Gaussian 09 GINC-KIMIK2110 CBGUSER 000157428 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2567999999998 0 1 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30866.inp" -scrdir="/scratch/" chk=000157428.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157428 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 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 2 10 11 12 4 9 4 5 6 13 7 8 15 17 14 16 19 20 15 25 26 27 28 29 30 31 32 33 34 16 35 18 21 36 37 19 38 20 22 39 40 23 41 24 42 24 43 44 1.4977 1.5579 1.558 1.5621 1.403 1.3924 1.4115 1.4235 1.4163 1.3944 1.4205 1.4117 1.4025 1.3976 1.4383 1.4138 1.4015 1.3975 1.3926 1.0824 1.0983 1.0968 1.0968 1.097 1.0982 1.0884 1.0974 1.0976 1.0874 1.3972 1.0733 1.4169 1.4184 1.0883 1.0873 1.3934 1.0879 1.3986 1.4059 1.0884 1.0906 1.3974 1.087 1.3912 1.0887 1.3856 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 10 10 11 1 1 4 4 4 5 2 2 3 3 3 7 3 3 15 5 5 14 5 5 19 2 2 15 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 4 4 16 7 7 18 6 6 9 7 7 13 6 6 19 14 14 20 8 8 17 8 8 18 14 14 23 18 18 24 21 21 24 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 11 12 12 4 9 9 5 6 6 3 13 13 7 8 8 15 17 17 14 16 16 19 20 20 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 18 21 21 9 36 36 13 37 37 19 38 38 20 22 22 17 39 39 18 40 40 23 41 41 24 42 42 24 43 43 23 44 44 111.0412 111.0474 115.2011 107.7735 105.6664 105.6597 122.1583 117.2858 120.5559 120.208 119.2868 120.5052 119.8409 121.178 118.9812 120.9957 118.832 120.1723 119.7264 119.2827 120.991 119.5044 116.7855 123.7102 119.9389 119.6449 120.4162 120.0164 125.5118 114.4718 110.2111 112.4373 112.5721 105.4249 105.5777 110.1533 110.7041 109.8146 117.1657 106.4013 107.7268 104.3577 110.4634 109.4811 117.306 106.9936 106.0624 105.9867 120.66 126.6399 112.6985 119.127 124.2419 116.6311 120.5737 120.5324 118.8939 122.3697 121.0261 116.6041 120.5046 120.7317 118.7637 120.0113 120.5716 119.4171 120.9367 120.5718 118.4915 121.54 119.1409 119.3191 122.2363 121.1652 116.5985 121.1091 120.5255 118.3654 119.9364 119.9333 120.1304 119.5156 120.1894 120.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 10 10 11 11 12 12 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 1 1 9 9 1 1 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 8 8 3 3 7 7 3 3 17 17 3 3 15 15 5 5 16 16 5 5 14 14 5 5 20 20 5 5 19 19 2 2 25 25 4 4 35 35 7 7 21 21 7 7 18 18 6 6 38 38 14 14 22 22 14 14 20 20 14 14 41 41 18 18 42 42 21 21 43 43 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 9 4 9 4 9 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 13 3 13 15 25 15 25 2 13 2 13 7 8 7 8 15 17 15 17 16 35 16 35 14 16 14 16 19 20 19 20 9 36 9 36 19 38 19 38 18 21 18 21 13 37 13 37 17 39 17 39 18 40 18 40 6 36 6 36 7 37 7 37 20 22 20 22 23 41 23 41 8 39 8 39 8 40 8 40 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 179.9904 -0.0046 60.0912 -119.9038 -59.9572 120.0478 -179.7332 -62.4325 62.6899 -57.9034 59.3973 -175.4804 54.6962 171.9969 -62.8808 43.3706 160.5664 -80.6722 -78.4554 38.7405 157.5018 168.9405 -73.8636 44.8977 -176.5409 -58.9668 61.7906 -53.578 63.9961 -175.2465 60.4933 178.0674 -61.1752 -179.9902 -0.0091 0.0046 179.9857 179.9902 -0.047 -0.0048 179.958 179.9955 0.014 -0.0044 -179.9859 -0.0045 179.991 179.9954 -0.0091 0.0045 179.9999 -179.9955 0.0 -179.995 0.5049 -0.0138 -179.5139 -179.9955 -0.0052 0.0091 179.9994 0.0091 -179.9957 -179.9954 -0.0001 -0.0047 -179.9926 179.9999 0.0121 0.0093 -179.9956 -179.9953 -0.0003 -0.0133 179.9818 179.9971 -0.0078 0.0055 179.8987 179.9954 -0.1114 0.0 179.9938 -179.9952 -0.0014 -0.0047 179.9941 179.9905 -0.0107 0.0049 179.9929 -179.9618 0.0262 0.004 -179.8936 179.5692 -0.3285 0.0086 -179.9866 -179.9868 0.018 179.9819 -0.0004 -0.0229 179.9947 -0.0094 179.9967 179.9954 0.0015 0.0004 -179.9984 179.9957 -0.0031 -0.0049 179.9925 179.9998 -0.0028 0.0143 -179.9896 179.9975 -0.0065 -0.0046 179.9955 179.998 -0.0019 0.0 179.9999 -179.9961 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 87300 LenC2= 14825 LenP2D= 47397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00198 0.00496 0.01382 0.01636 0.01753 0.01784 0.01817 0.01872 0.01911 0.01938 0.01964 0.01992 0.01994 0.02013 0.02029 0.02055 0.02060 0.02064 0.02074 0.02107 0.02114 0.02115 0.02119 0.02122 0.02127 0.02150 0.02152 0.02193 0.02205 0.02245 0.02248 0.04330 0.04949 0.05162 0.05208 0.05357 0.05599 0.05670 0.05766 0.06074 0.06673 0.12658 0.15550 0.15901 0.15913 0.15967 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16059 0.16143 0.16557 0.16815 0.20321 0.21999 0.22386 0.22578 0.22643 0.22699 0.23565 0.24432 0.24527 0.24676 0.24926 0.24947 0.25011 0.25646 0.26567 0.27079 0.27751 0.32533 0.33579 0.33871 0.33907 0.33961 0.33970 0.34032 0.34071 0.34397 0.34731 0.34960 0.34987 0.35001 0.35048 0.35119 0.35153 0.35176 0.35252 0.35323 0.35460 0.35675 0.36471 0.37032 0.37943 0.39605 0.39692 0.40539 0.40894 0.41750 0.42217 0.43117 0.43492 0.43555 0.44393 0.44748 0.44888 0.45197 0.45347 0.45602 0.45671 0.46103 0.46175 0.46791 0.47343 0.48052 0.56178 RFO step: Lambda=-9.07879070D-08. 