 10.453454 7.921814 9.288918 13.102561 12.634919 14.223850 2.477929 3.774220 4.352735 3.904264 4.501136 2.624983 3.164899 3.833660 1.780496 0.000000 4.865530 10.672656 11.458254 13.392204 2.206658 2.795726 3.450315 3.524593 1.106073 5.981884 8.334889 10.051127 6.018103 7.229815 9.694484 7.269417 8.292451 12.579024 12.054881 13.688164 2.532342 2.557108 3.789662 3.041755 4.160784 3.835147 3.832086 4.383863 1.789465 1.787338 0.000000 6.986257 3.150186 2.111761 4.297190 9.507421 8.794903 7.266339 9.251478 9.539869 5.245707 2.851838 1.108022 4.252544 5.210046 2.174590 2.915751 4.193544 2.849736 3.300795 4.069986 10.572085 9.316945 9.131809 7.047830 6.800248 10.055482 8.282517 9.435597 8.610274 10.324787 9.923245 0.000000 6.962997 3.174882 2.087767 3.947430 9.461736 8.761494 7.230591 9.439218 9.244181 5.223320 2.839513 1.105828 4.223154 5.196644 2.179352 2.887042 4.186737 3.417012 2.642111 4.284274 10.532412 9.118042 9.275980 6.776316 6.993191 10.225926 8.495115 9.792679 8.270800 10.037129 9.475341 1.776707 0.000000 3.055832 5.833980 6.463029 8.596925 4.829596 4.138163 2.617429 4.862156 4.915198 2.190116 3.445483 5.009776 1.093385 3.451881 4.726046 2.162366 3.917660 7.435870 7.327945 8.648041 5.887566 4.687791 4.668400 2.355264 2.326597 5.767133 4.055032 5.203408 4.118713 5.809681 5.295217 4.734054 4.700136 0.000000 2.861166 4.894722 7.196849 9.191138 7.102543 5.641221 4.634067 7.630623 7.601966 2.186191 3.451095 6.029963 3.446070 1.095589 4.672309 3.916987 2.167244 7.806395 8.154963 8.992907 7.770334 5.621018 5.655585 4.926435 4.936139 8.722878 7.304952 7.548658 7.270728 8.696317 7.505898 6.218983 6.208363 4.361118 0.000000 5.022000 4.075636 4.059524 6.181836 7.254140 6.583849 5.050613 7.148539 7.199366 3.429197 2.194748 2.631758 2.153641 3.916663 2.820947 1.095533 3.448114 5.090496 4.935403 6.248719 8.328156 7.072234 7.056161 4.712568 4.694144 7.970085 6.214952 7.458039 6.273584 8.013042 7.548604 2.380651 2.344014 2.456185 5.012231 0.000000 4.941757 2.487473 5.091199 6.926154 8.960878 7.653290 6.363500 9.283241 9.271290 3.449062 2.168657 4.213907 3.919227 2.176297 2.672444 3.429044 1.094989 5.559116 6.039915 6.658236 9.785141 7.760073 7.782191 6.421404 6.425883 10.338115 8.712801 9.276875 8.696554 10.325290 9.263887 4.638587 4.640207 5.012387 2.509920 4.347146 0.000000 9.030875 3.126456 2.183283 3.369731 12.062149 11.184718 9.685190 11.802668 12.233905 7.262955 4.573680 2.865898 6.639230 6.733402 3.286564 5.323329 5.447902 1.086322 3.283181 2.271047 13.081058 11.664484 11.368830 9.602826 9.231520 12.661126 10.884050 11.837322 11.360250 13.071550 12.573488 2.875967 3.896353 7.331009 7.498830 5.127407 5.308076 0.000000 9.273846 4.202354 2.185090 2.168558 11.791709 11.117385 9.607278 11.829771 11.419260 7.535556 4.996494 2.857834 6.649066 7.299797 3.881814 5.337809 6.133926 3.287618 1.088120 3.245936 12.859057 11.380530 11.688772 9.054459 9.446801 12.568902 10.875681 12.245267 10.414545 12.168326 11.564466 3.681496 2.508575 7.129236 8.197616 4.836086 6.253721 4.276729 0.000000 11.483366 4.984361 3.295186 2.177601 14.467525 13.639037 12.110400 14.263008 14.456838 9.671150 6.838827 4.686347 8.992450 9.088279 5.372790 7.599711 7.720532 2.239170 3.217631 1.087335 15.516309 14.047148 13.927293 11.876471 11.729474 15.074517 13.301197 