Gaussian 09 GINC-KIMIK2032 CBGUSER 000032441 EM64L-G09RevD.01 30-Apr-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 422.88789999999983 0 1 AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5851.inp" -scrdir="/scratch/" chk=000032441.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 000032441 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 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 21 22 22 22 23 23 23 18 20 18 21 20 21 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 40 41 42 23 22 1.8107 1.8085 1.8099 1.8106 1.8085 1.8099 1.3428 1.3428 1.3428 1.3429 1.3428 1.3427 1.5303 1.5319 1.0972 1.0969 1.5313 1.0967 1.0967 1.5326 1.0956 1.0968 1.5305 1.0966 1.0967 1.5335 1.0965 1.0972 1.5302 1.0971 1.0972 1.5081 1.0971 1.0969 1.521 1.0964 1.0966 1.0945 1.0943 1.0945 1.4908 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 20 11 11 11 12 12 24 10 10 10 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 7 7 8 17 17 17 40 40 41 7 7 9 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 21 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 8 16 16 40 41 42 41 42 42 9 23 23 9 22 22 2 3 21 3 21 21 5 6 20 6 20 20 113.3719 113.3676 113.372 113.3496 109.1 109.3959 108.9454 109.065 106.7741 111.2219 109.4272 109.5444 109.6223 109.7545 107.1817 113.2908 107.632 109.252 109.9054 109.4928 107.0668 111.2003 109.7617 109.6208 109.406 109.5607 107.2042 112.8897 109.3589 109.1828 108.7993 109.4372 107.0011 113.3436 109.4004 109.0957 108.9686 109.0749 106.7459 113.7841 109.6369 109.0301 108.9482 108.8044 106.3704 113.5273 109.3211 109.3162 108.9677 108.6563 106.8344 126.628 116.6882 116.6838 110.8887 110.3413 110.8567 108.1721 108.2944 108.1912 126.6282 116.6816 116.6902 126.6324 116.684 116.6836 105.5715 107.869 110.8278 105.7844 115.7379 110.6105 105.5655 107.8789 110.8311 105.7816 115.733 110.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 20 20 18 18 21 21 18 18 21 21 20 20 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 36 36 37 37 15 15 15 38 38 38 39 39 39 7 7 7 9 9 9 8 8 8 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 18 18 20 20 18 18 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 22 8 16 9 23 7 16 9 22 7 23 8 22 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 7 8 7 8 7 8 40 41 42 40 41 42 40 41 42 4 5 6 4 5 6 1 2 3 1 2 3 0.0145 -179.9809 -0.0247 179.9825 -0.0088 179.9866 0.012 -179.9881 0.0273 -179.9799 -0.0204 179.9798 -179.0538 -57.7919 59.4398 -57.4719 63.79 -178.9783 58.9966 -179.7415 -62.5099 176.9447 55.2248 -60.7006 55.2762 -66.4437 177.631 -60.9212 177.3589 61.4335 178.4322 57.2318 -60.2675 57.2845 -63.9159 178.5848 -60.1841 178.6155 61.1162 179.559 58.287 -58.4802 -60.0029 178.725 61.9578 57.3383 -63.9338 179.299 178.7462 56.9215 -59.5132 -59.8453 178.33 61.8953 57.4108 -64.414 179.1513 60.5287 -61.7484 -177.8279 -177.8825 59.8404 -56.2391 -61.2888 176.4341 60.3545 177.0474 -61.0612 55.56 -60.8869 61.0045 177.6257 55.2952 177.1866 -66.1922 89.9979 -89.9979 -147.346 32.6581 -31.7706 148.2335 -60.2428 179.9225 60.0848 177.6694 57.8347 -62.003 61.6126 -58.222 -178.0598 59.9993 -179.8616 -59.6076 -119.9942 0.1448 120.3989 59.9951 -179.8569 -59.5965 -120.0051 0.1429 120.4034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 20100 NPrTT= 94929 LenC2= 14656 LenP2D= 41713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.36D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00088 0.00150 0.00205 0.00249 0.00298 0.00310 0.00343 0.00357 0.00393 0.00436 0.01645 0.02319 0.02543 0.03107 0.03381 0.03449 0.03462 0.03474 0.03491 0.03547 0.03614 0.03769 0.04028 0.04157 0.04641 0.04727 0.04768 0.04780 0.04808 0.04813 0.04864 0.04994 0.05528 0.05609 0.07933 0.08342 0.08403 0.08426 0.08444 0.08455 0.08461 0.08684 0.10297 0.10664 0.11320 0.11971 0.12029 0.12246 0.12259 0.12287 0.12316 0.12355 0.12492 0.12813 0.15807 0.15964 0.15989 0.16289 0.17349 0.19383 0.19785 0.20598 0.21484 0.21788 0.21916 0.21991 0.22206 0.22993 0.23614 0.23636 0.24484 0.24964 0.24993 0.25093 0.25151 0.25385 0.25463 0.25849 0.26074 0.26365 0.27921 0.28104 0.28527 0.29168 0.29333 0.29377 0.29398 0.29550 0.29996 0.30613 0.32230 0.33401 0.33427 0.33847 0.33940 0.33969 0.33997 0.34015 0.34023 0.34032 0.34043 0.34054 0.34063 0.34076 0.34085 0.34100 0.34275 0.34285 0.34306 0.34373 0.34838 0.35989 0.36926 0.39370 0.49471 0.51875 0.56029 0.56637 0.58187 RFO step: Lambda=-3.22882181D-09. 1 2 3 0.00129729 0.00000145 0.00000000 0.00000135 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D98 D99 D100 D101 D102 3.53137 3.47384 3.51863 3.53337 3.47294 3.51782 2.59733 2.56096 2.59270 2.57009 2.57583 2.57069 2.92082 2.91965 2.09739 2.09799 2.92029 2.09773 2.09764 2.91944 2.09770 2.09663 2.92093 2.09797 2.09810 2.94018 2.09216 2.09118 2.92124 2.09799 2.09798 2.83959 2.08376 2.09383 2.91835 2.09618 2.09611 2.09088 2.08928 2.09095 2.90009 2.90006 2.02477 2.02134 1.99356 1.97606 1.90766 1.90688 1.90594 1.90845 1.85493 1.97619 1.90692 1.90853 1.90650 1.90755 1.85418 1.96447 1.90224 1.91109 1.91672 1.91227 1.85373 1.97724 1.90650 1.90837 1.90689 1.90666 1.85415 1.97951 1.91061 1.91953 1.88380 1.89767 1.86922 1.97780 1.90878 1.90778 1.90572 1.90581 1.85384 1.96464 1.93860 1.89508 1.89117 1.88183 1.89037 1.97114 1.90552 1.90454 1.91189 1.91259 1.85448 2.14461 2.05913 2.07945 1.93646 1.94732 1.93651 1.88157 1.87779 1.88141 2.19001 2.02842 2.06459 2.19174 2.02582 2.06556 1.90456 1.90209 1.88356 1.90327 1.96661 1.90282 1.90519 1.90174 1.87877 1.90275 1.96709 1.90732 0.01217 -3.12996 -0.02390 3.13755 0.00934 -3.13171 -0.02301 3.13156 0.01210 3.13346 0.01297 3.14132 -3.12737 -0.99835 1.02428 -0.99862 1.13040 -3.13015 1.02440 -3.12976 -1.10714 -3.14093 1.01141 -1.00948 1.01255 -1.11830 -3.13920 -1.01039 -3.14123 1.12106 -3.13999 1.01327 -1.00899 1.01394 -1.11599 -3.13825 -1.00791 -3.13783 1.12309 3.12889 1.02405 -1.02514 -1.03166 -3.13650 1.09749 0.99812 -1.10672 3.12726 -3.13346 1.01924 -1.00360 -1.00375 -3.13424 1.12610 1.01777 -1.11271 -3.13555 1.15120 -0.97302 -3.04987 -3.01206 1.14691 -0.92994 -0.99008 -3.11430 1.09204 -3.14148 -1.00997 1.01002 -1.00929 1.12221 -3.14098 1.01075 -3.14093 -1.12094 1.00302 -2.13908 -3.12924 0.01184 -1.08679 2.05429 -1.04139 -3.13982 1.04509 3.11387 1.01544 -1.08283 1.08578 -1.01265 -3.11093 1.17141 -3.00994 -0.89154 -1.95182 0.15002 2.26842 1.11999 -3.05920 -0.94361 -2.00961 0.09438 2.20997 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 0.00007 0.00008 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00007 0.00009 0.00010 0.00012 0.00012 0.00011 0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 0.00028 0.00028 0.00029 0.00031 0.00031 0.00033 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 0.00003 -0.00001 0.00000 0.00024 0.00001 -0.00023 0.00005 -0.00004 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 0.00005 0.00000 -0.00001 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00036 -0.00001 -0.00002 0.00037 0.00003 -0.00002 -0.00026 0.00019 0.00021 0.00026 -0.00027 -0.00015 0.00021 -0.00025 0.00007 -0.00005 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00005 0.00007 0.00007 0.00006 0.00008 0.00006 0.00005 0.00007 0.00014 0.00010 0.00013 0.00014 0.00010 0.00013 0.00014 0.00010 0.00013 0.00004 0.00006 0.00005 0.00005 0.00007 0.00006 0.00003 0.00004 0.00003 0.00023 0.00015 0.00020 0.00025 0.00017 0.00022 0.00025 0.00017 0.00022 0.00020 0.00021 0.00019 0.00019 0.00019 0.00018 0.00019 0.00020 0.00018 -0.00054 -0.00059 -0.00044 -0.00048 -0.00055 -0.00060 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00010 0.00306 0.00283 0.00306 0.00347 0.00324 0.00348 0.00039 0.00037 0.00039 0.00050 0.00048 0.00051 3.53140 3.47383 3.51863 3.53361 3.47295 3.51758 2.59739 2.56092 2.59268 2.57012 2.57586 2.57066 2.92082 2.91964 2.09738 2.09799 2.92028 2.09773 2.09764 2.91944 2.09770 2.09663 2.92092 2.09797 2.09811 2.94013 2.09216 2.09118 2.92124 2.09799 2.09798 2.83959 2.08377 2.09385 2.91834 2.09619 2.09611 2.09088 2.08928 2.09095 2.90009 2.90007 2.02477 2.02134 1.99355 1.97609 1.90766 1.90688 1.90592 1.90845 1.85493 1.97617 1.90692 1.90853 1.90651 1.90756 1.85418 1.96445 1.90225 1.91110 1.91672 1.91228 1.85372 1.97727 1.90649 1.90837 1.90688 1.90665 1.85414 1.97952 1.91061 1.91951 1.88383 1.89767 1.86921 1.97778 1.90879 1.90779 1.90572 1.90582 1.85384 1.96473 1.93865 1.89508 1.89115 1.88177 1.89031 1.97115 1.90552 1.90453 1.91190 1.91260 1.85448 2.14459 2.05910 2.07949 1.93647 1.94732 1.93650 1.88157 1.87779 1.88141 2.19002 2.02845 2.06454 2.19174 2.02582 2.06555 1.90457 1.90207 1.88353 1.90326 1.96661 1.90287 1.90520 1.90173 1.87841 1.90274 1.96707 1.90769 0.01220 -3.12997 -0.02416 3.13774 0.00955 -3.13145 -0.02328 3.13141 0.01231 3.13321 0.01304 3.14127 -3.12750 -0.99847 1.02415 -0.99875 1.13028 -3.13028 1.02427 -3.12989 -1.10727 -3.14094 1.01141 -1.00948 1.01253 -1.11831 -3.13920 -1.01039 -3.14123 1.12106 -3.13992 1.01333 -1.00892 1.01401 -1.11593 -3.13817 -1.00785 -3.13778 1.12316 3.12904 1.02416 -1.02501 -1.03151 -3.13639 1.09763 0.99825 -1.10663 3.12739 -3.13342 1.01930 -1.00356 -1.00370 -3.13417 1.12616 1.01780 -1.11266 -3.13552 1.15143 -0.97287 -3.04967 -3.01181 1.14708 -0.92972 -0.98983 -3.11413 1.09226 -3.14128 -1.00977 1.01021 -1.00910 1.12241 -3.14080 1.01095 -3.14073 -1.12075 1.00248 -2.13967 -3.12967 0.01136 -1.08735 2.05369 -1.04149 -3.13993 1.04499 3.11377 1.01533 -1.08293 1.08568 -1.01276 -3.11103 1.17446 -3.00711 -0.88847 -1.94835 0.15326 2.27190 1.12037 -3.05883 -0.94322 -2.00912 0.09486 2.21048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.008463 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 21 22 22 22 23 23 23 18 20 18 21 20 21 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 40 41 42 23 22 1.8687 1.8383 1.862 1.8698 1.8378 1.8615 1.3745 1.3552 1.372 1.36 1.3631 1.3603 1.5456 1.545 1.1099 1.1102 1.5454 1.1101 1.11 1.5449 1.1101 1.1095 1.5457 1.1102 1.1103 1.5559 1.1071 1.1066 1.5459 1.1102 1.1102 1.5026 1.1027 1.108 1.5443 1.1093 1.1092 1.1064 1.1056 1.1065 1.5347 1.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 20 11 11 11 12 12 24 10 10 10 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 13 13 13 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 7 7 8 17 17 17 40 40 41 7 7 9 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 21 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 8 16 16 40 41 42 41 42 42 9 23 23 9 22 22 2 3 21 3 21 21 5 6 20 6 20 20 116.0106 115.8142 114.2227 113.2199 109.3008 109.2564 109.2024 109.3463 106.2797 113.2272 109.2585 109.3506 109.2346 109.2944 106.2367 112.5559 108.9903 109.4975 109.8202 109.5647 106.2111 113.2873 109.2342 109.3415 109.2565 109.2437 106.2349 113.4178 109.4697 109.9809 107.9335 108.7284 107.0986 113.3198 109.3652 109.3077 109.1899 109.1947 106.2175 112.5656 111.0735 108.5801 108.3559 107.8212 108.3103 112.9381 109.1785 109.1221 109.5434 109.5834 106.254 122.8768 117.9796 119.1436 110.9511 111.573 110.954 107.8058 107.5897 107.7971 125.4785 116.2199 118.2922 125.5772 116.071 118.3477 109.1234 108.9816 107.9201 109.0492 112.6786 109.0238 109.1593 108.9618 107.6454 109.0195 112.7061 109.2813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 20 20 18 18 21 21 18 18 21 21 20 20 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 36 36 37 37 15 15 15 38 38 38 39 39 39 7 7 7 9 9 9 8 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 18 18 20 20 18 18 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 8 16 9 23 7 16 9 22 7 23 8 22 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 7 8 7 8 7 8 40 41 42 40 41 42 40 41 42 4 5 6 4 5 6 1 2 3 1 2 0.697 -179.3333 -1.3695 179.7683 0.5353 -179.434 -1.3182 179.4253 0.6935 179.5342 0.7429 179.9841 -179.1853 -57.2011 58.6869 -57.2168 64.7674 -179.3446 58.6936 -179.3222 -63.4342 -179.9618 57.9498 -57.8391 58.0147 -64.0738 -179.8626 -57.8909 -179.9793 64.2318 -179.9081 58.0562 -57.8109 58.0943 -63.9414 -179.8085 -57.7489 -179.7845 64.3483 179.2724 58.674 -58.7364 -59.1096 -179.708 62.8816 57.1878 -63.4106 179.179 -179.5341 58.3983 -57.5023 -57.5109 -179.5785 64.5209 58.3141 -63.7534 -179.654 65.9587 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.88789999999983 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AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020294 0.000000 3.036874 3.013390 0.000000 7.416149 6.176425 6.834741 0.000000 6.225279 4.616645 6.529258 3.021446 0.000000 6.944548 6.558602 7.616183 3.037012 3.012094 0.000000 5.133505 5.254978 5.146651 3.203001 4.064547 3.071421 0.000000 3.176613 4.070810 3.093652 5.125711 5.258057 5.160346 2.412217 0.000000 3.741230 2.935180 3.849210 3.708732 2.940000 3.879692 2.416361 2.419306 0.000000 6.772719 8.632629 8.197466 7.634751 7.924787 5.723803 4.861077 5.289523 6.447814 0.000000 6.777880 8.920721 8.689737 8.711655 8.526426 6.531623 5.915606 6.014171 7.083147 1.545632 0.000000 5.530214 7.353141 6.694267 6.764973 7.112218 5.310281 3.719328 3.797537 5.229978 1.545010 2.580511 0.000000 8.235450 10.321729 10.223324 9.740721 9.556376 7.326966 7.166190 7.506185 8.420821 2.580905 1.545353 3.963067 0.000000 6.111979 7.476770 6.587496 5.907469 6.888814 4.996960 3.032231 3.607558 5.054854 2.570005 3.956297 1.544902 5.150855 0.000000 8.636445 10.876805 10.932860 10.917197 10.389001 8.383254 8.331081 8.439328 9.284751 3.964466 2.581844 5.162323 1.545687 6.500036 0.000000 5.376812 6.502912 5.262385 5.389542 6.487614 5.216572 2.466775 2.479589 4.254654 3.967758 5.172325 2.591926 6.514614 1.555878 7.754129 0.000000 10.154120 12.322698 12.457307 12.030954 11.536369 9.373629 9.611972 9.901778 10.655556 5.163642 3.965474 6.509340 2.582745 7.733546 1.545854 9.082589 0.000000 4.408629 5.119611 4.351054 4.425148 5.117897 4.343056 1.374450 1.371999 2.752067 4.555687 5.558689 3.142554 6.956223 2.544215 8.075795 1.502648 9.452957 0.000000 10.785907 13.040475 13.289996 13.250227 12.498168 10.536755 10.815235 10.927801 11.633029 6.504961 5.157759 7.738197 3.961101 9.060214 2.575934 10.330022 1.544324 10.616181 0.000000 4.792006 4.292559 4.879969 2.755155 2.812483 2.776192 1.355202 2.714360 1.363071 5.798893 6.641685 4.703353 7.882638 4.288313 8.905979 3.691260 10.194965 2.315033 11.297401 0.000000 2.758997 2.812441 2.772174 4.761126 4.293513 4.905733 2.711257 1.360033 1.360349 6.162271 6.746825 4.778550 8.199139 4.700840 9.025941 3.701808 10.478382 2.314552 11.424475 2.286931 0.000000 1.868722 1.838279 1.861978 6.029226 5.127769 6.248143 4.245667 2.457516 2.487612 7.244087 7.607683 5.857134 9.089467 5.980214 9.732325 4.936362 11.228660 3.709137 12.026501 3.706824 1.534646 0.000000 6.076999 5.122665 6.207285 1.869780 1.837801 1.861548 2.455507 4.248811 2.489194 6.567058 7.412904 5.729921 8.468167 5.267007 9.499183 4.920915 10.656461 3.710915 11.773305 1.534660 3.705791 4.976795 0.000000 7.219624 8.761899 8.598191 7.116740 7.453126 4.990353 4.667060 5.578929 6.366985 1.109889 2.180564 2.178743 2.804137 2.795211 4.249158 4.253624 5.274291 4.683089 6.679581 5.551380 6.316243 7.522518 6.077844 0.000000 7.598247 9.514637 8.814296 8.255426 8.835542 6.529706 5.518420 5.936319 7.294797 1.110210 2.180227 2.180847 2.815135 2.796620 4.255225 4.247969 5.289046 5.133803 6.690374 6.590557 6.942584 8.035355 7.369593 1.776305 0.000000 6.128459 8.189189 8.274350 8.344361 7.812338 6.035063 5.633638 5.694011 6.486333 2.180153 1.110073 2.803063 2.179598 4.243068 2.811126 5.290422 4.250949 5.369928 5.273717 6.153867 6.229656 7.019399 6.882132 2.540012 3.095505 0.000000 6.590905 9.007699 8.518294 9.341824 9.149904 7.363155 6.367267 6.061568 7.413363 2.181310 1.110025 2.816129 2.180337 4.251821 2.809344 5.297827 4.254982 5.780744 5.275625 7.116766 6.880653 7.585256 8.054119 3.096427 2.531805 1.775805 0.000000 4.729080 6.459235 6.164394 6.287466 6.240022 4.681585 3.261274 3.286995 4.398873 2.176109 2.804515 1.110053 4.241731 2.186755 5.272536 2.836869 6.676846 2.812087 7.806570 3.992569 4.031603 5.086495 5.026455 2.529235 3.093416 2.568909 3.139535 0.000000 5.278321 7.437751 6.449511 7.545632 7.832881 6.293755 4.385708 3.849788 5.649388 2.182266 2.811412 1.109487 4.258027 2.183039 5.286026 2.817602 6.698019 3.500582 7.824835 5.335657 4.944116 5.806355 6.523265 3.095953 2.539913 3.123893 2.590907 1.775061 0.000000 8.595607 10.417873 10.537465 9.332323 9.157926 6.761154 7.028319 7.704217 8.348379 2.809697 2.179685 4.246585 1.110197 5.264239 2.180268 6.688024 2.807983 7.033027 4.248206 7.692862 8.305229 9.301881 8.085215 2.575335 3.143164 2.532943 3.095393 4.426212 4.787633 0.000000 8.934964 11.075841 10.732828 10.233334 10.323466 7.968533 7.629124 7.981458 9.089028 2.809491 2.181128 4.255606 1.110267 5.270395 2.180153 6.693865 2.814095 7.352194 4.252072 8.483547 8.806147 9.738854 9.103776 3.123150 2.586921 3.095931 2.538219 4.781317 4.459498 1.776077 0.000000 7.007927 8.473973 7.332639 6.693173 7.920233 5.907619 4.002412 4.496722 6.095473 2.803494 4.245756 2.180052 5.275448 1.107125 6.683056 2.169625 7.820923 3.471517 9.196186 5.309609 5.680134 6.910711 6.240846 3.127478 2.572468 4.778619 4.440427 3.099300 2.535529 5.454783 5.159310 0.000000 6.599416 7.619219 7.071827 5.216028 6.337252 4.138223 2.705579 4.013623 4.945717 2.811734 4.254925 2.186243 5.277844 1.106605 6.687917 2.179672 7.819085 2.759958 9.196856 3.942457 4.894655 6.308123 4.639600 2.580278 3.133717 4.447572 4.794451 2.543494 3.100618 5.155537 5.455979 1.780653 0.000000 8.500382 10.958038 10.805630 11.432513 10.914619 9.052314 8.664041 8.480780 9.547470 4.256169 2.815705 5.289186 2.181685 6.687968 1.110208 7.843378 2.179558 8.236731 2.801339 9.273104 9.134895 9.724035 10.014689 4.787194 4.446509 3.142433 2.586522 5.465007 5.177383 3.096644 2.534169 6.810733 7.047238 0.000000 8.130938 10.281715 10.600639 10.627974 9.812507 8.005390 8.132831 8.210762 8.836216 4.251510 2.807788 5.274741 2.180936 6.677277 1.110205 7.831169 2.179618 7.944958 2.802074 8.547967 8.643065 9.275371 9.092247 4.446151 4.788517 2.579821 3.126892 