Gaussian 09 GINC-KIMIK2034 CBGUSER 000242163 EM64L-G09RevD.01 1-Feb-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14685.inp" -scrdir="/scratch/" chk=000242163.chk nprocshared=4 mem=7GB #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 000242163 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 4 6 8 9 7 18 10 11 19 20 12 13 21 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4881 1.4584 1.4605 1.4632 1.5973 1.5639 1.5455 1.551 1.5778 1.1145 1.5473 1.5433 1.1116 1.1042 1.5479 1.5476 1.107 1.1034 1.1034 1.1048 1.1062 1.1061 1.0956 1.5452 1.107 1.1072 1.1034 1.103 1.1032 1.106 1.1053 1.096 1.1065 1.1051 1.1011 1.5449 1.1066 1.1066 1.5463 1.1102 1.1102 1.5439 1.1089 1.109 1.1056 1.1058 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 4 5 4 4 4 6 6 8 1 1 1 3 3 7 1 1 1 2 2 10 2 2 2 3 3 19 4 4 4 12 12 13 3 3 3 22 22 23 3 3 3 25 25 26 5 5 5 14 14 28 5 5 5 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 10 10 10 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 8 9 8 9 9 3 7 18 7 18 18 2 10 11 10 11 11 3 19 20 19 20 20 12 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 118.6229 113.6276 106.8704 111.7911 114.3242 109.1251 103.6516 110.5829 107.8848 101.2848 108.2946 123.1309 107.6225 107.8183 109.5919 106.8562 111.3726 106.453 110.949 111.4179 114.2516 110.4791 103.9309 109.7633 109.7247 108.4178 116.725 109.2056 107.1581 107.0856 108.8391 107.4983 111.9337 110.6623 110.5993 108.0485 107.625 107.8157 109.939 112.0242 113.1169 107.5988 106.3047 107.5491 115.01 107.4285 107.6716 109.5026 109.7239 107.2022 112.8149 110.0331 110.1613 107.5835 107.545 108.5669 111.3307 109.7362 113.6327 107.2682 108.0346 106.5381 111.1229 110.5873 111.1101 107.8925 107.7798 108.2178 112.7526 108.7375 108.9045 109.8964 109.8917 106.452 113.166 109.5903 109.5921 109.1035 109.0754 106.0652 113.3192 109.061 109.0844 109.5579 109.5534 106.0024 111.1152 111.8729 111.1322 107.5108 107.4991 107.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 4 4 4 13 13 13 21 21 21 4 4 4 12 12 12 21 21 21 5 5 5 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 7 18 2 10 11 1 10 11 3 19 20 1 7 18 1 7 18 1 7 18 2 19 20 2 19 20 2 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 21 12 13 21 12 13 21 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 -55.7682 173.6887 60.4467 55.0945 170.0537 -68.0549 -51.91 -167.1268 71.4892 55.9563 -68.3857 175.5029 50.5568 167.6959 -66.0963 -68.7807 48.3584 174.5662 164.6197 -78.2412 47.9666 -53.9271 70.796 -170.1609 67.12 -168.157 -49.1138 -175.031 -50.308 68.7352 -65.3871 55.1981 174.6089 176.6153 -62.7996 56.6112 63.2204 -176.1944 -56.7836 -170.7611 -51.1775 70.5809 -54.815 64.7687 -173.473 62.0158 -178.4005 -56.6421 -171.382 -49.8002 66.3535 68.3405 -170.0776 -53.9239 -57.7816 63.8002 179.9539 -57.5687 -179.748 65.0796 59.484 -62.6953 -177.8676 -179.4316 58.389 -56.7833 59.8953 -179.9571 -60.2928 -62.4751 57.6725 177.3368 179.1039 -60.7485 58.9158 57.6147 176.2127 -64.638 -65.0733 53.5247 172.6739 178.9991 -62.4029 56.7463 -67.2154 172.9866 52.7881 60.0328 -59.7652 -179.9637 176.848 57.05 -63.1485 -179.9853 -57.8478 57.7646 -58.9311 63.2064 178.8188 58.4739 -179.3886 -63.7762 179.9216 -58.0636 57.9418 58.439 -179.5462 -63.5408 -58.3852 63.6296 179.635 179.9571 -57.7245 57.6273 57.6704 179.9889 -64.6593 -57.7744 64.5441 179.8958 -59.8387 179.9898 59.8201 178.1195 57.9479 -62.2217 62.2299 -57.9416 -178.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11973 LenP2D= 37862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00196 0.00230 0.00230 0.00230 0.00230 0.00230 0.00231 0.00240 0.00276 0.00466 0.00647 0.01064 0.01571 0.03163 0.03303 0.03373 0.03376 0.03446 0.03544 0.03857 0.04337 0.04436 0.04713 0.04718 0.04728 0.04748 0.04888 0.05103 0.05199 0.05224 0.05281 0.05342 0.05359 0.05403 0.05415 0.05442 0.05463 0.05516 0.05530 0.05543 0.05592 0.05664 0.05764 0.06740 0.07739 0.08198 0.08341 0.08354 0.08568 0.08701 0.08960 0.09855 0.11798 0.12126 0.12231 0.12243 0.12401 0.12427 0.14419 0.15002 0.15326 0.15750 0.15940 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16031 0.16066 0.16256 0.16717 0.17511 0.17952 0.19235 0.21634 0.21904 0.21918 0.21924 0.22418 0.25816 0.26084 0.27430 0.27830 0.27965 0.28016 0.28070 0.28106 0.28133 0.28174 0.28444 0.29304 0.32095 0.32237 0.32434 0.32582 0.32587 0.32709 0.32717 0.32892 0.32914 0.32929 0.32953 0.32992 0.33001 0.33020 0.33045 0.33052 0.33058 0.33065 0.33073 0.33099 0.33130 0.33150 0.33218 0.33230 0.33304 0.33319 0.33349 0.33367 0.33435 0.33591 0.34151 0.34515 0.35973 0.36346 0.45843 RFO step: Lambda=-6.08822534D-08. 1 2 0.00124672 0.00000089 0.00000061 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 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 A88 A89 A90 A91 A92 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 2.82083 2.77509 2.79010 2.77143 2.96807 2.95195 2.92221 2.93400 2.93794 2.10969 2.90883 2.91816 2.10292 2.08658 2.92345 2.92985 2.09440 2.08816 2.08498 2.09110 2.09328 2.09222 2.07970 2.91529 2.09272 2.09288 2.08431 2.08539 2.08573 2.09123 2.08970 2.08447 2.09419 2.08963 2.08199 2.91930 2.09112 2.09140 2.92127 2.09926 2.09914 2.91795 2.09601 2.09618 2.09124 2.08972 2.09121 2.04073 1.96567 1.85912 1.94763 1.96315 1.91634 1.83158 1.94021 1.90165 1.78842 1.90802 2.09118 1.87851 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2.08572 2.09125 2.08969 2.08445 2.09422 2.08964 2.08195 2.91929 2.09113 2.09139 2.92128 2.09926 2.09915 2.91794 2.09601 2.09618 2.09124 2.08971 2.09121 2.04072 1.96546 1.85921 1.94752 1.96323 1.91629 1.83150 1.94029 1.90157 1.78831 1.90788 2.09114 1.87866 1.89026 1.91972 1.85182 1.94517 1.85268 1.93874 1.95165 1.98960 1.92802 1.82482 1.91001 1.91770 1.88998 2.00504 1.90785 1.85770 1.91027 1.89622 1.88257 1.94518 1.92860 1.92649 1.89375 1.87958 1.88851 1.91605 1.94797 1.96265 1.87803 1.87168 1.88391 1.99888 1.87538 1.87664 1.91703 1.91770 1.87362 1.96854 1.91196 1.91133 1.88617 1.88446 1.90007 1.94784 1.90818 1.96614 1.87549 1.88898 1.87360 1.93075 1.92866 1.93463 1.87906 1.89265 1.89664 