1 2 3 0.00097459 0.00000122 0.00000000 0.00000115 0.00000004 0.00000004 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 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 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.94378 2.94286 2.95415 2.95406 2.74111 2.67296 2.74349 2.73324 2.72909 2.73262 2.70962 2.75480 2.66579 2.73948 2.74869 2.71591 2.73981 2.65202 2.66412 2.06273 2.08888 2.08892 2.08893 2.08929 2.09109 2.08068 2.09100 2.08936 2.08058 2.61850 2.05864 2.73907 2.70804 2.07207 2.06680 2.60127 2.07165 2.69596 2.71321 2.07153 2.07362 2.64270 2.06748 2.63573 2.07219 2.70206 2.07039 2.07006 1.95533 1.93461 1.93534 1.84409 1.84408 1.94691 2.15914 2.07731 2.04673 2.11311 2.09442 2.07566 2.09783 2.16006 2.02529 2.10872 2.08974 2.08472 2.07155 2.09615 2.11548 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-0.00021 -0.00032 -0.00042 -0.00021 -0.00031 -0.00006 -0.00001 -0.00010 -0.00005 0.00003 0.00003 0.00007 0.00007 -0.00002 0.00010 -0.00009 0.00003 0.00008 0.00018 -0.00019 -0.00009 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00004 -0.00007 0.00008 0.00004 0.00006 0.00001 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 2.94373 2.94277 2.95403 2.95404 2.74112 2.67291 2.74341 2.73315 2.72903 2.73248 2.70956 2.75470 2.66570 2.73934 2.74865 2.71582 2.73966 2.65196 2.66402 2.06268 2.08881 2.08890 2.08889 2.08929 2.09098 2.08058 2.09094 2.08929 2.08056 2.61852 2.05852 2.73896 2.70798 2.07202 2.06677 2.60130 2.07162 2.69583 2.71310 2.07150 2.07360 2.64270 2.06745 2.63571 2.07216 2.70191 2.07034 2.07001 1.95532 1.93473 1.93547 1.84408 1.84402 1.94671 2.15919 2.07730 2.04669 2.11313 2.09439 2.07566 2.09785 2.16004 2.02530 2.10872 2.08976 2.08470 2.07158 2.09613 2.11547 2.10048 2.04685 2.13585 2.08272 2.08924 2.11123 2.14555 2.08489 2.05274 1.89858 1.95682 1.95684 1.87519 1.87530 1.89761 1.91951 1.91540 1.98376 1.88543 1.87261 1.88415 1.91512 1.91957 1.98393 1.88547 1.88422 1.87254 2.14021 2.08885 2.05413 2.07656 2.14932 2.05730 2.11031 2.08250 2.09038 2.13215 2.08832 2.06271 2.11318 2.06163 2.10837 2.08680 2.08726 2.10913 2.10891 2.06464 2.10963 2.12859 2.08105 2.07355 2.11967 2.09348 2.07004 2.11168 2.06930 2.10221 2.10194 2.09243 2.08881 2.08852 2.10260 2.09206 3.14135 0.00028 1.08614 -2.05494 -1.08620 2.05591 -3.14136 -1.07000 1.07033 -1.03280 1.03856 -3.10430 1.03240 3.10376 -1.03910 1.06878 3.14063 -1.03096 -1.05314 1.01871 3.13032 -3.04847 -0.97662 1.13498 3.14053 -1.07089 1.02891 -1.02036 1.05140 -3.13198 0.97500 3.04677 -1.13661 -3.14095 0.00041 0.00013 3.14150 3.14095 -0.00056 -0.00016 3.14152 3.14149 0.00011 0.00001 -3.14138 0.00009 -3.14140 3.14157 0.00008 -0.00012 3.14145 3.14158 -0.00004 -3.14156 -0.00014 -0.00018 3.14124 3.14147 -0.00021 -0.00022 3.14128 -0.00005 3.14151 -3.14154 0.00001 0.00010 -3.14157 -3.14147 0.00005 -0.00004 3.14157 3.14153 -0.00004 0.00027 -3.14132 -3.14122 0.00037 0.00014 -3.14122 -3.14155 0.00027 -0.00003 3.14159 -3.14159 0.00003 0.00014 -3.14148 -3.14149 0.00007 0.00005 -3.14147 3.14156 0.00004 0.00006 3.14143 -3.14137 0.00000 -0.00012 3.14150 3.14147 -0.00009 -3.14154 0.00012 0.00005 -3.14147 0.00007 -3.14155 -3.14154 0.00002 -0.00008 3.14154 3.14148 -0.00008 0.00006 -3.14155 -3.14151 0.00007 0.00002 -3.14158 3.14155 -0.00005 0.00002 -3.14159 -3.14156 0.00001 -0.00006 3.14155 3.14154 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.006228 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.145732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 2 10 11 12 4 9 4 5 6 13 7 8 15 17 14 16 19 20 15 25 26 27 28 29 30 31 32 33 34 16 35 18 21 36 37 19 38 20 22 39 40 23 41 24 42 24 43 44 1.5578 1.5573 1.5633 1.5632 1.4505 1.4145 1.4518 1.4464 1.4442 1.446 1.4339 1.4578 1.4107 1.4497 1.4545 1.4372 1.4498 1.4034 1.4098 1.0915 1.1054 1.1054 1.1054 1.1056 1.1066 1.101 1.1065 1.1056 1.101 1.3857 1.0894 1.4495 1.433 1.0965 1.0937 1.3765 1.0963 1.4266 1.4358 1.0962 1.0973 1.3985 1.0941 1.3948 1.0966 1.4299 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 2 2 2 10 10 11 1 1 4 4 4 5 2 2 3 3 3 7 3 3 15 5 5 14 5 5 19 2 2 15 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 4 4 16 7 7 18 6 6 9 7 7 13 6 6 19 14 14 20 8 8 17 8 8 18 14 14 23 18 18 24 21 21 24 22 22 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 11 12 12 4 9 9 5 6 6 3 13 13 7 8 8 15 17 17 14 16 16 19 20 20 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 18 21 21 9 36 36 13 37 37 19 38 38 20 22 22 17 39 39 18 40 40 23 41 41 24 42 42 24 43 43 23 44 44 112.032 110.8448 110.8867 105.6583 105.658 111.5495 123.7099 119.0209 117.2692 121.0725 120.0012 118.9263 120.197 123.7626 116.0404 120.8209 119.7335 119.4456 118.691 120.1007 121.2082 120.3492 117.2774 122.3734 119.331 119.7039 120.9651 122.9296 119.4486 117.6218 108.7835 112.1178 112.1201 107.4416 107.4445 108.7214 109.9752 109.7393 113.6694 108.0298 107.2819 107.963 109.7304 109.9805 113.6705 108.0265 107.9754 107.2753 122.6266 119.6739 117.6995 118.9782 123.1446 117.8772 120.9119 119.3165 119.7716 122.1622 119.6489 118.1888 121.0763 118.119 120.8048 119.564 119.5907 120.8453 120.8321 118.2912 120.8766 121.9591 119.2358 118.8051 121.4451 119.9463 118.6086 120.9885 118.5602 120.4513 120.4344 119.8867 119.6789 119.6641 120.4712 119.8647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 10 10 11 11 12 12 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 1 1 9 9 1 1 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 8 8 3 3 7 7 3 3 17 17 3 3 15 15 5 5 16 16 5 5 14 14 5 5 20 20 5 5 19 19 2 2 25 25 4 4 35 35 7 7 21 21 7 7 18 18 6 6 38 38 14 14 22 22 14 14 20 20 14 14 41 41 18 18 42 42 21 21 43 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 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 9 4 9 4 9 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 13 3 13 15 25 15 25 2 13 2 13 7 8 7 8 15 17 15 17 16 35 16 35 14 16 14 16 19 20 19 20 9 36 9 36 19 38 19 38 18 21 18 21 13 37 13 37 17 39 17 39 18 40 18 40 6 36 6 36 7 37 7 37 20 22 20 22 23 41 23 41 8 39 8 39 8 40 8 40 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 180.0207 0.0653 62.2691 -117.6862 -62.2006 117.8441 -180.0557 -61.3723 61.256 -59.2521 59.4314 -177.9404 59.0898 177.7732 -59.5985 61.215 179.9205 -59.0796 -60.3587 58.3468 179.3467 -174.6928 -55.9873 65.0126 179.7445 -61.5563 58.7344 -58.6584 60.0409 -179.6685 55.6759 174.3751 -65.3342 -179.9858 -0.0119 -0.0297 179.9442 179.9776 -0.0215 0.0193 180.0203 180.0061 0.0302 0.0179 -179.9579 -0.0057 -179.9969 179.9826 -0.0087 0.0055 179.9981 180.0171 0.0097 -180.0023 -0.0274 -0.0274 179.9475 179.9886 -0.0228 -0.0201 179.9684 0.0031 179.999 -179.9883 0.0076 -0.0165 -180.0139 -180.0091 -0.0065 -0.0052 179.9945 179.9873 -0.0131 0.0193 -179.9793 -179.9687 0.0327 0.0265 -179.9545 -179.9852 0.0338 0.0016 180.0006 -179.9942 0.0048 0.0059 -179.9954 -179.9983 0.0004 0.0039 -179.9987 180.0029 0.0004 -0.0009 179.9804 -179.9763 0.005 -0.0059 179.9947 179.9927 -0.0067 -179.9962 0.0093 0.0052 -179.9893 -0.0006 -179.9996 -180.0002 0.0008 -0.0067 179.9947 179.9927 -0.0059 0.0032 -179.9972 -179.9962 0.0033 0.0 -179.9995 179.9945 -0.005 0.0021 -179.9997 -179.9975 0.0007 -0.0037 179.9981 179.