Gaussian 09 GINC-KIMIK2072 CBGUSER 000284343 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16849.inp" -scrdir="/scratch/" chk=000284343.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284343 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 7 12 6 8 9 10 11 13 16 17 14 15 10 24 11 25 26 27 13 28 29 18 30 19 31 20 32 21 33 22 34 22 35 23 36 23 37 38 39 1.454 1.4586 1.7398 1.7317 1.4798 1.405 1.4036 1.4066 1.4044 1.4731 1.4039 1.4039 1.3969 1.3972 1.3942 1.09 1.3957 1.09 1.0902 1.0907 1.3342 1.0912 1.1042 1.3987 1.0951 1.3984 1.0957 1.3972 1.0891 1.3972 1.0889 1.3991 1.0885 1.3993 1.0886 1.3987 1.0891 1.3987 1.089 1.0904 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 6 6 8 10 10 11 4 4 16 1 1 14 4 4 10 4 4 11 5 5 8 5 5 9 1 1 13 5 5 12 7 7 18 7 7 19 6 6 20 6 6 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 7 12 7 12 12 8 9 9 11 13 13 16 17 17 14 15 15 10 24 24 11 25 25 8 26 26 9 27 27 13 28 28 12 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 22 35 35 23 36 36 23 37 37 19 38 38 21 39 39 119.454 108.1733 108.333 108.4041 107.7827 103.5591 120.1663 120.2286 119.6049 119.4121 119.2325 121.3519 120.0937 120.1063 119.8 119.9446 119.8561 120.1862 120.1853 119.7704 120.0409 120.1931 119.8342 119.9715 120.2935 120.0241 119.6819 120.3044 119.884 119.808 121.9341 116.2743 121.7743 124.2697 114.7393 120.9896 119.9788 120.1712 119.8444 119.9818 120.1316 119.8806 119.9472 119.9435 120.1078 119.9474 119.9452 120.106 119.8204 120.0393 120.1386 119.8181 120.0411 120.1391 120.1916 119.8382 119.9702 120.191 119.8466 119.9624 120.2002 119.9044 119.8944 119.9224 120.036 120.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 11 11 13 13 10 10 13 13 10 10 11 11 4 4 17 17 4 4 16 16 1 1 15 15 1 1 14 14 4 4 24 24 4 4 25 25 1 1 28 28 7 7 30 30 7 7 31 31 6 6 32 32 6 6 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 15 14 15 14 15 13 28 13 28 13 28 16 17 16 17 10 24 10 24 11 25 11 25 8 26 8 26 9 27 9 27 12 29 12 29 20 32 20 32 21 33 21 33 18 30 18 30 19 31 19 31 5 26 5 26 5 27 5 27 5 29 5 29 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 19 38 19 38 18 38 18 38 21 39 21 39 20 39 20 39 -156.0998 22.5898 -25.2057 153.484 89.0837 -92.2267 126.9992 -51.5116 -3.564 177.9252 -118.2985 63.1906 -122.6422 57.353 57.1968 -122.808 179.6513 0.3199 -0.1887 -179.5201 179.7148 0.0999 -0.4453 179.9398 -0.8369 179.4482 179.8364 0.1215 0.2022 -179.1017 179.5142 0.2103 -144.3031 35.2633 36.3836 -144.0499 179.9022 0.357 -0.0929 -179.6381 179.8945 0.3194 -0.1104 -179.6855 -179.9615 0.9017 1.3533 -177.7836 179.955 -0.9347 -1.3586 177.7517 0.8318 -179.4523 -179.8386 -0.1228 0.4368 179.7412 -179.9488 -0.6444 -179.0142 1.4452 -0.5848 179.8745 -0.5226 179.9397 178.6171 -0.9206 0.533 -179.9446 -178.5795 0.9429 0.2014 -179.7776 179.7458 -0.2332 0.2062 -179.7916 179.7806 -0.2172 -0.3 -179.9416 179.2373 -0.4043 0.2947 179.9364 -179.2272 0.4144 -0.1061 179.9042 179.8728 -0.1169 -0.0983 179.8914 179.8995 -0.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 11884 LenP2D= 36729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.29D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00712 0.01166 0.01206 0.01704 0.01748 0.01775 0.01816 0.01954 0.02050 0.02059 0.02060 0.02078 0.02086 0.02089 0.02095 0.02100 0.02102 0.02103 0.02104 0.02105 0.02106 0.02109 0.02110 0.02112 0.02114 0.02116 0.02118 0.02120 0.02125 0.02135 0.02215 0.02468 0.02990 0.10235 0.10747 0.12942 0.13627 0.15077 0.15820 0.15983 0.15990 0.15992 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16002 0.16021 0.16045 0.16161 0.16775 0.19545 0.21314 0.21983 0.21996 0.22001 0.22002 0.22043 0.22471 0.22953 0.23051 0.23744 0.24841 0.24962 0.25091 0.25368 0.25539 0.26344 0.31839 0.33305 0.34166 0.34233 0.34664 0.34743 0.34758 0.34788 0.34836 0.34845 0.34898 0.34925 0.34949 0.34964 0.34978 0.34985 0.35045 0.35294 0.35800 0.41381 0.41542 0.41639 0.41661 0.41725 0.41875 0.44824 0.44866 0.45243 0.45506 0.45642 0.45769 0.45793 0.45888 0.46011 0.46075 0.46338 0.51266 0.57762 0.58723 0.93142 RFO step: Lambda=-6.49603044D-08. 1 2 3 0.00200094 0.00000184 0.00000000 0.00000105 0.00000014 0.00000014 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 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 3.09771 3.10442 3.59010 3.55224 2.81476 2.68792 2.69501 2.68908 2.69154 2.77774 2.68936 2.68942 2.65263 2.65254 2.65786 2.06964 2.65290 2.07010 2.07226 2.07034 2.56057 2.06449 2.08425 2.67280 2.06948 2.67398 2.06991 2.66577 2.07076 2.66582 2.07093 2.67543 2.06935 2.67429 2.06932 2.67275 2.07047 2.67286 2.07051 2.07016 2.07016 2.14657 1.86056 1.86536 1.87056 1.86152 1.83801 2.11655 2.11294 2.05369 2.05947 2.07048 2.15323 2.11007 2.11146 2.06165 2.06491 2.05129 2.16573 2.11275 2.08779 2.08211 2.11903 2.08274 2.08097 2.11385 2.08008 2.08916 2.10758 2.09477 2.08080 2.05291 1.95181 2.27551 2.21747 2.04216 2.02348 2.05120 2.10183 2.12985 2.05134 2.09795 2.13345 2.11128 2.08834 2.08297 2.11101 2.08805 2.08361 2.09655 2.08928 2.09732 2.09616 2.08939 2.09760 2.09909 2.08920 2.09485 2.09930 2.08916 2.09469 2.10501 2.08874 2.08935 2.08404 2.09968 2.09947 -2.75477 0.33517 -0.42684 2.66310 1.55076 -1.64248 2.32753 -0.74006 0.00256 -3.06503 -1.98137 1.23422 -2.58051 0.55961 0.55964 -2.58343 3.14054 0.03446 0.00035 -3.10573 -3.13912 0.03476 0.00108 -3.10823 0.00134 3.12788 -3.13914 -0.01261 0.00008 3.13161 3.14051 -0.01115 3.12483 -0.00327 -0.01559 3.13949 3.13963 0.03525 -0.00053 -3.10491 -3.14023 0.03589 -0.00007 -3.10714 3.11433 -0.00141 0.02805 -3.08769 -3.11536 -0.00522 -0.02868 3.08146 -0.00157 -3.12803 3.10462 -0.02184 -0.00130 -3.13291 3.10804 -0.02357 -3.09022 0.03801 -0.03884 3.08939 -0.00755 -3.14000 3.10775 -0.02470 0.00882 3.14059 -3.10065 0.03113 0.00089 -3.13026 3.10539 -0.02576 0.00031 -3.13150 3.10746 -0.02435 -0.01065 -3.13825 3.12176 -0.00585 0.00999 3.13760 -3.12174 0.00587 -0.00065 3.14122 3.13047 -0.01085 0.00005 3.14138 3.13183 -0.01003 -0.00002 -0.00005 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00001 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 0.00002 -0.00001 0.00051 0.00026 -0.00003 -0.00005 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 -0.00004 -0.00010 -0.00008 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00020 0.00009 -0.00009 -0.00011 -0.00005 -0.00001 0.00005 0.00004 -0.00010 0.00006 -0.00002 -0.00004 0.00006 -0.00003 -0.00014 0.00016 -0.00005 -0.00003 0.00008 -0.00001 -0.00005 