14.400650 13.512509 15.259299 14.735970 5.020783 5.362728 9.648641 9.825077 7.265980 7.439209 2.797884 4.238940 0.000000 C16H20N2OS 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 0 268.24899999999985 AuxInfo=1/0/N:8,9,16,17,13,14,6,20,18,7,12,19,5,11,10,15,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2,19.1/rA:40SO1NN2CCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s1;;s3;s10;s10;s2s11s12;s11s13;s11s14;s3;s3s4;s4s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7928390 0.0862813 0.0804335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 10454 LenP2D= 32226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.50D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1202.89284548079 -1202.84997289451 0.042872586286 -1203.17897961467 -0.329006720166 -1203.13540080023 0.043578814441 -1203.29458911080 -0.159188310566 -1203.31209966685 -0.017510556056 -1203.31404965464 -0.001949987787 -1203.31428888935 -0.000239234708 -1203.31433442853 -0.000045539186 -1203.31451159044 -0.000177161908 -1203.31451070862 0.000000881825 -1203.31451216798 -0.000001459368 -1203.31451222085 -0.000000052863 -1203.31451227613 -0.000000055280 -1203.31451228115 -0.000000005026 -1203.31451228160 -0.000000000443 -1203.31451228169 -0.000000000091 -1203.31451228166 0.000000000029 -1203.31451228 18 1.198196840305e+03 -5.796232430528e+03 1.905408916912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410075. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.86D+02 2.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.28D+02 3.48D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.14D+00 1.10D-01. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.84D-04 2.85D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.25D-07 2.73D-05. 10 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 7.98D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.81D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.461 -2.196 177.639 -0.734 5.633 133.290 616.790 -7.006 346.179 2.039 14.199 228.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2786.300S 2017-05-18T07:28:56.000+02:00 -88.10919 -18.76600 -14.05645 -13.97494 -10.00294 -9.96616 -9.96601 -9.94656 -9.94092 -9.93906 -9.93500 -9.93380 -9.93001 -9.92844 -9.92182 -9.92153 -9.91673 -9.90354 -9.89630 -9.89608 -7.71047 -5.73367 -5.72833 -5.72015 -0.96414 -0.92846 -0.81161 -0.80896 -0.76579 -0.74093 -0.71008 -0.70108 -0.68763 -0.66268 -0.64319 -0.62749 -0.59369 -0.57574 -0.56265 -0.53595 -0.53114 -0.50890 -0.50663 -0.47940 -0.47242 -0.43983 -0.43681 -0.43510 -0.42752 -0.41987 -0.41274 -0.39916 -0.39646 -0.38473 -0.38304 -0.37928 -0.37350 -0.36192 -0.35805 -0.35370 -0.35226 -0.34614 -0.34415 -0.33169 -0.32493 -0.32421 -0.30587 -0.29934 -0.29217 -0.29132 -0.27338 -0.25277 -0.23510 -0.21731 -0.20704 -0.20194 -0.19454 -0.10690 -0.06234 -0.02033 -0.01740 -0.01128 0.01110 0.02869 0.06342 0.06962 0.07532 0.07727 0.08621 0.09000 0.09785 0.11031 0.11148 0.11741 0.12185 0.12688 0.13014 0.13265 0.13544 0.14139 0.14643 0.14825 0.15617 0.15755 0.16438 0.17565 0.17631 0.17834 0.18236 0.18412 0.19617 0.20055 0.20227 0.20506 0.22222 0.22855 0.23748 0.24538 0.25122 0.25828 0.26007 0.26649 0.27246 0.28195 0.28585 0.29345 0.29475 0.30538 0.31215 0.31472 0.31712 0.32641 0.33278 0.33676 0.34027 