1.95984 1.90036 1.90020 1.91795 1.91634 1.86668 1.97229 1.91168 1.91345 1.90416 1.90454 1.85394 1.97346 1.90396 1.90366 1.91246 1.91246 1.85399 1.93643 1.94758 1.93696 1.88130 1.87749 1.88127 -0.98374 3.06722 1.06488 0.95319 2.94985 -1.20500 -0.91233 -2.90844 1.24961 0.98912 -1.16993 3.08358 0.91753 2.96604 -1.14952 -1.17371 0.87479 3.04242 2.91493 -1.31975 0.84788 -0.97213 1.19662 -3.01352 1.13922 -2.97522 -0.90217 -3.05733 -0.88858 1.18446 -1.10340 1.00370 3.09197 3.12255 -1.05355 1.03473 1.10375 -3.07234 -0.98407 -2.84845 -0.76767 1.35254 -0.83425 1.24653 -2.91645 1.23628 -2.96613 -0.84593 3.03979 -1.08848 0.94046 0.93382 3.08873 -1.16552 -1.22824 0.92667 2.95561 -1.02116 3.12736 1.11530 1.02096 -1.11370 -3.12576 3.13783 1.00317 -1.00889 1.07295 -3.10869 -1.02599 -1.07441 1.02714 3.10984 -3.14072 -1.03918 1.04352 0.90456 2.97698 -1.22467 -1.24907 0.82336 2.90489 2.98252 -1.22824 0.85330 -1.17516 3.02876 0.92499 1.03483 -1.04444 3.13498 3.09497 1.01570 -1.08807 3.12180 -1.03338 0.99593 -1.04952 1.07849 3.10779 1.00778 3.13580 -1.11809 3.13410 -1.02227 1.00554 1.01614 -3.14024 -1.11242 -1.03244 1.09437 3.12218 3.13087 -1.01965 0.99841 0.99984 3.13251 -1.13262 -1.01876 1.11391 3.13197 -1.04312 -3.14136 1.04325 3.11216 1.01391 -1.08465 1.08441 -1.01383 -3.11240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.005637 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479986e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 4 6 8 9 7 18 10 11 19 20 12 13 21 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4927 1.4685 1.4765 1.4666 1.5706 1.5621 1.5464 1.5526 1.5547 1.1164 1.5393 1.5442 1.1128 1.1042 1.547 1.5504 1.1083 1.105 1.1033 1.1066 1.1077 1.1072 1.1005 1.5427 1.1074 1.1075 1.103 1.1035 1.1037 1.1066 1.1058 1.1031 1.1082 1.1058 1.1017 1.5448 1.1066 1.1067 1.5459 1.1109 1.1108 1.5441 1.1092 1.1092 1.1066 1.1058 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 4 5 4 4 4 6 6 8 1 1 1 3 3 7 1 1 1 2 2 10 2 2 2 3 3 19 4 4 4 12 12 13 3 3 3 22 22 23 3 3 3 25 25 26 5 5 5 14 14 28 5 5 5 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 10 10 10 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 6 6 8 9 8 9 9 3 7 18 7 18 18 2 10 11 10 11 11 3 19 20 19 20 20 12 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 116.925 112.6247 106.52 111.5911 112.4804 109.7981 104.9416 111.1661 108.9568 102.4686 109.3215 119.8158 107.6308 108.2931 109.9896 106.0929 111.4579 106.152 111.0825 111.8218 113.9984 110.4719 104.5531 109.434 109.873 108.2862 114.871 109.3134 106.4347 109.4637 108.6411 107.8662 111.4485 110.5057 110.376 108.5027 107.6924 108.2058 109.7866 111.6186 112.4391 107.6046 107.2349 107.943 114.5246 107.4593 107.5205 109.8431 109.8696 107.3499 112.7884 109.5477 109.5164 108.0668 107.9722 108.8627 111.604 109.3349 112.6468 107.4565 108.2282 107.3527 110.6267 110.5021 110.8429 107.6609 108.4465 108.6673 112.2913 108.8827 108.8724 109.8926 109.7969 106.9522 113.0015 109.533 109.6318 109.1009 109.1221 106.224 113.0706 109.089 109.0715 109.5757 109.5768 106.2253 110.9492 111.5881 110.979 107.7906 107.5728 107.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 4 4 4 13 13 13 21 21 21 4 4 4 12 12 12 21 21 21 5 5 5 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 7 18 2 10 11 1 10 11 3 19 20 1 7 18 1 7 18 1 7 18 2 19 20 2 19 20 2 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 13 21 12 13 21 12 13 21 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 -56.3687 175.7246 61.0053 54.601 168.9969 -69.0588 -52.2548 -166.613 71.6236 56.6602 -67.0477 176.661 52.5764 169.9607 -65.8642 -67.2468 50.1374 174.3125 167.0193 -75.5964 48.5787 -55.6921 68.5748 -172.6535 65.2857 -170.4474 -51.6758 -175.16 -50.8931 67.8786 -63.1961 57.5318 177.1846 178.9329 -60.3391 59.3136 63.2596 -176.0124 -56.3597 -163.1075 -43.8775 77.6016 -47.7077 71.5223 -166.9986 70.9284 -169.8416 -48.3625 174.1064 -62.4145 53.8371 53.4306 176.9098 -66.8386 -70.4263 53.0528 169.3044 -58.4204 179.2613 63.9772 58.5782 -63.7401 -179.0242 179.8679 57.5496 -57.7345 61.4923 -178.1016 -58.772 -61.5454 58.8607 178.1903 -179.9387 -59.5326 59.797 51.809 170.5522 -70.1807 -71.5901 47.1531 166.4202 170.8535 -70.4033 48.8638 -67.3528 173.5145 52.9834 59.2684 -59.8643 179.6046 177.3097 58.177 -62.3542 178.8438 -59.2267 57.0424 -60.1426 61.7869 178.056 57.7305 179.6601 -64.0708 179.5722 -58.5705 57.6164 58.2195 -179.9233 -63.7364 -59.155 62.7023 178.8891 179.3974 -58.4098 57.2158 57.2976 179.4903 -64.884 -58.3609 63.8318 179.4575 -59.768 -179.9889 59.7724 178.3119 58.0911 -62.1476 62.1304 -58.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385053 0.000000 2.495199 2.542927 0.000000 1.488125 2.936598 1.597342 0.000000 1.458419 1.460489 2.988023 2.533939 0.000000 2.800615 1.463193 1.563891 2.539129 2.446818 0.000000 2.371255 4.357210 2.792103 1.577788 3.768052 4.042059 0.000000 3.082329 3.087513 1.545518 2.602503 3.684321 2.533410 3.238366 0.000000 3.887985 3.803088 1.551026 2.645404 4.340334 2.448759 3.547283 2.545544 0.000000 2.414487 2.409809 4.292631 3.817562 1.547280 3.748807 4.735371 4.583182 5.751831 0.000000 2.479804 2.475221 3.770621 3.137192 1.543338 3.066097 4.398981 4.859918 4.770155 2.553428 0.000000 3.822376 5.557272 3.498388 2.661206 5.123235 4.906988 1.547899 3.998570 3.593590 6.227368 5.542433 0.000000 2.677271 5.012919 4.066700 2.547778 4.001982 5.021201 1.547647 4.591215 4.911822 4.694597 4.379528 2.489751 0.000000 2.948786 2.960597 4.525409 4.280259 2.608358 4.227535 4.944423 4.276215 6.066240 1.545250 3.961006 6.460726 5.081899 0.000000 4.370722 4.374721 6.067141 5.762968 3.976657 5.715819 6.283963 5.720491 7.607921 2.573135 5.124937 7.817777 6.209126 1.544889 0.000000 5.355559 5.366524 6.754245 6.611006 5.188184 6.574577 6.947621 6.062818 8.269561 3.958564 6.490726 8.418446 7.005632 2.580158 1.546288 0.000000 6.763533 6.770044 8.282255 8.077520 6.526291 8.042331 8.363716 7.604637 9.803501 5.154714 7.705898 9.842868 8.273755 3.962445 2.581581 1.543871 0.000000 2.120786 3.312831 2.207125 1.114462 2.802963 2.790179 2.192618 3.537648 