5.148687 5.454359 2.538682 3.096064 7.032489 6.812539 1.775834 0.000000 5.086579 6.560582 4.911757 6.319023 7.240793 6.198326 3.366420 2.522668 4.726271 4.273024 5.303995 2.830678 6.713798 2.206903 7.850047 1.102679 9.233881 2.125430 10.408197 4.440360 3.876436 4.838957 5.800128 4.801526 4.467940 5.471978 5.196305 3.154133 2.605422 7.057574 6.846663 2.556502 3.104553 7.782766 7.960935 0.000000 6.245452 7.036682 5.666957 5.157526 6.752291 5.467040 2.752730 3.165996 4.710389 4.744145 6.075644 3.527489 7.324202 2.178769 8.644437 1.108009 9.906611 2.122438 11.213917 4.013552 4.289442 5.555155 5.086535 4.909576 4.869983 6.264364 6.243349 3.856386 3.796866 7.428840 7.410433 2.439551 2.512772 8.767344 8.776497 1.791999 0.000000 10.731169 12.961820 12.880675 12.431541 12.177844 9.880749 9.961365 10.267779 11.191065 5.281111 4.253672 6.691899 2.809207 7.813725 2.178700 9.212651 1.109253 9.748411 2.182081 10.665741 10.960612 11.761855 11.166700 5.448757 5.170924 4.785592 4.450606 7.032221 6.829375 3.127340 2.584011 7.743283 7.939535 2.533903 3.093671 9.332361 9.970956 0.000000 10.440177 12.394825 12.708482 11.696173 11.200909 8.931894 9.502856 10.045396 10.590537 5.277072 4.247891 6.680047 2.808325 7.804305 2.177939 9.201871 1.109213 9.502827 2.182567 10.041611 10.553762 11.393121 10.347650 5.151778 5.467505 4.436003 4.784017 6.788906 7.040978 2.576447 3.136682 7.938746 7.731941 3.093079 2.532613 9.480877 9.978707 1.774700 0.000000 10.425742 12.586943 13.058690 13.046768 12.056611 10.270228 10.700463 10.792356 11.316386 6.719541 5.312428 7.851846 4.282525 9.224862 2.841225 10.426201 2.197984 10.555865 1.106448 11.054346 11.164104 11.699816 11.481880 6.839991 7.074926 5.193875 5.490162 7.762644 7.978624 4.471910 4.815118 9.488371 9.322926 3.161576 2.614111 10.531134 11.353309 3.108177 2.548936 0.000000 11.871326 14.077494 14.360441 14.060089 13.347991 11.292684 11.719707 11.943039 12.605534 7.360573 6.098481 8.669358 4.781559 9.929889 3.539857 11.254432 2.205190 11.573597 1.105600 12.215096 12.443200 13.083737 12.618348 7.456621 7.471780 6.262575 6.267273 8.775144 8.797541 4.936106 4.942640 10.015318 10.012190 3.818637 3.818344 11.367858 12.099545 2.531354 2.530948 1.787379 0.000000 10.720845 13.150733 13.229055 13.714498 12.975636 11.110801 11.113015 11.002272 11.884945 6.723380 5.318084 7.862943 4.283626 9.233578 2.842942 10.436688 2.198048 10.779902 1.106483 11.628661 11.553244 12.063050 12.230421 7.068125 6.847305 5.498528 5.201725 7.978738 7.792536 4.812557 4.472750 9.324959 9.497362 2.615216 3.165331 10.397886 11.347211 2.547311 3.108539 1.785630 1.787307 0.000000 0.1611720 0.0733643 0.0610756 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= 288 288 288 288 288 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 94929 LenC2= 14428 LenP2D= 40993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.46D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 289 289 289 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -3467.48863029298 -3465.57080807511 1.917822217870 -3467.82456919751 -2.253761122402 -3467.86420234648 -0.039633148969 -3467.96380144077 -0.099599094289 -3467.96968764497 -0.005886204197 -3467.97070045299 -0.001012808019 -3467.97122855999 -0.000528107002 -3467.97130434744 -0.000075787446 -3467.97131705432 -0.000012706885 -3467.97177474637 -0.000457692052 -3467.97177683270 -0.000002086327 -3467.97177564063 0.000001192068 -3467.97177838429 -0.000002743664 -3467.97177845387 -0.000000069575 -3467.97177845663 -0.000000002758 -3467.97177845678 -0.000000000155 -3467.97177845670 0.000000000081 -3467.97177846 18 3.458307888002e+03 -1.399132290497e+04 4.171252651156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. -8.31100873e-01 -6.03324026e-01 -7.41509308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 17 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028519822 -0.002511757 0.003419795 0.016414070 0.000423130 0.018023638 0.006206405 0.004714194 -0.027316779 0.014448150 -0.011553718 -0.021573680 0.005049743 0.021454827 0.010734568 -0.019727027 -0.018300613 0.009567221 0.007850413 -0.007765635 0.008368768 -0.001313100 0.015259519 0.000123120 0.004396237 0.004133939 0.005162682 0.004449398 0.001611703 -0.002572564 0.000621953 -0.009509487 -0.001378465 -0.003419759 -0.002658931 0.001178428 -0.000152538 0.009832863 0.000499124 -0.005541885 0.003680305 0.006386285 -0.003811465 -0.003974343 0.001129931 0.010386052 -0.000436981 -0.007624966 0.001916274 -0.001343609 -0.000343100 -0.028656857 -0.030113018 -0.039937117 -0.002528003 0.001104333 0.000738489 0.009116951 -0.002509239 0.010248010 0.000939374 0.012942591 0.005095597 -0.000352488 0.021547858 0.003637126 0.014876016 -0.007563061 0.014349012 0.000477149 -0.006023163 0.005823429 -0.004488105 -0.004856669 -0.005342182 0.003298480 0.004711995 0.005497789 -0.001255286 0.005869753 -0.005091383 0.004113545 0.005902279 0.004129237 0.000236416 0.005959369 -0.004811543 0.001310194 -0.005960475 0.005178040 -0.003517096 -0.004644145 -0.005576016 -0.001419105 -0.003925048 -0.005332429 0.001487251 -0.005447060 0.004775094 -0.000537544 0.006182227 -0.005454577 0.003780720 0.004516824 0.005741118 -0.002425443 0.005928767 -0.002013546 0.004272557 -0.004571437 0.001535298 -0.003051632 -0.004947303 -0.006089852 0.001637960 -0.007070344 0.004317897 0.002490636 0.004221952 0.005888724 -0.007183059 -0.000627815 0.002920567 -0.001875730 0.006315422 -0.004010786 0.039937117 0.009480350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3467.99446465411 -3467.99449172706 -0.000027072950 -3467.99451289147 -0.000021164405 -3467.99451507171 -0.000002180240 -3467.99451443525 0.000000636460 -3467.99451542106 -0.000000985813 -3467.99451548913 -0.000000068070 -3467.99451549004 -0.000000000909 -3467.99451549032 -0.000000000282 -3467.99451549027 0.000000000046 -3467.99451549 10 3.456779853858e+03 -1.387025868932e+04 4.111788234158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.735315 -100.735288 -100.735286 -100.734556 -100.734523 -100.734386 -14.067346 -14.060762 -14.060576 -10.098703 -10.097994 -10.048001 -10.047672 -10.030723 -9.927365 -9.911088 -9.899646 -9.893782 -9.889958 -9.887622 -9.887542 -9.885816 -9.878822 -9.213992 -9.213854 -9.213791 -9.213200 -9.213066 -9.212940 -7.041040 -7.040757 -7.040630 -7.040249 -7.039916 -7.039852 -7.025609 -7.025598 -7.025530 -7.025168 -7.025105 -7.025040 -7.024814 -7.024811 -7.024683 -7.024417 -7.024253 -7.024190 -1.003771 -0.902662 -0.892408 -0.863920 -0.854221 -0.776987 -0.775786 -0.775419 -0.774634 -0.749621 -0.727210 -0.705397 -0.697571 -0.679307 -0.656636 -0.623551 -0.591887 -0.568402 -0.562791 -0.556670 -0.529608 -0.517260 -0.510379 -0.490315 -0.475183 -0.457285 -0.448175 -0.443206 -0.432987 -0.429188 -0.426207 -0.419605 -0.405666 -0.399665 -0.387018 -0.374943 -0.367606 -0.362659 -0.356921 -0.348962 -0.341788 -0.333026 -0.332326 -0.315898 -0.315260 -0.313865 -0.311864 -0.310117 -0.308704 -0.304771 -0.303850 -0.300603 -0.294595 -0.291651 -0.290747 -0.289531 -0.287151 -0.285385 -0.279522 -0.279309 -0.276009 -0.275052 -0.272914 -0.261729 -0.255657 -0.250376 -0.150506 -0.130331 -0.102421 -0.099779 -0.063341 -0.057864 -0.051411 -0.022486 0.029805 0.073108 0.077942 0.086885 0.090375 0.094027 0.102308 0.109748 0.113910 0.123411 0.126802 0.127811 0.141239 0.141806 0.148439 0.154770 0.159900 0.162333 0.165929 0.170139 0.175691 0.178648 0.182318 0.184251 0.187038 0.193752 0.198860 0.209284 0.212094 0.214594 0.225125 0.236029 0.240357 0.242308 0.250592 0.255627 0.267439 0.268281 0.277671 0.279524 0.282281 0.290291 0.299627 0.302908 0.304072 0.306357 0.308299 0.314531 0.320705 0.325793 0.334776 0.337197 0.345615 0.356636 0.360237 0.365796 0.374684 0.380485 0.384479 0.388167 0.406922 0.415575 0.417313 0.425295 0.426344 0.443771 0.447600 0.456507 0.474087 0.486454 0.493676 0.496537 0.500395 0.501418 0.512486 0.518021 0.532595 0.539474 0.545916 0.548606 0.554387 0.561658 0.564993 0.579022 0.592305 0.608634 0.615164 0.623134 0.647315 0.653193 0.672678 0.677082 0.678710 0.680410 0.701227 0.704589 0.713807 0.723617 0.730516 0.736371 0.744006 0.761318 0.770830 0.785962 0.800843 0.812709 0.826772 0.842435 0.862101 0.881428 0.904480 0.910447 0.923526 0.938286 0.942996 0.955715 0.973365 0.975818 0.979822 0.987797 0.998609 1.010073 1.016961 1.034882 1.046703 1.051374 1.064097 1.084556 1.092658 1.105664 1.113871 1.118796 1.133090 1.154501 1.164294 1.175467 1.178739 1.179936 1.192358 1.238781 1.267869 1.301776 1.325473 1.339096 1.417704 1.442820 1.450740 1.535881 5.839784 5.840333 5.841068 5.843286 5.863674 5.865266 5.870611 5.875058 5.876201 5.879769 5.882469 5.884344 5.887625 5.888457 5.891379 5.892054 5.898156 5.900902 8.571936 8.648604 8.668995 8.687370 8.724536 8.738634 22.366236 22.391599 22.416534 22.492767 22.493256 22.511167 22.552997 22.586598 22.613140 22.637190 22.653155 22.667919 22.681460 22.688477 31.426148 31.502632 31.507454 217.445703 217.535960 217.547499 217.564385 217.610924 217.626135 137.016854 137.016926 137.016933 137.016933 137.016854 137.016927 22.044097 22.043805 22.043910 15.960896 15.960900 15.954875 15.954915 15.955186 15.955505 15.958008 15.957938 15.958038 15.958116 15.958917 15.958197 15.958270 15.957727 21.398370 21.398451 21.398539 21.398371 21.398524 21.398470 20.477850 20.478231 20.478423 20.477852 20.478395 20.478248 20.498159 20.498119 20.498200 20.498699 20.498783 20.498946 20.498178 20.498169 20.498130 20.498728 20.498936 20.498798 1.794630 2.016831 2.062609 2.314104 2.366944 3.078395 3.132453 3.147742 3.148226 1.484604 1.383779 1.469813 2.145032 1.691050 1.685764 1.642314 1.769915 2.402677 1.694803 1.697640 1.449066 1.240756 1.218530 1.782714 1.437068 1.760720 1.984353 1.453977 1.674673 1.438559 2.123146 1.173810 1.271135 1.147065 1.118333 1.097185 1.180229 1.155074 1.903149 1.661889 1.177949 1.258193 1.394280 2.020889 2.303946 1.964120 1.590523 1.682053 2.158363 2.307755 1.437631 2.346474 2.060313 1.238977 1.348342 2.498303 2.478285 2.500719 1.169417 1.055862 2.633953 2.638655 1.014144 1.519207 2.082569 2.225953 2.050906 2.035343 3.051334 3.020755 2.456479 2.713219 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1.15980 0.83016 0.89948 0.73476 0.93421 0.95708 1.02726 0.26659 -0.03450 0.16511 1.17430 0.81421 0.72332 0.62267 0.86696 0.87970 0.90631 0.07063 0.14087 0.17203 1.17431 0.81421 0.72343 0.62032 0.86987 0.87684 0.90510 0.07994 0.14116 0.17800 1.17430 0.81422 0.72354 0.62258 0.87024 0.87830 0.90714 0.07943 0.13038 0.17931 1.17431 0.81422 0.72392 0.61805 0.86884 0.87811 0.90449 0.07741 0.14070 0.17242 1.17430 0.81422 0.72421 0.63839 0.84538 0.88826 0.91880 0.07289 0.14708 0.16993 1.17432 0.81424 0.72485 0.61221 0.86921 0.87637 0.90383 0.06980 0.13845 0.16996 1.17423 0.81413 0.72423 0.68078 0.87763 0.93035 0.88284 0.11295 0.15787 0.15138 1.17431 0.81428 0.72450 0.60719 0.86522 0.87887 0.90467 0.08325 0.13436 0.17001 1.17455 0.81394 0.79363 0.34688 0.78313 0.85635 0.86490 0.11653 0.12708 0.06372 1.17426 0.81436 0.72495 0.68439 0.89681 0.89175 0.91014 0.19326 0.18491 0.22098 1.17442 0.81411 0.78116 0.27673 0.80041 0.87195 0.86596 0.16380 0.09752 -0.09007 1.17443 0.81410 0.78119 0.27980 0.80081 0.88789 0.84795 0.18142 -0.22390 0.22106 1.17478 0.81364 0.69326 1.18067 0.76616 0.86700 0.76542 0.17446 0.17190 0.18351 1.17479 0.81364 0.69339 1.18313 0.76886 0.80039 0.82901 0.17560 0.18551 0.16945 0.51336 0.29067 0.51341 0.29507 0.51355 0.29309 0.51368 0.29268 0.51490 0.28320 0.51315 0.28726 0.51359 0.29580 0.51365 0.29658 0.51382 0.26851 0.51121 0.25436 0.51355 0.29810 0.51350 0.29779 0.50937 0.24534 0.50552 0.25570 0.51420 0.29106 0.51418 0.29047 0.51092 0.27888 0.51137 0.27294 0.51094 0.27934 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 Cl Cl Cl Cl Cl Cl N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.113146 0.155249 0.121672 0.112063 0.156600 0.120156 0.057316 0.066121 0.060052 -0.371012 -0.383179 -0.379430 -0.372455 -0.393482 -0.353231 -0.506397 -0.356653 0.059283 -0.695801 0.244029 0.235252 -0.790796 -0.793773 0.195971 0.191514 0.193352 0.193636 0.201895 0.199589 0.190609 0.189770 0.217675 0.234428 0.188347 0.188712 0.245288 0.238782 0.194736 0.195349 0.210198 0.215693 0.209727 0.00000 -8.62516577e-01 -5.72010059e-01 -7.28945670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1923 -1.4539 -1.8528 3.2176 -183.1628 -187.8695 -177.6809 -1.1473 -2.2953 6.5677 -0.2584 -4.9651 5.2235 -1.1473 -2.2953 6.5677 -301.5783 -112.9547 -90.0537 -116.6750 -44.4308 -44.7412 -102.2560 -42.4998 -25.7706 14.9377 -16320.3347 -4947.4751 -3004.8997 -838.4222 105.8074 -920.8104 643.7805 68.8066 650.1444 -3556.5039 -3184.6691 -1313.6879 226.2047 32.4488 -259.4588 0 -3467.9945155 6.916E-9 6.026E-6 -0.1921099,-3.691426,3.8835359,-0.8529689,-1.7064946,4.88295 C01 [X(C14H19Cl6N3)] -0.8625166 -0.5720101 -0.7289457 @ 0.000003577 -0.000000472 0.000010387 0.000002127 -0.000008129 0.000006741 0.000002822 0.000003605 0.000005165 0.000002692 -0.000014686 -0.000014173 0.000000699 -0.000019106 -0.000002402 -0.000001536 -0.000013009 -0.000009600 0.000006180 -0.000012759 0.000011455 -0.000005231 0.000001959 0.000006710 -0.000000537 0.000000389 -0.000004974 0.000000810 0.000002597 -0.000003748 -0.000004296 -0.000000370 0.000003203 -0.000003333 -0.000000460 -0.000001258 0.000001863 0.000006460 -0.000002082 0.000005747 0.000011817 -0.000013629 0.000000891 0.000000224 0.000003562 -0.000013997 -0.000000820 0.000010118 -0.000001228 0.000001299 0.000001511 -0.000000584 0.000011306 -0.000021285 0.000002221 -0.000003121 0.000006773 -0.000003315 0.000001026 -0.000008032 0.000009256 -0.000011010 0.000002519 0.000001663 0.000001195 0.000014837 -0.000005477 -0.000003416 0.000000029 -0.000000702 0.000001587 -0.000005983 -0.000001897 0.000006717 -0.000004473 0.000001135 -0.000000801 0.000002362 0.000001049 0.000006175 0.000003224 0.000000822 0.000002295 -0.000000516 -0.000000598 0.000008342 0.000001310 -0.000000741 -0.000001881 -0.000002644 -0.000001923 0.000003437 -0.000002619 -0.000003545 0.000005657 -0.000004588 -0.000003254 -0.000000323 -0.000006244 0.000000494 0.000004114 0.000006137 0.000001535 -0.000002293 0.000004251 -0.000000119 0.000009674 -0.000002225 0.000000224 0.000005782 -0.000007244 0.000000133 0.000001426 0.000000128 0.000001067 -0.000001968 -0.000000635 0.000001635 -0.000003943 0.000007178 0.000001147 -0.000000924 0.000003745 0.000002524 0.000002410 0.000007007 422.88789999999983 AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000032441 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H19Cl6N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.88789999999983 0 1 AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7960.inp" -scrdir="/scratch/" chk=000032441-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 000032441 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 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000268 0.000078 0.126449 0.025912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2833.6961036545 316 700 316 113 113 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 42 42 42 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 0 422.88789999999983 AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020295 0.000000 3.036874 3.013390 0.000000 7.416149 6.176425 6.834741 0.000000 6.225279 4.616646 6.529258 3.021446 0.000000 6.944547 6.558602 7.616182 3.037012 3.012094 0.000000 5.133505 5.254979 5.146651 3.203000 4.064546 3.071420 0.000000 3.176612 4.070811 3.093652 5.125711 5.258057 5.160345 2.412217 0.000000 3.741230 2.935180 3.849209 3.708732 2.940001 3.879692 2.416361 2.419305 0.000000 6.772718 8.632629 8.197466 7.634750 7.924787 5.723802 4.861077 5.289523 6.447814 0.000000 6.777880 8.920721 8.689736 8.711654 8.526426 6.531622 5.915606 6.014171 7.083148 1.545632 0.000000 5.530213 7.353142 6.694267 6.764973 7.112219 5.310281 3.719329 3.797537 5.229978 1.545010 2.580511 0.000000 8.235450 10.321729 10.223324 9.740721 9.556377 7.326966 7.166191 7.506185 8.420822 2.580906 1.545353 3.963066 0.000000 6.111979 7.476771 6.587496 5.907468 6.888814 4.996960 3.032232 3.607558 5.054854 2.570005 3.956297 1.544903 5.150855 0.000000 8.636445 10.876806 10.932860 10.917197 10.389001 8.383254 8.331082 8.439328 9.284752 3.964467 2.581844 5.162323 1.545687 6.500036 0.000000 5.376811 6.502912 5.262384 5.389542 6.487614 5.216571 2.466775 2.479589 4.254654 3.967758 5.172325 2.591926 6.514614 1.555878 7.754130 0.000000 10.154119 12.322698 12.457307 12.030953 11.536369 9.373629 9.611972 9.901778 10.655556 5.163642 3.965474 6.509339 2.582745 7.733546 1.545854 9.082589 0.000000 4.408628 5.119611 4.351053 4.425148 5.117897 4.343056 1.374451 1.371998 2.752067 4.555688 5.558689 3.142555 6.956224 2.544216 8.075796 1.502648 9.452957 0.000000 10.785907 13.040475 13.289995 13.250227 12.498168 10.536755 10.815235 10.927801 11.633029 6.504962 5.157759 7.738197 3.961101 9.060215 2.575934 10.330022 1.544324 10.616182 0.000000 4.792006 4.292560 4.879969 2.755155 2.812483 2.776191 1.355202 2.714360 1.363072 5.798894 6.641685 4.703353 7.882638 4.288313 8.905979 3.691261 10.194966 2.315034 11.297401 0.000000 2.758997 2.812442 2.772174 4.761126 4.293513 4.905732 2.711257 1.360033 1.360349 6.162270 6.746824 4.778550 8.199138 4.700840 9.025941 3.701807 10.478381 2.314552 11.424475 2.286931 0.000000 1.868722 1.838279 1.861977 6.029225 5.127769 6.248143 4.245667 2.457516 2.487611 7.244087 7.607683 5.857134 9.089467 5.980214 9.732325 4.936361 11.228660 3.709137 12.026501 3.706824 1.534646 0.000000 6.076999 5.122664 6.207284 1.869780 1.837801 1.861548 2.455506 4.248810 2.489194 6.567058 7.412903 5.729922 8.468168 5.267007 9.499183 4.920915 10.656461 3.710915 11.773305 1.534659 3.705790 4.976794 0.000000 7.219625 8.761900 8.598192 7.116740 7.453126 4.990353 4.667061 5.578930 6.366986 1.109890 2.180564 2.178743 2.804137 2.795212 4.249158 4.253625 5.274290 4.683091 6.679580 5.551380 6.316243 7.522518 6.077845 0.000000 