Gaussian 09 GINC-KIMIK2132 CBGUSER 000062914 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4707.inp" -scrdir="/scratch/" chk=000062914.chk nprocshared=8 mem=31GB #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 000062914 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 7 35 8 36 9 37 14 42 7 11 20 8 21 9 22 10 23 14 24 12 25 26 13 27 28 15 29 30 31 32 16 33 34 17 38 39 18 40 41 19 43 44 45 46 47 1.4302 1.43 1.425 0.9717 1.4291 0.9724 1.425 0.9724 1.4161 0.9725 1.5325 1.5253 1.0986 1.5289 1.0976 1.5295 1.0965 1.5321 1.0967 1.5256 1.0984 1.5285 1.0974 1.0957 1.5295 1.0968 1.0964 1.5298 1.0969 1.0967 1.0949 1.0938 1.5304 1.0969 1.0968 1.5305 1.0966 1.0965 1.5302 1.0971 1.0972 1.5207 1.0965 1.0966 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 14 1 1 1 7 7 11 2 2 2 6 6 8 3 3 3 7 7 9 4 4 4 8 8 10 1 1 1 9 9 14 6 6 6 12 12 25 11 11 11 13 13 27 12 12 12 15 15 29 5 5 5 10 10 31 13 13 13 16 16 33 15 15 15 17 17 38 16 16 16 18 18 40 17 17 17 19 19 43 18 18 18 45 45 46 1 2 3 4 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 18 18 18 18 18 18 19 19 19 19 19 19 10 35 36 37 42 7 11 20 11 20 20 6 8 21 8 21 21 7 9 22 9 22 22 8 10 23 10 23 23 9 14 24 14 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 10 31 32 31 32 32 16 33 34 33 34 34 17 38 39 38 39 39 18 40 41 40 41 41 19 43 44 43 44 44 45 46 47 46 47 47 112.6684 107.8023 108.1107 108.0026 107.6082 110.1048 107.1623 109.1845 112.221 109.9726 108.1034 110.3957 108.1291 107.7613 110.6803 110.6262 109.1624 108.3428 109.1233 106.1207 111.3357 110.7039 111.0294 108.0415 110.4403 107.4206 110.705 109.6579 110.4864 110.0867 107.1653 108.4045 112.1975 110.9022 107.9318 111.519 109.5091 110.5036 108.5528 109.187 107.4621 111.3172 109.6116 110.3695 109.6132 108.7267 107.104 111.345 109.4797 109.6812 109.6413 109.4396 107.1599 108.5833 107.7848 108.4678 111.4677 111.6008 108.8182 111.3212 109.4754 109.6525 109.5252 109.6161 107.157 111.2118 109.6245 109.751 109.4085 109.5669 107.1899 113.3651 109.3001 109.2052 109.0913 108.9212 106.7445 113.5441 109.3025 109.3215 108.8789 108.7504 106.8242 110.883 110.8668 110.3497 108.2939 108.1739 108.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 10 10 10 6 6 6 35 35 35 36 36 36 37 37 37 42 42 42 1 1 1 11 11 11 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 6 6 6 21 21 21 3 3 3 7 7 7 22 22 22 4 4 4 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 13 13 13 33 33 33 34 34 34 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 11 20 9 14 24 6 8 21 7 9 22 8 10 23 10 31 32 2 8 21 2 8 21 2 8 21 12 25 26 12 25 26 12 25 26 3 9 22 3 9 22 3 9 22 4 10 23 4 10 23 4 10 23 1 14 24 1 14 24 1 14 24 5 31 32 5 31 32 5 31 32 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 16 33 34 16 33 34 16 33 34 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 43 44 19 43 44 19 43 44 45 46 47 45 46 47 45 46 47 -62.7236 174.9641 58.1056 62.7143 -175.0111 -58.7547 71.4335 -167.3556 -49.4798 61.6806 -59.6957 -179.4029 -64.2408 56.9721 177.5294 -58.2039 62.6823 -179.6544 174.8652 55.1833 -65.9456 -65.8617 174.4564 53.3274 54.5101 -65.1718 173.6992 -57.4892 62.6795 -179.1319 -178.4722 -58.3035 59.8851 60.0787 -179.7526 -61.564 68.9706 -171.0269 -47.0075 -169.9951 -49.9926 74.0268 -48.0037 71.9988 -163.9818 -69.4048 169.5468 47.3842 171.0554 50.0071 -72.1556 47.2204 -73.8279 164.0094 -174.7973 65.9533 -54.8297 -55.18 -174.4294 64.7876 66.4966 -52.7527 -173.5358 58.5777 -60.0089 178.0867 179.5259 60.9393 -60.965 -57.9911 -176.5777 61.518 178.6235 -59.94 57.7923 57.8936 179.3302 -62.9375 -58.9741 62.4625 -179.8053 -178.6321 59.9667 -57.3487 59.9323 -61.4689 -178.7844 -56.8419 -178.2431 64.4414 -178.6382 -57.4013 59.8914 -57.3313 63.9056 -178.8017 59.9375 -178.8256 -61.5329 178.6691 57.5499 -59.9278 57.4613 -63.6578 178.8644 -59.8393 179.0416 61.5638 -178.7074 59.3684 -57.0701 -57.4617 -179.386 64.1755 59.782 -62.1422 -178.5807 178.8808 -59.3442 57.2572 -59.0785 62.6965 179.2979 57.0848 178.8598 -64.5388 -60.2087 60.1213 179.9527 177.7807 -61.8894 57.9421 61.7329 -177.9371 -58.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 282 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= 14535 NPrTT= 72114 LenC2= 11616 LenP2D= 35918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.03D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00344 0.00365 0.00366 0.00369 0.00373 0.00381 0.00396 0.00427 0.00470 0.00492 0.00649 0.00895 0.00922 0.01283 0.01377 0.02842 0.02934 0.03455 0.03457 0.03469 0.03498 0.03538 0.03550 0.03624 0.04147 0.04366 0.04647 0.04731 0.04811 0.04812 0.04820 0.04845 0.04848 0.04866 0.04944 0.04970 0.05197 0.05380 0.05535 0.05551 0.05636 0.05873 0.06103 0.06757 0.06983 0.07471 0.07959 0.08039 0.08340 0.08431 0.08435 0.08458 0.08462 0.08463 0.08493 0.09735 0.11298 0.11637 0.12224 0.12273 0.12281 0.12297 0.12299 0.12300 0.12309 0.13395 0.14093 0.14653 0.15737 0.16001 0.16013 0.16123 0.16287 0.17063 0.17513 0.18125 0.18684 0.18938 0.19724 0.21798 0.21863 0.21904 0.21911 0.21922 0.22032 0.22157 0.22896 0.25828 0.27227 0.28056 0.29026 0.29352 0.29385 0.29416 0.29450 0.29462 0.29634 0.29867 0.30189 0.30710 0.31688 0.33043 0.33628 0.33841 0.33929 0.33991 0.34000 0.34009 0.34030 0.34036 0.34040 0.34047 0.34054 0.34056 0.34062 0.34070 0.34087 0.34093 0.34220 0.34270 0.34289 0.34305 0.34432 0.34636 0.35445 0.35928 0.37723 0.40808 0.42096 0.43461 0.48354 0.51777 0.52620 0.52948 RFO step: Lambda=-1.78836300D-07. 1 2 0.00084879 0.00000097 0.00000090 0.00000027 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 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 D130 D131 D132 D133 D134 D135 2.80077 2.80172 2.76674 1.87673 2.80994 1.87899 2.76555 1.87672 2.76531 1.87692 2.92432 2.89286 2.10441 2.90719 2.10904 2.90405 2.08912 2.91265 2.10903 2.89162 2.10013 2.91760 2.09589 2.09118 2.91930 2.09768 2.09331 2.91997 2.09806 2.09807 2.10081 2.07944 2.92053 2.09783 2.09795 2.92038 2.09817 2.09825 2.92143 2.09816 2.09813 2.91792 2.09632 2.09636 2.09100 2.09100 2.08948 