0.00006 0.00000 -0.00001 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0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00084 -0.00089 -0.00099 -0.00104 -0.00096 -0.00101 -0.00062 -0.00073 -0.00060 -0.00071 -0.00064 -0.00074 -0.00071 -0.00094 -0.00043 -0.00066 0.00014 0.00009 -0.00013 -0.00018 -0.00006 -0.00011 0.00020 0.00016 0.00031 0.00021 0.00017 0.00007 -0.00023 -0.00023 -0.00008 -0.00009 -0.00043 -0.00079 -0.00057 -0.00093 -0.00003 -0.00002 0.00019 0.00020 0.00011 0.00003 -0.00011 -0.00020 0.00000 -0.00003 0.00006 0.00002 0.00001 0.00011 -0.00004 0.00006 -0.00013 -0.00003 -0.00008 0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00012 0.00024 0.00000 0.00036 -0.00009 -0.00008 -0.00005 -0.00004 0.00006 0.00005 -0.00005 -0.00005 -0.00009 -0.00009 -0.00009 -0.00010 -0.00008 0.00000 0.00001 0.00009 0.00011 -0.00004 0.00010 -0.00005 -0.00009 0.00006 -0.00009 0.00006 -0.00010 0.00002 -0.00010 0.00003 0.00018 0.00006 0.00010 -0.00003 -0.00005 -0.00010 0.00067 0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00008 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00004 0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00018 -0.00009 0.00036 0.00013 -0.00006 -0.00018 -0.00006 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00008 0.00001 -0.00001 -0.00017 0.00018 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00029 -0.00004 0.00035 0.00013 -0.00010 -0.00003 -0.00010 0.00017 -0.00007 -0.00009 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00113 -0.00113 -0.00133 -0.00132 -0.00142 -0.00141 -0.00116 -0.00142 -0.00114 -0.00141 -0.00119 -0.00146 -0.00031 -0.00061 0.00002 -0.00028 0.00017 0.00014 -0.00014 -0.00017 -0.00011 -0.00008 0.00020 0.00024 0.00016 0.00017 0.00005 0.00006 -0.00011 -0.00018 0.00001 -0.00007 -0.00046 -0.00072 -0.00057 -0.00084 -0.00011 -0.00008 0.00018 0.00021 0.00016 0.00010 -0.00013 -0.00019 0.00005 -0.00002 0.00005 -0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00008 0.00000 -0.00011 -0.00004 -0.00024 0.00003 0.00006 0.00033 -0.00006 -0.00005 0.00002 0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00008 -0.00007 -0.00010 -0.00010 -0.00003 0.00000 0.00003 0.00005 0.00007 -0.00004 0.00006 -0.00004 -0.00006 0.00004 -0.00008 0.00003 -0.00009 0.00005 -0.00009 0.00004 0.00014 0.00000 0.00011 -0.00002 3.09766 3.10432 3.59077 3.55260 2.81476 2.68790 2.69500 2.68907 2.69150 2.77774 2.68937 2.68940 2.65255 2.65246 2.65785 2.06963 2.65291 2.07008 2.07225 2.07034 2.56050 2.06447 2.08429 2.67286 2.06946 2.67402 2.06990 2.66574 2.07074 2.66581 2.07092 2.67541 2.06934 2.67428 2.06931 2.67274 2.07046 2.67284 2.07050 2.07016 2.07015 2.14639 1.86047 1.86572 1.87070 1.86147 1.83783 2.11649 2.11300 2.05370 2.05949 2.07048 2.15322 2.11015 2.11138 2.06166 2.06490 2.05112 2.16591 2.11275 2.08780 2.08210 2.11902 2.08275 2.08097 2.11383 2.08010 2.08916 2.10758 2.09474 2.08082 2.05261 1.95177 2.27586 2.21760 2.04206 2.02345 2.05110 2.10200 2.12978 2.05125 2.09800 2.13349 2.11127 2.08836 2.08297 2.11101 2.08804 2.08363 2.09653 2.08932 2.09730 2.09614 2.08943 2.09757 2.09909 2.08922 2.09482 2.09930 2.08918 2.09467 2.10506 2.08872 2.08932 2.08404 2.09967 2.09947 -2.75591 0.33404 -0.42817 2.66178 1.54935 -1.64389 2.32638 -0.74148 0.00142 -3.06643 -1.98256 1.23277 -2.58082 0.55900 0.55966 -2.58371 3.14071 0.03460 0.00020 -3.10591 -3.13924 0.03468 0.00128 -3.10799 0.00150 3.12805 -3.13909 -0.01255 -0.00003 3.13143 3.14051 -0.01122 3.12437 -0.00400 -0.01616 3.13865 3.13952 0.03516 -0.00034 -3.10470 -3.14007 0.03599 -0.00020 -3.10733 3.11438 -0.00143 0.02810 -3.08771 -3.11541 -0.00518 -0.02873 3.08150 -0.00161 -3.12807 3.10462 -0.02185 -0.00138 -3.13291 3.10793 -0.02361 -3.09046 0.03804 -0.03878 3.08971 -0.00761 -3.14006 3.10776 -0.02468 0.00886 3.14065 -3.10069 0.03110 0.00082 -3.13033 3.10529 -0.02586 0.00028 -3.13151 3.10749 -0.02430 -0.01058 -3.13829 3.12182 -0.00589 0.00993 3.13764 -3.12181 0.00589 -0.00073 3.14126 3.13038 -0.01081 0.00019 3.14138 3.13195 -0.01005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.007279 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.526300e-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 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 7 12 6 8 9 10 11 13 16 17 14 15 10 24 11 25 26 27 13 28 29 18 30 19 31 20 32 21 33 22 34 22 35 23 36 23 37 38 39 1.6392 1.6428 1.8998 1.8798 1.4895 1.4224 1.4261 1.423 1.4243 1.4699 1.4231 1.4232 1.4037 1.4037 1.4065 1.0952 1.4039 1.0954 1.0966 1.0956 1.355 1.0925 1.1029 1.4144 1.0951 1.415 1.0953 1.4107 1.0958 1.4107 1.0959 1.4158 1.0951 1.4152 1.095 1.4144 1.0956 1.4144 1.0957 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 6 6 8 10 10 11 4 4 16 1 1 14 4 4 10 4 4 11 5 5 8 5 5 9 1 1 13 5 5 12 7 7 18 7 7 19 6 6 20 6 6 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 7 12 7 12 12 8 9 9 11 13 13 16 17 17 14 15 15 10 24 24 11 25 25 8 26 26 9 27 27 13 28 28 12 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 22 35 35 23 36 36 23 37 37 19 38 38 21 39 39 122.9892 106.6021 106.8772 107.1755 106.6574 105.3101 121.2692 121.0627 117.6681 117.9992 118.63 123.3708 120.8984 120.9776 118.124 118.3105 117.5301 124.0874 121.0515 119.6215 119.2961 121.4115 119.3322 119.2308 121.1144 119.18 119.7 120.7553 120.0215 119.2208 117.6228 111.8307 130.3769 127.0518 117.0072 115.9369 117.5252 120.4259 122.0317 117.5331 120.2036 122.2376 120.9672 119.6533 119.3456 120.9521 119.6364 119.3823 120.1234 119.7071 120.1674 120.1011 119.713 120.1835 120.2692 119.7023 120.0258 120.281 119.6999 120.0168 120.608 119.6762 119.7109 119.4065 120.3029 120.2906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 11 11 13 13 10 10 13 13 10 10 11 11 4 4 17 17 4 4 16 16 1 1 15 15 1 1 14 14 4 4 24 24 4 4 25 25 1 1 28 28 7 7 30 30 7 7 31 31 6 6 32 32 6 6 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 14 15 14 15 14 15 13 28 13 28 13 28 16 17 16 17 10 24 10 24 11 25 11 25 8 26 8 26 9 27 9 27 12 29 12 29 20 32 20 32 21 33 21 33 18 30 18 30 19 31 19 31 5 26 5 26 5 27 5 27 5 29 5 29 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 19 38 19 38 18 38 18 38 21 39 21 39 20 39 20 -157.8368 19.2038 -24.4563 152.5843 88.8523 -94.1071 133.3578 -42.4021 0.1469 -175.613 -113.5242 70.7159 -147.8523 32.0632 32.065 -148.0196 179.9398 1.9745 0.0198 -177.9455 -179.8584 1.9916 0.0617 -178.0883 0.0768 179.2142 -179.8597 -0.7222 0.0045 179.428 179.9377 -0.6388 179.0395 -0.1876 -0.8933 179.8795 179.8876 2.0194 -0.0302 -177.8984 -179.9218 2.0564 -0.0041 -178.0258 178.4382 -0.0807 1.6071 -176.9117 -178.4972 -0.2991 -1.6434 176.5548 -0.0899 -179.2229 177.8819 -1.2511 -0.0744 -179.5024 178.0775 -1.3506 -177.0564 2.1779 -2.2254 177.0089 -0.4328 -179.9089 178.0607 -1.4155 0.5051 179.9426 -177.6539 1.7836 0.0512 -179.3506 177.9259 -1.4759 0.0176 -179.422 178.0443 -1.3953 -0.61 -179.8087 178.8637 -0.335 0.5726 179.771 -178.8623 0.3361 -0.037 179.9784 179.3629 -0.6218 0.003 179.9876 179.4408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2777999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74087 1.22761 0.97453 1.00634 1.14287 0.44460 1.80049 1.80008 1.80058 0.20793 0.20805 0.20701 0.76321 0.75157 0.76312 0.47264 0.40964 0.22597 1.13253 0.85908 0.95426 1.02829 1.22466 1.21349 0.97351 0.44551 0.45585 0.27949 1.13252 0.85910 0.95276 1.03112 1.24472 1.07243 1.09637 0.47520 0.35489 0.37616 1.17434 0.81384 0.75737 0.42935 0.90913 0.78171 0.92334 -0.09053 0.17767 -0.20666 1.17433 0.81395 0.75781 0.40136 0.89648 0.80088 0.92382 -0.10840 0.15307 -0.25108 1.17432 0.81383 0.75510 0.42901 0.90930 0.85520 0.85597 -0.12133 -0.01680 0.02563 1.17424 0.81388 0.74735 0.52414 0.85324 0.87469 0.94488 0.16082 0.00440 -0.00429 1.17436 0.81396 0.75151 0.55269 0.91669 0.78284 0.92988 0.10925 0.20856 0.16747 1.17436 0.81395 0.75176 0.55048 0.91813 0.78189 0.92896 0.08948 0.23620 0.16449 1.17436 0.81399 0.75247 0.55248 0.91549 0.78320 0.92765 0.10829 0.23023 0.13594 1.17436 0.81397 0.75277 0.55070 0.92315 0.77152 0.93144 0.11329 0.21608 0.13605 1.17424 0.81392 0.74870 0.59904 0.87598 0.91104 0.90084 0.04176 0.23723 0.22420 1.17444 0.81391 0.76167 0.51637 0.91481 0.85316 0.83049 -0.00688 0.16026 0.16269 1.17438 0.81402 0.75549 0.52963 0.80026 0.89412 0.92413 0.17423 0.12002 0.05891 1.17438 0.81404 0.75527 0.53242 0.79314 0.86477 0.96169 0.13756 0.01916 0.20839 1.17436 0.81398 0.75273 0.54189 0.91950 0.86274 0.84562 0.05529 0.22822 0.21783 1.17436 0.81398 0.75264 0.54140 0.93056 0.85294 0.84457 0.12696 0.16316 0.21286 1.17439 0.81413 0.75755 0.51123 0.80209 0.86906 0.94952 0.15526 0.02824 0.14192 1.17439 0.81413 0.75729 0.51284 0.80648 0.88238 0.93184 0.18447 0.12635 0.01815 1.17439 0.81412 0.75614 0.50997 0.92768 0.84874 0.84402 0.06779 0.11436 0.16792 1.17439 0.81412 0.75610 0.50956 0.91706 0.85865 0.84488 -0.01366 0.18873 0.17536 1.17442 0.81412 0.76015 0.52519 0.79859 0.88834 0.92374 0.20329 0.15088 -0.01682 1.17439 0.81414 0.75586 0.52096 0.93804 0.84581 0.83646 0.14183 0.10065 0.11336 0.51736 0.22689 0.51723 0.22686 0.51796 0.23599 0.51766 0.23035 0.50647 0.20028 0.50370 0.21632 0.50947 0.21498 0.50890 0.20701 0.51839 0.22901 0.51866 0.23012 0.51731 0.23968 0.51725 0.23910 0.51900 0.24835 0.51912 0.24880 0.51729 0.24196 0.51907 0.24583 -3.1299 5.4377 2.3103 6.6860 -130.3557 -148.3119 -135.3148 26.3427 11.6618 -3.0209 7.6384 -10.3178 2.6794 26.3427 11.6618 -3.0209 -200.8512 65.7590 73.3198 -48.7283 178.5245 53.9399 -40.0068 28.3397 30.8378 -40.1662 -15089.1889 -1478.7533 -1013.7863 782.2150 510.3001 389.3610 -163.3928 289.2617 -215.3362 -2908.2598 -2837.3256 -409.9441 21.0080 44.9628 174.8437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639239 0.000000 1.642786 2.884152 0.000000 7.069607 7.942516 7.255272 0.000000 4.211723 5.211567 4.429909 2.875488 0.000000 8.554212 9.389895 8.732300 1.489505 4.364985 0.000000 1.899800 2.841824 2.855035 7.997710 5.256354 9.448820 0.000000 6.565924 7.592685 6.448598 1.422384 2.464054 2.537954 7.581331 0.000000 6.335322 7.065398 6.825467 1.426136 2.458545 2.538621 7.185980 2.437399 0.000000 5.228697 6.330681 5.043233 2.462753 1.423000 3.830544 6.300718 1.406477 2.810681 0.000000 4.940929 5.691240 5.522358 2.468111 1.424303 3.832012 5.823658 2.818954 1.403855 2.440605 0.000000 1.879762 2.830158 2.828891 5.298161 2.529199 6.766691 3.004769 4.984408 4.472433 3.773673 3.071748 0.000000 2.780542 3.923206 3.002208 4.344492 1.469915 5.833929 3.951320 3.790461 3.825060 2.487982 2.548036 1.354996 0.000000 2.847645 4.098196 3.125016 8.206776 5.562507 9.629233 1.403713 7.657831 7.563661 6.389532 6.281438 3.754937 4.333147 0.000000 2.836314 3.070192 4.084675 8.804437 6.171227 10.218937 1.403666 8.567137 7.825483 7.355377 6.480188 3.798866 4.964818 2.479772 0.000000 9.286398 9.931963 9.636394 2.533984 5.237417 1.423150 10.213826 3.773174 3.032177 4.950932 4.411819 7.448912 6.683825 10.538231 10.846040 0.000000 9.440844 10.419579 9.437937 2.535002 5.244157 1.423180 10.263872 3.035801 3.776113 4.418274 4.957512 7.728304 6.672329 10.274055 11.130588 2.441366 0.000000 4.161330 5.218326 4.511695 9.207575 6.717440 10.575088 2.409555 8.736074 8.527790 7.544054 7.306504 4.983569 5.600210 1.414387 2.845732 11.473998 11.173013 0.000000 4.154303 4.464297 5.217647 9.739671 7.225591 11.110252 2.410149 9.536820 8.758871 8.371397 7.476663 5.016801 6.098375 2.846195 1.415010 11.754894 11.958881 2.459152 0.000000 10.693965 11.338067 11.017299 3.831374 6.618268 2.466035 11.595892 4.957682 4.419060 6.230696 5.810230 8.855659 8.073927 11.885059 12.218282 1.410665 2.820232 12.784871 13.092517 0.000000 10.828381 11.767749 10.844097 3.831959 6.623566 2.465899 11.639884 4.422211 4.959199 5.816286 6.234763 9.091964 8.064383 11.651197 12.471504 2.819938 1.410690 12.515112 13.275824 2.442432 0.000000 4.673069 5.362969 5.387013 9.916981 7.458073 11.268315 2.773715 9.606715 9.072662 8.448753 7.840183 5.503288 6.360888 2.452516 2.452260 12.041275 11.972046 1.415776 1.415175 13.352331 13.289656 0.000000 11.404221 12.192968 11.573126 4.345373 7.220844 2.855869 12.257414 5.227002 5.226040 6.602026 6.600718 9.600433 8.689725 12.401571 12.978572 2.449854 2.450071 13.271964 13.808078 1.414358 1.414416 13.939483 0.000000 7.384093 8.457416 7.072102 2.182340 3.448527 2.755881 8.419295 1.095208 3.435231 2.164521 3.913706 5.919037 4.651938 8.391243 9.479309 4.067918 2.766598 9.466892 10.435819 5.038654 4.060949 10.424334 5.043243 0.000000 7.022029 7.615488 7.683108 2.182769 3.444485 2.750370 7.768734 3.432954 1.095447 3.905762 2.161658 5.143508 4.706418 8.221583 8.249710 2.756102 4.063852 9.099133 9.124207 4.050249 5.032379 9.510841 5.034256 4.346635 0.000000 5.163416 6.366172 4.635805 3.451733 2.179232 4.706553 6.277298 2.170026 3.907214 1.096592 3.435629 4.037338 2.682717 6.230839 7.462508 5.893914 5.084502 7.427628 8.479325 7.112761 6.457752 8.458802 7.361307 2.485792 5.002348 