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497686 0.000000 3.825691 2.435476 0.000000 2.539373 1.403026 1.411475 0.000000 4.997119 3.738209 1.423518 2.457752 0.000000 4.299125 2.802516 1.416337 2.440111 2.465625 0.000000 5.226615 4.268215 2.475262 2.865213 1.420508 3.768755 0.000000 6.244519 4.876194 2.440792 3.735717 1.411689 2.823299 2.454886 0.000000 2.468568 1.392397 2.813345 2.427665 4.236860 2.427615 5.113693 5.072525 0.000000 1.557898 2.519039 4.943648 3.852326 6.254721 5.033283 6.667598 7.379422 2.704033 0.000000 1.557967 2.519190 4.417353 3.108867 5.381839 5.090035 5.362656 6.685455 3.564472 2.517162 0.000000 1.562090 2.583701 4.509786 3.192693 5.476608 5.179377 5.449542 6.783716 3.623117 2.486257 2.486202 0.000000 2.923029 2.436907 2.417416 1.394413 2.803348 3.708860 2.462952 4.214676 3.707630 4.456441 3.041893 3.113433 0.000000 6.638547 5.706154 3.781787 4.303257 2.469654 4.935045 1.438350 2.838573 6.512739 8.097953 6.684468 6.770077 3.796110 0.000000 3.760266 2.412054 2.437860 2.802298 3.742885 1.402545 4.913122 4.225815 1.392573 4.089100 4.733233 4.808071 4.196665 6.190663 0.000000 4.320139 3.714624 2.791008 2.425641 2.413836 4.207326 1.413760 3.717504 4.853264 5.851788 4.302459 4.376327 1.397239 2.514895 5.047483 0.000000 5.696630 4.200050 2.428065 3.713335 2.822518 1.397555 4.243010 2.431797 3.709086 6.379747 6.443718 6.537049 4.845467 5.103087 2.436975 5.044838 0.000000 7.608126 6.491903 4.250786 5.126505 2.827601 5.099357 2.461783 2.440102 7.063939 8.978763 7.762120 7.854675 4.923541 1.416886 6.470265 3.782815 4.871747 0.000000 6.523187 5.047650 2.797821 4.209224 2.435560 2.423146 3.734600 1.401514 4.850746 7.419681 7.125254 7.223607 5.043208 4.240063 3.710222 4.848919 1.393383 3.717688 0.000000 7.425058 6.133038 3.720289 4.885877 2.428491 4.220783 2.816918 1.397517 6.440222 8.651463 7.745922 7.843830 5.072584 2.438463 5.623315 4.228756 3.707332 1.398627 2.429100 0.000000 7.341074 6.629859 4.998403 5.250503 3.797753 6.248034 2.525203 4.254548 7.598822 8.868004 7.211371 7.286456 4.418045 1.418401 7.435529 3.021094 6.506978 2.412699 5.655560 3.704102 0.000000 8.964244 7.885159 5.656113 6.509488 4.233238 6.462900 3.755860 3.713387 8.468943 10.360253 9.054123 9.145173 6.204873 2.451640 7.846713 4.964343 6.111528 1.405924 4.850180 2.421651 2.768345 0.000000 8.737472 7.996587 6.234825 6.606500 4.933644 7.397604 3.802824 5.090104 8.915184 10.261561 8.587039 8.662433 5.814544 2.465601 8.653853 4.417965 7.473933 2.800189 6.451052 4.198429 1.397418 2.398862 0.000000 9.465971 8.548658 6.511167 7.146408 5.109464 7.490388 4.283236 4.875062 9.300115 10.939605 9.420933 9.504684 6.582148 2.845484 8.834493 5.225035 7.305921 2.435772 6.115224 3.702765 2.409411 1.391152 1.385615 0.000000 2.744834 2.204797 3.892149 3.441183 5.315368 3.366382 6.186540 6.103413 1.082366 2.323602 3.871631 3.907670 4.634074 7.591498 2.087951 5.856036 4.524355 8.141178 5.765763 7.483684 8.658743 9.545388 9.985065 10.382377 0.000000 2.194458 3.467517 5.900816 4.703292 7.151533 6.096301 7.419446 8.341213 3.798852 1.098324 2.731410 2.664283 5.072116 8.825961 5.186280 6.459827 7.456607 9.800178 8.460076 9.571707 9.474510 11.158638 10.871686 11.644731 3.385631 0.000000 2.221363 2.826928 5.109666 4.169512 6.456940 5.022151 6.986652 7.490955 2.684563 1.096833 2.776742 3.473037 4.914985 8.414454 3.967517 6.278653 6.302586 9.213983 7.412699 8.796018 9.254309 10.603088 10.634455 11.247698 2.122185 1.746479 0.000000 2.223015 2.830904 5.114273 4.173370 6.461380 5.027298 6.990458 7.495726 2.689607 1.096808 3.499587 2.768146 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6.627805 6.307698 6.536657 7.996436 4.532023 2.695267 2.792138 1.106511 4.142297 7.833358 5.821310 5.368822 7.729961 9.001921 8.448158 9.041022 8.212376 10.282187 9.574835 10.540058 4.563753 2.415764 3.718696 3.044784 3.785845 2.544951 3.223399 0.000000 2.201652 2.826546 4.702226 3.561180 5.763242 5.179434 5.930692 6.994867 3.569846 2.710701 3.539385 1.105641 3.847711 7.261650 4.685374 5.045995 6.522401 8.252355 7.291776 8.107100 7.862243 9.575141 9.213703 10.002897 3.692893 3.025253 3.750944 2.492764 4.373300 3.786171 3.946368 1.789969 0.000000 2.244508 2.858055 4.323069 2.997641 5.095944 5.248206 4.873475 6.485829 4.108858 3.488937 2.925867 1.100995 2.613269 6.122542 5.136991 3.719404 6.598529 7.303176 7.108717 7.426363 6.504393 8.554077 7.860404 8.800303 4.556701 3.712909 4.398155 3.773730 3.947149 3.231183 2.839771 1.785634 1.776969 0.000000 2.775022 2.803517 3.456192 2.199441 3.922449 4.694374 3.437685 5.380176 4.198064 4.325242 2.703911 2.703708 1.089386 4.656864 4.962714 2.123707 5.953780 5.922814 6.227829 6.189201 4.998483 7.147877 6.381909 7.346855 4.936481 4.723268 4.882955 4.883094 3.495936 3.372643 1.959367 3.368451 3.499197 1.959850 0.000000 4.735793 3.462784 3.451899 3.943773 4.655461 2.169564 5.932603 4.911372 2.173692 4.793714 5.710774 5.713093 5.387139 7.161168 1.096490 6.190776 2.713583 7.303284 4.084879 6.294386 8.455732 8.678367 9.630667 9.734314 2.460371 5.891851 4.514658 