2.781882 4.224308 2.810405 2.882850 2.790577 5.000809 6.451007 7.451910 8.876650 0.000000 3.268608 2.124761 2.203853 2.855676 2.790946 1.111574 4.405559 3.492857 2.582417 4.219052 2.806155 5.106652 5.252710 4.999666 6.451659 7.453999 8.879839 2.651425 0.000000 3.768853 2.034270 2.197902 3.508386 3.339879 1.104240 4.912242 2.682091 2.741879 4.425260 4.020625 5.681704 6.010454 4.679227 6.093093 6.795394 8.249867 3.830777 1.797374 0.000000 2.613562 4.479642 2.992598 2.178369 4.026539 4.293787 1.106966 2.872063 3.913660 4.754600 4.971870 2.174389 2.156577 4.608568 5.879235 6.320622 7.740253 3.087171 4.893971 5.018785 0.000000 3.591232 4.108586 2.209094 2.913547 4.491069 3.514456 2.999410 1.103396 2.842803 5.353359 5.630056 3.486042 4.442570 4.953941 6.333658 6.539647 8.060248 3.876033 4.364221 3.711831 2.448604 0.000000 2.726576 2.788583 2.193117 2.812098 3.257246 2.800650 3.403350 1.103450 3.509598 3.826877 4.650531 4.484601 4.505462 3.278214 4.667498 4.961552 6.503312 3.843940 3.853625 3.018952 2.867169 1.785925 0.000000 4.026019 3.424358 2.193318 3.565128 4.356944 2.748947 4.307093 1.104782 2.771382 5.210256 5.498187 4.921792 5.685208 4.830204 6.209672 6.442245 7.960140 4.378251 3.713914 2.432232 3.947288 1.782197 1.784408 0.000000 4.653024 4.033435 2.190825 3.588410 4.882190 2.616799 4.562609 2.805664 1.106247 6.226122 5.360973 4.633221 5.953638 6.449078 7.962692 8.545403 10.073619 3.768603 2.799786 2.443727 4.790495 3.224991 3.796320 2.576222 0.000000 4.132436 4.085302 2.217166 2.860560 4.463312 2.735737 3.843551 3.522314 1.106100 5.977657 4.521676 3.772171 5.001381 6.546536 8.085885 8.905009 10.415015 2.543388 2.396099 3.190209 4.465954 3.852468 4.377956 3.805866 1.785263 0.000000 4.391569 4.707348 2.222675 3.020520 5.111040 3.448372 3.426919 2.806876 1.095584 6.468061 5.603887 3.075887 4.880453 6.655789 8.180906 8.729165 10.269366 3.243988 3.648687 3.722178 3.721057 2.662382 3.843985 3.094026 1.761990 1.776105 0.000000 3.363039 2.641163 4.936661 4.653886 2.155362 4.066652 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4.835131 5.003373 0.000000 3.532909 4.089781 2.204983 2.868582 4.447332 3.519772 2.860948 1.105008 2.849444 5.280785 5.597225 3.056218 4.370218 4.854109 6.219723 6.418277 7.931637 3.839138 4.365809 3.749243 2.428137 0.000000 2.714750 2.755009 2.191779 2.807961 3.226861 2.790362 3.372960 1.103322 3.516653 3.770815 4.627680 4.230083 4.629142 3.194721 4.579756 4.870025 6.411706 3.840186 3.839928 3.034162 2.857521 1.792254 0.000000 4.028729 3.445348 2.192555 3.540234 4.370127 2.781254 4.198322 1.106560 2.778420 5.205664 5.518693 4.500449 5.671880 4.790178 6.168854 6.379390 7.902728 4.356678 3.750762 2.493879 3.932837 1.785700 1.790163 0.000000 4.636620 4.013282 2.191352 3.532571 4.849472 2.584128 4.443048 2.891981 1.107718 6.196031 5.303030 4.269271 5.777333 6.418554 7.939406 8.526471 10.059462 3.668159 2.736740 2.419204 4.832471 3.342480 3.858352 2.676272 0.000000 4.086209 4.152182 2.214273 2.751587 4.473693 2.817396 3.601903 3.522150 1.107155 5.975066 4.548000 3.381323 4.637475 6.512278 8.052257 8.855981 10.367330 2.415590 2.502960 3.286856 4.356307 3.811144 4.374593 3.837688 1.787368 0.000000 4.392132 4.708411 2.219495 3.021352 5.119800 3.456467 3.309504 2.751563 1.100527 6.445758 5.650978 2.690792 4.687520 6.579999 8.096333 8.614185 10.151890 3.272964 3.689958 3.702522 3.744995 2.604444 3.801642 2.994777 1.777808 1.785411 0.000000 3.358533 2.647694 4.924643 4.637557 2.149108 4.071749 5.732502 5.261858 6.316837 1.107421 2.743487 7.151144 5.932906 2.183150 2.814006 4.250508 5.281372 4.928595 4.416828 4.626501 5.665005 6.115146 4.523263 5.771701 6.637868 6.504688 7.133202 0.000000 2.644999 3.366869 4.908601 4.102262 2.149980 4.567303 4.811560 5.256974 6.342247 1.107507 2.745992 6.336454 4.654553 2.183554 2.795310 4.242641 5.259875 4.424358 4.902181 5.382725 4.724472 5.854572 4.507932 6.046432 6.932682 6.474427 6.983234 1.784499 0.000000 2.805113 2.803508 3.441164 2.882803 2.218244 2.819689 4.218618 4.769700 4.131826 3.528779 1.102971 5.179029 4.369880 4.798691 6.080715 7.368954 8.654081 2.245272 2.211520 3.798532 4.885286 5.468290 4.800078 5.394350 4.667608 3.704197 5.028661 3.763986 3.766681 0.000000 3.434567 2.733770 4.510722 4.125148 2.177797 3.478327 5.469652 5.530816 5.474937 2.791939 1.103540 6.649688 5.560900 4.238034 5.235127 6.651690 7.769581 3.821095 3.132411 4.238251 5.882970 6.388116 5.254057 6.051948 5.823950 5.245312 6.433634 2.521401 3.093975 1.785861 0.000000 2.734815 3.437789 4.490680 3.505730 2.177530 4.048031 4.486452 5.525043 5.501175 2.793649 1.103723 5.756093 4.157953 4.240414 5.228160 6.649779 7.758506 3.135016 3.786196 5.055566 4.976730 6.136480 5.240570 6.315011 6.156811 5.203416 6.262899 3.093962 2.525858 1.784939 1.795429 0.000000 4.195785 5.630365 3.433783 2.838487 5.318653 4.746327 2.208752 4.208687 3.055485 6.583453 5.543383 1.106630 2.889942 6.950006 8.366466 9.049587 10.494223 2.738589 4.739418 5.477311 3.102461 3.803087 4.898079 4.975365 4.107145 2.865708 2.611557 7.444948 6.708942 4.924012 6.559202 5.701093 0.000000 4.555367 6.386319 4.294340 3.545638 5.932419 5.762157 2.179204 4.531680 4.306467 6.907577 6.437716 1.105820 2.656094 6.987464 8.247977 8.722406 10.088808 3.854661 6.013680 6.480800 2.568606 3.797538 5.019825 5.403197 5.330280 4.437802 3.675071 7.910394 6.911498 6.067572 7.512361 6.442801 1.783722 0.000000 4.222606 5.468271 3.067646 2.990996 5.423378 4.616239 2.219042 3.155991 2.869451 6.525631 6.101194 1.103055 3.501174 6.495234 7.887666 8.291056 9.762890 3.490423 4.993572 5.124368 2.478497 2.401167 3.914038 3.842497 3.767412 3.321192 2.078012 7.439931 6.814507 5.670103 7.076862 6.409528 1.790256 1.779656 0.000000 3.362578 5.467011 4.312306 2.843143 4.487758 5.207482 2.200546 5.183887 4.744766 5.440750 4.430574 2.773164 1.108196 6.096964 7.279869 8.211938 9.475312 2.545813 5.124927 6.237592 3.094559 5.032050 5.356368 6.206536 5.830666 4.422291 4.783672 6.336237 5.139625 4.133981 5.515408 4.071480 2.692751 2.944520 3.839710 0.000000 3.770306 6.111673 4.872126 