Gaussian 09 GINC-KIMIK2065 CBGUSER 000264870 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9743.inp" -scrdir="/scratch/" chk=000264870.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 000264870 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 8 3 4 23 24 5 6 8 25 26 11 14 12 15 8 9 10 17 19 18 20 13 27 13 28 21 29 30 31 32 33 34 17 18 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.2106 1.5045 1.5341 1.109 1.1126 1.4106 1.4111 1.5145 1.1112 1.108 1.4017 1.4979 1.4018 1.497 1.4957 1.4065 1.4073 1.4009 1.4944 1.4002 1.4945 1.4005 1.0867 1.4005 1.0868 1.4954 1.0995 1.0976 1.0987 1.1006 1.0987 1.0972 1.4022 1.4027 1.4943 1.0866 1.0866 1.1025 1.0982 1.0988 1.1028 1.0976 1.0989 1.0978 1.0977 1.1001 1.1009 1.0982 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 3 3 3 4 4 23 2 2 5 2 2 2 8 8 25 3 3 11 3 3 12 8 8 9 1 1 4 7 7 17 7 7 18 5 5 13 6 6 13 11 11 12 5 5 5 29 29 30 6 6 6 32 32 33 17 17 18 9 9 16 10 10 16 9 9 9 37 37 38 10 10 10 40 40 41 13 13 13 43 43 44 16 16 16 46 46 47 2 2 2 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 23 24 23 24 24 5 6 6 8 25 26 25 26 26 11 14 14 12 15 15 9 10 10 4 7 7 17 19 19 18 20 20 13 27 27 13 28 28 12 21 21 29 30 31 30 31 31 32 33 34 33 34 34 18 22 22 16 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.1586 110.883 111.1854 109.9004 109.4739 104.0069 120.5064 120.488 119.005 112.1951 110.0629 110.4487 108.4598 110.9418 104.4295 120.2828 121.0894 118.6278 120.2168 121.1417 118.6412 120.0924 119.7454 120.1505 122.876 122.612 114.5046 119.6674 120.2434 120.0889 119.7121 120.0562 120.2304 120.4909 119.7816 119.7275 120.5413 119.741 119.7176 119.463 120.2757 120.257 111.1829 112.5805 111.2077 106.9611 107.5605 107.079 111.0747 111.5615 112.717 107.0673 106.9648 107.1488 119.889 120.0648 120.0393 120.2986 119.8327 119.8672 120.2577 119.8904 119.8502 111.4067 112.6798 111.3922 106.5646 107.5112 106.9781 110.8444 112.8725 111.7762 106.7901 107.1144 107.1229 112.2857 112.3201 110.4915 107.0574 107.1933 107.2063 110.4615 112.4326 112.4294 107.0874 107.081 107.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 4 4 23 23 24 24 3 3 3 23 23 23 24 24 24 2 2 6 6 2 2 5 5 2 2 25 25 26 26 3 3 14 14 3 3 3 11 11 11 3 3 15 15 3 3 3 12 12 12 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 7 17 17 17 7 7 20 20 7 7 7 18 18 18 5 5 27 27 6 6 28 28 11 11 11 12 12 12 18 18 22 22 17 17 22 22 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 21 21 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 22 5 6 5 6 5 6 8 25 26 8 25 26 8 25 26 11 14 11 14 12 15 12 15 1 7 1 7 1 7 13 27 13 27 29 30 31 29 30 31 13 28 13 28 32 33 34 32 33 34 1 4 1 4 17 19 17 19 18 20 18 20 16 35 16 35 37 38 39 37 38 39 16 36 16 36 40 41 42 40 41 42 12 21 12 21 11 21 11 21 43 44 45 43 44 45 9 35 9 35 10 36 10 36 46 47 48 46 47 48 87.8907 -91.8325 -34.6787 145.5982 -149.8739 30.4029 169.5321 48.6631 -66.1275 -67.3329 171.7981 57.0075 46.31 -74.559 170.6504 -179.899 0.109 -0.1718 179.8362 179.9051 -0.2923 0.1778 179.9804 -22.9623 158.0061 98.827 -80.2046 -147.0287 33.9397 0.1114 -179.8102 -179.8964 0.182 59.2501 179.2498 -60.5816 -120.742 -0.7424 119.4262 -0.1238 179.744 -179.9313 -0.0634 -62.841 56.5308 177.137 116.9646 -123.6636 -3.0574 -86.0407 92.9937 92.7195 -88.246 -179.4323 0.3739 1.8125 -178.3813 179.5198 -0.9044 -1.7207 177.8552 -0.7956 179.6475 179.3979 -0.159 47.8599 167.5766 -72.1848 -132.3347 -12.618 107.6206 0.6099 -179.8629 -178.9652 0.562 -58.277 -178.0189 61.142 121.2966 1.5548 -119.2843 -0.0542 -179.3075 179.8675 0.6142 0.0605 179.3139 -179.8074 -0.554 -150.3428 -29.6164 90.0401 30.4099 151.1363 -89.2072 -0.3095 179.2472 -179.3517 0.205 0.4029 -179.1245 179.4453 -0.082 89.5748 -150.8656 -29.9746 -89.466 30.0937 150.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14504 LenP2D= 44952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.47D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00035 0.00129 0.00162 0.00185 0.00220 0.00362 0.00681 0.00907 0.01015 0.01450 0.01509 0.01526 0.01567 0.01612 0.01728 0.01842 0.01892 0.02018 0.02038 0.02072 0.02076 0.02078 0.02087 0.02094 0.02108 0.02164 0.02341 0.04127 0.04246 0.04721 0.05452 0.05504 0.07060 0.07077 0.07095 0.07116 0.07155 0.07167 0.07179 0.07181 0.07240 0.07253 0.07270 0.07357 0.09318 0.09383 0.13115 0.13589 0.14981 0.15539 0.15927 0.15956 0.15974 0.15983 0.15994 0.16000 0.16000 0.16003 0.16004 0.16006 0.16008 0.16014 0.16021 0.16026 0.16047 0.16053 0.16087 0.16099 0.16196 0.16365 0.21746 0.22443 0.22969 0.23486 0.23494 0.23572 0.23753 0.24572 0.24965 0.25003 0.25032 0.25084 0.25329 0.25496 0.26163 0.28361 0.29267 0.29482 0.30630 0.32009 0.32381 0.32629 0.32679 0.32702 0.32765 0.32895 0.32937 0.32985 0.33220 0.33373 0.33453 0.33592 0.33611 0.33674 0.33733 0.33761 0.33766 0.33842 0.33870 0.33897 0.33903 0.33927 0.33934 0.33972 0.34022 0.34127 0.34160 0.34494 0.34954 0.35196 0.35207 0.35220 0.35636 0.37238 0.41507 0.41856 0.42595 0.43889 0.44726 0.45092 0.45105 0.45444 0.45693 0.46566 0.47727 0.51320 0.81972 RFO step: Lambda=-1.86179853D-08. 1 2 0.00088336 0.00000075 0.00000072 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D103 D104 D105 D106 D107 D108 D109 2.39280 2.87851 2.94145 2.08945 2.08591 2.69772 2.70043 2.90049 2.10046 2.08295 2.67666 2.87684 2.67550 2.87569 2.85234 2.70857 2.69738 2.66919 2.87335 2.67675 2.88001 2.67339 2.07462 2.67444 2.07472 2.87161 2.09256 2.08508 2.09050 2.09186 2.09012 2.08512 2.67841 2.67076 2.86915 2.07390 2.07411 2.08564 2.08489 2.08965 2.08502 2.08623 2.09338 2.08750 2.08705 2.09337 2.09215 2.08528 2.08876 1.96077 1.93180 1.94100 1.89438 1.87394 1.85788 2.10822 2.09459 2.08006 1.98129 1.89975 1.95145 1.83785 1.94220 1.84173 2.08797 2.12016 2.07503 2.08677 2.11743 2.07893 2.07414 2.11244 2.09641 2.09259 2.11453 2.07234 2.07332 2.12811 2.08170 2.07605 2.14187 2.06455 2.12720 2.07599 2.08000 2.12808 2.07531 2.07979 2.05627 2.11442 2.11233 1.94906 1.93391 1.95846 1.87500 1.86568 1.87758 1.94671 1.96459 1.93361 1.85738 1.87713 1.88005 2.06012 2.10721 2.11563 2.13069 2.07226 2.08020 2.12897 2.07285 2.08134 1.93474 1.93082 1.95726 1.89757 1.85553 1.88514 1.96419 1.92456 1.94976 1.87661 1.87900 1.86539 1.94584 1.94663 1.93989 1.88527 1.87064 1.87198 1.93887 1.94757 1.94327 1.87750 1.86792 1.88527 1.57656 -1.53732 -0.54418 2.62512 -2.60561 0.56370 2.89463 0.85408 -1.17365 -1.24657 2.99606 0.96833 0.75527 -1.28528 2.97017 -3.10755 0.04289 0.00656 -3.12618 3.10569 -0.04819 -0.00864 3.12067 -0.66234 2.57072 1.41406 -1.63606 -2.88208 0.35098 -0.00420 3.13830 3.12877 -0.01191 1.12145 -3.07218 -0.97304 -2.01136 0.07820 2.17734 0.00850 -3.13692 -3.12108 0.01669 -1.12917 0.95725 3.06353 2.00020 -2.19657 -0.09029 -0.91567 2.13327 2.20475 -1.02951 -3.12025 0.00962 0.04232 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0.00014 -0.00102 -0.00104 -0.00097 -0.00124 -0.00126 -0.00119 0.00048 0.00058 0.00037 0.00046 -0.00012 -0.00011 -0.00001 0.00000 0.00014 0.00004 0.00003 -0.00007 0.00002 0.00010 0.00001 0.00009 -0.00054 -0.00051 -0.00057 -0.00054 -0.00051 -0.00057 -0.00006 -0.00011 0.00004 -0.00002 -0.00078 -0.00081 -0.00082 -0.00088 -0.00091 -0.00092 -0.00005 -0.00010 0.00000 -0.00004 -0.00004 0.00000 0.00009 0.00013 -0.00011 -0.00013 -0.00012 -0.00016 -0.00018 -0.00017 -0.00004 -0.00012 -0.00013 -0.00021 0.00006 0.00012 0.00015 0.00021 -0.00091 -0.00085 -0.00095 -0.00100 -0.00094 -0.00104 0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00009 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 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-0.00006 -0.00011 -0.00066 -0.00065 -0.00065 -0.00051 -0.00049 -0.00049 0.00005 -0.00003 0.00026 0.00017 -0.00227 -0.00229 -0.00216 -0.00248 -0.00250 -0.00237 0.00054 0.00044 0.00053 0.00043 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00025 0.00001 -0.00027 -0.00001 0.00005 0.00001 0.00006 -0.00036 -0.00028 -0.00031 -0.00038 -0.00030 -0.00033 -0.00006 -0.00011 0.00020 0.00014 -0.00137 -0.00142 -0.00146 -0.00164 -0.00168 -0.00173 -0.00003 -0.00008 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00009 0.00037 0.00035 0.00037 0.00032 0.00030 0.00032 -0.00005 -0.00010 -0.00017 -0.00022 0.00008 0.00013 0.00020 0.00026 -0.00225 -0.00216 -0.00223 -0.00238 -0.00228 -0.00236 2.39284 2.87851 2.94141 2.08945 2.08590 2.69770 2.70043 2.90058 2.10049 2.08291 2.67668 2.87684 2.67550 2.87571 2.85226 2.70863 2.69741 2.66920 2.87336 2.67673 2.88005 2.67339 2.07463 2.67445 2.07473 2.87162 2.09257 2.08508 2.09052 2.09188 2.09009 2.08513 2.67842 2.67077 2.86913 2.07391 2.07411 2.08562 2.08488 2.08966 2.08504 2.08622 2.09337 2.08751 2.08705 2.09337 2.09213 2.08529 2.08878 1.96079 1.93170 1.94101 1.89443 1.87392 1.85792 2.10820 2.09458 2.08008 1.98128 1.89974 1.95154 1.83776 1.94219 1.84175 2.08795 2.12015 2.07505 2.08675 2.11743 2.07894 2.07409 2.11252 2.09638 2.09247 2.11456 2.07243 2.07330 2.12821 2.08162 2.07606 2.14189 2.06450 2.12721 2.07598 2.08000 2.12808 2.07531 2.07979 2.05626 2.11444 2.11232 1.94907 1.93390 1.95848 1.87502 1.86565 1.87758 1.94662 1.96469 1.93360 1.85736 1.87711 1.88011 2.06009 2.10724 2.11564 2.13073 2.07223 2.08019 2.12899 2.07283 2.08134 1.93475 1.93077 1.95724 1.89766 1.85550 1.88516 1.96414 1.92454 1.94980 1.87668 1.87894 1.86542 1.94583 1.94662 1.93990 1.88527 1.87064 1.87200 1.93891 1.94758 1.94323 1.87755 1.86791 1.88523 1.57670 -1.53728 -0.54405 2.62515 -2.60547 0.56373 2.89439 0.85397 -1.17383 -1.24688 2.99588 0.96808 0.75503 -1.28540 2.96998 -3.10774 0.04287 0.00647 -3.12611 3.10580 -0.04829 -0.00863 3.12047 -0.66292 2.57023 1.41341 -1.63663 -2.88277 0.35038 -0.00411 3.13835 3.12871 -0.01202 1.12078 -3.07283 -0.97369 -2.01186 0.07771 2.17685 0.00855 -3.13695 -3.12082 0.01686 -1.13143 0.95496 3.06137 1.99772 -2.19907 -0.09266 -0.91513 2.13371 2.20527 -1.02908 -3.12024 0.00961 0.04234 -3.11099 -3.13942 -0.03957 -0.01929 3.08056 -0.03419 3.11671 3.11883 -0.01347 1.18351 -2.99314 -0.88736 -1.96988 0.13665 2.24244 -0.01340 3.12056 -3.11512 0.01884 -0.50862 -2.60392 1.60752 2.59150 0.49619 -1.57555 0.00373 -3.11849 -3.13873 0.02224 -0.00598 3.11626 3.13953 -0.02141 -2.58474 -0.47562 1.61253 0.57686 2.68597 -1.50906 0.00250 3.13475 -3.11674 0.01552 0.02187 -3.11205 3.14099 0.00707 1.24874 -2.93927 -0.83134 -1.86978 0.22540 2.33333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005021 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.244421e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 8 3 4 23 24 5 6 8 25 26 11 14 12 15 8 9 10 17 19 18 20 13 27 13 28 21 29 30 31 32 33 34 17 18 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.2662 1.5232 1.5565 1.1057 1.1038 1.4276 1.429 1.5349 1.1115 1.1022 1.4164 1.5224 1.4158 1.5218 1.5094 1.4333 1.4274 1.4125 1.5205 1.4165 1.524 1.4147 1.0978 1.4153 1.0979 1.5196 1.1073 1.1034 1.1062 1.107 1.106 1.1034 1.4174 1.4133 1.5183 1.0975 1.0976 1.1037 1.1033 1.1058 1.1033 1.104 1.1078 1.1047 1.1044 1.1078 1.1071 1.1035 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 3 3 3 4 4 23 2 2 5 2 2 2 8 8 25 3 3 11 3 3 12 8 8 9 1 1 4 7 7 17 7 7 18 5 5 13 6 6 13 11 11 12 5 5 5 29 29 30 6 6 6 32 32 33 17 17 18 9 9 16 10 10 16 9 9 9 37 37 38 10 10 10 40 40 41 13 13 13 43 43 44 16 16 16 46 46 47 2 2 2 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 23 24 23 24 24 5 6 6 8 25 26 25 26 26 11 14 14 12 15 15 9 10 10 4 7 7 17 19 19 18 20 20 13 27 27 13 28 28 12 21 21 29 30 31 30 31 31 32 33 34 33 34 34 18 22 22 16 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.3437 110.6838 111.2109 108.5399 107.369 106.4487 120.7919 120.011 119.1784 113.5198 108.8477 111.8097 105.3009 111.2797 105.5235 119.6317 121.4761 118.8904 119.5629 121.3197 119.1137 118.8394 121.034 120.1155 119.8967 121.1539 118.7364 118.7922 121.9315 119.2729 118.9489 122.7201 118.2898 121.8795 118.9453 119.1751 121.9297 118.9066 119.1633 117.8155 121.1473 121.0276 111.6732 110.8048 112.2118 107.4298 106.8957 107.5774 111.5384 112.5628 110.7877 106.42 107.5519 107.7191 118.0362 120.7344 121.2166 122.0795 118.7318 119.1867 121.9809 118.7658 119.2519 110.8523 110.6277 112.1427 108.7229 106.3143 108.0106 112.54 110.2689 111.7128 107.5216 107.659 106.879 111.4887 111.5336 111.1473 108.0178 107.1798 107.2567 111.089 111.5878 111.3412 107.573 107.0241 108.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 4 4 23 23 24 24 3 3 3 23 23 23 24 24 24 2 2 6 6 2 2 5 5 2 2 25 25 26 26 3 3 14 14 3 3 3 11 11 11 3 3 15 15 3 3 3 12 12 12 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 7 17 17 17 7 7 20 20 7 7 7 18 18 18 5 5 27 27 6 6 28 28 11 11 11 12 12 12 18 18 22 22 17 17 22 22 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 21 21 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 5 6 5 6 5 6 8 25 26 8 25 26 8 25 26 11 14 11 14 12 15 12 15 1 7 1 7 1 7 13 27 13 27 29 30 31 29 30 31 13 28 13 28 32 33 34 32 33 34 1 4 1 4 17 19 17 19 18 20 18 20 16 35 16 35 37 38 39 37 38 39 16 36 16 36 40 41 42 40 41 42 12 21 12 21 11 21 11 21 43 44 45 43 44 45 9 35 9 35 10 36 10 36 46 47 48 46 47 90.3302 -88.0822 -31.1792 150.4084 -149.2902 32.2974 165.8502 48.9351 -67.2454 -71.4233 171.6616 55.4811 43.274 -73.6412 170.1783 -178.0496 2.4575 0.3758 -179.1171 177.9429 -2.7608 -0.4951 178.8012 -37.9495 147.2912 81.0199 -93.7394 -165.1311 20.1096 -0.2409 179.8116 179.2651 -0.6824 64.2543 -176.0229 -55.751 -115.2423 4.4805 124.7524 0.4869 -179.7321 -178.825 0.956 -64.6966 54.8464 175.5272 114.6028 -125.8542 -5.1734 -52.4638 122.2271 126.3228 -58.9864 -178.7773 0.5509 2.4247 -178.2471 -179.8765 -2.2526 -1.1053 176.5186 -1.9583 178.5713 178.6953 -0.7751 67.8309 -171.4783 -50.824 -112.844 7.8468 128.5011 -0.7646 178.8012 -178.4945 1.0714 -29.0631 -149.1128 92.1881 148.5756 28.526 -90.1732 0.2155 -178.6714 -179.8371 1.2759 -0.3401 178.5482 179.8794 -1.2323 -148.1155 -27.2713 92.3703 33.0334 153.8775 -86.4809 0.1456 179.6137 -178.5662 0.9018 1.2486 -178.3152 179.954 0.3902 71.6764 -168.2841 -47.5045 -106.9942 13.