4.514013 5.446766 6.640010 6.111383 6.643609 5.453170 6.110016 6.044945 0.000000 5.108032 4.686337 3.927182 3.457349 3.448986 5.371271 2.194739 4.684454 5.892849 6.664368 4.954518 4.954073 2.132601 2.771025 6.183659 1.093703 6.215975 4.208347 5.945209 4.954140 2.680039 5.177517 4.024100 5.113731 6.835223 7.127862 7.140107 7.139856 5.545292 5.630398 4.006128 5.625852 5.549176 4.005267 2.408677 7.261798 0.000000 6.481906 4.963319 3.485895 4.696857 3.966725 2.191204 5.400370 3.459607 4.113628 6.944030 7.296947 7.298725 5.931033 6.245961 2.707914 6.208947 1.096268 5.913314 2.154588 4.634396 7.667542 7.123786 8.599140 8.363615 4.770709 8.046164 6.745040 6.743944 7.070776 8.347297 7.370206 8.349490 7.077630 7.367934 6.872350 2.466195 7.287735 0.000000 7.820265 6.272496 3.981385 5.432958 3.493072 3.461962 4.686778 2.193229 5.896326 8.657964 8.436490 8.437763 6.222229 4.953775 4.644500 5.929618 2.155291 4.126264 1.096207 2.701972 6.352982 5.062399 6.966011 6.413631 6.786387 9.714092 8.586759 8.585560 8.323264 9.528897 8.186927 9.529514 8.330243 8.184258 7.299719 4.797717 6.864547 2.500509 0.000000 8.606842 7.187544 4.671665 5.968015 3.468372 4.902310 3.955530 2.162831 7.271095 9.755589 8.999262 8.999946 6.204503 3.474215 6.292684 5.391534 4.071627 2.178986 2.700442 1.097315 4.646164 2.705132 4.893348 4.095491 8.302475 10.709650 9.829476 9.828307 9.038581 10.054673 8.461933 10.053609 9.045126 8.459183 7.267877 6.759187 6.037646 4.784313 2.454140 0.000000 7.081670 6.513914 5.200594 5.159867 4.211367 6.573790 2.787551 4.984063 7.593205 8.633414 6.904443 6.903056 4.016174 2.194505 7.631682 2.690191 7.068805 3.468245 6.416464 4.672138 1.094063 3.922270 2.148917 3.437341 8.602751 9.125030 9.071003 9.070117 7.412031 7.576989 5.916846 7.571582 7.414707 5.914524 4.408018 8.652258 1.999359 8.164154 7.117999 5.617295 0.000000 10.006616 8.768823 6.356768 7.384627 4.936265 6.970393 4.683359 4.104788 9.152914 11.339404 10.198966 10.199054 7.154265 3.479045 8.380380 5.982173 6.388524 2.183862 5.058458 2.704176 3.925057 1.096555 3.442704 2.167504 10.231409 12.181320 11.517657 11.516499 10.357731 11.169959 9.453491 11.167458 10.363464 9.450766 8.088219 8.993523 6.218861 7.194031 4.908788 2.455153 5.018821 0.000000 9.524132 8.852225 7.202338 7.443538 5.952261 8.439448 4.700765 6.221349 9.819625 11.068947 9.338307 9.337063 6.425875 3.459242 9.654580 5.056074 8.604602 3.937281 7.645420 5.363919 2.164005 3.431014 1.095603 2.190024 10.869200 11.588090 11.473011 11.472048 9.781890 10.013722 8.333995 10.008450 9.784939 8.331708 6.875319 10.597105 4.467063 9.659509 8.061327 5.970907 2.468264 4.344927 0.000000 10.778146 9.799243 7.673343 8.349516 6.244354 8.618907 5.419795 5.910116 10.486353 12.251470 10.762177 10.761594 7.688850 3.965716 9.982827 6.329544 8.355170 3.458887 7.136767 4.653765 3.442314 2.166777 2.191892 1.095427 11.576500 12.939044 12.545602 12.544516 11.060044 11.594209 9.849981 11.590216 11.064556 9.847445 8.401297 10.761037 6.122101 9.286718 7.207731 4.797174 4.331924 2.506006 2.517816 0.000000 0.4989037 0.1533985 0.1206111 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= 271 272 273 273 273 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 87300 LenC2= 14740 LenP2D= 46894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.932476727206 -925.072000864100 -0.139524136895 -925.284474465535 -0.212473601435 -925.261234239709 0.023240225826 -925.304632555581 -0.043398315872 -925.307851549096 -0.003218993515 -925.308399045669 -0.000547496574 -925.308428239913 -0.000029194244 -925.308432383640 -0.000004143727 -925.308916943179 -0.000484559539 -925.308917010246 -0.000000067068 -925.308917389563 -0.000000379317 -925.308917792269 -0.000000402706 -925.308917834539 -0.000000042270 -925.308917840053 -0.000000005514 -925.308917840968 -0.000000000915 -925.308917840999 -0.000000000031 -925.308917841046 -0.000000000047 -925.308917841 18 9.220288393551e+02 -5.948452844350e+03 2.200786498391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14287984e-01 1.66684410e-01 2.79198824e-03 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 6 6 6 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 0.016075275 0.033477467 0.000849715 0.025159361 0.001592948 -0.005562193 -0.009251010 0.003967211 0.000209547 0.013257560 -0.005095337 0.000017727 0.010627713 0.011547333 -0.000027187 0.018041035 0.002344850 -0.000021639 -0.001875198 -0.001275426 0.000161084 -0.029470758 -0.000521972 0.000014719 -0.004377633 -0.017849589 -0.000081195 0.001813398 0.010640460 0.002286110 0.014308193 -0.003073758 0.012857117 0.007477421 -0.009346245 -0.011024505 -0.048289718 0.027032380 -0.000841088 0.003029757 0.016480429 0.000009356 0.000110905 -0.006503445 0.000362753 0.014038770 0.009760224 -0.000024541 -0.039195026 -0.025022704 -0.000032373 -0.004633989 -0.010945340 -0.000019797 0.030266434 -0.032747690 0.000000460 0.005269947 -0.015346023 -0.000008422 -0.000228995 0.012863265 -0.000028372 -0.023316397 0.004628843 0.000003523 0.018447962 0.021369993 0.000018616 -0.016570880 -0.023835148 -0.000007491 0.005948020 0.007479152 -0.000136886 0.000492103 0.006647524 -0.000075916 -0.000351541 -0.005131739 0.003227228 -0.000937106 -0.005002380 -0.003124473 -0.001741882 -0.003120312 0.005234670 0.007064580 0.001694124 -0.000565250 -0.008917865 0.000942414 -0.003860357 0.005633557 0.002318826 0.002915937 0.001633788 -0.002857897 -0.006219452 -0.009774803 0.000821998 0.003167672 0.011942239 0.001342153 0.000308587 -0.000943623 -0.006331939 -0.000000811 -0.004769236 0.003679970 0.000005220 0.004428943 -0.003945708 -0.000001286 -0.005453979 -0.002284379 0.000003015 -0.002467603 -0.003280400 -0.000002001 0.005918409 0.003083708 0.000009774 0.000159177 -0.006275494 -0.000000780 -0.001714983 