3.501007 5.148914 6.001510 2.197146 5.234944 5.485465 5.779713 5.531884 2.775155 1.105785 6.028903 7.049420 7.714039 8.907480 3.744928 6.218091 6.948898 2.494256 4.811205 5.259522 6.312643 6.569097 5.481997 5.284443 6.820111 5.423637 5.472726 6.622592 5.161391 3.280614 2.441652 3.727569 1.787290 0.000000 2.412629 4.795751 4.252188 2.725572 3.609538 4.993599 2.198442 4.794108 5.212123 4.140469 3.933153 3.497518 1.101743 4.642364 5.663114 6.578683 7.767315 2.932694 5.181824 6.024573 2.524776 4.750249 4.592408 5.886305 6.223533 5.175104 5.371076 5.137065 3.701480 4.095383 4.986797 3.477400 3.880122 3.697530 4.368853 1.792929 1.793454 0.000000 3.307739 2.576083 4.212879 4.385784 2.829733 3.783041 5.228084 3.780288 5.704480 2.170111 4.253860 6.511089 5.916920 1.106571 2.185016 2.815240 4.258899 5.163437 4.668626 4.017152 4.752976 4.565764 2.784277 4.138621 5.923735 6.303067 6.299507 2.516670 3.089989 4.976169 4.431324 4.784055 7.087682 7.241165 6.480174 6.628070 6.631576 5.347154 0.000000 2.554326 3.286142 4.157868 3.784366 2.812802 4.281053 4.168970 3.733582 5.696911 2.170089 4.244534 5.573291 4.615534 1.106723 2.183901 2.821144 4.255960 4.658125 5.102940 4.837664 3.550011 4.171342 2.718212 4.475523 6.216479 6.239041 6.092467 3.089516 2.532365 4.961772 4.773527 4.432985 6.280107 6.106465 5.717029 5.477440 5.168172 3.975519 1.778623 0.000000 4.471852 4.954961 6.484360 5.926687 4.236820 6.269827 6.315475 6.228113 8.031221 2.798598 5.221707 7.819534 6.283864 2.183597 1.110878 2.178911 2.798435 6.564504 6.908535 6.821341 5.790592 6.706523 5.198164 6.889492 8.526407 8.429293 8.526876 3.153638 2.571234 6.227409 5.412092 5.096138 8.460414 8.242491 8.120876 7.053183 6.751624 5.344511 3.100708 2.535648 0.000000 4.940582 4.515947 6.523390 6.328798 4.245128 5.942933 7.061666 6.263071 8.040394 2.792569 5.222988 8.516616 7.292762 2.184829 1.110817 2.179142 2.807104 6.931446 6.594199 6.269890 6.600655 6.966125 5.240233 6.683609 8.319968 8.478794 8.680865 2.585407 3.112854 6.234062 5.104890 5.396162 9.078123 9.118315 8.680053 7.977881 7.927993 6.428287 2.545360 3.100763 1.776936 0.000000 5.550016 5.153989 6.530988 6.671221 5.297889 6.291159 7.152358 5.692331 7.991634 4.236586 6.673478 8.403048 7.740986 2.805457 2.177481 1.109160 2.182242 7.560211 7.232636 6.362875 6.393166 6.213051 4.619186 5.913811 8.169559 8.713306 8.412583 4.430651 4.775487 7.492589 6.780174 7.014613 9.167460 8.938888 8.290888 8.624148 8.204405 7.102923 2.588272 3.150416 3.092502 2.528651 0.000000 5.126381 5.531316 6.477375 6.278410 5.282095 6.587669 6.404203 5.637349 7.967415 4.234664 6.665298 7.682176 6.789452 2.795830 2.177321 1.109248 2.182322 7.213813 7.508257 6.893048 5.539633 5.903769 4.554824 6.128670 8.364338 8.651199 8.238010 4.780538 4.438411 7.478440 7.008414 6.781160 8.543065 8.030805 7.688601 7.767581 7.065201 6.131682 3.124632 2.584260 2.535345 3.092559 1.774321 0.000000 6.837199 7.177971 8.592812 8.201140 6.710483 8.461901 8.392329 7.979798 10.134959 5.299102 7.799981 9.799144 8.433928 4.279191 2.844384 2.197916 1.106638 8.973635 9.238352 8.827254 7.646427 8.331126 6.883433 8.491493 10.549258 10.686511 10.516067 5.509095 5.182745 8.792034 7.928115 7.707300 10.588566 10.098443 9.966203 9.326632 8.691904 7.562981 4.819691 4.471150 2.611511 3.171813 3.108371 2.548211 0.000000 7.482802 7.504723 8.811324 8.709851 7.364895 8.694731 8.925261 7.942301 10.300678 6.082751 8.633444 10.211202 9.245591 4.776871 3.541455 2.205367 1.105830 9.597282 9.598319 8.856422 8.070992 8.279035 6.855502 8.257143 10.576543 10.998933 10.629721 6.267975 6.252273 9.553026 8.744781 8.737035 11.064158 10.551812 10.185843 10.199245 9.502152 8.505578 4.946347 4.946653 3.816307 3.822744 2.531397 2.531453 1.787545 0.000000 7.162749 6.889951 8.634015 8.507957 6.723392 8.232126 8.980317 8.019458 10.154595 5.301004 7.807363 10.377952 9.222407 4.285939 2.844868 2.198280 1.106620 9.256578 9.014758 8.417543 8.290062 8.554954 6.926935 8.337233 10.394975 10.737623 10.654720 5.206719 5.476296 8.804515 7.726103 7.915093 11.102096 10.839568 10.441290 10.056044 9.646904 8.375013 4.488834 4.823146 3.158679 2.621412 2.548695 3.108708 1.785701 1.787508 0.000000 0.6418368 0.2310528 0.2195018 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= 225 225 225 226 226 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11985 LenP2D= 37963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.548523146478 -738.697642192186 -0.149119045708 -739.021809946834 -0.324167754648 -739.024677696863 -0.002867750029 -739.029999326518 -0.005321629655 -739.030138997479 -0.000139670962 -739.030145763882 -0.000006766403 -739.030302192441 -0.000156428559 -739.030302794957 -0.000000602516 -739.030302770531 0.000000024425 -739.030302961982 -0.000000191450 -739.030302965803 -0.000000003821 -739.030302966224 -0.000000000421 -739.030302966297 -0.000000000073 -739.030302966288 0.000000000009 -739.030302966 15 7.350548369503e+02 -4.461788324032e+03 1.616555315541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.83422199e-01 1.28847485e-01 6.13092439e-02 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 8 8 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 1 1 1 1 -0.004960903 -0.004295673 -0.001349481 -0.004093365 0.005078969 -0.006080955 0.000612602 -0.004101130 0.002590913 0.000923050 0.001483506 -0.000075071 -0.001181272 0.000835536 0.003721165 -0.001457376 -0.001039793 0.001852816 0.000385953 0.003330677 -0.002058280 -0.001699588 -0.002692580 0.001509230 0.001100233 -0.002320424 0.002907969 0.000988848 -0.001127336 -0.001104256 0.001658215 0.001263650 0.002227080 0.000153202 0.004409303 -0.001766779 -0.004924479 -0.000847144 0.003475830 0.002300443 0.000185145 -0.000987706 -0.000162811 0.000359455 0.000610394 0.000496589 -0.000241096 -0.000679332 -0.000407900 -0.000096552 -0.000022663 0.002667392 0.000555297 -0.000206061 0.000385906 0.000009804 0.000599960 0.001286584 -0.000096922 -0.000074242 -0.000600818 0.000625402 -0.001312853 0.001422483 -0.000926770 0.000312170 -0.000282203 0.000254734 0.000663001 0.000509976 