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821501 0.000000 4.261743 1.504512 0.000000 2.397902 1.534077 2.506616 0.000000 5.293799 2.531382 1.410572 3.330536 0.000000 4.912978 2.531564 1.411053 3.366375 2.431258 0.000000 2.377941 3.850049 5.029576 2.531819 5.705338 5.840807 0.000000 1.210624 2.530326 3.850100 1.514522 4.731352 4.625272 1.495722 0.000000 3.239050 4.826165 5.857450 3.399888 6.621074 6.430949 1.406522 2.514981 0.000000 3.279181 4.514122 5.683758 3.354593 6.085967 6.710389 1.407270 2.511227 2.438662 0.000000 6.601907 3.818967 2.438973 4.562441 1.401709 2.801711 6.954762 6.024137 7.755612 7.363825 0.000000 6.302021 3.818736 2.438654 4.588296 2.800595 1.401790 7.065656 5.941433 7.594677 7.885109 2.419143 0.000000 7.037200 4.328156 2.823647 5.085327 2.432752 2.433452 7.559022 6.544375 8.195036 8.177735 1.400487 1.400507 0.000000 5.352788 2.947835 2.532905 3.528939 1.497921 3.815939 5.485684 4.720950 6.581306 5.514481 2.494096 4.298122 3.790439 0.000000 4.535188 2.948621 2.533179 3.601318 3.815404 1.497019 5.777917 4.498844 6.179386 6.862431 4.298323 2.493553 3.790164 5.066076 0.000000 5.058198 6.530006 7.546396 5.115386 7.974443 8.366599 2.804538 4.300252 2.431149 2.430530 9.109455 9.452920 9.795599 7.529229 8.372391 0.000000 4.522037 6.094383 7.074863 4.624703 7.697361 7.695744 2.427207 3.798496 1.400889 2.807011 8.793509 8.792053 9.297439 7.516250 7.516337 1.402152 0.000000 4.550035 5.851566 6.932758 4.591989 7.244955 7.930025 2.427772 3.795827 2.807943 1.400157 8.452330 9.043502 9.282966 6.607354 8.084824 1.402745 2.427752 0.000000 3.385941 4.894811 5.790673 3.602560 6.768470 6.037462 2.515757 2.909193 1.494432 3.808238 7.794956 7.172547 7.979329 7.049828 5.498572 3.799159 2.508979 4.302311 0.000000 3.456525 4.235102 5.423126 3.514005 5.641665 6.635803 2.514086 2.897958 3.806461 1.494489 6.971895 7.794239 7.946371 4.809489 6.970478 3.800042 4.301330 2.510182 5.028388 0.000000 8.520971 5.823455 4.318945 6.537157 3.802356 3.802682 8.975001 8.010448 9.546760 9.577761 2.511798 2.511581 1.495361 5.003873 5.003048 11.101225 10.598961 10.627580 9.285143 9.355232 0.000000 6.528149 7.993812 8.959097 6.567553 9.305640 9.776291 4.298801 5.794517 3.798552 3.797780 10.387621 10.809186 11.095750 8.793292 9.803178 1.494270 2.509615 2.509802 5.017471 5.018902 12.348143 0.000000 3.029335 1.108981 2.163997 2.177476 2.705973 3.387213 4.063919 2.845251 5.251388 4.410301 4.076634 4.554822 4.836532 2.606251 3.929493 6.657160 6.435196 5.772475 5.568308 3.772222 6.303867 8.097288 0.000000 2.504843 1.112626 2.170573 2.174715 3.407719 2.693764 4.154930 2.677834 5.026604 4.981415 4.572612 4.070817 4.843435 3.960224 2.570178 6.945392 6.380661 6.345033 4.873926 4.773337 6.310831 8.436317 1.750734 0.000000 2.973521 2.181229 2.677116 1.111207 3.619689 3.104003 2.942635 2.143439 3.362963 3.998213 4.625786 4.236240 4.886990 4.146265 3.160114 5.322750 4.593489 5.075450 3.181419 4.446859 6.265918 6.727344 3.096467 2.614100 0.000000 3.234691 2.183775 2.817798 1.108040 3.168020 3.869870 2.644222 2.172818 3.572992 3.083626 4.365951 4.896357 5.107523 3.034641 4.418246 4.823613 4.564780 4.195346 4.087210 3.164036 6.497695 6.195599 2.504019 3.095358 1.753900 0.000000 7.439920 4.688182 3.421692 5.359300 2.158403 3.888362 7.624175 6.804082 8.465999 7.875479 1.086652 3.403827 2.156725 2.684976 5.384932 9.604947 9.411946 8.887870 8.627039 7.389667 2.715619 10.813179 4.778682 5.515958 5.494632 4.987550 0.000000 6.962506 4.688058 3.421473 5.398871 3.887370 2.158145 7.803910 6.673970 8.203151 8.727272 3.403873 1.086777 2.156740 5.384857 2.684129 10.178621 9.410241 9.868914 7.607417 8.729456 2.715122 11.525150 5.493213 4.766062 4.905011 5.797969 4.301212 0.000000 5.119952 2.906817 2.850832 3.742618 2.154770 4.177746 5.568260 4.694137 6.792309 5.518672 3.231569 4.815256 4.444524 1.099536 5.281642 7.732348 7.772800 6.694205 7.306306 4.589790 5.686955 9.032032 2.197760 3.765766 4.546259 3.426386 3.456039 5.882358 0.000000 6.425168 4.037108 3.456175 4.557887 2.170510 4.601697 6.401703 5.753593 7.476361 6.301792 2.600065 4.810383 3.999362 1.097599 5.958928 8.227361 8.313215 7.280893 8.001961 5.542664 4.959853 9.401650 3.671349 5.036305 5.111589 3.942546 2.322289 5.875071 1.765739 0.000000 4.926428 2.923384 2.859543 3.008178 2.154445 4.181989 4.649323 4.119362 5.726576 4.583051 3.223438 4.813663 4.437575 1.098704 5.290108 6.503690 6.559406 5.594587 6.336169 3.985158 5.681594 7.731557 2.647584 4.019717 3.669944 2.249027 3.444358 5.881418 1.773445 1.766414 0.000000 4.286058 2.956520 2.873766 3.871490 4.190835 2.153438 5.932940 4.527265 6.451970 6.978012 4.812080 3.208063 4.425801 5.305890 1.100597 8.651110 7.836610 8.272973 5.817554 6.954877 5.657936 10.119181 3.762069 2.233805 3.684210 4.791878 5.878826 3.418693 5.293212 6.246134 5.601633 0.000000 3.914150 2.873682 2.839245 3.057314 4.171327 2.158067 4.964808 3.799093 5.210763 6.155815 4.822047 3.251204 4.461314 5.268031 1.098742 7.475465 6.537247 7.309609 4.434595 6.465388 5.714805 8.886216 3.950382 2.518835 2.420197 3.949907 5.889992 3.485277 5.531892 6.222489 5.263243 1.768722 0.000000 5.510990 4.036899 3.456792 4.611357 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2.608453 4.827614 4.022578 1.103377 6.021731 8.465930 8.736343 7.249028 8.699438 5.001403 5.001188 9.668697 3.705702 5.079750 5.223310 4.115268 2.316057 5.903339 1.782017 0.000000 5.170178 2.914302 2.888260 3.118805 2.194229 4.244163 4.810385 4.266176 6.159477 4.426903 3.305275 4.888564 4.542872 1.106247 5.365228 6.731554 6.966632 5.542889 7.001896 3.328519 5.819851 7.989182 2.529434 3.990766 3.828330 2.448165 3.526054 5.967918 1.778205 1.782822 0.000000 4.166814 3.039292 2.934284 3.934625 4.258613 2.185853 6.046678 4.566088 6.742711 6.983748 4.862087 3.240280 4.481697 5.400295 1.106962 8.870339 8.136245 8.339936 6.307203 6.861104 5.724365 10.378876 3.875666 2.327896 3.693475 4.867745 5.939010 3.434253 5.428740 6.334460 5.680019 0.000000 3.610372 2.882608 2.885853 3.039792 