0.34478 0.34747 0.35295 0.35733 0.36530 0.36992 0.37708 0.38186 0.38659 0.39183 0.39249 0.40070 0.40252 0.40467 0.41463 0.42094 0.42717 0.44050 0.45402 0.45817 0.45968 0.46554 0.47182 0.47998 0.48435 0.48869 0.49834 0.51230 0.52794 0.54993 0.57444 0.59103 0.60170 0.60391 0.61272 0.61784 0.61995 0.63737 0.64238 0.65493 0.67481 0.74074 0.74454 0.75841 0.77840 0.80339 0.81827 0.83309 0.83442 0.84775 0.85682 0.88153 0.88737 0.89215 0.90019 0.91853 0.92702 0.93508 0.96537 0.96906 0.97823 1.00546 1.02088 1.02942 1.03762 1.03929 1.04548 1.06442 1.07113 1.08909 1.09505 1.11529 1.13134 1.14255 1.16889 1.17944 1.18430 1.21571 1.24188 1.26097 1.27790 1.29461 1.31425 1.33985 1.37034 1.43140 1.46495 1.48408 1.66304 5.11318 5.14363 5.29624 7.45376 22.27047 22.41664 22.46876 22.47081 22.50114 22.54555 22.55781 22.56940 22.58915 22.61336 22.63447 22.64141 22.65528 22.66262 22.71501 22.76526 31.46057 31.51904 41.53331 191.71400 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 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.228358 -0.196217 -0.103599 -0.097526 -0.037200 -0.371656 -0.717943 -0.708645 -0.706860 -0.192059 0.304883 -0.488973 -0.166789 -0.240340 0.112414 -0.357188 -0.341119 -0.159549 -0.213307 -0.322936 0.211993 0.220271 0.221337 0.279539 0.278430 0.219341 0.205171 0.217942 0.204011 0.219267 0.218225 0.254934 0.244815 0.247456 0.249650 0.239233 0.281119 0.261283 0.252753 0.249481 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 S O N N C C C C C C C C C C C C C C C C 0.228358 -0.196217 -0.103599 -0.097526 0.174793 0.069952 -0.159973 -0.066192 -0.065357 -0.192059 0.304883 0.010776 0.080667 0.009310 0.112414 -0.117955 -0.060000 0.101734 0.039446 -0.073455 0.00000 3.70495883e+00 -8.77140052e-01 6.42091142e-01 3.59461305e+02 -2.19585626e+00 1.77638975e+02 -7.34364388e-01 5.63318559e+00 1.33289930e+02 -10.4915 -3.0127 -0.0022 -0.0021 -0.0020 3.6635 10.1964 18.1380 20.3762 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 9.8621 17.5160 20.2661 28.3815 37.4135 63.7940 73.0311 79.0049 92.1255 130.0144 135.1734 172.7018 212.7960 220.5078 242.5994 244.9621 258.9110 291.0597 326.9788 352.1566 357.5536 364.9689 403.3858 407.8366 459.1658 507.9318 521.4191 565.2526 613.0644 625.5337 651.1263 666.7460 714.2288 720.2731 725.3235 744.0874 764.0519 777.5682 788.2737 803.2317 817.2282 841.0616 850.2270 878.9720 909.0594 940.9244 942.1094 953.8414 967.2369 969.2389 970.6123 999.0417 1003.2444 1004.7032 1014.8784 1055.9869 1075.6783 1086.2268 1108.1549 1123.8208 1127.7977 1171.1307 1191.6140 1196.7410 1200.0497 1225.0338 1239.1290 1247.2464 1270.3591 1290.1079 1303.3363 1313.0068 1319.0856 1337.1499 1348.1206 1358.5008 1361.3683 1365.3410 1379.3414 1397.1170 1419.3418 1435.7319 1452.6344 1462.4157 1465.3812 1468.4426 1476.8391 1480.4297 1484.9425 1486.7026 1489.5630 1549.6112 1592.6141 1613.0973 2966.9552 2970.1658 2973.6066 2985.0560 2986.1575 3017.2077 3036.7776 3048.6651 3061.0922 3068.9820 3070.3191 3074.4538 3098.4473 3138.0598 3139.1062 3162.6192 3168.3956 3225.5034 3226.8715 3256.2085 4.1391 4.8550 3.5560 4.0040 4.5140 4.3124 4.6559 3.7879 5.0607 2.0835 4.6264 5.4891 1.3430 1.8514 1.2706 6.2436 5.4268 4.8761 2.5500 5.4393 2.0704 2.2381 2.8894 6.9371 3.4196 3.1724 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