0.000898860 -0.000693601 -0.001062726 0.001291286 0.000110340 -0.000080829 0.000031505 0.001012361 0.001671422 -0.005955708 -0.000592371 0.000577235 0.000592749 0.000099546 0.000477835 -0.000175553 0.000252361 0.000147567 -0.000251261 -0.000567726 -0.000914086 0.000124212 -0.000467636 -0.000480778 -0.000862433 -0.000106310 0.000024687 0.000918859 0.000435986 -0.001140279 -0.000166344 0.000986446 0.001453393 0.003126181 -0.005722423 0.001309938 0.000404549 0.000170261 0.001616750 -0.000473069 -0.000668101 0.000752105 -0.000725651 -0.000187211 -0.000300328 0.000471603 -0.000122545 0.000066592 -0.000456554 0.000381339 0.000069897 -0.000401396 0.000348066 -0.000142864 0.000462466 -0.000043052 -0.000113451 0.000332213 -0.000092685 0.000094144 -0.000243574 0.000194855 0.000267874 -0.000269203 0.000758451 0.000596989 -0.000085248 -0.000465629 -0.000011850 0.000805452 0.000226429 0.006080955 0.001721771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.035623523259 -739.035660610204 -0.000037086945 -739.035660586595 0.000000023609 -739.035660660510 -0.000000073915 -739.035660665332 -0.000000004822 -739.035660666470 -0.000000001138 -739.035660666493 -0.000000000023 -739.035660666530 -0.000000000037 -739.035660667 8 7.350611960218e+02 -4.470997934415e+03 1.621140074881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754961 -18.752976 -9.992284 -9.945292 -9.936982 -9.915111 -9.899696 -9.887590 -9.884965 -9.883046 -9.882301 -9.878933 -9.875932 -9.875443 -9.872135 -9.871739 -9.870360 -0.957631 -0.894099 -0.754810 -0.712981 -0.707970 -0.688824 -0.653879 -0.619909 -0.617378 -0.606070 -0.601816 -0.593029 -0.539628 -0.523196 -0.501133 -0.497066 -0.465652 -0.453264 -0.426199 -0.411337 -0.406436 -0.400115 -0.394908 -0.379008 -0.376273 -0.372134 -0.363843 -0.359396 -0.349236 -0.346967 -0.343076 -0.338567 -0.335258 -0.329445 -0.324319 -0.318275 -0.314632 -0.312480 -0.295759 -0.291519 -0.290456 -0.284235 -0.278294 -0.276880 -0.273660 -0.269124 -0.263958 -0.254945 -0.245017 -0.205593 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220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75496 -18.75298 -9.99228 -9.94529 -9.93698 -9.91511 -9.89970 -9.88759 -9.88496 -9.88305 -9.88230 -9.87893 -9.87593 -9.87544 -9.87213 -9.87174 -9.87036 -0.95763 -0.89410 -0.75481 -0.71298 -0.70797 -0.68882 -0.65388 -0.61991 -0.61738 -0.60607 -0.60182 -0.59303 -0.53963 -0.52320 -0.50113 -0.49707 -0.46565 -0.45326 -0.42620 -0.41134 -0.40644 -0.40012 -0.39491 -0.37901 -0.37627 -0.37213 -0.36384 -0.35940 -0.34924 -0.34697 -0.34308 -0.33857 -0.33526 -0.32945 -0.32432 -0.31828 -0.31463 -0.31248 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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 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 1 O 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0.72429 0.70146 0.93187 0.90715 0.86293 0.24981 0.21945 0.14467 1.17427 0.81422 0.72271 0.62049 0.86486 0.91439 0.88448 0.05803 0.16905 0.14049 1.17432 0.81422 0.72387 0.61713 0.86849 0.90078 0.88007 0.07832 0.16055 0.13213 1.17431 0.81428 0.72444 0.60756 0.86041 0.90410 0.88409 0.05856 0.17717 0.15489 1.17427 0.81436 0.72503 0.68401 0.87130 0.91379 0.91280 0.14659 0.23040 0.22544 0.51622 0.30719 0.51570 0.29787 0.51615 0.25864 0.51517 0.25842 0.51295 0.27318 0.50874 0.22897 0.51068 0.28784 0.51007 0.27584 0.51067 0.27934 0.51417 0.25112 0.51145 0.28596 0.51160 0.28870 0.51284 0.27353 0.50823 0.25673 0.50808 0.26008 0.51106 0.28077 0.51068 0.27376 0.51518 0.27415 0.51057 0.29476 0.51175 0.27924 0.50882 0.23579 0.51185 0.27478 0.51192 0.27873 0.51374 0.30381 0.51374 0.30282 0.51418 0.28925 0.51420 0.29050 0.51104 0.28016 0.51151 0.27461 0.51102 0.27984 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 O O 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 H H H H -0.312686 -0.260414 0.321667 -0.022420 0.372803 -0.407368 -0.110602 -0.750549 -0.757771 -0.458646 -0.737851 -0.715045 -0.730162 -0.362978 -0.349875 -0.359800 -0.698002 0.176594 0.186435 0.225218 0.226409 0.213872 0.262295 0.201481 0.214088 0.209992 0.234709 0.202598 0.199702 0.213630 0.235035 0.231839 0.208171 0.215561 0.210673 0.194674 0.209013 0.255386 0.213372 0.209351 0.182452 0.183445 0.196574 0.195303 0.208809 0.213883 0.209136 0.00000 7.97281201e-01 1.05519479e-01 9.00341099e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0265 0.2682 0.2288 2.0569 -106.1483 -108.9200 -106.9994 1.6809 -1.7871 1.7599 1.2076 -1.5641 0.3565 1.6809 -1.7871 1.7599 22.5696 7.0255 3.7781 7.7686 12.9135 3.0413 1.8016 11.7841 2.4229 -1.0647 -5627.1831 -1386.6182 -1119.5085 -51.1468 22.8340 -33.0044 3.8290 -9.4036 -7.4917 -1131.9149 -1095.1406 -411.9233 3.7307 -10.6636 2.3233 0 -739.0356607 3.632E-9 1.433E-5 0.8978483,-1.1628909,0.2650426,1.2497053,-1.3286964,1.308455 C01 [X(C15H30O2)] 0.7972812 0.1055195 0.0900341 @ 0.000033718 -0.000000226 0.000018669 -0.000015604 -0.000007088 -0.000004282 0.000024202 -0.000023017 0.000018016 0.000023100 -0.000019823 -0.000018758 0.000006288 -0.000008794 -0.000018288 -0.000000091 0.000022819 0.000005896 -0.000034438 0.000051922 -0.000077202 -0.000004955 0.000006657 0.000004839 -0.000014350 -0.000033527 -0.000040727 -0.000016198 -0.000018611 0.000015621 0.000019828 0.000005353 0.000019702 0.000031667 -0.000021380 0.000010871 -0.000013639 -0.000033774 0.000007440 0.000002855 -0.000004206 0.000002480 0.000001775 0.000004190 -0.000005174 -0.000003343 0.000001716 -0.000001337 -0.000002655 0.000000793 -0.000002148 -0.000014272 0.000010223 0.000020294 -0.000004362 -0.000001950 0.000013256 -0.000001908 0.000007884 0.000008525 -0.000006851 -0.000000784 -0.000000627 -0.000002992 0.000013414 -0.000006000 0.000000521 0.000011762 0.000001662 -0.000009577 0.000003968 -0.000000615 -0.000007370 0.000011213 0.000004292 -0.000000850 0.000008268 0.000013632 -0.000003267 0.000042285 0.000019884 0.000010018 -0.000004686 0.000002483 -0.000000157 -0.000006510 0.000005172 0.000002111 -0.000011162 0.000006405 -0.000002798 -0.000007996 0.000003361 0.000000577 -0.000015782 -0.000005510 0.000001735 -0.000004658 -0.000004614 -0.000002891 0.000004042 -0.000014247 -0.000000917 -0.000002583 0.000003408 0.000002970 0.000002698 0.000001473 -0.000000390 -0.000003724 -0.000008693 0.000010633 -0.000000684 -0.000003137 -0.000003944 0.000005871 -0.000000549 -0.000003194 0.000008072 0.000000287 0.000003296 -0.000002706 -0.000000507 -0.000002869 -0.000000394 0.000005986 -0.000001949 0.000005244 0.000002298 -0.000001367 0.000002497 -0.000003989 0.000000648 -0.000000376 -0.000002818 0.000001212 0.000005010 0.000000475 0.000000044 -0.000001461 0.000002797 212.15929999999992 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242163 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15389.inp" -scrdir="/scratch/" chk=000242163-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242163 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000035 0.038917 0.010687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.260448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.7610041737 230 528 230 68 68 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 47 47 47 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 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412232 0.000000 2.493665 2.540576 0.000000 1.492719 2.928353 1.570637 0.000000 1.468515 1.476458 2.980660 2.523885 0.000000 2.813345 1.466575 1.562105 2.510453 2.448827 0.000000 2.376422 4.335627 2.704110 1.554691 3.768250 3.976533 0.000000 3.062480 3.078461 1.546367 2.577914 3.666011 2.543181 3.143949 0.000000 3.875145 3.820822 1.552605 2.596604 4.340428 2.470105 3.397462 2.556487 0.000000 2.403982 2.411182 4.268918 3.799183 1.539288 3.742731 4.742102 4.540991 5.737420 0.000000 2.490043 2.490950 3.771866 3.132120 1.544226 3.068975 4.407889 4.851583 4.779906 2.553667 0.000000 3.814827 5.424567 3.235076 2.614086 5.099514 4.699897 1.547025 3.641667 3.222822 6.205579 5.608196 0.000000 2.828607 5.130299 4.011641 2.532834 4.154158 5.015704 1.550409 4.592529 4.702485 4.935526 4.462742 2.528926 0.000000 2.928760 2.935259 4.475944 4.248536 2.592433 4.198014 4.936825 4.202980 6.022898 1.542702 3.953703 6.355972 5.357943 0.000000 4.335837 4.357535 6.016523 5.723859 3.958105 5.694480 6.269460 5.642046 7.564232 2.564056 5.116391 7.721010 6.501118 1.544824 0.000000 5.324398 5.337794 6.694733 6.571966 5.169264 6.542338 6.931180 5.972868 8.212334 3.949628 6.480571 8.271597 7.311586 2.577307 1.545868 0.000000 6.721023 6.748135 8.222564 8.030976 6.504463 8.017115 8.338076 7.514368 9.747392 5.141781 7.693473 9.703980 8.575433 3.958293 2.577741 1.544111 0.000000 2.139469 3.312228 2.185278 1.116402 2.805904 2.758299 2.180136 3.519035 2.726296 4.223624 2.817480 2.937435 2.691855 4.985630 6.431474 7.430138 8.849302 0.000000 3.259815 2.128569 2.198931 2.806023 2.776817 1.112818 4.320966 3.501733 2.609027 4.203507 2.790728 4.939749 5.169578 4.965659 6.427163 7.420871 8.853975 2.588729 0.000000 3.793687 2.045445 2.198188 3.482977 3.354554 1.104171 4.842379 2.716435 2.760542 4.439880 4.024674 5.408346 6.010259 4.674772 6.101713 6.791508 8.258011 3.791626 1.796837 0.000000 2.494862 4.411597 2.977545 2.149516 3.920824 4.252982 1.108311 2.856669 3.901827 4.614745 4.875936 2.172035 2.164826 4.467065 5.710730 6.172640 7.570017 3.064398 4.835132 5.003373 0.000000 3.532909 4.089781 2.204983 2.868582 4.447332 3.519772 2.860947 1.105008 2.849443 5.280786 5.597225 3.056217 4.370218 4.854110 6.219723 6.418277 7.931637 3.839138 4.365809 3.749243 2.428137 0.000000 2.714750 2.755010 2.191779 2.807961 3.226862 2.790362 3.372960 1.103322 3.516653 3.770816 4.627681 4.230084 4.629143 3.194722 4.579756 4.870025 6.411706 3.840187 3.839929 3.034162 2.857521 1.792254 0.000000 4.028729 3.445348 2.192555 3.540233 4.370127 2.781253 4.198322 1.106560 2.778420 5.205665 5.518693 4.500448 5.671880 4.790178 6.168854 6.379390 7.902728 4.356678 3.750762 2.493879 3.932837 1.785700 1.790163 0.000000 4.636620 4.013283 2.191352 3.532570 4.849472 2.584128 4.443048 2.891981 1.107718 6.196031 5.303030 4.269271 5.777334 6.418555 7.939406 8.526471 10.059462 3.668159 2.736740 2.419204 4.832471 3.342480 3.858353 2.676273 0.000000 4.086209 4.152182 2.214274 2.751587 4.473693 2.817396 3.601903 3.522151 1.107155 5.975066 4.548000 3.381323 4.637476 6.512278 8.052257 8.855980 10.367330 2.415590 2.502960 3.286855 4.356307 3.811144 4.374593 3.837688 1.787367 0.000000 4.392132 4.708411 2.219495 3.021351 5.119799 3.456467 3.309504 2.751564 1.100527 6.445758 5.650978 2.690793 4.687520 6.579999 8.096332 8.614185 10.151889 3.272964 3.689958 3.702522 3.744995 2.604444 3.801642 2.994777 1.777807 1.785412 0.000000 3.358533 2.647694 4.924643 4.637557 2.149108 4.071748 5.732501 5.261858 6.316837 1.107420 2.743487 7.151144 5.932905 2.183150 2.814006 4.250508 5.281372 4.928595 4.416828 4.626501 5.665005 6.115146 4.523263 5.771701 6.637868 6.504687 7.133202 0.000000 2.645000 3.366870 4.908601 4.102263 2.149980 4.567303 4.811560 5.256974 6.342247 1.107507 2.745992 6.336455 4.654553 2.183554 2.795310 4.242640 5.259874 4.424359 4.902182 5.382725 4.724473 5.854573 4.507932 6.046432 6.932682 6.474428 6.983235 1.784499 0.000000 2.805113 2.803508 3.441164 2.882803 2.218244 2.819689 4.218618 4.769701 4.131826 3.528779 1.102971 5.179029 4.369880 4.798690 6.080714 7.368953 8.654080 2.245272 2.211520 3.798532 4.885286 5.468290 4.800078 5.394349 4.667608 3.704197 5.028661 3.763985 3.766681 0.000000 3.434567 2.733770 4.510722 4.125148 2.177797 3.478326 5.469651 5.530816 5.474937 2.791938 1.103539 6.649688 5.560900 4.238033 5.235127 6.651690 7.769581 3.821095 3.132410 4.238251 5.882970 6.388116 5.254057 6.051948 5.823950 5.245312 6.433634 2.521400 3.093975 1.785860 0.000000 2.734815 3.437788 4.490680 3.505730 2.177530 4.048030 4.486452 5.525043 5.501174 2.793649 1.103723 5.756093 4.157953 4.240414 5.228159 6.649779 7.758505 3.135015 3.786195 5.055566 4.976730 6.136480 5.240570 6.315010 6.156810 5.203415 6.262899 3.093961 2.525858 1.784938 1.795429 0.000000 4.195786 5.630366 3.433783 2.838487 5.318653 4.746327 2.208752 4.208688 3.055485 6.583454 5.543384 1.106630 