0.000000 4.647589 5.201076 5.538523 3.451961 2.188692 4.699440 5.403223 3.914399 2.161656 3.440092 1.095577 2.799273 2.794965 6.036075 5.849630 5.065873 5.892993 6.992447 6.833484 6.438163 7.107458 7.341969 7.347912 5.009211 2.473731 4.350433 0.000000 2.500872 2.961068 3.780071 5.420850 2.968287 6.820701 3.306005 5.390579 4.356756 4.357966 2.990564 1.092483 2.224290 4.249116 3.709608 7.324545 7.903212 5.308400 4.891133 8.719760 9.211295 5.570828 9.580582 6.410321 4.814747 4.827462 2.343228 0.000000 2.791884 4.102216 2.380861 4.919019 2.202164 6.382159 4.023709 4.070932 4.660612 2.665936 3.507682 2.088013 1.102938 4.185956 5.227942 7.356651 7.058210 5.520159 6.340702 8.714228 8.463704 6.457951 9.211126 4.735040 5.625581 2.388577 3.880300 3.130935 0.000000 2.950573 4.425485 2.671708 7.825065 5.204103 9.243492 2.174093 7.115286 7.358325 5.823859 6.123950 3.749582 3.992796 1.095120 3.459832 10.254113 9.785854 2.200645 3.940482 11.586534 11.173941 3.457608 12.012191 7.747974 8.127242 5.514172 6.069929 4.475767 3.607364 0.000000 2.927392 2.578790 4.383593 8.891543 6.292333 10.294346 2.171872 8.744806 7.824915 7.560635 6.477861 3.825477 5.120467 3.458337 1.095350 10.803538 11.309543 3.939981 2.203545 12.180558 12.631575 3.458771 13.038141 9.699780 8.179480 7.741262 5.743322 3.537927 5.492785 4.341423 0.000000 8.871018 9.361636 9.365588 2.749833 5.045204 2.183861 9.841839 4.062394 2.758784 5.025348 4.043896 7.029443 6.418970 10.303033 10.373478 1.095801 3.438094 11.258140 11.322019 2.169304 3.915292 11.728455 3.437364 4.567606 2.263829 6.031526 4.524893 6.784948 7.192933 10.106333 10.233741 0.000000 9.154840 10.263835 9.003004 2.751236 5.057313 2.183776 9.920543 2.764598 4.067620 4.055455 5.037043 7.542876 6.397642 9.799359 10.880283 3.438084 1.095887 10.681743 11.673243 3.915727 2.169795 11.575288 3.437899 2.274884 4.566645 4.549809 6.038517 7.847997 6.644172 9.229135 11.151348 4.350379 0.000000 5.023349 6.197682 5.109995 9.598904 7.232572 10.922147 3.407674 9.054600 9.038040 7.905269 7.891081 5.765929 6.194957 2.175943 3.940708 11.902909 11.394478 1.095053 3.450159 13.175003 12.717090 2.182144 13.557557 9.699957 9.644978 7.710461 7.682873 6.175759 6.008157 2.538105 5.034788 11.778199 10.819885 0.000000 5.012707 5.048095 6.186006 10.487118 8.052780 11.824986 3.408205 10.386581 9.420834 9.262654 8.168062 5.816391 6.977782 3.941158 2.176554 12.378310 12.728209 3.450350 1.095038 13.699118 14.015978 2.181763 14.474096 11.323403 9.686551 9.437139 7.425069 5.531960 7.302156 5.035312 2.542352 11.885801 12.502002 4.353180 0.000000 11.328808 11.851933 11.751536 4.705628 7.372836 3.454134 12.246881 5.898190 5.082424 7.109542 6.447165 9.481011 8.799174 12.623387 12.781421 2.173032 3.915826 13.516802 13.663126 1.095644 3.437415 14.004176 2.179837 6.043106 4.542016 8.025978 6.949925 9.247615 9.501668 12.386341 12.669307 2.490699 5.011367 13.958460 14.208127 0.000000 11.553572 12.575714 11.462628 4.706619 7.381468 3.454063 12.317973 5.087082 5.900925 6.456759 7.116293 9.870154 8.783846 12.225624 13.205621 3.915563 2.173048 13.054497 13.968916 3.437371 1.095668 13.891557 2.179811 4.553704 6.038023 6.974793 8.024352 10.058055 9.091186 11.689604 13.429066 5.010957 2.491336 13.175233 14.741864 4.346209 0.000000 5.768500 6.416554 6.442040 10.777572 8.420941 12.086795 3.869197 10.500864 9.932765 9.387549 8.751225 6.551227 7.383064 3.442301 3.442461 12.856260 12.749797 2.177214 2.177048 14.135708 14.038623 1.095483 14.694810 11.305645 10.323600 9.406353 8.240028 6.573553 7.484463 4.364189 4.366475 12.564199 12.339431 2.508454 2.508688 14.783890 14.611199 0.000000 12.498171 13.274194 12.664617 5.440852 8.316321 3.951348 13.340099 6.297555 6.296416 7.681530 7.679749 10.690566 9.785186 13.474267 14.047376 3.443273 3.443362 14.322821 14.858645 2.182670 2.182591 14.982220 1.095479 6.050219 6.040945 8.414619 8.400023 10.652711 10.300209 13.084164 14.102480 4.341390 4.341825 14.590493 15.509789 2.515377 2.515092 15.718110 0.000000 0.6327760 0.0718905 0.0704379 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= 250 251 251 252 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 11601 LenP2D= 35742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.40D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1318.08347989997 -1318.06112361724 0.022356282725 -1318.51350092702 -0.452377309774 -1318.51751349033 -0.004012563310 -1318.64900594904 -0.131492458711 -1318.68213514651 -0.033129197468 -1318.68430040370 -0.002165257198 -1318.68466242361 -0.000362019908 -1318.68468579851 -0.000023374897 -1318.68468996558 -0.000004167076 -1318.68454374526 0.000146220327 -1318.68455074289 -0.000006997635 -1318.68454957463 0.000001168262 -1318.68455101573 -0.000001441101 -1318.68455102868 -0.000000012950 -1318.68455102901 -0.000000000325 -1318.68455102905 -0.000000000047 -1318.68455102905 0.000000000000 -1318.68455103 18 1.315126556342e+03 -6.687684604877e+03 2.253669427348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -1.23141083e+00 2.13935169e+00 9.08939059e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038139293 0.088635456 0.031562390 0.052104785 -0.029629367 -0.176284254 0.011115931 -0.130991707 0.121946149 -0.010428345 0.003161631 0.001362290 0.012454587 -0.004927629 -0.001315536 0.009736558 -0.003149270 -0.000399159 0.028818667 0.046136834 0.019990805 -0.000505124 0.001862624 0.007226183 0.000327915 -0.000543890 -0.007776706 0.001492635 -0.004592030 0.006458575 0.001897771 0.004097060 -0.008930208 -0.042505770 0.026210237 -0.012336121 -0.016905482 -0.012073650 0.018183087 -0.005927906 -0.009834362 0.012492005 -0.002728133 -0.000930330 -0.017652667 0.000214113 -0.002707853 -0.006346032 0.001929650 0.001966653 0.006175039 0.001090367 -0.000164623 0.006623538 0.003349430 0.004438525 -0.004074844 -0.006886295 -0.004746324 -0.006749976 -0.002879350 0.007560694 0.006935437 0.005636283 0.009359806 0.003430295 -0.010475529 0.003074249 0.000270113 -0.002459741 -0.000220818 0.002687808 -0.002255623 0.001327720 -0.002586275 0.002583139 -0.001884073 0.002867597 0.001767569 -0.000918666 -0.002887049 0.003253900 0.002142036 -0.002079441 0.005897200 0.003967126 -0.000634040 -0.000778075 -0.001475204 -0.000755296 -0.000699139 -0.001792752 -0.000120977 0.001847451 -0.003507582 -0.002259817 0.003673924 0.002018766 0.002228152 0.000394715 0.000075288 0.004224603 0.001466673 0.002458700 -0.003031440 -0.003182883 -0.002187232 -0.002523203 -0.001394864 0.003583221 0.002703057 0.001861823 0.002800586 0.001238249 -0.004763534 0.001400149 0.000137668 0.176284254 0.027135730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.76471129689 -1318.76479466356 -0.000083366675 -1318.76479002502 0.000004638548 -1318.76479536730 -0.000005342285 -1318.76479539291 -0.000000025608 -1318.76479545886 -0.000000065953 -1318.76479546609 -0.000000007224 -1318.76479546627 -0.000000000186 -1318.76479546632 -0.000000000051 -1318.76479546628 0.000000000048 -1318.76479547 10 1.312971463127e+03 -6.572892743095e+03 2.197898085270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.285507 -18.753082 -18.751317 -9.957842 -9.947944 -9.942460 -9.938446 -9.936402 -9.936207 -9.935450 -9.932429 -9.932269 -9.931652 -9.930340 -9.926041 -9.925395 -9.923023 -9.921904 -9.917935 -9.917814 -9.917512 -9.917363 -9.917299 -7.877647 -5.897442 -5.895582 -5.894759 -0.956237 -0.865152 -0.807225 -0.805709 -0.786597 -0.752666 -0.720771 -0.707522 -0.702598 -0.696301 -0.684933 -0.672420 -0.635940 -0.589146 -0.575730 -0.573146 -0.557394 -0.548445 -0.536905 -0.521342 -0.493850 -0.490375 -0.466601 -0.452369 -0.438455 -0.434453 -0.430401 -0.421454 -0.412445 -0.408288 -0.403882 -0.401237 -0.394729 -0.392965 -0.382678 -0.380765 -0.365145 -0.356697 -0.351930 -0.342583 -0.340112 -0.335909 -0.329367 -0.322245 -0.313092 -0.305360 -0.296386 -0.258788 -0.252283 -0.249802 -0.245823 -0.241236 -0.237756 -0.230406 -0.228000 -0.225035 -0.210244 -0.104730 -0.074514 -0.062865 -0.059701 -0.057555 -0.049579 -0.046627 -0.006942 0.004872 0.007547 0.021494 0.076262 0.076841 0.081659 0.084581 0.087536 0.101178 0.103778 0.115741 0.119930 0.122291 0.125835 0.128255 0.132253 0.133546 0.144260 0.152876 0.158614 0.165453 0.173356 0.179788 0.190010 0.198306 0.203440 0.207159 0.208320 0.216542 0.224397 0.237925 0.241765 0.245018 0.250832 0.257506 0.262901 0.266980 0.273415 0.278767 0.286294 0.292754 0.298304 0.305460 0.312913 0.317476 0.322008 0.322865 0.326436 0.334595 0.337235 0.337750 0.346558 0.352786 0.354832 0.357695 0.360957 0.365626 0.369169 0.375102 0.376357 0.379353 0.383862 0.387011 0.389113 0.391809 0.400207 0.403698 0.406935 0.412553 0.419342 0.425681 0.433435 0.436583 0.443143 0.449188 0.454281 0.457004 0.463725 0.467945 0.478776 0.486210 0.494198 0.506520 0.523352 0.528057 0.545036 0.560233 0.572852 0.580490 0.591978 0.595247 0.600744 0.606972 0.609779 0.622365 0.626482 0.632738 0.640652 0.647536 0.653695 0.680261 0.693373 0.696820 0.702817 0.722088 0.744187 0.755506 0.768572 0.774238 0.790020 0.805384 0.825371 0.838294 0.862650 0.871356 0.888328 0.904290 0.913823 0.921022 0.924079 0.931172 0.950347 0.966759 0.978301 0.983616 1.004589 1.013671 1.024125 1.039919 1.046439 1.065077 1.092646 1.109066 1.119666 1.142057 1.156155 1.183396 1.198224 1.204930 1.231419 1.248344 1.289701 1.297157 1.304261 1.321069 1.391688 1.415695 1.454456 1.456229 1.473192 1.553024 5.070579 5.106945 5.180731 7.440804 22.243304 22.267817 22.408624 22.480272 22.508795 22.529996 22.542789 22.544521 22.559873 22.602036 22.613060 22.623861 22.645791 22.667742 22.696774 22.718309 22.724822 22.749300 22.758946 22.781084 41.432758 41.454044 191.693430 121.098013 29.119430 29.119412 15.953590 15.952921 15.954309 15.954702 15.954360 15.954873 15.954942 15.956242 15.955967 15.956308 15.954229 15.954072 15.954239 15.954014 15.954008 15.955950 15.954444 15.955988 15.955069 15.955161 18.405902 17.468233 17.474147 17.475595 2.570146 2.830952 1.490262 1.538523 1.502496 1.659431 1.836577 1.630245 1.627570 1.587436 1.618942 1.782358 2.153342 1.605898 1.405922 1.490084 1.624468 1.501613 1.589790 1.454175 1.202779 1.062658 1.252272 1.443024 1.414158 1.592065 1.450716 1.680023 1.402585 1.366773 1.371595 1.195590 1.442434 1.227436 1.267815 2.175426 1.439477 1.027943 1.090081 1.429298 1.461258 1.030880 1.385511 1.334241 1.501157 1.363827 1.141006 1.181953 1.163866 1.221984 1.139562 2.163489 1.138208 2.222025 2.308095 2.048309 1.389868 1.483634 1.863418 1.412660 2.665732 1.493519 1.514021 1.471396 2.148067 2.420717 2.435119 2.571257 1.527616 1.558001 1.218793 1.404847 1.183506 1.366809 1.611528 1.170495 1.384830 1.166566 1.211195 1.314344 1.227246 1.274418 1.389439 1.325344 1.359880 1.369505 1.479311 1.319599 1.147203 1.011971 1.159382 0.980363 0.977634 1.406193 1.249769 1.234159 1.335587 1.381852 1.236973 1.299616 1.283981 1.344545 1.289861 1.590980 1.341657 1.440206 1.686012 1.445656 1.897496 1.847619 1.441740 1.433127 1.643709 1.577852 1.411339 1.727636 1.623360 1.657174 1.686079 1.527806 1.662027 1.595524 1.489428 1.615195 1.614037 1.829400 1.947387 1.926269 1.886940 1.898562 1.725478 1.772217 1.875974 2.215953 1.770006 2.078268 1.824888 2.075879 2.036892 2.155184 1.675443 1.844250 1.793437 1.862082 1.894295 2.119508 2.124456 1.865738 2.031804 1.817212 2.323299 2.199914 2.360638 2.217848 2.161274 2.945755 3.084800 2.384020 2.786919 2.619106 2.800665 2.601738 2.000218 2.416262 2.029361 2.289039 2.697655 2.582895 2.375758 2.395581 2.591699 2.242751 2.736762 2.373787 2.551086 2.621807 2.394983 2.618139 2.789328 2.720758 2.815593 2.902493 2.831611 2.979852 2.934449 2.900732 2.994701 3.003578 3.134897 2.943232 3.114171 3.085425 3.113420 3.072982 3.098968 3.073794 2.961453 2.738794 2.617614 2.615696 2.552748 2.561557 2.748278 3.026312 2.694882 2.730421 2.823431 2.769442 2.681636 2.925227 3.599968 4.129094 2.936370 2.946629 2.890752 4.474509 13.879146 13.828054 13.863921 29.788313 57.410477 57.407443 57.405518 57.402450 57.408043 57.406200 57.407156 57.408048 57.407009 57.402429 57.398417 57.399562 57.394430 57.396774 57.394764 57.399341 57.400464 57.382850 57.383092 57.377320 105.857164 105.853394 495.454224 1.312971463127D+03 PT4777.900S 2018-03-30T00:42:21.000+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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.052906 -0.566685 -0.595251 0.330433 0.437781 0.319777 -0.093338 -0.407225 -0.409691 -0.394099 -0.383320 -0.526958 -0.180921 -0.245186 -0.260818 -0.412156 -0.413453 -0.203392 -0.208326 -0.225124 -0.225183 -0.221901 -0.241516 0.255751 0.255907 0.246050 0.251996 0.293253 0.279975 0.275552 0.284096 0.252602 0.251226 0.243006 0.243652 0.232652 0.232088 0.240744 0.235094 0.00000 -9.94246 -9.93845 -9.93640 -9.93621 -9.93545 -9.93243 -9.93227 -9.93165 -9.93034 -9.92604 -9.92539 -9.92302 -9.92190 -9.91793 -9.91781 -9.91751 -9.91736 -9.91730 -7.87765 -5.89744 -5.89558 -5.89476 -0.95624 -0.86515 -0.80722 -0.80571 -0.78660 -0.75267 -0.72077 -0.70752 -0.70260 -0.69630 -0.68493 -0.67242 -0.63594 -0.58915 -0.57573 -0.57315 -0.55739 -0.54844 -0.53691 -0.52134 -0.49385 -0.49037 -0.46660 -0.45237 -0.43846 -0.43445 -0.43040 -0.42145 -0.41244 -0.40829 -0.40388 -0.40124 -0.39473 -0.39296 -0.38268 -0.38077 -0.36514 -0.35670 -0.35193 -0.34258 -0.34011 -0.33591 -0.32937 -0.32225 -0.31309 -0.30536 -0.29639 -0.25879 -0.25228 -0.24980 -0.24582 -0.24124 -0.23776 -0.23041 -0.22800 -0.22504 -0.21024 -0.10473 -0.07451 -0.06287 -0.05970 -0.05755 -0.04958 -0.04663 -0.00694 0.00487 0.00755 0.02149 0.07626 0.07684 0.08166 0.08458 0.08754 0.10118 0.10378 0.11574 0.11993 0.12229 0.12583 0.12825 0.13225 0.13355 0.14426 0.15288 0.15861 0.16545 0.17336 0.17979 0.19001 0.19831 0.20344 0.20716 0.20832 0.21654 0.22440 0.23793 0.24177 0.24502 0.25083 0.25751 0.26290 0.26698 0.27341 0.27877 0.28629 0.29275 0.29830 0.30546 0.31291 0.31748 0.32201 0.32286 0.32644 0.33459 0.33723 0.33775 0.34656 0.35279 0.35483 0.35769 0.36096 0.36563 0.36917 0.37510 0.37636 0.37935 0.38386 0.38701 0.38911 0.39181 0.40021 0.40370 0.40693 0.41255 0.41934 0.42568 0.43344 0.43658 0.44314 0.44919 0.45428 0.45700 0.46373 0.46795 0.47878 0.48621 0.49420 0.50652 0.52335 0.52806 0.54504 0.56023 0.57285 0.58049 0.59198 0.59525 0.60074 0.60697 0.60978 0.62236 0.62648 0.63274 0.64065 0.64754 0.65369 0.68026 0.69337 0.69682 0.70282 0.72209 0.74419 0.75551 0.76857 0.77424 0.79002 0.80538 0.82537 0.83829 0.86265 0.87136 0.88833 0.90429 0.91382 0.92102 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74101 1.22740 0.97758 1.00527 1.12463 0.64729 1.79801 1.79731 1.79655 0.20925 0.20934 0.20783 0.71145 0.70075 0.70800 0.50359 0.49214 0.27268 1.13287 0.85892 0.97826 1.01933 1.21302 1.15355 0.89163 0.48713 0.46496 0.33895 1.13286 0.85893 0.97700 1.01997 1.24346 1.13856 0.87924 0.51299 0.46191 0.33137 1.17439 0.81385 0.75725 0.45673 0.90619 0.79632 0.88759 -0.10401 0.08672 -0.13156 1.17436 0.81395 0.75725 0.42172 0.89200 0.81828 0.89451 -0.10681 0.07369 -0.23187 1.17437 0.81386 0.75450 0.44976 0.89695 0.78008 0.92249 -0.10573 0.20618 -0.23339 1.17448 0.81391 0.75056 0.56885 0.82246 0.79850 0.94070 0.14235 0.05719 -0.02825 1.17437 0.81398 0.74889 0.57833 0.92364 0.80274 0.89070 0.11333 0.18905 0.16902 1.17437 0.81397 0.75004 0.57046 0.91647 0.80810 0.89048 0.07085 0.22618 0.17320 1.17440 0.81397 0.75267 0.57349 0.92074 0.79581 0.88957 0.11223 0.22458 0.14763 1.17438 0.81396 0.75050 0.57497 0.92550 0.79481 0.89144 0.11864 0.19640 0.14232 1.17444 0.81394 0.74161 0.69468 0.80514 0.84196 0.93248 0.05749 0.24604 0.20483 1.17444 0.81393 0.76220 0.51988 0.90581 0.77504 0.91671 -0.03770 0.20395 0.13229 1.17440 0.81408 0.75643 0.53810 0.82412 0.86036 0.92600 0.17352 0.07512 0.10636 1.17440 0.81408 0.75628 0.54393 0.80706 0.86164 0.94243 0.11187 0.08143 0.17373 1.17438 0.81401 0.75168 0.56009 0.91663 0.76873 0.92591 0.07953 0.23968 0.15964 1.17439 0.81401 0.75160 0.55991 0.91620 0.76817 0.92677 0.08757 0.22791 0.16409 1.17443 0.81416 0.75832 0.52136 0.81214 0.85164 0.93594 0.12481 0.08945 0.12112 1.17443 0.81416 0.75803 0.52269 0.82096 0.85197 0.92678 0.17753 0.08950 0.07112 1.17442 0.81412 0.75500 0.52878 0.91195 0.75924 0.93290 0.03230 0.23078 0.09584 1.17442 0.81412 0.75502 0.52884 0.91088 0.76115 0.93202 0.03325 0.23556 0.08963 1.17444 0.81417 0.75943 0.52797 0.82079 0.87094 0.90414 0.19099 0.17742 -0.02239 1.17443 0.81416 0.75643 0.53275 0.93083 0.76005 0.90904 0.15218 0.23504 -0.02696 0.51588 0.24066 0.51601 0.24237 0.51462 0.24641 0.51671 0.25654 0.50457 0.21545 0.50215 0.21462 0.50715 0.21111 0.50609 0.20191 0.51671 0.24455 0.51666 0.24491 0.51409 0.24555 0.51410 0.24503 0.51577 0.25534 0.51579 0.25549 0.51457 0.24868 0.51549 0.25164 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.869920 -0.538607 -0.556297 0.356541 0.492928 0.340934 -0.040735 -0.404048 -0.394111 -0.405076 -0.382908 -0.512602 -0.166539 -0.248482 -0.266843 -0.390268 -0.390611 -0.203360 -0.207164 -0.235332 -0.234877 -0.217888 -0.237941 0.243459 0.241623 0.238972 0.226747 0.279980 0.283232 0.281733 0.292005 0.238738 0.238430 0.240362 0.240868 0.228889 0.228716 0.236743 0.232871 0.00000 -1.34372107e+00 2.42546648e+00 2.51367440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4154 6.1649 0.6389 7.0767 -123.1627 -156.3909 -130.4688 28.7109 1.6318 -4.9755 13.5114 -19.7168 6.2054 28.7109 1.6318 -4.9755 -191.6643 67.7279 28.8387 -38.5851 213.7573 12.9144 -58.6979 35.1009 20.3981 -6.0713 -16043.7150 -1446.0796 -982.1737 807.6302 163.3445 444.0567 -38.7859 213.8470 -58.2335 -3346.6562 -2871.0464 -428.3258 -38.4417 100.0027 163.9030 0 -1318.7647955 4.123E-9 1.894E-5 10.045423,-14.6589529,4.6135298,21.3458547,1.2131764,-3.6991443 C01 [X(C20H16O2S1)] -1.3437211 2.4254665 0.2513674 @ -0.000019277 -0.000076933 0.000011752 0.000002900 -0.000000029 0.000032587 0.000011120 0.000020894 -0.000043157 -0.000015089 -0.000011070 -0.000009172 0.000009164 -0.000008573 0.000008835 0.000017323 0.000014055 -0.000009546 0.000054726 0.000079552 0.000000194 0.000006117 0.000016635 0.000000338 -0.000013301 -0.000007095 0.000007088 -0.000011744 -0.000000986 0.000008931 0.000006656 -0.000006174 0.000012762 -0.000088975 0.000003284 0.000019496 0.000015448 0.000013183 -0.000060092 -0.000030825 -0.000026189 -0.000020430 -0.000006468 -0.000034192 0.000013657 -0.000004901 0.000006162 0.000007535 0.000000016 -0.000012624 -0.000012077 0.000006562 0.000018076 0.000005320 0.000003323 0.000008287 -0.000004198 0.000011749 -0.000008685 -0.000001386 0.000005934 -0.000005747 -0.000000098 -0.000003340 -0.000011498 0.000001477 -0.000006448 0.000005441 -0.000002240 0.000010624 -0.000002456 0.000001886 0.000014426 -0.000001297 -0.000000064 -0.000002973 0.000005500 0.000001838 0.000004513 -0.000004513 -0.000000553 0.000034829 0.000014599 0.000010915 0.000006004 -0.000001258 0.000019025 0.000005983 0.000011444 0.000005912 0.000000329 0.000003024 0.000001100 -0.000019020 -0.000005073 0.000001883 -0.000008746 0.000001503 0.000001256 -0.000000734 0.000004545 -0.000004647 -0.000000208 0.000001718 0.000004397 0.000001995 -0.000001994 0.000000043 0.000000830 -0.000000999 -0.000004123 -0.000001813 0.000003086 -0.000003213 0.000003290 -0.000003603 -0.000003229 304.2777999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000284343 