0.006191774 0.000002505 -0.006862320 -0.000114122 0.000000680 0.048289718 0.011210286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.338403348272 -925.338413838679 -0.000010490407 -925.338413592178 0.000000246501 -925.338413896932 -0.000000304753 -925.338413931259 -0.000000034328 -925.338413933858 -0.000000002599 -925.338413934272 -0.000000000414 -925.338413934293 -0.000000000020 -925.338413934315 -0.000000000022 -925.338413934 9 9.203969034477e+02 -5.879907817980e+03 2.167439801225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17440 0.81393 0.72203 0.53827 0.85063 0.85190 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0.25111 0.51107 0.28100 0.51046 0.26666 0.51547 0.25079 0.52096 0.25471 0.51657 0.24655 0.51971 0.25876 0.51620 0.24375 0.51634 0.24061 0.51580 0.23894 0.51971 0.25667 0.51673 0.23840 0.51617 0.25688 0.51612 0.25480 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 C C C 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 0.146054 0.326357 -0.013815 0.347450 -0.016964 0.493835 0.345465 0.526061 -0.419202 -0.752281 -0.720590 -0.720867 -0.480825 0.144965 -0.551219 -0.547669 -0.487467 0.472101 -0.512901 -0.829282 -0.344812 -0.461443 -0.264490 -0.252280 0.252900 0.219181 0.218617 0.218669 0.222997 0.207864 0.233438 0.207933 0.222877 0.233742 0.224320 0.236885 0.221527 0.240045 0.243056 0.245251 0.223614 0.244873 0.226950 0.229078 0.00000 2.89595602e-01 1.44991944e-01 2.15482064e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7361 0.3685 0.0055 0.8232 -120.6588 -123.8357 -149.5405 1.1835 0.0846 0.1129 10.6862 7.5093 -18.1955 1.1835 0.0846 0.1129 -74.5874 -39.6201 0.1630 -26.7518 -5.6002 -0.1398 -0.2688 -6.8533 -0.0919 -0.1033 -8333.4865 -2566.1119 -352.5140 -132.3068 -9.0937 -167.8727 -3.8115 -12.6949 -6.1340 -1789.7885 -1683.0641 -584.8129 -0.6793 -3.5897 -25.6701 0 -925.3384139 5.751E-9 1.665E-5 7.9449155,5.5829828,-13.5278983,0.8798835,0.0629108,0.0839036 C01 [X(C24H20)] 0.2895956 0.1449919 0.0021548 @ -0.000013386 -0.000014436 0.000023764 0.000020689 -0.000014389 0.000015887 -0.000016207 0.000008890 0.000002887 -0.000049256 0.000005377 0.000011113 0.000013357 -0.000013330 -0.000000349 0.000004855 -0.000014485 -0.000000087 0.000010333 0.000001219 -0.000001127 0.000009736 -0.000007197 0.000000430 -0.000022282 -0.000001776 -0.000015814 0.000004741 0.000020724 0.000000251 0.000006586 0.000005551 -0.000009802 0.000018582 -0.000023687 -0.000023936 0.000052350 -0.000015497 -0.000001640 -0.000010314 -0.000011796 0.000001455 -0.000004963 0.000013670 -0.000005218 -0.000023006 -0.000021264 0.000001433 0.000046872 0.000032801 0.000000945 0.000005963 -0.000001940 -0.000000630 -0.000038680 0.000041312 -0.000002865 0.000002913 0.000030126 -0.000000866 0.000005164 -0.000032473 0.000000383 0.000038116 -0.000000849 -0.000000009 -0.000036121 -0.000022695 -0.000000433 0.000021803 0.000033961 -0.000000520 -0.000022954 -0.000015418 -0.000004529 -0.000015227 -0.000010971 0.000005258 -0.000003401 0.000007203 -0.000002452 -0.000004659 0.000013691 0.000005392 0.000010979 0.000006047 -0.000005546 -0.000030464 -0.000013004 0.000006957 0.000032458 0.000003729 -0.000022934 -0.000019544 -0.000002941 -0.000002838 -0.000002878 0.000008341 0.000024264 0.000018787 0.000027828 0.000018928 -0.000035714 -0.000026412 -0.000010435 0.000000078 0.000013346 -0.000002886 0.000009527 -0.000006167 -0.000006479 -0.000006957 0.000006408 0.000001086 0.000009871 0.000002597 0.000000287 0.000004598 0.000004668 -0.000000273 -0.000009959 -0.000005813 0.000001768 0.000000211 0.000007589 -0.000000343 0.000004089 -0.000014653 -0.000000190 0.000013315 -0.000003885 -0.000000289 288.2567999999998 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000157428 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27461.inp" -scrdir="/scratch/" chk=000157428-Freq.chk nprocshared=12 mem=21GB #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 000157428 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 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000049 0.008609 0.001979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1866.7326585856 280 656 280 82 82 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 44 44 44 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 0 288.2567999999998 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557783 0.000000 3.972356 2.515979 0.000000 2.653082 1.450532 1.451794 0.000000 5.176154 3.845153 1.446371 2.523338 0.000000 4.459431 2.903490 1.444173 2.507999 2.489633 0.000000 5.416518 4.380697 2.504619 2.930349 1.433868 3.810334 0.000000 6.465868 5.027381 2.511688 3.849084 1.457776 2.867904 2.497242 0.000000 2.562285 1.414468 2.828819 2.446396 4.275065 2.453739 5.169691 5.144613 0.000000 1.557296 2.583003 5.087763 3.963378 6.426154 5.197400 6.848982 7.592855 2.835704 0.000000 1.563267 2.569744 4.576446 3.235862 5.590309 5.246233 5.600170 6.931745 3.631088 2.486585 0.000000 1.563223 2.570356 4.577157 3.236111 5.590702 5.247658 5.599993 6.932451 3.632861 2.486545 2.585085 0.000000 3.120131 2.554700 2.458047 1.446041 2.833761 3.793552 2.470980 4.291535 3.804184 4.649066 3.276297 3.276017 0.000000 6.841085 5.835179 3.834563 4.384882 2.505846 4.995110 1.454542 2.885475 6.586599 8.293617 6.937962 6.937577 3.806704 0.000000 3.886248 2.481180 2.455963 2.847410 3.771613 1.410673 4.960228 4.278571 1.409791 4.236117 4.839058 4.841008 4.290676 6.256202 0.000000 4.505732 3.824427 2.833810 2.484293 2.451611 4.277779 1.437197 3.791815 4.929314 6.032286 4.542614 4.542230 1.385651 2.533741 5.121295 0.000000 5.908793 4.353158 2.507416 3.834162 2.870825 1.449672 4.304292 2.458177 3.785373 6.592947 6.654559 6.656067 4.964764 5.172948 2.492147 5.145296 0.000000 7.840275 6.650436 4.327620 5.239848 2.881421 5.169332 