2.889942 6.950006 8.366466 9.049587 10.494223 2.738590 4.739419 5.477311 3.102461 3.803087 4.898080 4.975366 4.107145 2.865708 2.611558 7.444949 6.708943 4.924013 6.559202 5.701094 0.000000 4.555368 6.386319 4.294340 3.545638 5.932419 5.762157 2.179205 4.531680 4.306467 6.907578 6.437717 1.105820 2.656094 6.987464 8.247977 8.722406 10.088808 3.854661 6.013680 6.480800 2.568606 3.797537 5.019825 5.403196 5.330280 4.437803 3.675072 7.910394 6.911499 6.067572 7.512361 6.442802 1.783722 0.000000 4.222606 5.468271 3.067645 2.990995 5.423378 4.616239 2.219043 3.155991 2.869451 6.525631 6.101194 1.103054 3.501175 6.495234 7.887666 8.291056 9.762890 3.490423 4.993572 5.124368 2.478497 2.401167 3.914038 3.842496 3.767411 3.321192 2.078012 7.439931 6.814507 5.670103 7.076861 6.409528 1.790256 1.779656 0.000000 3.362578 5.467010 4.312305 2.843143 4.487757 5.207481 2.200546 5.183887 4.744765 5.440750 4.430574 2.773164 1.108196 6.096964 7.279868 8.211937 9.475311 2.545813 5.124926 6.237591 3.094559 5.032050 5.356368 6.206536 5.830666 4.422291 4.783673 6.336237 5.139625 4.133981 5.515407 4.071479 2.692751 2.944521 3.839710 0.000000 3.770306 6.111673 4.872126 3.501006 5.148914 6.001509 2.197146 5.234945 5.485465 5.779713 5.531885 2.775155 1.105785 6.028903 7.049420 7.714039 8.907480 3.744928 6.218091 6.948898 2.494256 4.811204 5.259522 6.312643 6.569097 5.481997 5.284443 6.820111 5.423637 5.472726 6.622592 5.161391 3.280614 2.441652 3.727569 1.787291 0.000000 2.412629 4.795751 4.252188 2.725572 3.609538 4.993599 2.198441 4.794109 5.212123 4.140470 3.933153 3.497518 1.101742 4.642364 5.663114 6.578683 7.767315 2.932694 5.181824 6.024573 2.524775 4.750248 4.592409 5.886305 6.223533 5.175104 5.371076 5.137065 3.701481 4.095383 4.986797 3.477400 3.880122 3.697530 4.368853 1.792929 1.793454 0.000000 3.307739 2.576083 4.212879 4.385784 2.829733 3.783041 5.228084 3.780288 5.704479 2.170111 4.253860 6.511090 5.916920 1.106572 2.185017 2.815240 4.258899 5.163437 4.668626 4.017152 4.752977 4.565765 2.784277 4.138621 5.923735 6.303067 6.299507 2.516670 3.089989 4.976169 4.431323 4.784055 7.087682 7.241166 6.480174 6.628069 6.631576 5.347154 0.000000 2.554325 3.286143 4.157868 3.784367 2.812802 4.281053 4.168970 3.733582 5.696911 2.170090 4.244535 5.573291 4.615534 1.106724 2.183900 2.821143 4.255960 4.658125 5.102940 4.837665 3.550011 4.171342 2.718212 4.475523 6.216479 6.239041 6.092467 3.089517 2.532366 4.961772 4.773527 4.432985 6.280107 6.106465 5.717029 5.477440 5.168172 3.975520 1.778624 0.000000 4.471852 4.954961 6.484360 5.926688 4.236821 6.269827 6.315475 6.228113 8.031221 2.798599 5.221707 7.819535 6.283865 2.183597 1.110878 2.178911 2.798434 6.564505 6.908536 6.821342 5.790593 6.706524 5.198165 6.889492 8.526408 8.429293 8.526877 3.153639 2.571234 6.227409 5.412093 5.096139 8.460415 8.242492 8.120877 7.053183 6.751624 5.344512 3.100709 2.535649 0.000000 4.940582 4.515947 6.523390 6.328798 4.245128 5.942933 7.061666 6.263070 8.040393 2.792569 5.222988 8.516616 7.292763 2.184828 1.110818 2.179142 2.807104 6.931445 6.594198 6.269890 6.600655 6.966125 5.240232 6.683609 8.319967 8.478794 8.680865 2.585408 3.112854 6.234061 5.104889 5.396162 9.078123 9.118315 8.680053 7.977880 7.927993 6.428288 2.545360 3.100763 1.776936 0.000000 5.550015 5.153988 6.530987 6.671221 5.297889 6.291159 7.152358 5.692330 7.991634 4.236586 6.673477 8.403048 7.740986 2.805457 2.177482 1.109160 2.182242 7.560211 7.232636 6.362875 6.393166 6.213051 4.619185 5.913811 8.169559 8.713306 8.412583 4.430651 4.775487 7.492588 6.780173 7.014612 9.167461 8.938888 8.290889 8.624148 8.204405 7.102923 2.588272 3.150416 3.092501 2.528651 0.000000 5.126381 5.531316 6.477376 6.278410 5.282095 6.587669 6.404202 5.637349 7.967415 4.234664 6.665298 7.682177 6.789452 2.795831 2.177321 1.109248 2.182321 7.213813 7.508258 6.893048 5.539633 5.903770 4.554824 6.128670 8.364339 8.651199 8.238010 4.780539 4.438411 7.478440 7.008414 6.781160 8.543065 8.030805 7.688601 7.767580 7.065200 6.131682 3.124633 2.584260 2.535344 3.092559 1.774322 0.000000 6.837198 7.177971 8.592812 8.201141 6.710483 8.461900 8.392329 7.979797 10.134959 5.299102 7.799981 9.799145 8.433928 4.279190 2.844384 2.197916 1.106638 8.973634 9.238352 8.827254 7.646427 8.331127 6.883433 8.491493 10.549258 10.686511 10.516067 5.509095 5.182744 8.792034 7.928114 7.707300 10.588567 10.098443 9.966203 9.326632 8.691904 7.562981 4.819691 4.471150 2.611510 3.171813 3.108371 2.548210 0.000000 7.482801 7.504723 8.811323 8.709850 7.364894 8.694730 8.925260 7.942300 10.300677 6.082751 8.633444 10.211202 9.245590 4.776870 3.541456 2.205367 1.105830 9.597282 9.598319 8.856422 8.070992 8.279035 6.855501 8.257142 10.576543 10.998933 10.629720 6.267975 6.252273 9.553025 8.744780 8.737035 11.064158 10.551812 10.185842 10.199245 9.502152 8.505578 4.946347 4.946653 3.816307 3.822743 2.531396 2.531453 1.787546 0.000000 7.162748 6.889951 8.634014 8.507957 6.723392 8.232125 8.980317 8.019457 10.154595 5.301004 7.807362 10.377952 9.222406 4.285939 2.844869 2.198280 1.106621 9.256577 9.014757 8.417544 8.290062 8.554955 6.926934 8.337233 10.394975 10.737623 10.654719 5.206719 5.476296 8.804515 7.726102 7.915093 11.102096 10.839568 10.441290 10.056044 9.646904 8.375012 4.488834 4.823146 3.158678 2.621411 2.548695 3.108708 1.785701 1.787509 0.000000 C15H30O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,12,13,8,9,11,16,15,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s15;s16;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6418367 0.2310528 0.2195018 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= 13203 NPrTT= 64708 LenC2= 11985 LenP2D= 37963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.558026641096 -738.705385994820 -0.147359353724 -739.027079480760 -0.321693485939 -739.030032221289 -0.002952740530 -739.035473190795 -0.005440969506 -739.035627342236 -0.000154151441 -739.035633796239 -0.000006454003 -739.035688026060 -0.000054229821 -739.035688557817 -0.000000531757 -739.035688616790 -0.000000058974 -739.035688809668 -0.000000192877 -739.035688814155 -0.000000004487 -739.035688814719 -0.000000000564 -739.035688814759 -0.000000000040 -739.035688814725 0.000000000035 -739.035688815 15 7.350611143462e+02 -4.470997891746e+03 1.621140084411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039512. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.45D+02 1.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.03D+01 5.83D-01. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.76D-02 1.12D-02. 140 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.02D-06 1.16D-04. 53 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.71D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.21D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.237 -1.286 157.759 5.229 0.310 157.522 265.211 -2.631 257.130 5.650 4.060 253.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4123.100S Thu Feb 1 17:37:16 2018 -18.75496 -18.75299 -9.99229 -9.94529 -9.93698 -9.91511 -9.89969 -9.88759 -9.88496 -9.88304 -9.88230 -9.87893 -9.87593 -9.87544 -9.87213 -9.87174 -9.87036 -0.95763 -0.89410 -0.75481 -0.71298 -0.70797 -0.68882 -0.65388 -0.61991 -0.61738 -0.60607 -0.60181 -0.59303 -0.53963 -0.52320 -0.50113 -0.49707 -0.46565 -0.45326 -0.42620 -0.41134 -0.40643 -0.40011 -0.39491 -0.37901 -0.37627 -0.37213 -0.36384 -0.35940 -0.34923 -0.34697 -0.34308 -0.33857 -0.33526 -0.32944 -0.32432 -0.31828 -0.31463 -0.31248 -0.29576 -0.29152 -0.29045 -0.28423 -0.27829 -0.27688 -0.27366 -0.26912 -0.26396 -0.25495 -0.24502 -0.20559 -0.19920 0.05873 0.06809 0.06943 0.08632 0.09885 0.10044 0.10176 0.10722 0.11088 0.11798 0.12043 0.12425 0.12675 0.13211 0.13381 0.14179 0.14225 0.15175 0.15380 0.15611 0.16375 0.16718 0.16933 0.17005 0.17519 0.17860 0.18008 0.18529 0.18642 0.18917 0.19316 0.19872 0.20332 0.20870 0.21022 0.21602 0.22019 0.22331 0.22546 0.22846 0.23012 0.24440 0.24574 0.25636 0.26237 0.26466 0.26754 0.27237 0.28313 0.28583 0.29288 0.30293 0.30858 0.31513 0.32034 0.32360 0.32955 0.33661 0.34079 0.34886 0.35669 0.36107 0.36718 0.38319 0.38493 0.38985 0.39874 0.40370 0.41050 0.41464 0.41986 0.42695 0.43491 0.45727 0.46781 0.47297 0.49154 0.50116 0.50801 0.51508 0.51594 0.52890 0.53643 0.53774 0.56901 0.58211 0.59027 0.61032 0.63209 0.66958 0.72709 0.75804 0.80317 0.84162 0.84513 0.87015 0.87572 0.89510 0.90371 0.93390 0.93920 0.95062 0.96824 0.97204 0.98730 0.99494 1.00748 1.01064 1.01651 1.02309 1.03453 1.06278 1.07445 1.07974 1.08914 1.09232 1.10153 1.10949 1.12416 1.13077 1.14263 1.14488 1.15696 1.16342 1.17279 1.17829 1.18686 1.19075 1.20263 1.22162 1.23404 1.24754 1.27716 1.29138 1.30355 1.32176 1.33094 1.33553 1.35337 1.39111 1.46431 1.49936 1.56712 1.80330 1.88769 22.45352 22.50071 22.55963 22.57036 22.61354 22.61745 22.62523 22.63571 22.65678 22.66102 22.67172 22.68953 22.70371 22.70949 22.71887 41.58383 41.62175 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 O O 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 H H H H -0.312647 -0.260356 0.321766 -0.022513 0.372627 -0.407501 -0.110530 -0.750528 -0.757756 -0.458658 -0.737746 -0.715045 -0.730146 -0.362984 -0.349873 -0.359793 -0.698003 0.176623 0.186474 0.225242 0.226383 0.213861 0.262295 0.201466 0.214077 0.209988 0.234694 0.202603 0.199710 0.213617 0.235029 0.231824 0.208169 0.215565 0.210659 0.194663 0.209009 0.255398 0.213385 0.209359 0.182457 0.183441 0.196573 0.195297 0.208808 0.213880 0.209135 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 O O C C C C C C C C C C C C C C C -0.312647 -0.260356 0.321766 0.154110 0.372627 0.004216 0.115854 -0.072906 -0.098997 -0.056345 -0.057275 -0.080652 -0.071077 0.059761 0.016024 0.032077 -0.066180 0.00000 -7.98538054e-01 -9.17996976e-02 9.37142829e-02 1.89237447e+02 -1.28597776e+00 1.57758886e+02 5.22910529e+00 3.10489032e-01 1.57521622e+02 -7.8937 -4.6711 -0.0007 -0.0004 -0.0002 9.1789 30.2502 41.4242 57.9092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2184 41.3833 57.5859 67.0613 81.6517 107.1684 118.2286 126.4288 145.6943 161.4961 176.9463 190.6649 206.9638 214.4244 228.5239 229.2960 238.4021 254.3260 274.6650 288.5518 297.1186 318.2015 330.3681 337.5705 375.8711 402.1878 414.7837 435.4529 449.7458 488.7417 505.3389 526.0138 554.9157 664.7609 717.1623 727.9780 753.0450 767.4222 794.2295 842.7710 853.4446 883.8441 896.4077 911.6369 916.9881 922.7353 929.5484 938.7591 953.7406 955.8967 973.8585 982.8050 1002.8462 1022.1701 1032.1524 1041.1634 1063.0873 1066.4292 1089.4752 1118.0121 1133.2831 1139.3414 1160.3693 1174.3237 1178.3984 1203.4540 1211.0206 1215.3484 1237.5554 1244.6902 1267.4095 1274.4952 1277.1352 1283.7477 1297.8368 1307.6571 1311.7176 1317.8730 1342.0609 1350.7287 1352.7505 1359.8454 1370.0733 1376.0976 1380.8872 1386.5511 1393.1669 1400.1437 1441.5766 1450.9063 1461.6257 1463.5590 1465.7867 1466.8786 1468.4265 1471.3753 1475.7157 1476.1205 1477.6269 1481.4297 1482.9181 1485.2193 1489.8162 1490.5471 1501.6838 2906.0071 2937.1768 2947.3564 2966.4223 2969.8677 2970.2188 2971.0085 2977.0834 2979.9847 2985.5710 2988.7997 2994.4351 2994.7182 2998.1983 3019.8826 3036.7135 3049.1631 3054.9776 3058.9184 3063.4484 3067.0197 3067.9200 3068.4113 3068.5093 3082.3469 3094.1063 3094.2395 3099.1354 3103.9754 3107.4490 3.4286 3.2663 1.6248 2.5914 2.8331 2.6576 2.2834 1.8314 1.4486 1.4404 2.0708 1.9040 1.0641 1.2709 1.6755 1.1558 1.8438 1.9318 3.3017 2.7909 2.8109 2.0385 2.8346 2.3877 2.5574 2.3024 2.2806 3.3308 2.5403 3.3360 3.1061 3.4487 4.1650 4.2359 2.5309 1.1655 1.5438 3.1744 1.9962 1.9920 1.5237 1.9540 2.2371 1.9031 1.8292 1.2515 2.8715 1.4017 1.2824 1.6158 1.6665 1.7212 4.1030 1.6706 2.9536 1.3264 3.3568 2.2083 2.3956 2.2217 3.0089 2.4871 1.9856 2.4425 1.8699 1.6140 1.7376 2.0864 1.8546 1.6294 1.2535 1.3802 1.5268 1.0609 1.1514 1.4208 1.4341 1.4299 1.4043 1.5535 1.3980 1.6575 1.2061 1.2163 1.2027 1.2186 1.2185 1.2004 1.0836 1.0762 1.0508 1.0575 1.0648 1.0522 1.0549 1.0683 1.0523 1.0430 1.0510 1.0577 1.0679 1.0544 1.0707 1.0756 1.0506 1.0818 1.0665 1.0587 1.0577 1.0376 1.0386 1.0389 1.0373 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