1.96746 1.87881 1.89412 1.88025 1.86060 1.88637 1.88060 1.90737 1.97412 1.88777 1.92651 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1.01428 -3.13730 -1.11776 -1.04561 1.04097 3.13931 3.11015 -1.08645 1.01189 1.08269 -3.11391 -1.01557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.004802 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.509085e-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 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 7 35 8 36 9 37 14 42 7 11 20 8 21 9 22 10 23 14 24 12 25 26 13 27 28 15 29 30 31 32 16 33 34 17 38 39 18 40 41 19 43 44 45 46 47 1.4821 1.4826 1.4641 0.9931 1.487 0.9943 1.4635 0.9931 1.4633 0.9932 1.5475 1.5308 1.1136 1.5384 1.1161 1.5368 1.1055 1.5413 1.116 1.5302 1.1113 1.5439 1.1091 1.1066 1.5448 1.11 1.1077 1.5452 1.1102 1.1103 1.1117 1.1004 1.5455 1.1101 1.1102 1.5454 1.1103 1.1103 1.546 1.1103 1.1103 1.5441 1.1093 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 9 14 1 1 1 7 7 11 2 2 2 6 6 8 3 3 3 7 7 9 4 4 4 8 8 10 1 1 1 9 9 14 6 6 6 12 12 25 11 11 11 13 13 27 12 12 12 15 15 29 5 5 5 10 10 31 13 13 13 16 16 33 15 15 15 17 17 38 16 16 16 18 18 40 17 17 17 19 19 43 18 18 18 45 45 46 1 2 3 4 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 18 18 18 18 18 18 19 19 19 19 19 19 10 35 36 37 42 7 11 20 11 20 20 6 8 21 8 21 21 7 9 22 9 22 22 8 10 23 10 23 23 9 14 24 14 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 10 31 32 31 32 32 16 33 34 33 34 34 17 38 39 38 39 39 18 40 41 40 41 41 19 43 44 43 44 44 45 46 47 46 47 47 112.7273 107.6481 108.5249 107.7306 106.6043 108.081 107.7505 109.2843 113.1085 108.161 110.3812 107.9067 110.4491 110.5294 110.4843 108.486 108.9621 111.0149 111.0433 102.8289 112.5723 109.52 109.4063 110.9842 107.9806 110.5108 109.3479 109.0722 108.9074 108.7619 105.4249 109.522 113.8561 109.2848 109.8696 113.4171 108.3645 107.6096 109.7246 110.2977 107.2115 112.7111 109.4057 109.2195 109.2759 109.4514 106.5909 113.1539 109.4019 109.2413 109.3527 109.1965 106.2616 110.5625 111.1489 106.5723 109.2131 110.006 109.3018 113.3459 109.3281 109.2036 109.2635 109.2318 106.2207 113.3477 109.2873 109.2357 109.2742 109.2214 106.2276 113.3503 109.305 109.3649 109.1741 109.1936 106.2041 113.0046 109.1204 109.1594 109.5459 109.5426 106.2419 110.9777 110.9722 111.5686 107.5714 107.7864 107.7919 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 10 10 10 6 6 6 35 35 35 36 36 36 37 37 37 42 42 42 1 1 1 11 11 11 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 6 6 6 21 21 21 3 3 3 7 7 7 22 22 22 4 4 4 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 13 13 13 33 33 33 34 34 34 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 43 43 43 44 44 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 11 20 9 14 24 6 8 21 7 9 22 8 10 23 10 31 32 2 8 21 2 8 21 2 8 21 12 25 26 12 25 26 12 25 26 3 9 22 3 9 22 3 9 22 4 10 23 4 10 23 4 10 23 1 14 24 1 14 24 1 14 24 5 31 32 5 31 32 5 31 32 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 16 33 34 