2.501890 2.474732 7.155734 9.202954 8.038408 8.038411 4.972612 1.449455 6.548082 3.837004 4.932716 0.000000 6.742001 5.200959 2.885352 4.336815 2.509546 2.460990 3.816633 1.449844 4.914654 7.628292 7.359153 7.360346 5.157560 4.335296 3.748250 4.960932 1.376531 3.802143 0.000000 7.649592 6.285169 3.790143 4.997336 2.474285 4.271289 2.858218 1.403386 6.516328 8.867200 8.004518 8.005009 5.135135 2.485306 5.681954 4.294303 3.737578 1.426638 2.483003 0.000000 7.513348 6.734775 5.043458 5.308562 3.836255 6.309435 2.539409 4.317129 7.662439 9.036252 7.442187 7.441249 4.393236 1.433036 7.498162 3.007617 6.587876 2.469199 5.766909 3.776221 0.000000 9.216726 8.068336 5.763367 6.645521 4.317189 6.568629 3.814800 3.783554 8.591315 10.607462 9.350954 9.350816 6.264624 2.493519 7.959437 5.026202 6.208633 1.435769 4.971876 2.489411 2.828555 0.000000 8.911410 8.106340 6.286077 6.669716 4.975207 7.463620 3.815971 5.149618 8.982853 10.432126 8.818013 8.817075 5.791284 2.469858 8.721374 4.405773 7.555126 2.841684 6.564262 4.268321 1.398454 2.442121 0.000000 9.689496 8.703912 6.595844 7.254121 5.175372 7.580116 4.324370 4.937903 9.401972 11.158324 9.696617 9.696069 6.608439 2.870362 8.929711 5.258431 7.395364 2.463518 6.231432 3.766206 2.454792 1.394770 1.429868 0.000000 2.737972 2.170336 3.919824 3.443668 5.365823 3.422543 6.243908 6.197726 1.091549 2.370504 3.839915 3.842007 4.711558 7.668987 2.146140 5.919886 4.637218 8.245875 5.859104 7.580683 8.718453 9.681264 10.051387 10.491201 0.000000 2.180738 3.527140 6.040646 4.806546 7.318640 6.261046 7.595730 8.552195 3.934409 1.105386 2.683868 2.682410 5.255299 9.014741 5.338498 6.633089 7.671994 10.018799 8.670106 9.784069 9.632967 11.397456 11.030695 11.853765 3.451704 0.000000 2.223374 2.873941 5.234542 4.265103 6.608951 5.164108 7.150887 7.682786 2.794049 1.105408 2.735807 3.483225 5.094139 8.594771 4.093824 6.445841 6.492527 9.420384 7.596047 8.991311 9.411506 10.835035 10.794910 11.453367 2.159658 1.782217 0.000000 2.223406 2.873063 5.233463 4.264216 6.607869 5.163032 7.149960 7.681629 2.793322 1.105413 3.483336 2.737229 5.093685 8.593769 4.092990 6.445276 6.491397 9.419286 7.594869 8.990165 9.410551 10.833918 10.793912 11.452295 2.159435 1.782253 1.796738 0.000000 2.201596 2.822887 4.696366 3.556470 5.757426 5.172944 5.925723 6.988487 3.564837 2.713416 1.105606 3.539526 3.843681 7.256906 4.679106 5.041724 6.515569 8.246854 7.284942 8.100870 7.858567 9.569823 9.209979 9.998338 3.688869 3.031489 2.494235 3.752439 0.000000 2.199260 3.527524 5.638831 4.256642 6.629288 6.306489 6.539618 7.997268 4.529381 2.692775 1.106557 2.794745 4.145649 7.836796 5.818679 5.372613 7.728602 9.004543 8.447726 9.042498 8.216966 10.285173 9.579487 10.543942 4.559771 2.414642 3.038660 3.717612 1.790014 0.000000 2.244575 2.859930 4.325755 3.000182 5.098748 5.250538 4.876085 6.488618 4.110164 3.488993 1.101048 2.923333 2.615019 6.125179 5.138661 3.721276 6.600970 7.305908 7.111381 7.429140 6.506860 8.556769 7.862845 8.802872 4.557303 3.712722 3.773930 4.398235 1.777060 1.785574 0.000000 2.199074 3.527841 5.638322 4.255318 6.627805 6.307698 6.536657 7.996437 4.532023 2.695267 2.792138 1.106511 4.142298 7.833358 5.821311 5.368823 7.729961 9.001921 8.448159 9.041022 8.212375 10.282187 9.574834 10.540058 4.563753 2.415765 3.718697 3.044784 3.785845 2.544951 3.223400 0.000000 2.201651 2.826546 4.702226 3.561181 5.763242 5.179434 5.930693 6.994867 3.569845 2.710700 3.539384 1.105640 3.847711 7.261650 4.685374 5.045995 6.522401 8.252356 7.291776 8.107100 7.862243 9.575142 9.213703 10.002898 3.692892 3.025252 3.750944 2.492764 4.373300 3.786171 3.946369 1.789969 0.000000 2.244509 2.858056 4.323069 2.997642 5.095944 5.248206 4.873475 6.485829 4.108858 3.488937 2.925867 1.100995 2.613269 6.122542 5.136991 3.719404 6.598529 7.303176 7.108717 7.426363 6.504392 8.554076 7.860404 8.800303 4.556701 3.712910 4.398155 3.773730 3.947150 3.231184 2.839771 1.785635 1.776969 0.000000 2.775022 2.803517 3.456193 2.199441 3.922450 4.694375 3.437685 5.380176 4.198064 4.325242 2.703910 2.703708 1.089386 4.656864 4.962715 2.123708 5.953780 5.922815 6.227830 6.189201 4.998483 7.147877 6.381909 7.346855 4.936481 4.723268 4.882955 4.883094 3.495936 3.372643 1.959366 3.368451 3.499197 1.959850 0.000000 4.735794 3.462784 3.451900 3.943773 4.655461 2.169564 5.932603 4.911372 2.173692 4.793714 5.710774 5.713093 5.387139 7.161168 1.096490 6.190776 2.713583 7.303285 4.084878 6.294386 8.455732 8.678366 9.630667 9.734315 2.460372 5.891851 4.514658 4.514014 5.446767 6.640011 6.111383 6.643609 5.453170 6.110016 6.044946 0.000000 5.108033 4.686337 3.927182 3.457349 3.448986 5.371272 2.194739 4.684454 5.892849 6.664368 4.954518 4.954074 2.132601 2.771025 6.183660 1.093703 6.215975 4.208347 5.945209 4.954140 2.680038 5.177517 4.024099 5.113731 6.835224 7.127862 7.140107 7.139856 5.545293 5.630398 4.006128 5.625853 5.549176 4.005267 2.408677 7.261799 0.000000 6.481907 4.963318 3.485895 4.696857 3.966725 2.191203 5.400371 3.459607 4.113628 6.944030 7.296947 7.298725 5.931033 6.245960 2.707913 6.208947 1.096268 5.913314 2.154588 4.634396 7.667543 7.123786 8.599140 8.363616 4.770709 8.046164 6.745039 6.743945 7.070776 8.347298 7.370206 8.349491 7.077630 7.367933 6.872350 2.466194 7.287735 0.000000 7.820266 6.272496 3.981385 5.432958 3.493072 3.461962 4.686778 2.193230 5.896327 8.657964 8.436490 8.437763 6.222229 4.953775 4.644500 5.929618 2.155291 4.126265 1.096207 2.701973 6.352982 5.062399 6.966011 6.413631 6.786387 9.714092 8.586759 8.585560 8.323265 9.528898 8.186927 9.529515 8.330243 8.184258 7.299720 4.797716 6.864548 2.500509 0.000000 8.606842 7.187544 4.671665 5.968016 3.468372 4.902311 3.955531 2.162831 7.271096 9.755589 8.999262 8.999947 6.204503 3.474215 6.292685 