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17541.inp" -scrdir="/scratch/" chk=000284343-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284343 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000255 0.000040 0.080281 0.027478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.2583608963 270 628 270 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 304.2777999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639239 0.000000 1.642786 2.884152 0.000000 7.069607 7.942516 7.255272 0.000000 4.211723 5.211567 4.429910 2.875488 0.000000 8.554211 9.389894 8.732299 1.489504 4.364984 0.000000 1.899800 2.841825 2.855036 7.997711 5.256355 9.448820 0.000000 6.565924 7.592685 6.448598 1.422384 2.464055 2.537953 7.581332 0.000000 6.335322 7.065397 6.825467 1.426136 2.458544 2.538621 7.185980 2.437399 0.000000 5.228698 6.330681 5.043233 2.462753 1.423000 3.830543 6.300719 1.406477 2.810681 0.000000 4.940929 5.691240 5.522357 2.468111 1.424303 3.832012 5.823658 2.818954 1.403855 2.440605 0.000000 1.879762 2.830158 2.828891 5.298161 2.529199 6.766691 3.004770 4.984408 4.472432 3.773673 3.071748 0.000000 2.780542 3.923206 3.002208 4.344493 1.469916 5.833928 3.951321 3.790462 3.825060 2.487982 2.548036 1.354997 0.000000 2.847645 4.098196 3.125017 8.206777 5.562508 9.629233 1.403713 7.657831 7.563661 6.389532 6.281438 3.754938 4.333147 0.000000 2.836314 3.070192 4.084676 8.804437 6.171227 10.218936 1.403666 8.567137 7.825482 7.355378 6.480188 3.798866 4.964818 2.479773 0.000000 9.286398 9.931963 9.636394 2.533984 5.237417 1.423150 10.213827 3.773175 3.032177 4.950932 4.411820 7.448912 6.683825 10.538232 10.846040 0.000000 9.440844 10.419579 9.437937 2.535001 5.244157 1.423180 10.263872 3.035801 3.776113 4.418274 4.957511 7.728304 6.672329 10.274055 11.130588 2.441366 0.000000 4.161330 5.218326 4.511696 9.207575 6.717440 10.575087 2.409555 8.736074 8.527789 7.544054 7.306504 4.983570 5.600210 1.414387 2.845733 11.473998 11.173013 0.000000 4.154303 4.464298 5.217648 9.739671 7.225591 11.110252 2.410149 9.536820 8.758871 8.371397 7.476663 5.016802 6.098375 2.846195 1.415010 11.754894 11.958881 2.459152 0.000000 10.693965 11.338067 11.017299 3.831374 6.618268 2.466036 11.595893 4.957682 4.419060 6.230696 5.810230 8.855659 8.073927 11.885059 12.218281 1.410665 2.820232 12.784871 13.092517 0.000000 10.828381 11.767748 10.844097 3.831958 6.623565 2.465899 11.639884 4.422211 4.959199 5.816285 6.234762 9.091963 8.064383 11.651197 12.471503 2.819938 1.410690 12.515111 13.275823 2.442432 0.000000 4.673069 5.362969 5.387013 9.916981 7.458073 11.268315 2.773714 9.606715 9.072662 8.448754 7.840183 5.503289 6.360889 2.452516 2.452260 12.041276 11.972046 1.415777 1.415175 13.352331 13.289656 0.000000 11.404221 12.192968 11.573126 4.345373 7.220844 2.855870 12.257415 5.227002 5.226041 6.602026 6.600718 9.600433 8.689725 12.401571 12.978572 2.449854 2.450071 13.271964 13.808078 1.414358 1.414416 13.939484 0.000000 7.384093 8.457415 7.072102 2.182339 3.448527 2.755881 8.419295 1.095208 3.435230 2.164520 3.913705 5.919037 4.651938 8.391243 9.479309 4.067918 2.766598 9.466892 10.435819 5.038654 4.060949 10.424334 5.043243 0.000000 7.022029 7.615487 7.683107 2.182769 3.444484 2.750370 7.768734 3.432953 1.095447 3.905762 2.161657 5.143507 4.706417 8.221583 8.249709 2.756102 4.063852 9.099133 9.124207 4.050250 5.032378 9.510841 5.034256 4.346634 0.000000 5.163415 6.366171 4.635804 3.451733 2.179232 4.706553 6.277298 2.170026 3.907213 1.096592 3.435628 4.037338 2.682716 6.230839 7.462508 5.893915 5.084502 7.427628 8.479325 7.112761 6.457752 8.458801 7.361308 2.485792 5.002347 0.000000 4.647589 5.201076 5.538522 3.451961 2.188692 4.699440 5.403223 3.914400 2.161656 3.440093 1.095577 2.799272 2.794965 6.036075 5.849630 5.065874 5.892993 6.992447 6.833484 6.438163 7.107458 7.341970 7.347913 5.009211 2.473730 4.350433 0.000000 2.500872 2.961068 3.780071 5.420850 2.968287 6.820701 3.306005 5.390579 4.356756 4.357966 2.990564 1.092483 2.224290 4.249117 3.709608 7.324545 7.903212 5.308400 4.891133 8.719760 9.211294 5.570828 9.580582 6.410321 4.814746 4.827462 2.343228 0.000000 2.791884 4.102217 2.380861 4.919019 2.202164 6.382158 4.023709 4.070931 4.660611 2.665936 3.507682 2.088014 1.102938 4.185956 5.227942 7.356652 7.058210 5.520159 6.340702 8.714228 8.463704 6.457951 9.211127 4.735040 5.625580 2.388576 3.880300 3.130935 0.000000 2.950573 4.425485 2.671709 7.825065 5.204104 9.243492 2.174092 7.115286 7.358324 5.823860 6.123950 3.749582 3.992796 1.095119 3.459832 10.254114 9.785854 2.200645 3.940481 11.586534 11.173941 3.457608 12.012192 7.747975 8.127241 5.514172 6.069929 4.475767 3.607364 0.000000 2.927393 2.578791 4.383594 8.891544 6.292333 10.294346 2.171872 8.744807 7.824915 7.560636 6.477862 3.825478 5.120467 3.458337 1.095350 10.803539 11.309543 3.939981 2.203545 12.180559 12.631575 3.458771 13.038141 9.699781 8.179480 7.741262 5.743322 3.537928 5.492786 4.341423 0.000000 8.871018 9.361636 9.365588 2.749833 5.045203 2.183862 9.841839 4.062394 2.758785 5.025348 4.043896 7.029442 6.418971 10.303033 10.373478 1.095801 3.438094 11.258140 11.322020 2.169305 3.915292 11.728455 3.437364 4.567606 2.263829 6.031526 4.524893 6.784948 7.192933 10.106333 10.233742 0.000000 9.154840 10.263835 9.003004 2.751235 5.057313 2.183776 9.920543 2.764598 4.067620 4.055455 5.037043 7.542876 6.397642 9.799359 10.880283 3.438084 1.095886 10.681743 11.673243 3.915727 2.169795 11.575289 3.437899 2.274884 4.566644 4.549809 6.038517 7.847997 6.644172 9.229136 11.151349 4.350380 0.000000 5.023349 6.197682 5.109996 9.598905 7.232572 10.922147 3.407674 9.054600 9.038040 7.905270 7.891082 5.765929 6.194958 2.175943 3.940708 11.902910 11.394479 1.095053 3.450159 13.175004 12.717091 2.182144 13.557557 9.699957 9.644978 7.710461 7.682873 6.175759 6.008157 2.538105 5.034788 11.778200 10.819886 0.000000 5.012707 5.048096 6.186006 10.487118 8.052780 11.824985 3.408204 10.386581 9.420833 9.262655 8.168062 5.816391 6.977782 3.941158 2.176554 12.378310 12.728209 3.450350 1.095038 13.699119 14.015978 2.181762 14.474097 11.323403 9.686550 9.437138 7.425069 5.531960 7.302156 5.035311 2.542352 11.885801 12.502003 4.353180 0.000000 11.328808 11.851932 11.751536 4.705628 7.372836 3.454135 12.246881 5.898190 5.082425 7.109541 6.447165 9.481011 8.799174 12.623387 12.781420 2.173032 3.915826 13.516802 13.663126 1.095644 3.437415 14.004177 2.179837 6.043105 4.542016 8.025978 6.949925 9.247615 