4.244183 2.197881 5.036941 3.722311 5.558783 6.082336 4.896286 3.316088 4.554560 5.363833 1.106045 7.711342 6.903510 7.333694 5.076684 6.236451 5.832784 9.178628 3.962566 2.505757 2.374046 3.942997 5.976017 3.539696 5.672136 6.297376 5.354258 1.772256 0.000000 5.283007 4.069885 3.481467 4.605089 4.636883 2.173721 6.797327 5.454304 7.336167 7.774554 4.830138 2.612294 4.026951 6.022444 1.103399 9.466706 8.669576 9.047590 6.789281 7.774526 5.004548 10.925552 5.068014 3.694855 3.969138 5.389339 5.906116 2.321893 6.338121 6.810291 6.295413 1.783127 1.784289 0.000000 5.123497 7.209601 8.334908 5.796181 9.085797 8.882769 3.440872 4.696996 2.165600 3.927730 10.222514 10.043455 10.685247 8.955605 8.520079 2.174949 1.097459 3.422327 2.708135 5.450040 12.033378 2.750498 7.480884 7.317721 5.817861 5.816067 10.893514 10.592441 9.221422 9.764655 8.002646 8.787624 7.487236 9.226077 0.000000 5.667183 6.404878 7.449621 5.293144 7.576782 8.568470 3.440185 4.723003 3.929544 2.169648 8.769044 9.623633 9.740982 6.754423 8.891912 2.172113 3.423392 1.097569 5.449188 2.693950 11.074171 2.757679 6.101265 6.991960 5.940138 4.680957 9.080309 10.514188 6.910481 7.280212 5.684761 9.121958 8.187508 9.856032 4.331432 0.000000 2.613105 5.349659 6.587767 4.375814 7.721930 6.874461 2.955222 3.045890 2.173654 4.271334 8.898450 8.184702 9.130346 7.944894 6.103863 4.461495 3.217065 4.852783 1.103674 5.426445 10.550972 5.694662 5.794541 4.981068 4.341441 5.034548 9.789387 8.605612 8.013003 8.967515 7.292892 6.089780 5.114389 6.790124 3.404320 5.923992 0.000000 4.067061 6.414281 7.479295 5.148686 8.511706 7.707833 3.484894 4.047455 2.170520 4.647631 9.584512 8.888370 9.780033 8.742538 7.014086 4.028416 2.612059 4.834705 1.103275 6.042405 11.116255 4.999749 6.943335 6.246305 4.891347 5.568146 10.426858 9.260406 8.997065 9.676324 7.974212 7.238883 5.931977 7.580468 2.321613 5.910190 1.793607 0.000000 2.890950 4.856795 5.805368 3.658673 6.908467 5.939518 2.867017 2.829299 2.191396 4.237250 7.929079 7.113163 8.046091 7.315893 5.245731 4.560320 3.323333 4.897630 1.105795 5.369404 9.381837 5.839754 5.541951 4.680624 3.237556 4.245156 8.823533 7.479025 7.614601 8.275005 6.663233 5.539540 4.159585 5.828007 3.557041 5.980929 1.768201 1.787296 0.000000 3.457149 3.234735 4.433985 2.880642 4.667965 5.704436 2.780589 2.697232 4.176885 2.197546 6.047048 6.865020 7.039570 3.890529 6.128623 4.620882 4.896793 3.408656 5.241614 1.103343 8.491446 5.937693 2.593917 3.809512 3.955859 2.616166 6.508626 7.825552 3.695913 4.727364 3.106518 6.116454 5.732994 7.210329 5.976132 3.690143 5.303857 6.220217 5.373695 0.000000 4.898783 4.915630 5.965898 4.312520 5.954902 7.267668 3.438191 4.029692 4.602948 2.169609 7.232860 8.328866 8.342552 4.920423 7.774617 4.037413 4.812314 2.646407 5.966824 1.103985 9.714889 5.035435 4.289822 5.564492 5.272671 3.734675 7.505420 9.317372 4.822063 5.485934 3.983624 7.848589 7.311446 8.830961 5.884986 2.402263 6.176282 6.769145 6.293262 1.780333 0.000000 4.560018 3.863055 4.633960 3.141513 4.525828 5.906371 3.148807 3.440655 4.438774 2.190664 5.720944 6.846675 6.796789 3.630135 6.576940 4.364231 4.891466 3.067508 5.671732 1.107767 8.129165 5.531728 3.463055 4.736582 3.992197 2.274001 6.010614 7.836639 3.879903 4.202591 2.560656 6.846634 6.148898 7.576463 5.970530 3.125903 6.060674 6.525557 5.694391 1.784952 1.776543 0.000000 8.867439 6.400993 4.907964 6.995339 4.617876 4.128644 9.512793 8.448227 10.358509 9.922475 3.419089 2.734873 2.181572 5.928768 5.122790 11.798674 11.443022 11.077449 10.333000 9.442595 1.104660 13.110536 7.028947 6.807712 6.538298 7.052693 3.736325 2.536699 6.626591 5.922991 6.559780 5.866094 5.825588 4.827732 12.156051 11.545323 10.657290 11.117745 9.383107 9.107438 10.350252 8.717290 0.000000 9.127474 6.405246 4.908740 7.026617 4.115287 4.631578 9.499132 8.549616 10.502490 9.652103 2.714449 3.436515 2.181950 5.095641 5.952268 11.635096 11.493063 10.757734 10.731132 8.956006 1.104419 12.890881 6.796372 7.031697 6.793492 6.851440 2.496795 3.763963 5.834904 4.789813 5.799205 6.627479 6.606660 5.956585 12.305378 11.065324 11.092108 11.570421 9.884737 8.679014 9.741269 8.122302 1.787384 0.000000 9.096597 6.389556 4.887969 7.308532 4.377980 4.346394 9.906910 8.751645 10.917694 10.207762 3.108775 3.065966 2.179653 5.541540 5.490136 12.313630 12.048553 11.439478 10.988739 9.500651 1.107763 13.668657 6.794469 6.777408 7.096143 7.377854 3.228601 3.153943 6.020190 5.437337 6.405610 5.959842 6.369213 5.372658 12.856510 11.829181 11.189079 11.878946 10.121824 9.029720 10.316357 8.815616 1.780534 1.781222 0.000000 6.931130 8.710953 9.903011 7.409391 10.355954 10.765605 4.878996 6.360699 4.264708 4.454366 11.561866 11.922422 12.315146 9.797141 10.679940 2.177284 2.955480 3.205563 5.357572 5.652803 13.675715 1.107118 8.632574 8.997818 7.769545 7.124054 12.032132 12.645865 9.949133 10.448286 8.745780 10.877095 9.756445 11.528956 2.959916 3.389144 5.810302 5.204233 6.254057 6.414608 5.521157 6.260682 13.971737 13.784768 14.481563 0.000000 7.221140 8.428576 9.457431 7.114769 9.683342 10.417970 4.892868 6.381122 4.651314 4.086115 10.803797 11.454441 11.657529 8.998126 10.575021 2.180765 3.464158 2.675029 5.983389 5.038734 12.942257 1.103485 8.295076 8.924311 7.511785 6.578452 11.139846 12.246958 9.253277 9.499764 7.903991 10.881808 9.722587 11.441849 3.808845 2.426580 6.599568 6.000758 6.675555 5.999719 4.818500 5.397800 13.284421 12.919336 13.784672 1.783563 0.000000 7.117233 8.629982 9.633330 7.177594 10.044823 10.389979 4.887666 6.367274 4.169933 4.569281 11.118420 11.424058 11.786199 9.613382 10.352814 2.179084 2.800896 3.358972 5.197323 5.850552 13.052950 1.105323 8.715474 9.015445 7.333617 6.792784 11.572028 12.092946 9.959707 10.202384 8.537637 10.724354 9.392732 11.109954 2.666535 3.646464 5.942381 4.925625 5.885558 6.725569 5.928344 6.185738 13.253349 13.108469 13.945062 1.778763 1.787168 0.000000 0.5827957 0.1185031 0.1073109 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14372 LenP2D= 44329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -889.347444687889 -889.488847812260 -0.141403124371 -889.747985922752 -0.259138110491 -888.689914795336 1.058071127415 -889.719518856557 -1.029604061221 -889.848525160569 -0.129006304011 -889.849298788532 -0.000773627963 -889.849626952206 -0.000328163674 -889.849664448107 -0.000037495902 -889.849927695556 -0.000263247449 -889.849935940314 -0.000008244758 -889.849931917716 0.000004022598 -889.849936885033 -0.000004967316 -889.849937052252 -0.000000167220 -889.849937054270 -0.000000002017 -889.849937054508 -0.000000000239 -889.849937054498 0.000000000010 -889.849937054 17 8.862873766583e+02 -5.496425528397e+03 2.005803288488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. -1.33908498e-01 5.27404379e-01 -8.09543014e-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 43 44 45 46 47 48 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001938327 -0.041508021 0.063114709 0.003515458 -0.005912950 0.011817629 0.001239878 0.000501655 0.004277790 0.006580357 0.005147419 -0.002509692 0.001557253 0.007133474 -0.000540290 0.003049238 -0.006395608 -0.001638758 -0.007414349 -0.000244700 -0.000841956 -0.002674733 0.036050742 -0.056558650 -0.000722942 -0.005576283 -0.002468633 0.000798596 0.006054998 0.001933436 -0.001247575 -0.002778320 0.000110879 -0.001860578 0.002472067 0.000232293 0.006689452 0.001309713 -0.006074249 -0.004595379 0.007046685 0.003877696 -0.003835952 -0.008697943 0.003846395 -0.005725049 0.003494143 -0.005738675 0.001156052 0.002631508 0.002636973 0.000814493 -0.003487421 -0.001193496 0.003901127 -0.013595963 0.000314624 0.003779039 0.005401616 0.011634480 0.009614638 0.001464065 -0.004994513 -0.010686140 0.003110989 -0.004832561 -0.001832382 0.000113614 -0.002990765 -0.001727160 0.003105965 -0.005042888 -0.001200776 -0.001076546 0.001070144 -0.002643609 -0.001829090 0.000414713 0.001913342 0.006249542 -0.001588696 0.003239244 -0.005280592 -0.002400529 -0.002158241 0.001186452 0.004698650 0.002960716 0.001981890 -0.002011311 -0.005564555 0.001478122 -0.000338447 -0.001522095 -0.002083304 0.003999289 -0.005231960 -0.002230798 -0.000338288 0.003571326 -0.000933498 -0.002532344 -0.002639810 -0.003979469 -0.004399510 -0.002430875 0.005879891 0.001496627 0.001748437 -0.000771016 0.001293317 -0.003094269 -0.000066399 -0.002573964 0.005270223 -0.000650782 -0.002955148 0.001524422 -0.000699569 0.002252785 -0.002835570 0.002685420 -0.001326131 0.005791350 0.001665603 -0.000491375 0.000746394 -0.004080301 -0.002106029 -0.000259632 0.004431401 -0.001472314 0.005133373 0.000435678 0.002065988 -0.004653133 -0.000795654 0.001538725 0.000099872 0.004283069 0.000718972 -0.000075843 -0.002641493 -0.003386904 0.063114709 0.009292604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.863193074860 -889.863336729508 -0.000143654648 -889.863337339128 -0.000000609621 -889.863484077036 -0.000146737907 -889.863491056820 -0.000006979784 -889.863487546180 0.000003510640 -889.863491391103 -0.000003844923 -889.863491535632 -0.000000144529 -889.863491536014 -0.000000000382 -889.863491536134 -0.000000000120 -889.863491536131 0.000000000003 -889.863491536 11 8.851044331557e+02 -5.445370708213e+03 1.981058818904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753669 -9.987329 -9.923538 -9.920786 -9.918840 -9.911740 -9.904812 -9.904759 -9.903965 -9.903437 -9.900776 -9.899290 -9.899259 -9.899207 -9.895180 -9.894736 -9.889530 -9.887873 -9.887275 -9.885727 -9.885232 -9.884432 -0.947755 -0.787329 -0.776067 -0.724983 -0.714469 -0.711121 -0.700198 -0.685845 -0.641196 -0.636028 -0.627140 -0.616248 -0.611986 -0.604873 -0.567275 -0.530402 -0.521187 -0.509765 -0.495822 -0.483887 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22.633187 22.639980 22.647631 22.648105 22.657435 22.667592 22.692878 22.709417 22.723034 22.724669 22.736148 22.817213 22.833641 41.566431 29.116642 15.955202 15.955216 15.955325 15.955996 15.952701 15.955311 15.955215 15.955091 15.956047 15.953629 15.955393 15.953683 15.954558 15.955920 15.956203 15.955646 15.953810 15.953802 15.956108 15.955508 15.955706 2.621580 1.493923 1.455950 1.475168 1.490510 1.506756 1.473702 1.499303 1.509225 1.363540 1.356175 1.496306 1.509439 1.498789 1.543824 1.536819 1.440274 1.424279 1.434489 1.427885 1.123979 1.136552 1.146676 1.251387 1.249155 1.106906 1.231659 1.345023 1.143366 1.081117 1.214999 1.249713 0.982300 1.023775 1.199026 1.060461 1.267119 1.139494 1.152968 1.165010 1.208942 1.265145 1.363974 1.266221 1.321239 1.315101 1.509970 1.359789 1.238250 1.441323 1.101998 1.457993 1.485584 1.304113 1.218092 1.171990 1.836666 1.684494 1.863487 1.405566 1.469407 1.444066 1.579178 1.084473 1.046214 1.542316 1.011646 1.199969 1.252568 1.112590 1.115445 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2.997377 3.082161 2.963030 2.988425 2.972172 2.964840 2.872460 2.910112 2.916957 3.028040 3.024719 2.823548 2.744554 2.590545 2.643984 2.617071 2.675952 2.729257 2.735249 2.673672 2.751771 2.734962 2.743734 2.821628 2.691403 2.703868 2.905614 2.929556 2.890764 2.805680 2.967702 2.978486 2.720336 2.721883 2.694282 2.660198 2.659157 2.706867 2.714253 2.715793 2.678290 2.776923 2.942707 2.959491 2.892901 5.213912 57.414261 57.411130 57.416445 57.417006 57.406029 57.413099 57.412123 57.394154 57.395981 57.399642 57.391273 57.393441 57.397573 57.390090 57.388220 57.396132 57.396265 57.393937 57.394739 57.387031 57.388104 105.842617 8.851044331557D+02 PT25313.700S Mon Mar 5 22:30:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.154680 -0.554966 0.223840 -0.578911 0.359751 0.341535 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13254 0.85912 0.97553 0.88023 1.34963 1.02237 0.99116 0.44328 0.25908 0.29736 1.17422 0.81412 0.71522 0.74422 0.85132 0.95236 0.88006 0.08562 0.19864 0.15435 1.17437 0.81383 0.74578 0.47574 0.87075 0.90828 0.80726 -0.05117 -0.08763 0.11991 1.17429 0.81404 0.72714 0.66556 0.85927 0.92216 0.88999 0.08177 0.23871 0.17155 1.17440 0.81387 0.75464 0.40218 0.88062 0.89991 0.79469 -0.02244 -0.19612 0.15376 1.17441 0.81385 0.75386 0.41459 0.88473 0.89423 0.79498 -0.05163 -0.13196 0.13230 1.17432 0.81378 0.74532 0.50200 0.87812 0.90602 0.82880 -0.02352 -0.06673 0.17047 1.17466 0.81365 0.78594 0.45696 0.93846 0.77817 0.72599 0.06037 0.08404 0.12319 1.17443 0.81383 0.75751 0.40891 0.88111 0.89704 0.78428 -0.08324 -0.11004 0.12070 1.17442 0.81383 0.75497 0.42010 0.88934 0.89218 0.78673 -0.02230 -0.15953 0.12403 1.17437 0.81396 0.74781 0.56968 0.88512 0.92389 0.81171 0.19644 0.25380 0.25170 1.17437 0.81396 0.74770 0.57136 0.88744 0.91970 0.81414 0.20848 0.22074 0.25790 1.17442 0.81402 0.75747 0.38232 0.86699 0.91963 0.78800 -0.05177 -0.25054 0.11847 1.17419 0.81425 0.72159 0.74324 0.91702 0.89429 0.91723 0.22807 0.21058 0.23210 1.17419 0.81427 0.72183 0.74005 0.92917 0.87632 0.92517 0.24559 0.17339 0.24929 1.17444 0.81400 0.76043 0.37863 0.87519 0.91368 0.77872 -0.06337 -0.22712 0.11007 1.17436 0.81395 0.74737 0.57959 0.89283 0.91355 0.81700 0.19630 0.18874 0.26287 1.17436 0.81396 0.74776 0.57281 0.89123 0.91967 0.81211 0.17144 0.25254 0.25579 1.17418 0.81428 0.72236 0.73648 0.92981 0.86771 0.93781 0.23080 0.16581 0.23967 1.17419 0.81425 0.72076 0.75437 0.91651 0.90523 0.90998 0.22285 