5.391534 4.071627 2.178987 2.700442 1.097315 4.646165 2.705131 4.893349 4.095492 8.302476 10.709650 9.829475 9.828308 9.038582 10.054674 8.461934 10.053610 9.045127 8.459183 7.267878 6.759187 6.037646 4.784313 2.454140 0.000000 7.081671 6.513914 5.200594 5.159867 4.211367 6.573791 2.787551 4.984063 7.593205 8.633414 6.904443 6.903057 4.016174 2.194505 7.631683 2.690191 7.068805 3.468245 6.416463 4.672138 1.094062 3.922270 2.148916 3.437341 8.602751 9.125030 9.071003 9.070118 7.412032 7.576990 5.916846 7.571582 7.414708 5.914524 4.408019 8.652259 1.999359 8.164154 7.117999 5.617296 0.000000 10.006617 8.768823 6.356768 7.384627 4.936265 6.970393 4.683359 4.104789 9.152914 11.339404 10.198965 10.199055 7.154266 3.479045 8.380381 5.982173 6.388524 2.183862 5.058458 2.704176 3.925057 1.096555 3.442704 2.167504 10.231410 12.181320 11.517656 11.516500 10.357732 11.169960 9.453492 11.167459 10.363465 9.450766 8.088220 8.993523 6.218862 7.194032 4.908789 2.455154 5.018821 0.000000 9.524132 8.852224 7.202338 7.443538 5.952261 8.439448 4.700765 6.221348 9.819625 11.068947 9.338307 9.337064 6.425875 3.459243 9.654581 5.056074 8.604602 3.937280 7.645420 5.363919 2.164006 3.431015 1.095603 2.190023 10.869200 11.588090 11.473011 11.472048 9.781891 10.013722 8.333995 10.008450 9.784939 8.331707 6.875320 10.597105 4.467062 9.659509 8.061328 5.970907 2.468264 4.344927 0.000000 10.778146 9.799243 7.673343 8.349516 6.244354 8.618907 5.419795 5.910116 10.486354 12.251470 10.762176 10.761594 7.688850 3.965716 9.982827 6.329543 8.355170 3.458886 7.136767 4.653765 3.442314 2.166777 2.191892 1.095427 11.576500 12.939044 12.545602 12.544516 11.060045 11.594209 9.849980 11.590216 11.064556 9.847445 8.401298 10.761037 6.122101 9.286718 7.207732 4.797174 4.331924 2.506006 2.517816 0.000000 C24H20 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 0 288.2567999999998 AuxInfo=1/0/N:10,11,12,24,23,22,21,17,19,15,16,13,9,20,6,18,8,14,7,4,2,3,5,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:44CC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3;s5;s5;s2;s1;s1;s1;s4;s7;s6s9;s7s13;s6;s14;s8s17;s8s18;s14;s18;s21;s22s23;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4989037 0.1533985 0.1206111 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= 87300 LenC2= 14740 LenP2D= 46894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.11D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.993582865670 -925.122300245896 -0.128717380226 -925.325978580291 -0.203678334395 -925.317694858438 0.008283721852 -925.335822810681 -0.018127952243 -925.337806804997 -0.001983994316 -925.338075024502 -0.000268219505 -925.338088900801 -0.000013876299 -925.338092155981 -0.000003255180 -925.338409882599 -0.000317726618 -925.338410340570 -0.000000457972 -925.338410204106 0.000000136464 -925.338410564546 -0.000000360440 -925.338410585774 -0.000000021228 -925.338410587408 -0.000000001634 -925.338410587706 -0.000000000298 -925.338410587707 0.000000000000 -925.338410587761 -0.000000000055 -925.338410588 18 9.203968081529e+02 -5.879907215238e+03 2.167439337912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785190692. IVT= 259342 IEndB= 259342 NGot= 2818572288 MDV= 2044475477 LenX= 2044475477 LenY= 2044396636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944359. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.41D+03 4.07D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 6.18D+02 4.59D+00. 132 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.86D+00 2.46D-01. 132 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.13D-03 2.88D-03. 86 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.54D-07 4.94D-05. 19 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.91D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.56D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.939 -31.740 296.449 0.002 -0.001 120.602 1139.113 -95.115 674.818 0.018 -0.002 192.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4645.300S 2017-08-31T02:59:30.000+02:00 -9.92421 -9.91835 -9.91773 -9.91770 -9.91735 -9.91672 -9.91636 -9.91626 -9.91489 -9.91330 -9.90729 -9.90688 -9.90613 -9.90582 -9.90576 -9.90522 -9.90501 -9.90403 -9.90370 -9.90259 -9.89933 -9.88423 -9.88245 -9.88243 -0.81227 -0.78740 -0.76268 -0.75206 -0.73670 -0.70799 -0.69968 -0.67560 -0.67186 -0.65671 -0.63372 -0.61688 -0.61440 -0.58004 -0.56843 -0.56508 -0.55349 -0.53498 -0.50686 -0.49585 -0.47513 -0.46187 -0.45647 -0.44424 -0.42837 -0.42247 -0.41417 -0.39648 -0.39252 -0.39237 -0.38583 -0.37451 -0.37160 -0.36997 -0.36790 -0.35653 -0.35089 -0.34869 -0.34486 -0.34248 -0.33407 -0.32561 -0.31915 -0.31463 -0.31160 -0.30447 -0.29974 -0.29575 -0.29045 -0.28657 -0.27387 -0.26870 -0.25731 -0.24856 -0.22760 -0.22223 -0.20451 -0.17061 -0.09047 -0.06141 -0.04195 -0.03388 -0.01112 0.00566 0.05519 0.06556 0.07798 0.09218 0.09830 0.10114 0.10862 0.11222 0.11328 0.11389 0.12208 0.12581 0.13287 0.13308 0.13688 0.14434 0.15126 0.15540 0.16188 0.16598 0.16693 0.17238 0.17910 0.18242 0.18393 0.19675 0.20369 0.20829 0.20889 0.21289 0.22240 0.22822 0.22836 0.23441 0.23749 0.23900 0.24698 0.25759 0.25840 0.26242 0.26941 0.27629 0.27908 0.28320 0.29054 0.29518 0.29558 0.29873 0.30327 0.30725 0.30740 0.31806 0.32375 0.32586 0.33890 0.34186 0.34439 0.34522 0.34877 0.34924 0.35755 0.35923 0.36001 0.36813 0.37281 0.37668 0.37854 0.38119 0.38736 0.39256 0.39693 0.40098 0.40114 0.40399 0.40719 0.40867 0.41466 0.42269 0.43126 0.43465 0.43720 0.45255 0.45400 0.46694 0.46860 0.47458 0.48188 0.48208 0.49345 0.49943 0.50122 0.52181 0.53353 0.53454 0.54661 0.56039 0.56109 0.57212 0.58501 0.60372 0.60861 0.61279 0.61722 0.62001 0.62339 0.62922 0.63702 0.66140 0.68156 0.68220 0.68745 0.69997 0.70518 0.72303 0.73888 0.75022 0.78234 0.80682 