7.598247 9.514637 8.814296 8.255425 8.835542 6.529706 5.518420 5.936319 7.294797 1.110210 2.180227 2.180847 2.815136 2.796620 4.255226 4.247968 5.289046 5.133804 6.690374 6.590557 6.942584 8.035355 7.369592 1.776305 0.000000 6.128459 8.189189 8.274350 8.344360 7.812338 6.035063 5.633639 5.694011 6.486333 2.180153 1.110073 2.803062 2.179598 4.243069 2.811127 5.290423 4.250949 5.369928 5.273717 6.153868 6.229656 7.019399 6.882132 2.540012 3.095505 0.000000 6.590905 9.007700 8.518294 9.341824 9.149905 7.363155 6.367268 6.061568 7.413364 2.181311 1.110026 2.816129 2.180336 4.251822 2.809344 5.297827 4.254981 5.780745 5.275624 7.116767 6.880654 7.585257 8.054120 3.096428 2.531805 1.775806 0.000000 4.729080 6.459235 6.164394 6.287466 6.240023 4.681586 3.261275 3.286995 4.398874 2.176109 2.804514 1.110053 4.241731 2.186756 5.272536 2.836869 6.676846 2.812088 7.806569 3.992570 4.031602 5.086495 5.026456 2.529236 3.093416 2.568909 3.139536 0.000000 5.278321 7.437752 6.449512 7.545631 7.832881 6.293755 4.385708 3.849788 5.649389 2.182265 2.811412 1.109487 4.258026 2.183039 5.286026 2.817601 6.698019 3.500583 7.824835 5.335658 4.944116 5.806356 6.523266 3.095953 2.539913 3.123893 2.590907 1.775061 0.000000 8.595607 10.417873 10.537465 9.332323 9.157926 6.761153 7.028318 7.704217 8.348380 2.809697 2.179685 4.246585 1.110198 5.264239 2.180268 6.688024 2.807983 7.033028 4.248206 7.692861 8.305229 9.301881 8.085214 2.575334 3.143164 2.532943 3.095393 4.426212 4.787632 0.000000 8.934964 11.075840 10.732827 10.233333 10.323466 7.968532 7.629124 7.981458 9.089028 2.809491 2.181128 4.255605 1.110267 5.270395 2.180153 6.693864 2.814095 7.352194 4.252072 8.483547 8.806146 9.738853 9.103776 3.123149 2.586920 3.095931 2.538218 4.781316 4.459497 1.776078 0.000000 7.007927 8.473974 7.332639 6.693173 7.920233 5.907618 4.002412 4.496722 6.095473 2.803493 4.245756 2.180053 5.275449 1.107124 6.683056 2.169625 7.820923 3.471517 9.196186 5.309610 5.680133 6.910711 6.240846 3.127478 2.572467 4.778619 4.440427 3.099300 2.535529 5.454783 5.159310 0.000000 6.599416 7.619220 7.071827 5.216028 6.337253 4.138223 2.705579 4.013623 4.945717 2.811733 4.254925 2.186243 5.277844 1.106604 6.687917 2.179673 7.819085 2.759959 9.196855 3.942457 4.894654 6.308123 4.639601 2.580279 3.133716 4.447571 4.794451 2.543494 3.100618 5.155537 5.455978 1.780653 0.000000 8.500381 10.958038 10.805630 11.432513 10.914619 9.052314 8.664041 8.480779 9.547470 4.256169 2.815705 5.289186 2.181684 6.687968 1.110208 7.843378 2.179558 8.236731 2.801339 9.273104 9.134895 9.724035 10.014689 4.787193 4.446509 3.142433 2.586521 5.465006 5.177383 3.096644 2.534169 6.810733 7.047238 0.000000 8.130937 10.281715 10.600638 10.627973 9.812507 8.005390 8.132831 8.210761 8.836216 4.251510 2.807788 5.274741 2.180936 6.677277 1.110206 7.831169 2.179619 7.944958 2.802074 8.547967 8.643065 9.275371 9.092247 4.446151 4.788517 2.579821 3.126892 5.148687 5.454359 2.538682 3.096064 7.032489 6.812539 1.775834 0.000000 5.086578 6.560582 4.911757 6.319023 7.240794 6.198326 3.366421 2.522668 4.726272 4.273024 5.303996 2.830679 6.713799 2.206904 7.850048 1.102679 9.233881 2.125430 10.408197 4.440360 3.876436 4.838957 5.800128 4.801527 4.467940 5.471978 5.196306 3.154134 2.605423 7.057574 6.846663 2.556503 3.104553 7.782766 7.960936 0.000000 6.245451 7.036683 5.666956 5.157526 6.752291 5.467040 2.752730 3.165995 4.710389 4.744145 6.075643 3.527488 7.324202 2.178768 8.644437 1.108009 9.906610 2.122438 11.213917 4.013552 4.289442 5.555155 5.086535 4.909576 4.869983 6.264364 6.243349 3.856386 3.796865 7.428840 7.410432 2.439551 2.512772 8.767344 8.776497 1.791999 0.000000 10.731169 12.961820 12.880675 12.431540 12.177844 9.880749 9.961365 10.267779 11.191065 5.281111 4.253671 6.691899 2.809206 7.813725 2.178699 9.212651 1.109252 9.748411 2.182081 10.665741 10.960611 11.761855 11.166700 5.448756 5.170925 4.785592 4.450605 7.032221 6.829374 3.127340 2.584011 7.743283 7.939534 2.533903 3.093670 9.332361 9.970956 0.000000 10.440176 12.394824 12.708482 11.696173 11.200909 8.931894 9.502855 10.045395 10.590537 5.277072 4.247890 6.680047 2.808324 7.804305 2.177939 9.201871 1.109213 9.502827 2.182567 10.041611 10.553762 11.393120 10.347650 5.151777 5.467505 4.436003 4.784016 6.788905 7.040978 2.576447 3.136682 7.938745 7.731940 3.093079 2.532612 9.480877 9.978707 1.774700 0.000000 10.425742 12.586944 13.058690 13.046768 12.056612 10.270228 10.700464 10.792357 11.316386 6.719542 5.312429 7.851846 4.282525 9.224863 2.841226 10.426202 2.197985 10.555866 1.106448 11.054347 11.164104 11.699817 11.481880 6.839992 7.074927 5.193876 5.490163 7.762644 7.978624 4.471911 4.815119 9.488372 9.322926 3.161576 2.614112 10.531135 11.353309 3.108178 2.548937 0.000000 11.871326 14.077495 14.360441 14.060089 13.347992 11.292684 11.719708 11.943039 12.605535 7.360573 6.098482 8.669358 4.781559 9.929890 3.539857 11.254433 2.205191 11.573598 1.105601 12.215097 12.443201 13.083738 12.618348 7.456621 7.471780 6.262576 6.267273 8.775144 8.797542 4.936107 4.942641 10.015318 10.012190 3.818638 3.818345 11.367859 12.099546 2.531355 2.530948 1.787379 0.000000 10.720845 13.150733 13.229055 13.714498 12.975637 11.110801 11.113016 11.002272 11.884946 6.723381 5.318085 7.862943 4.283626 9.233579 2.842942 10.436688 2.198049 10.779902 1.106483 11.628662 11.553244 12.063051 12.230421 7.068125 6.847306 5.498528 5.201725 7.978738 7.792536 4.812557 4.472751 9.324960 9.497362 2.615216 3.165331 10.397887 11.347211 2.547311 3.108539 1.785630 1.787308 0.000000 C14H19Cl6N3 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 0 422.88789999999983 AuxInfo=1/0/N:19,17,15,13,11,10,12,14,16,18,20,21,23,22,4,5,6,1,2,3,7,8,9/E:(11,12)(13,14)(15,16,17,18,19,20)(21,22)/CRV:10.3,11.3,12.3,21.2,22.2,23.2/rA:42ClClClClClClN2N2N2CCCCCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s13;s14;s15;s7s8s16;s17;s7s9;s8s9;s1s2s3s21;s4s5s6s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1611720 