0.21227 0.20914 1.17420 0.81432 0.72347 0.72894 0.88723 0.93062 0.91199 0.17546 0.25068 0.22013 1.17419 0.81431 0.72332 0.73195 0.88586 0.92688 0.91990 0.17031 0.24473 0.22301 0.51570 0.26291 0.51091 0.22867 0.50502 0.24230 0.51548 0.23121 0.51771 0.24969 0.51752 0.24960 0.50848 0.25963 0.51266 0.25287 0.51150 0.26632 0.50800 0.25361 0.51020 0.25938 0.51273 0.25791 0.51645 0.24474 0.51670 0.24513 0.50502 0.22830 0.51299 0.26632 0.50865 0.27002 0.51122 0.25242 0.51041 0.25364 0.50857 0.26267 0.51031 0.26710 0.51075 0.26742 0.50737 0.25959 0.50671 0.25758 0.51128 0.26393 0.50855 0.26302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.210308 -0.570111 0.222894 -0.544465 0.344482 0.320651 0.071430 0.058564 0.355456 0.326237 -0.628473 -0.615782 0.480987 -0.852561 -0.849268 0.485331 -0.586567 -0.611672 -0.818908 -0.839548 -0.817030 -0.814471 0.221389 0.260421 0.252676 0.253304 0.232603 0.232878 0.231890 0.234472 0.222184 0.238390 0.230424 0.229353 0.238805 0.238168 0.266683 0.220690 0.221331 0.236368 0.235955 0.228766 0.222584 0.221828 0.233038 0.235717 0.224790 0.228427 0.00000 -3.50234663e-01 8.19970151e-01 -6.84375843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8902 2.0842 -1.7395 2.8569 -118.3507 -126.5710 -137.3841 -3.6181 3.0430 7.3620 9.0846 0.8642 -9.9488 -3.6181 3.0430 7.3620 -57.5222 18.1379 18.8442 0.1831 10.1638 -48.7339 -2.1273 5.9431 -5.4053 -10.7279 -10446.2734 -1981.0354 -751.2633 -192.5458 -58.9913 -172.5747 -10.1008 -62.5900 -19.8402 -2058.1376 -2013.6404 -472.1295 18.0481 -20.1869 -66.1431 0 -889.8634915 5.131E-9 9.992E-6 6.7541662,0.6425456,-7.3967118,-2.6899474,2.2623686,5.4734362 C01 [X(C21H26O1)] -0.3502347 0.8199702 -0.6843758 @ 0.000004501 -0.000022251 0.000014945 -0.000012772 -0.000012287 0.000004795 0.000008519 0.000014595 -0.000003673 0.000039536 0.000021943 -0.000001140 -0.000016897 -0.000001583 -0.000006672 0.000004182 -0.000007891 0.000001186 0.000023230 0.000035543 0.000027765 -0.000041427 0.000010330 -0.000025329 -0.000002091 -0.000028682 0.000001328 -0.000003102 -0.000009020 -0.000023180 0.000005386 -0.000009241 0.000005922 -0.000004545 0.000003299 0.000001353 0.000004989 0.000002419 -0.000000229 0.000004970 -0.000008485 0.000002367 -0.000005618 -0.000002880 -0.000006829 -0.000017376 0.000005989 -0.000005162 0.000013875 0.000003223 -0.000001113 0.000005275 -0.000002910 -0.000001084 -0.000023866 -0.000020446 0.000001737 -0.000008038 0.000017202 0.000014666 0.000003145 -0.000004259 0.000000694 0.000003669 -0.000002841 0.000008834 0.000010944 0.000004131 -0.000003028 -0.000006512 0.000005909 -0.000006116 0.000001605 -0.000006242 -0.000002607 -0.000004581 -0.000011231 0.000004032 0.000001280 0.000003098 -0.000000112 0.000002884 -0.000004442 -0.000000144 -0.000003637 -0.000004418 0.000005872 0.000004086 0.000000780 0.000000795 -0.000004304 0.000003981 0.000001838 0.000002409 -0.000004508 0.000001474 -0.000004119 0.000001991 0.000005725 0.000000677 0.000000217 -0.000005491 -0.000003431 -0.000001770 -0.000000616 0.000000349 0.000005589 0.000005405 0.000008213 0.000007866 -0.000006561 -0.000003117 0.000008870 -0.000005413 0.000002976 0.000001249 -0.000003886 0.000004674 0.000000396 0.000004968 -0.000001473 0.000002049 -0.000003385 0.000003068 -0.000005642 0.000000304 -0.000000175 -0.000003761 0.000000542 -0.000001272 0.000001732 -0.000000422 0.000001179 -0.000000317 0.000001664 0.000000577 0.000003353 -0.000001838 0.000000313 0.000005788 -0.000001144 0.000001844 0.000003566 -0.000003037 268.22409999999985 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264870 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11691.inp" -scrdir="/scratch/" chk=000264870-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 000264870 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000024 0.138450 0.025060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.361549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.3439422880 272 632 272 80 80 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922230 0.000000 4.318510 1.523241 0.000000 2.428279 1.556547 2.558481 0.000000 5.446514 2.566050 1.427573 3.419856 0.000000 4.841150 2.557297 1.429006 3.389981 2.463566 0.000000 2.420546 3.907911 5.154013 2.619498 5.868911 5.959235 0.000000 1.266214 2.585632 3.919585 1.534874 4.852051 4.646668 1.509391 0.000000 3.041129 5.069445 6.259953 3.718309 7.085511 6.855821 1.433311 2.533718 0.000000 3.556985 4.397070 5.566901 3.241994 5.963710 6.603971 1.427391 2.556792 2.478882 0.000000 6.715151 3.860406 2.458398 4.644100 1.416426 2.824629 7.134530 6.133832 8.281217 7.241084 0.000000 6.241244 3.853799 2.458255 4.620877 2.823586 1.415817 7.206139 5.973902 8.086967 7.766843 2.423392 0.000000 7.080832 4.392523 2.869680 5.165889 2.474714 2.475267 7.748488 6.637877 8.753506 8.073767 1.414698 1.415252 0.000000 5.645052 3.002777 2.573918 3.670552 1.522356 3.873406 5.677842 4.912978 7.026207 5.420372 2.531286 4.345298 3.850530 0.000000 4.338226 2.982634 2.572654 3.610741 3.871270 1.521752 5.870024 4.476664 6.532471 6.795433 4.345775 2.533142 3.852359 5.146349 0.000000 5.131341 6.641923 7.769703 5.282679 8.234594 8.622593 2.856398 4.365608 2.475977 2.474750 9.421775 9.755354 10.144125 7.773595 8.607947 0.000000 4.399300 6.306340 7.459235 4.904784 8.145242 8.122321 2.449411 3.824677 1.412473 2.830277 9.321031 9.299406 9.870369 7.931953 7.882936 1.417356 0.000000 4.761585 5.799017 6.912407 4.573200 7.225838 7.928341 2.449718 3.843701 2.832262 1.416472 8.446654 9.043617 9.302509 6.596018 8.108222 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2.180669 2.160337 3.431228 2.719010 4.161540 2.678510 5.158944 4.889136 4.606083 4.111260 4.906328 3.995637 2.603259 7.003273 6.494476 6.291348 5.173347 4.621702 6.398349 8.518236 1.769780 0.000000 2.834654 2.185442 2.714386 1.111517 3.706271 3.095893 3.099749 2.119367 3.857341 3.939044 4.700122 4.241426 4.950041 4.293768 3.124916 5.630919 5.063903 5.139441 3.965536 4.168897 6.352504 7.080298 3.086715 2.575418 0.000000 3.320216 2.216448 2.897343 1.102248 3.305989 3.915396 2.707827 2.190612 3.903042 2.872738 4.496062 4.952376 5.222736 3.245069 4.441017 4.971097 4.857103 4.108982 4.623308 2.660936 6.637627 6.375132 2.510330 3.090519 1.762446 0.000000 7.600064 4.735480 3.447957 5.454288 2.171794 3.922455 7.817889 6.935820 9.011052 7.751604 1.097841 3.420360 2.172752 2.708981 5.443593 9.929029 9.961442 8.880183 9.489028 6.826333 2.757268 11.192756 4.815575 5.555291 5.588303 5.135634 0.000000 6.840801 4.726171 3.448002 5.419445 3.921467 2.170869 7.934957 6.682276 8.690762 8.613666 3.420243 1.097896 2.173167 5.443174 2.712121 10.489480 9.925938 