0.81780 0.82128 0.86103 0.88611 0.89067 0.92488 0.93801 0.95641 0.96051 0.96876 0.97104 0.97324 0.97995 0.98786 0.99249 1.00407 1.00677 1.01284 1.02936 1.06604 1.07436 1.08992 1.10061 1.12167 1.12837 1.14435 1.15656 1.15677 1.17318 1.17653 1.17669 1.19228 1.21104 1.21876 1.23400 1.24182 1.24392 1.25515 1.26619 1.28759 1.30149 1.31551 1.35531 1.38661 1.38963 1.41668 1.44480 1.45434 1.52331 1.54063 22.26241 22.44708 22.51441 22.52177 22.54719 22.57552 22.58171 22.62072 22.62998 22.63754 22.64748 22.65491 22.66556 22.69394 22.70658 22.72432 22.75882 22.76546 22.77320 22.78450 22.79810 22.80591 22.81587 22.84312 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 C C C 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 0.146166 0.326056 -0.014040 0.347665 -0.017149 0.494040 0.345690 0.526218 -0.419225 -0.752342 -0.720591 -0.720891 -0.480756 0.144820 -0.551247 -0.547657 -0.487483 0.472046 -0.512902 -0.829318 -0.344740 -0.461432 -0.264476 -0.252277 0.252902 0.219205 0.218630 0.218683 0.223003 0.207868 0.233433 0.207943 0.222885 0.233740 0.224295 0.236888 0.221539 0.240047 0.243036 0.245233 0.223602 0.244871 0.226945 0.229078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C 0.146166 0.326056 -0.014040 0.347665 -0.017149 0.494040 0.345690 0.526218 -0.166323 -0.095823 -0.056287 -0.056323 -0.256461 0.144820 -0.314359 -0.326118 -0.247435 0.472046 -0.269866 -0.584085 -0.121137 -0.216562 -0.037531 -0.023199 0.00000 -2.95116124e-01 -1.33151691e-01 7.63265178e-04 4.89938850e+02 -3.17404637e+01 2.96449109e+02 2.01129722e-03 -5.73413507e-04 1.20601731e+02 -9.7537 -8.4322 -0.0006 -0.0005 -0.0003 5.0473 38.3841 56.8016 92.6980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3816 56.7737 92.6913 97.1569 134.3790 156.0456 164.4577 186.8347 204.4034 225.4313 228.8160 279.9192 280.0598 288.5709 311.4093 354.0516 354.5196 360.8712 385.2103 392.3463 422.0225 449.9054 465.5754 478.8852 485.2997 517.5923 519.1180 534.9677 544.0526 549.0881 563.1417 593.6635 625.6419 630.6556 649.0220 691.9345 699.4388 735.9003 757.1530 775.6830 778.0783 802.1862 811.3111 841.7656 842.8118 858.0494 858.5874 861.0526 878.6193 883.6596 919.8886 925.1626 938.6121 943.9685 959.8421 964.6181 980.3085 987.0769 991.3111 1007.3984 1024.6559 1029.5452 1030.0381 1050.0114 1112.1473 1130.3200 1147.2644 1159.2184 1177.6579 1187.1466 1197.7618 1208.0956 1214.4612 1222.6456 1254.4484 1258.0124 1264.8511 1289.2893 1318.5360 1327.5613 1356.1915 1375.8986 1381.3805 1384.5635 1404.0231 1408.4325 1409.6018 1421.6502 1429.1754 1442.0919 1459.7740 1463.7614 1471.1724 1475.0051 1476.6449 1480.3097 1492.4352 1503.5374 1512.4754 1520.0223 1559.4183 1577.3641 1601.0055 1610.6895 1624.7808 1634.7672 2974.6829 2979.2261 2983.0517 3065.5149 3067.2845 3075.2554 3075.7313 3101.7655 3104.1533 3117.2014 3119.5531 3121.9920 3125.5068 3132.1187 3144.3163 3145.2420 3153.7110 3165.3333 3181.0156 3203.5033 3.7410 3.8241 3.8186 3.6814 3.7287 1.4251 2.1264 1.2491 3.5027 3.9287 2.5336 4.0923 4.0426 3.4193 3.4227 1.2823 4.7550 2.4312 3.4299 2.5723 4.0668 3.1384 3.1986 4.8370 3.3370 3.7178 5.6167 3.0549 5.2344 5.3276 3.1416 5.7020 3.9594 5.8303 5.5154 3.4717 6.1985 2.9103 1.2930 4.8094 1.9874 4.4353 1.3816 4.6911 2.1075 3.4794 1.9053 1.6970 1.9037 5.6210 1.7435 1.7410 1.8628 1.3269 1.3851 1.4367 1.3485 1.3815 1.4370 2.3694 2.6719 2.0968 1.3745 3.1807 2.5757 2.1735 2.0166 1.3575 1.1052 1.4051 2.9746 2.2400 1.4402 1.5671 1.8511 2.1791 2.0489 2.1161 2.7330 3.1971 2.7954 1.2092 1.1733 5.0621 2.5009 1.6478 1.6196 5.1176 4.2917 3.1014 1.0532 3.2605 1.0990 1.0490 2.8755 1.1604 1.0502 1.1345 3.7465 3.5900 5.2373 7.7785 6.0231 6.9444 6.5857 6.9979 1.0353 1.0371 1.0379 1.0999 1.0993 1.0984 1.1002 1.0969 1.0966 1.0898 1.0869 1.0863 1.0901 1.0884 1.0983 1.0929 1.0913 1.0986 1.0912 1.0917 0.0032 0.0073 0.0193 0.0205 0.0397 0.0204 0.0339 0.0257 0.0862 0.1176 0.0782 0.1889 0.1868 0.1678 0.1956 0.0947 0.3521 0.1865 0.2999 0.2333 0.4268 0.3743 0.4085 0.6536 0.4630 0.5868 0.8918 0.5151 0.9128 0.9464 0.5870 1.1840 0.9131 1.3662 1.3688 0.9793 1.7866 0.9286 0.4367 1.7050 0.7089 1.6816 0.5358 1.9584 0.8820 1.5093 0.8275 0.7413 0.8659 2.5860 0.8692 0.8780 0.9669 0.6966 0.7519 0.7877 0.7635 0.7931 0.8320 1.4168 1.6528 1.3095 0.8592 2.0662 1.8770 1.6361 1.5639 1.0748 0.9031 1.1667 2.5143 1.9262 1.2515 1.3802 1.7163 2.0319 1.9313 2.0725 2.7994 3.3198 3.0293 1.3488 1.3191 5.7175 2.9047 1.9258 1.8961 6.0940 5.1648 3.8001 1.3224 4.1161 1.4014 1.3447 3.6942 1.4981 1.3783 1.5111 5.0496 4.8871 7.5038 11.4028 9.0961 10.6147 10.2434 11.0187 5.3974 5.4236 5.4414 6.0901 6.0937 6.1205 6.1322 6.2179 6.2256 6.2392 6.2322 6.2381 6.2742 6.2909 6.3977 6.3699 6.3949 6.4851 6.5056 6.6008 0.2249 0.0000 0.6608 0.6853 0.2544 0.0036 0.7215 0.4644 0.5144 6.4916 0.2848 0.4560 0.1377 0.2516 0.0478 0.0031 0.1648 0.0009 0.3352 0.6021 0.5936 2.9957 1.9683 0.7528 1.5002 0.7061 1.7741 3.8496 1.5740 4.1748 2.9756 0.2147 7.0149 3.4123 2.2228 0.1263 0.2176 4.1015 64.4843 6.3316 37.7850 2.5496 6.7047 2.2042 2.1485 8.6766 3.8481 11.3617 50.0077 0.1748 2.5947 4.6649 27.3868 6.2644 6.2199 9.7663 1.4968 0.0781 2.8336 6.2366 4.0650 6.5472 0.0235 3.1868 2.9423 3.9548 13.3078 18.2744 1.9756 9.7341 6.6600 12.0851 3.5000 2.2774 8.1718 30.7525 11.4076 0.9270 1.5605 1.5652 9.4011 20.0093 21.0124 2.7637 15.3068 14.2578 0.4448 5.7155 2.3714 1.3952 0.1289 11.6720 1.8967 1.8403 9.3457 7.2773 9.7930 24.9262 2.5398 0.5785 8.2990 1.7822 1.1976 6.0654 3.6597 2.2686 22.5692 35.6064 66.5798 6.4780 3.0157 105.1666 41.9155 1.1221 62.7691 3.6308 1.7317 5.1560 11.6374 7.9700 33.9614 16.4811 26.5174 46.7624 22.4980 17.5138 6 6 6 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 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.04 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