16 33 34 16 33 34 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 43 44 19 43 44 19 43 44 45 46 47 45 46 47 45 46 -62.8684 174.5833 54.6221 64.232 -173.3004 -55.142 -163.627 -42.7643 77.8958 62.8873 -63.1549 179.9259 42.6552 162.4922 -78.4856 -50.3342 71.1307 -169.8635 176.2453 55.4046 -63.9782 -64.5454 174.614 55.2311 58.0342 -62.8064 177.8107 -66.795 55.2985 170.9231 173.8053 -64.1012 51.5234 52.4701 174.5635 -69.8118 62.4255 -172.3863 -50.4391 -178.2608 -53.0726 68.8747 -59.1662 66.0219 -172.0308 -62.4374 178.5443 59.5461 172.3899 53.3717 -65.6265 50.3783 -68.6399 172.3619 -177.7693 65.0139 -58.2473 -56.9059 -174.1227 62.616 62.1944 -55.0224 -178.2836 59.7017 -62.9005 177.139 178.8347 56.2325 -63.728 -58.223 179.1747 59.2142 178.7582 -59.4484 56.8732 57.4246 179.218 -64.4603 -60.4648 61.3286 177.6502 -179.0847 58.7254 -57.2114 59.0486 -63.1414 -179.0781 -57.3309 -179.5208 64.5424 179.9729 -57.874 57.9514 -57.8097 64.3433 -179.8312 58.0746 -179.7724 -63.9469 -179.1278 58.7339 -57.095 58.6833 -63.455 -179.2839 -57.122 -179.2603 64.9108 -179.9367 58.0392 -57.8437 -57.7911 -179.8153 64.3018 58.0226 -64.0016 -179.8845 -179.7054 -57.5729 58.1383 -57.6083 64.5242 -179.7646 58.1063 -179.7612 -64.05 -59.9035 59.6496 179.8747 178.2028 -62.2441 57.9809 62.0379 -178.4089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676236 0.000000 4.112079 2.867400 0.000000 3.676063 4.765440 2.884553 0.000000 2.740651 6.280516 6.107825 4.275142 0.000000 1.430163 2.429234 3.751844 4.152392 4.035551 0.000000 2.429143 1.424956 2.399014 3.749981 5.037710 1.532512 0.000000 2.868879 2.392464 1.429134 2.391635 4.905879 2.518156 1.528915 0.000000 2.428430 3.750949 2.411202 1.424994 3.762177 2.891021 2.525566 1.529477 0.000000 1.429995 4.153285 3.759222 2.429611 2.389522 2.380467 2.891729 2.518687 1.532141 0.000000 2.378952 3.004379 4.922613 5.622362 4.801840 1.525330 2.538361 3.883222 4.290609 3.688919 0.000000 2.844402 4.402962 6.232035 6.398781 4.484827 2.524526 3.895240 5.039417 5.156740 4.140068 1.528472 0.000000 4.244272 5.380315 7.438561 7.850543 5.757870 3.882919 5.062776 6.364014 6.553209 5.603534 2.524933 1.529492 0.000000 2.379116 5.623285 4.933411 3.005546 1.416076 3.689317 4.291338 3.883779 2.537957 1.525636 4.739614 4.876306 6.235294 0.000000 5.171986 6.765652 8.734903 8.790140 6.036330 5.050478 6.383198 7.562585 7.577857 6.421304 3.885094 2.526416 1.529761 6.812645 0.000000 6.568347 7.851699 9.960952 10.219583 7.484833 6.372012 7.589437 8.871669 8.959012 7.872138 5.051768 3.886892 2.526835 8.250604 1.530433 0.000000 7.636375 9.207088 11.250742 11.247425 8.111647 7.576091 8.892866 10.088109 10.059045 8.845082 6.372666 5.051727 3.886317 9.061515 2.525756 1.530452 0.000000 9.030100 10.376075 12.517223 12.673932 9.592663 8.907301 10.146394 11.414691 11.445562 10.285291 7.608498 6.398024 5.083788 10.514616 3.906161 2.557625 1.530225 0.000000 10.159461 11.708829 13.799578 13.754248 10.411793 10.127011 11.437930 12.639675 12.585979 11.338458 8.910698 