9.875462 8.441675 8.315810 2.755131 11.906735 5.550737 4.812146 4.889461 5.838173 4.329943 0.000000 5.569683 3.054427 2.935574 3.984188 2.188356 4.263692 5.838248 5.006836 7.236146 5.559940 3.244518 4.868074 4.487496 1.107336 5.400425 8.004040 8.174404 6.776860 7.944880 4.321269 5.732623 9.312164 2.336802 3.882525 4.767241 3.732209 3.437593 5.945690 0.000000 6.723746 4.089942 3.482169 4.671777 2.174452 4.637650 6.583966 5.934805 7.923726 6.188749 2.608453 4.827614 4.022578 1.103377 6.021731 8.465930 8.736343 7.249028 8.699438 5.001403 5.001188 9.668697 3.705702 5.079750 5.223310 4.115268 2.316057 5.903339 1.782018 0.000000 5.170178 2.914302 2.888261 3.118804 2.194229 4.244163 4.810384 4.266176 6.159477 4.426903 3.305275 4.888564 4.542873 1.106248 5.365228 6.731554 6.966631 5.542888 7.001896 3.328518 5.819851 7.989181 2.529434 3.990766 3.828330 2.448165 3.526055 5.967918 1.778205 1.782823 0.000000 4.166814 3.039292 2.934284 3.934625 4.258614 2.185853 6.046678 4.566088 6.742711 6.983748 4.862086 3.240281 4.481697 5.400295 1.106962 8.870339 8.136245 8.339935 6.307203 6.861104 5.724365 10.378875 3.875666 2.327897 3.693476 4.867745 5.939010 3.434253 5.428740 6.334460 5.680019 0.000000 3.610373 2.882608 2.885853 3.039793 4.244183 2.197881 5.036941 3.722312 5.558783 6.082337 4.896286 3.316088 4.554560 5.363834 1.106045 7.711343 6.903511 7.333694 5.076684 6.236451 5.832784 9.178629 3.962567 2.505757 2.374047 3.942997 5.976017 3.539696 5.672137 6.297376 5.354258 1.772255 0.000000 5.283007 4.069885 3.481467 4.605089 4.636883 2.173721 6.797327 5.454305 7.336167 7.774554 4.830138 2.612294 4.026950 6.022444 1.103399 9.466707 8.669577 9.047589 6.789281 7.774526 5.004547 10.925552 5.068014 3.694855 3.969138 5.389339 5.906115 2.321892 6.338121 6.810291 6.295413 1.783127 1.784289 0.000000 5.123497 7.209601 8.334908 5.796181 9.085796 8.882768 3.440872 4.696995 2.165599 3.927729 10.222513 10.043455 10.685247 8.955606 8.520079 2.174950 1.097459 3.422327 2.708135 5.450040 12.033378 2.750499 7.480884 7.317720 5.817861 5.816066 10.893514 10.592441 9.221422 9.764655 8.002645 8.787624 7.487236 9.226077 0.000000 5.667183 6.404878 7.449621 5.293144 7.576782 8.568470 3.440185 4.723003 3.929544 2.169648 8.769045 9.623633 9.740982 6.754424 8.891913 2.172113 3.423391 1.097570 5.449188 2.693951 11.074171 2.757679 6.101265 6.991960 5.940138 4.680957 9.080310 10.514188 6.910482 7.280213 5.684761 9.121958 8.187509 9.856032 4.331432 0.000000 2.613105 5.349659 6.587767 4.375814 7.721929 6.874461 2.955222 3.045890 2.173653 4.271333 8.898450 8.184702 9.130346 7.944894 6.103863 4.461495 3.217065 4.852782 1.103674 5.426445 10.550972 5.694662 5.794541 4.981068 4.341441 5.034547 9.789387 8.605611 8.013002 8.967515 7.292891 6.089779 5.114390 6.790125 3.404320 5.923991 0.000000 4.067061 6.414281 7.479294 5.148685 8.511705 7.707833 3.484894 4.047455 2.170519 4.647631 9.584512 8.888370 9.780032 8.742539 7.014086 4.028415 2.612059 4.834705 1.103275 6.042405 11.116255 4.999748 6.943335 6.246305 4.891347 5.568145 10.426857 9.260406 8.997065 9.676324 7.974211 7.238882 5.931977 7.580469 2.321612 5.910190 1.793608 0.000000 2.890950 4.856795 5.805367 3.658673 6.908467 5.939517 2.867017 2.829299 2.191396 4.237250 7.929079 7.113163 8.046091 7.315894 5.245732 4.560320 3.323334 4.897630 1.105796 5.369404 9.381837 5.839754 5.541951 4.680623 3.237556 4.245156 8.823533 7.479024 7.614601 8.275005 6.663232 5.539540 4.159585 5.828007 3.557041 5.980929 1.768202 1.787296 0.000000 3.457150 3.234735 4.433985 2.880642 4.667965 5.704436 2.780589 2.697232 4.176886 2.197547 6.047048 6.865021 7.039571 3.890529 6.128624 4.620883 4.896793 3.408656 5.241614 1.103342 8.491446 5.937693 2.593918 3.809512 3.955859 2.616166 6.508627 7.825552 3.695912 4.727365 3.106518 6.116454 5.732995 7.210329 5.976132 3.690143 5.303857 6.220217 5.373696 0.000000 4.898782 4.915629 5.965897 4.312519 5.954901 7.267667 3.438191 4.029691 4.602948 2.169609 7.232859 8.328866 8.342552 4.920423 7.774617 4.037413 4.812314 2.646407 5.966823 1.103984 9.714888 5.035435 4.289821 5.564491 5.272670 3.734674 7.505420 9.317371 4.822062 5.485933 3.983623 7.848588 7.311446 8.830960 5.884986 2.402264 6.176281 6.769144 6.293261 1.780332 0.000000 4.560019 3.863056 4.633960 3.141513 4.525827 5.906370 3.148807 3.440655 4.438774 2.190664 5.720944 6.846675 6.796789 3.630136 6.576940 4.364232 4.891466 3.067508 5.671731 1.107767 8.129165 5.531728 3.463055 4.736582 3.992196 2.274001 6.010614 7.836639 3.879903 4.202591 2.560656 6.846634 6.148899 7.576462 5.970530 3.125904 6.060674 6.525556 5.694391 1.784952 1.776542 0.000000 8.867439 6.400993 4.907965 6.995340 4.617876 4.128645 9.512793 8.448228 10.358509 9.922475 3.419089 2.734873 2.181572 5.928768 5.122790 11.798675 11.443022 11.077448 10.333001 9.442595 1.104660 13.110536 7.028947 6.807713 6.538298 7.052693 3.736325 2.536700 6.626592 5.922991 6.559781 5.866095 5.825588 4.827732 12.156051 11.545323 10.657290 11.117745 9.383107 9.107438 10.350252 8.717290 0.000000 9.127474 6.405246 4.908740 7.026617 4.115288 4.631578 9.499132 8.549616 10.502489 9.652103 2.714449 3.436514 2.181950 5.095641 5.952269 11.635096 11.493062 10.757733 10.731132 8.956005 1.104419 12.890880 6.796372 7.031697 6.793492 6.851440 2.496794 3.763964 5.834904 4.789812 5.799205 6.627480 6.606660 5.956585 12.305377 11.065324 11.092108 11.570421 9.884737 8.679014 9.741269 8.122302 1.787384 0.000000 9.096597 6.389556 4.887969 7.308532 4.377980 4.346394 9.906909 8.751645 10.917694 10.207763 3.108775 3.065966 2.179653 5.541540 5.490136 12.313630 12.048553 11.439477 10.988739 9.500651 1.107763 13.668657 6.794469 6.777408 7.096143 7.377854 3.228601 3.153943 6.020191 5.437337 6.405610 5.959842 6.369213 5.372658 12.856509 11.829181 11.189078 11.878946 10.121824 9.029720 10.316356 8.815616 1.780534 1.781222 0.000000 6.931130 8.710954 9.903012 7.409391 10.355954 10.765605 4.878996 6.360699 4.264709 4.454366 11.561866 11.922423 12.315146 9.797142 10.679941 2.177285 2.955480 3.205563 5.357572 5.652804 13.675715 1.107119 8.632574 8.997818 7.769545 7.124054 12.032133 12.645866 9.949133 10.448286 8.745780 10.877095 9.756446 11.528956 2.959917 3.389144 5.810302 5.204233 6.254057 6.414608 5.521157 6.260682 13.971738 13.784768 14.481563 0.000000 7.221140 8.428577 9.457431 7.114769 9.683342 10.417970 4.892868 6.381122 4.651314 4.086116 10.803797 11.454441 11.657530 8.998127 10.575022 2.180765 3.464158 2.675030 5.983388 5.038735 12.942257 1.103485 8.295077 8.924311 7.511785 6.578453 11.139847 12.246959 9.253278 9.499765 7.903991 10.881809 9.722588 11.441850 3.808845 2.426580 6.599568 6.000758 6.675555 5.999720 