0.0733643 0.0610756 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= 20100 NPrTT= 94929 LenC2= 14428 LenP2D= 40993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.46D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -3467.52303122752 -3465.24211476353 2.280916463988 -3467.30762678434 -2.065512020811 -3467.93725839023 -0.629631605891 -3467.95755410648 -0.020295716246 -3467.98973629175 -0.032182185271 -3467.99254565582 -0.002809364069 -3467.99397957330 -0.001433917486 -3467.99404393423 -0.000064360923 -3467.99405786963 -0.000013935408 -3467.99431804626 -0.000260176622 -3467.99432019245 -0.000002146196 -3467.99431914921 0.000001043239 -3467.99432068344 -0.000001534223 -3467.99432077052 -0.000000087089 -3467.99432077272 -0.000000002198 -3467.99432077285 -0.000000000126 -3467.99432077302 -0.000000000168 -3467.99432077 18 3.456780256255e+03 -1.387025940887e+04 4.111788728190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322510 IEndB= 322510 NGot= 939524096 MDV= 939318399 LenX= 939318399 LenY= 939218102 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523356 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= 590000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 3.31D+02 5.68D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.37D+02 2.42D+00. 126 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 9.66D-01 1.46D-01. 125 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.80D-03 3.27D-03. 77 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.06D-06 9.54D-05. 24 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.51D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.91D-14 1.65D-08. 1 vectors produced by pass 7 Test12= 2.29D-14 1.00D-09 XBig12= 9.21D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.896 -3.036 226.488 -9.348 1.537 216.697 396.870 -3.386 400.199 -36.903 -1.987 410.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4650.600S Mon May 1 00:15:18 2017 -100.73531 -100.73530 -100.73527 -100.73456 -100.73451 -100.73439 -14.06734 -14.06075 -14.06057 -10.09870 -10.09799 -10.04799 -10.04767 -10.03072 -9.92736 -9.91109 -9.89964 -9.89378 -9.88996 -9.88762 -9.88754 -9.88581 -9.87882 -9.21399 -9.21384 -9.21380 -9.21319 -9.21307 -9.21294 -7.04103 -7.04075 -7.04064 -7.04024 -7.03992 -7.03985 -7.02560 -7.02558 -7.02554 -7.02518 -7.02509 -7.02503 -7.02482 -7.02480 -7.02468 -7.02443 -7.02424 -7.02419 -1.00377 -0.90266 -0.89241 -0.86392 -0.85422 -0.77698 -0.77578 -0.77542 -0.77463 -0.74962 -0.72720 -0.70539 -0.69757 -0.67930 -0.65663 -0.62355 -0.59189 -0.56840 -0.56279 -0.55667 -0.52961 -0.51726 -0.51038 -0.49031 -0.47518 -0.45728 -0.44818 -0.44321 -0.43299 -0.42919 -0.42621 -0.41961 -0.40566 -0.39966 -0.38701 -0.37494 -0.36760 -0.36265 -0.35691 -0.34896 -0.34179 -0.33302 -0.33232 -0.31590 -0.31525 -0.31387 -0.31187 -0.31012 -0.30870 -0.30477 -0.30385 -0.30060 -0.29459 -0.29165 -0.29075 -0.28953 -0.28714 -0.28538 -0.27952 -0.27931 -0.27601 -0.27505 -0.27292 -0.26173 -0.25565 -0.25037 -0.15051 -0.13033 -0.10242 -0.09978 -0.06334 -0.05786 -0.05141 -0.02248 0.02982 0.07312 0.07793 0.08688 0.09038 0.09403 0.10231 0.10975 0.11392 0.12341 0.12681 0.12783 0.14124 0.14181 0.14844 0.15478 0.15991 0.16234 0.16595 0.17015 0.17569 0.17864 0.18234 0.18425 0.18704 0.19376 0.19886 0.20929 0.21214 0.21459 0.22512 0.23605 0.24037 0.24231 0.25061 0.25562 0.26744 0.26829 0.27766 0.27952 0.28227 0.29030 0.29964 0.30290 0.30409 0.30636 0.30831 0.31455 0.32074 0.32579 0.33476 0.33719 0.34564 0.35667 0.36023 0.36580 0.37468 0.38050 0.38452 0.38819 0.40694 0.41556 0.41731 0.42530 0.42641 0.44378 0.44761 0.45651 0.47410 0.48644 0.49368 0.49652 0.50040 0.50142 0.51249 0.51800 0.53258 0.53949 0.54592 0.54861 0.55440 0.56165 0.56500 0.57902 0.59231 0.60863 0.61516 0.62313 0.64733 0.65319 0.67266 0.67708 0.67869 0.68043 0.70124 0.70459 0.71383 0.72364 0.73053 0.73638 0.74400 0.76130 0.77086 0.78597 0.80085 0.81270 0.82678 0.84244 0.86209 0.88143 0.90449 0.91046 0.92353 0.93827 0.94298 0.95570 0.97337 0.97582 0.97983 0.98781 0.99861 1.01008 1.01697 1.03488 1.04672 1.05138 1.06414 1.08455 1.09266 1.10566 1.11388 1.11880 1.13309 1.15449 1.16430 1.17545 1.17876 1.17995 1.19235 1.23877 1.26786 1.30178 1.32552 1.33910 1.41770 1.44282 1.45073 1.53589 5.83980 5.84034 5.84107 5.84329 5.86367 5.86527 5.87063 5.87508 5.87621 5.87979 5.88248 5.88436 5.88762 5.88847 5.89138 5.89205 5.89814 5.90090 8.57194 8.64861 8.66900 8.68737 8.72453 8.73863 22.36624 22.39161 22.41654 22.49277 22.49326 22.51117 22.55300 22.58660 22.61314 22.63719 22.65315 22.66792 22.68146 22.68848 31.42615 31.50264 31.50746 217.44571 217.53596 217.54750 217.56439 217.61093 217.62614 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 Cl Cl Cl Cl Cl Cl N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.113205 0.155232 0.121652 0.112125 0.156579 0.120106 0.057187 0.066069 0.059912 -0.371025 -0.383129 -0.379431 -0.372449 -0.393553 -0.353190 -0.506500 -0.356720 0.059432 -0.695774 0.244220 0.235386 -0.790809 -0.793811 0.195962 0.191516 0.193343 0.193613 0.201904 0.199581 0.190592 0.189771 0.217692 0.234444 0.188332 0.188702 0.245318 0.238787 0.194752 0.195358 0.210197 0.215699 0.209723 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 Cl Cl Cl Cl Cl Cl N N N C C C C C C C C C C C C C C 0.113205 0.155232 0.121652 0.112125 0.156579 0.120106 0.057187 0.066069 0.059912 0.016454 0.003827 0.022053 0.007914 0.058582 0.023844 -0.022394 0.033390 0.059432 -0.060155 0.244220 0.235386 -0.790809 -0.793811 0.00000 -9.18447405e-01 2.15036127e-02 8.70998856e-01 2.54896101e+02 -3.03574106e+00 2.26487634e+02 -9.34811358e+00 1.53718149e+00 2.16696908e+02 -12.2719 -6.0378 -4.2281 -0.0019 -0.0012 0.0016 3.5431 9.0942 10.8803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.8441 8.8307 10.4465 11.7984 27.5689 33.8730 46.2530 71.3263 79.2384 79.9888 85.8491 91.6890 121.7058 126.4610 136.0136 142.9469 158.2808 162.9555 176.9037 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