7.602498 6.404337 11.453791 5.077372 3.920089 2.552107 1.520714 0.000000 2.070006 2.651359 4.140222 4.282181 4.167943 1.098608 2.169260 2.804123 3.270730 2.618649 2.138921 2.742826 4.163931 3.978605 5.170213 6.548075 7.653145 9.024752 10.174636 0.000000 2.746986 2.046779 2.550226 4.163502 5.357281 2.176755 1.097554 2.154958 2.858813 3.362649 2.747084 4.173468 5.150104 4.541240 6.536230 7.634090 8.994894 10.178254 11.517481 3.081225 0.000000 3.401316 2.561461 2.028563 2.567012 5.204202 2.887757 2.173798 1.096537 2.178385 2.891199 4.301097 5.336439 6.713860 4.305797 7.841809 9.189035 10.351894 11.705615 12.888083 2.741639 3.058632 0.000000 2.748204 4.172546 2.569470 2.041814 4.049230 3.367185 2.866833 2.161133 1.096667 2.173996 4.546761 5.471291 6.745282 2.739682 7.809782 9.116383 10.252328 11.589585 12.761189 4.008775 2.768539 3.065801 0.000000 2.059902 4.285367 4.159069 2.668697 2.601232 2.611585 3.273175 2.815000 2.180547 1.098404 3.967272 4.257471 5.782124 2.136806 6.494801 7.994165 8.889523 10.365461 11.359149 2.366042 4.006701 2.757618 3.086954 0.000000 2.644552 3.379301 4.984001 5.854182 5.061206 2.156171 2.765570 4.147161 4.444713 4.007909 1.097443 2.146635 2.731228 4.891876 4.145529 5.146256 6.530299 7.675474 9.029505 3.050901 2.520105 4.792293 4.431284 4.539046 0.000000 3.340565 2.699494 5.141365 6.235031 5.805792 2.167508 2.792584 4.229438 4.953528 4.525266 1.095731 2.153532 2.749038 5.711510 4.175735 5.165602 6.548371 7.680342 9.030310 2.487537 3.071370 4.510002 5.271900 4.673170 1.768244 0.000000 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7.720588 9.014333 9.204546 8.153683 5.153699 3.963254 2.582394 8.559970 1.545478 0.000000 7.924889 9.236578 11.532782 11.573898 8.514654 7.731063 9.055037 10.266138 10.359825 9.182856 6.501134 5.161555 3.965536 9.447715 2.582605 1.545400 0.000000 9.298403 10.411248 12.794598 12.987260 9.968952 9.060452 10.303602 11.588336 11.728205 10.607995 7.736607 6.509524 5.165394 10.872900 3.966377 2.583039 1.545953 0.000000 10.462488 11.765949 14.104398 14.106385 10.831277 10.307664 11.622774 12.842620 12.908560 11.698466 9.062457 7.738325 6.506887 11.860067 5.159413 3.961623 2.576816 1.544096 0.000000 2.127653 2.645284 4.155881 4.365663 4.261628 1.113608 2.170045 2.778856 3.311637 2.679522 2.184257 2.776214 4.235221 4.030646 5.254513 6.672485 7.803740 9.191668 10.363664 0.000000 2.715298 2.129604 2.732178 4.215157 5.398889 2.176125 1.116058 2.174433 2.848728 3.364558 2.768378 4.245025 5.239147 4.533444 6.667056 7.783702 9.177474 10.346187 11.714147 3.087706 0.000000 3.345672 2.645752 2.040394 2.652002 5.182996 2.845649 2.173814 1.105516 2.170892 2.815742 4.279725 5.301803 6.710684 4.259741 7.848732 9.231875 10.416379 11.781531 12.984141 2.635579 3.087582 0.000000 2.714077 4.211304 2.735998 2.128818 4.131051 3.375975 2.846707 2.174407 1.116049 2.176238 4.546613 5.596208 6.861872 2.781859 8.022338 9.318052 10.520057 11.824872 13.044047 4.008897 2.683329 3.086625 0.000000 2.129417 4.336030 