9.501668 12.386341 12.669307 2.490699 5.011366 13.958460 14.208127 0.000000 11.553572 12.575714 11.462628 4.706619 7.381469 3.454064 12.317974 5.087082 5.900925 6.456759 7.116294 9.870155 8.783847 12.225625 13.205621 3.915563 2.173048 13.054497 13.968917 3.437372 1.095668 13.891558 2.179811 4.553704 6.038023 6.974794 8.024352 10.058055 9.091186 11.689605 13.429067 5.010957 2.491336 13.175234 14.741864 4.346209 0.000000 5.768500 6.416555 6.442040 10.777572 8.420941 12.086795 3.869197 10.500864 9.932765 9.387549 8.751226 6.551228 7.383064 3.442301 3.442462 12.856260 12.749797 2.177213 2.177048 14.135708 14.038623 1.095483 14.694810 11.305646 10.323600 9.406352 8.240029 6.573553 7.484463 4.364188 4.366475 12.564200 12.339431 2.508453 2.508689 14.783890 14.611199 0.000000 12.498170 13.274194 12.664616 5.440851 8.316320 3.951348 13.340099 6.297555 6.296416 7.681530 7.679749 10.690566 9.785186 13.474267 14.047376 3.443273 3.443362 14.322820 14.858645 2.182670 2.182591 14.982220 1.095478 6.050219 6.040945 8.414619 8.400023 10.652711 10.300209 13.084164 14.102481 4.341390 4.341825 14.590493 15.509789 2.515377 2.515092 15.718110 0.000000 C20H16O2S 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 0 304.2777999999998 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,10,11,8,9,13,12,5,6,4,7,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:39SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s1;s4;s4;s5s8;s5s9;s1;s5s12;s7;s7;s6;s6;s14;s15;s16;s17;s18s19;s20s21;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6327759 0.0718905 0.0704379 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= 15225 NPrTT= 77558 LenC2= 11601 LenP2D= 35742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.40D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1318.12601291607 -1317.59255939817 0.533453517897 -1318.40124096132 -0.808681563150 -1318.08064806316 0.320592898156 -1318.73905535636 -0.658407293193 -1318.75437430572 -0.015318949358 -1318.76140795798 -0.007033652263 -1318.76423387094 -0.002825912965 -1318.76467598815 -0.000442117203 -1318.76471880733 -0.000042819187 -1318.76472175501 -0.000002947676 -1318.76484182638 -0.000120071375 -1318.76484698400 -0.000005157615 -1318.76484535398 0.000001630024 -1318.76484728123 -0.000001927250 -1318.76484736141 -0.000000080184 -1318.76484736595 -0.000000004544 -1318.76484736626 -0.000000000304 -1318.76484736632 -0.000000000065 -1318.76484736631 0.000000000012 -1318.76484737 20 1.312971198376e+03 -6.572892229041e+03 2.197897822403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 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= 640000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.17D+03 2.77D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.02D+02 2.80D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.24D-01 8.80D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.71D-04 1.76D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.63D-07 2.96D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.39D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.70D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.091 -2.624 164.918 -16.553 4.373 222.703 735.187 -28.276 307.142 -70.052 14.979 557.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.800S 2018-03-30T01:00:22.000+02:00 -88.28551 -18.75310 -18.75132 -9.95783 -9.94796 -9.94248 -9.93846 -9.93640 -9.93620 -9.93544 -9.93242 -9.93226 -9.93165 -9.93034 -9.92605 -9.92540 -9.92302 -9.92191 -9.91794 -9.91782 -9.91752 -9.91737 -9.91730 -7.87765 -5.89744 -5.89558 -5.89476 -0.95624 -0.86516 -0.80723 -0.80571 -0.78661 -0.75267 -0.72077 -0.70752 -0.70259 -0.69630 -0.68493 -0.67242 -0.63594 -0.58915 -0.57573 -0.57314 -0.55739 -0.54845 -0.53691 -0.52134 -0.49385 -0.49038 -0.46661 -0.45237 -0.43846 -0.43445 -0.43039 -0.42145 -0.41244 -0.40829 -0.40388 -0.40123 -0.39473 -0.39297 -0.38268 -0.38076 -0.36515 -0.35671 -0.35192 -0.34258 -0.34011 -0.33591 -0.32936 -0.32225 -0.31309 -0.30536 -0.29639 -0.25878 -0.25228 -0.24980 -0.24582 -0.24125 -0.23776 -0.23041 -0.22801 -0.22504 -0.21025 -0.10473 -0.07451 -0.06286 -0.05970 -0.05756 -0.04958 -0.04663 -0.00695 0.00487 0.00754 0.02148 0.07626 0.07683 0.08165 0.08458 0.08753 0.10118 0.10378 0.11575 0.11993 0.12229 0.12584 0.12825 0.13225 0.13352 0.14426 0.15288 0.15861 0.16545 0.17335 0.17978 0.19003 0.19830 0.20344 0.20716 0.20832 0.21654 0.22439 0.23790 0.24177 0.24499 0.25083 0.25750 0.26291 0.26699 0.27345 0.27876 0.28628 0.29273 0.29829 0.30548 0.31292 0.31748 0.32200 0.32287 0.32644 0.33459 0.33725 0.33775 0.34656 0.35276 0.35483 0.35769 0.36094 0.36559 0.36917 0.37510 0.37635 0.37934 0.38386 0.38698 0.38910 0.39179 0.40020 0.40370 0.40690 0.41254 0.41930 0.42567 0.43342 0.43657 0.44313 0.44918 0.45428 0.45701 0.46373 0.46791 0.47878 0.48621 0.49417 0.50653 0.52337 0.52802 0.54503 0.56022 0.57283 0.58050 0.59197 0.59523 0.60074 0.60696 0.60977 0.62236 0.62650 0.63272 0.64058 0.64754 0.65365 0.68026 0.69336 0.69682 0.70281 0.72209 0.74417 0.75550 0.76856 0.77423 0.79003 0.80537 0.82536 0.83831 0.86261 0.87135 0.88835 0.90430 0.91379 0.92102 0.92407 0.93116 0.95035 0.96677 0.97832 0.98365 1.00455 1.01363 1.02411 1.03991 1.04642 1.06507 1.09264 1.10909 1.11968 1.14206 1.15616 1.18340 1.19822 1.20498 1.23142 1.24836 1.28970 1.29716 1.30427 1.32106 1.39166 1.41568 1.45445 1.45621 1.47317 1.55301 5.07059 5.10693 5.18070 7.44080 22.24330 22.26782 22.40862 22.48026 22.50880 22.53000 22.54278 22.54452 22.55986 22.60203 22.61306 22.62386 22.64580 22.66774 22.69677 22.71830 22.72482 22.74931 22.75894 22.78108 41.43275 41.45403 191.69343 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.869891 -0.538594 -0.556292 0.356575 0.492790 0.341040 -0.040502 -0.403991 -0.394013 -0.405054 -0.382823 -0.512628 -0.166615 -0.248611 -0.266862 -0.390525 -0.390616 -0.203385 -0.207115 -0.235240 -0.234925 -0.217954 -0.237953 0.243455 0.241576 0.238982 0.226719 0.279999 0.283258 0.281742 0.292007 0.238756 0.238426 0.240367 0.240849 0.228854 0.228747 0.236776 0.232885 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 S O O C C C C C C C C C C C C C C C C C C C C 0.869891 -0.538594 -0.556292 0.356575 0.492790 0.341040 -0.040502 -0.160536 -0.152437 -0.166072 -0.156104 -0.232630 0.116644 0.033131 0.025145 -0.151769 -0.152190 0.036982 0.033734 -0.006385 -0.006177 0.018823 -0.005067 0.00000 -1.41122281e+00 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