4.818501 5.397801 13.284421 12.919337 13.784672 1.783563 0.000000 7.117233 8.629982 9.633330 7.177593 10.044822 10.389978 4.887665 6.367273 4.169933 4.569280 11.118420 11.424058 11.786198 9.613382 10.352814 2.179083 2.800895 3.358972 5.197322 5.850552 13.052949 1.105322 8.715474 9.015444 7.333616 6.792784 11.572028 12.092945 9.959706 10.202384 8.537636 10.724353 9.392732 11.109954 2.666535 3.646463 5.942381 4.925625 5.885557 6.725569 5.928344 6.185737 13.253348 13.108468 13.945062 1.778764 1.787167 0.000000 C21H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,14,15,19,20,2,4,11,12,17,18,13,16,5,6,9,10,3,8,7,1/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:48O1CC3CC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;;s1s4s7;s7;s7;s5;s6;s11s12;s5;s6;;s9s16;s10s16;s9;s10;s13;s16;s2;s2;s4;s4;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5827957 0.1185031 0.1073109 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= 17020 NPrTT= 85618 LenC2= 14372 LenP2D= 44329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -889.386796068770 -889.557644138350 -0.170848069580 -889.705521810877 -0.147877672527 -887.949610658619 1.755911152258 -889.640843343747 -1.691232685128 -889.853230376390 -0.212387032643 -889.861335267198 -0.008104890808 -889.863086800957 -0.001751533759 -889.863387929247 -0.000301128291 -889.863395854091 -0.000007924844 -889.863496294049 -0.000100439958 -889.863505191534 -0.000008897485 -889.863499796936 0.000005394598 -889.863506138607 -0.000006341670 -889.863506379892 -0.000000241285 -889.863506383494 -0.000000003602 -889.863506383525 -0.000000000031 -889.863506383532 -0.000000000006 -889.863506384 18 8.851043439970e+02 -5.445370593439e+03 1.981058800770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.70D+02 7.50D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.29D+02 1.96D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.76D-01 4.14D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.67D-05 6.02D-04. 75 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.51D-09 5.92D-06. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.18D-13 7.81D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.31D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.85D-15 Solved reduced A of dimension 658 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.668 6.110 241.602 0.483 4.065 155.188 470.668 14.961 479.956 -0.891 -2.063 285.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7113.800S Mon Mar 5 23:00:09 2018 -18.75367 -9.98733 -9.92353 -9.92079 -9.91884 -9.91173 -9.90481 -9.90476 -9.90397 -9.90344 -9.90078 -9.89929 -9.89926 -9.89922 -9.89518 -9.89474 -9.88953 -9.88787 -9.88727 -9.88573 -9.88523 -9.88443 -0.94775 -0.78733 -0.77607 -0.72498 -0.71447 -0.71112 -0.70020 -0.68585 -0.64120 -0.63603 -0.62714 -0.61625 -0.61199 -0.60488 -0.56728 -0.53040 -0.52118 -0.50977 -0.49582 -0.48389 -0.44408 -0.44056 -0.43077 -0.41903 -0.39868 -0.39069 -0.38647 -0.38055 -0.37748 -0.37261 -0.37186 -0.36569 -0.36228 -0.36148 -0.36072 -0.35845 -0.35517 -0.35235 -0.35064 -0.34933 -0.34444 -0.33653 -0.33195 -0.32196 -0.31759 -0.31354 -0.30368 -0.29917 -0.29612 -0.29099 -0.28261 -0.27930 -0.27818 -0.21687 -0.21483 -0.20336 -0.20200 -0.19136 -0.08199 -0.03542 -0.02485 -0.02245 -0.02020 0.05375 0.08013 0.08528 0.08788 0.09305 0.09546 0.09875 0.10519 0.10781 0.11283 0.11820 0.12381 0.13386 0.13439 0.14032 0.14363 0.14971 0.15409 0.15468 0.15928 0.16071 0.16413 0.16466 0.16837 0.17050 0.17181 0.17571 0.17828 0.18274 0.18371 0.18805 0.19000 0.19269 0.20695 0.20936 0.22102 0.22400 0.23245 0.24264 0.24487 0.24730 0.25220 0.25784 0.26167 0.26349 0.26757 0.27328 0.27386 0.27999 0.28863 0.29428 0.29616 0.30077 0.30596 0.31014 0.32013 0.32420 0.32546 0.33130 0.34115 0.34900 0.35412 0.36674 0.36882 0.37342 0.38319 0.38810 0.39146 0.39410 0.39850 0.40103 0.40215 0.40801 0.41685 0.41896 0.42670 0.42975 0.43136 0.43834 0.43988 0.45333 0.45899 0.46893 0.47018 0.47188 0.47448 0.47952 0.48664 0.49365 0.50297 0.50551 0.50756 0.52741 0.54779 0.56156 0.56790 0.57256 0.59036 0.60329 0.60843 0.62176 0.63246 0.64844 0.65552 0.66230 0.68265 0.71043 0.73508 0.76226 0.76873 0.78145 0.78475 0.78882 0.81409 0.82780 0.84384 0.85249 0.86660 0.88119 0.89072 0.90223 0.91310 0.92462 0.92943 0.95570 0.96730 0.98673 1.00599 1.01119 1.01924 1.02966 1.04071 1.06128 1.06435 1.07206 1.08214 1.08930 1.10008 1.10629 1.10743 1.12113 1.12578 1.12836 1.15857 1.15984 1.18958 1.19461 1.20784 1.21760 1.22099 1.23260 1.25429 1.27087 1.27541 1.28490 1.29960 1.31151 1.32785 1.33279 1.34784 1.39760 1.42051 1.43198 1.51740 1.72302 22.30487 22.36389 22.53419 22.55896 22.59425 22.60601 22.61626 22.62695 22.63318 22.63998 22.64763 22.64810 22.65743 22.66759 22.69287 22.70942 22.72303 22.72467 22.73615 22.81722 22.83364 41.56643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.210317 -0.569957 0.222700 -0.544499 0.344546 0.320648 0.071396 0.058537 0.355400 0.326353 -0.628433 -0.615654 0.480845 -0.852548 -0.849241 0.485308 -0.586560 -0.611646 -0.818881 -0.839611 -0.817006 -0.814506 0.221383 0.260407 0.252681 0.253313 0.232585 0.232828 0.231896 0.234468 0.222184 0.238392 0.230433 0.229347 0.238807 0.238154 0.266696 0.220691 0.221333 0.236371 0.235972 0.228780 0.222583 0.221826 0.233033 0.235730 0.224798 0.228437 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 O C C C C C C C C C C C C C C C C C C C C C -0.210317 -0.088167 0.222700 -0.038506 0.344546 0.320648 0.071396 0.058537 0.355400 0.326353 -0.395848 -0.382825 0.480845 -0.164001 -0.151069 0.485308 -0.347753 -0.373492 -0.110160 -0.138490 -0.139564 -0.125540 0.00000 -3.28410110e-01 -8.04324423e-01 7.13072051e-01 3.11668277e+02 6.10968878e+00 2.41601794e+02 4.82764527e-01 4.06531526e+00 1.55188184e+02 -23.2242 -5.5018 -2.3770 -0.0003 0.0003 0.0005 3.8153 6.0215 23.7518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.1617 3.6404 23.7083 29.0858 41.4570 50.2185 59.6638 92.6475 122.8388 130.0923 134.7831 149.9116 159.3066 171.5548 172.5376 187.2908 212.3287 219.5072 228.0997 237.6968 269.4525 275.7056 288.0973 307.6305 324.3261 344.8959 380.7581 419.6054 471.9266 486.7220 490.6218 515.5764 520.1796 522.6457 537.9461 541.6939 562.0363 562.3451 574.1486 600.8002 622.4742 715.8945 736.5177 757.0785 771.4232 827.0553 865.7377 866.4538 894.5194 897.9750 906.8155 933.9765 947.3763 957.0505 971.7754 990.4658 1013.6713 1016.4822 1017.7707 1019.5587 1022.7053 1035.7501 1040.1839 1041.9689 1044.4790 1044.6693 1049.8512 1051.0269 1056.3274 1142.5244 1150.4818 1166.5164 1218.2708 1220.1087 1243.6301 1255.8314 1264.6002 1292.0241 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