4.146580 2.659188 2.706809 2.686533 3.292304 2.765469 2.177647 1.111342 4.061571 4.439894 5.973740 2.175430 6.754493 8.262675 9.211624 10.685730 11.715473 2.415022 4.000617 2.613603 3.095497 0.000000 2.616771 3.453821 5.191757 5.932677 5.067003 2.154855 2.830775 4.196400 4.485473 4.042656 1.109100 2.183956 2.800410 4.880846 4.240386 5.267129 6.671695 7.807231 9.180788 3.087024 2.573878 4.801187 4.391264 4.579852 0.000000 3.378752 2.568573 5.136975 6.296623 5.935622 2.143131 2.717673 4.176559 4.955356 4.595231 1.106604 2.189439 2.832232 5.770121 4.274551 5.309563 6.719302 7.857653 9.235302 2.553480 2.978431 4.446199 5.181755 4.764289 1.783539 0.000000 3.450777 4.428836 6.569066 6.699475 4.950783 2.816096 4.219437 5.234846 5.562583 4.534711 2.180543 1.110044 2.179649 5.388135 2.815963 4.256062 5.291620 6.697701 7.830960 2.564103 4.760372 5.196598 6.031926 4.350686 3.098834 2.530838 0.000000 2.667258 4.974921 6.579401 6.312410 3.820993 2.792231 4.266544 5.213642 5.106438 3.925443 2.176414 1.107733 2.180202 4.376679 2.804326 4.248948 5.272203 6.683154 7.807585 3.056064 4.500048 5.462212 5.332910 4.094875 2.540489 3.097756 1.778055 0.000000 5.013575 5.152410 7.712042 8.488438 6.877495 4.241279 5.238950 6.640010 7.149050 6.390203 2.806281 2.181430 1.110245 7.212025 2.181105 2.811650 4.258792 5.287446 6.694243 4.461254 5.372998 6.849964 7.322939 6.499123 3.129407 2.613388 2.530188 3.095976 0.000000 4.505954 5.615445 7.709104 8.181145 6.119166 4.217753 5.265141 6.613925 6.793413 5.970477 2.791818 2.179354 1.110250 6.491303 2.179084 2.811265 4.248480 5.280301 6.680242 4.756614 5.129346 7.046063 6.750383 6.329839 2.561637 3.151538 3.094921 2.538712 1.776412 0.000000 2.650182 5.932982 5.157406 3.379636 2.133334 4.071118 4.485187 4.169376 2.791305 2.167240 4.959349 5.367873 6.581153 1.111702 7.355297 8.676070 9.621714 10.974627 12.008231 4.602210 4.403997 4.768632 2.534898 3.091691 4.775949 5.941808 5.859814 4.635920 7.368192 6.435989 0.000000 3.370184 6.345173 5.292015 2.722461 2.066586 4.604556 5.021703 4.277425 2.857764 2.168966 5.790593 6.088010 7.482344 1.100390 8.133843 9.578701 10.414953 11.863960 12.802578 4.733425 5.288858 4.499558 3.170413 2.504713 5.916479 6.694692 6.273016 5.386707 8.226118 7.572503 1.804287 0.000000 5.663500 6.797287 9.090825 9.137682 6.545998 5.280087 6.663490 7.776324 7.988095 6.827872 4.250527 2.807658 2.180697 7.347958 1.110126 2.180122 2.817301 4.257816 5.284230 5.149485 7.013823 7.783735 8.334206 6.694593 4.781519 4.469180 2.587901 3.123589 2.538740 3.095364 7.717038 8.267903 0.000000 5.219990 7.152362 9.086763 8.853552 5.747757 5.260624 6.682439 7.753213 7.671471 6.437960 4.239306 2.806328 2.179127 6.644147 1.110185 2.179754 2.804613 4.249882 5.268754 5.407706 6.826604 7.956550 7.835341 6.532277 4.428216 4.801165 3.143827 2.574699 3.095701 2.531882 6.833996 7.620316 1.775790 0.000000 4.423025 0.993120 2.463587 4.909595 7.020016 3.280253 2.002871 2.504537 3.998243 4.708794 3.954326 5.342859 6.329322 6.174501 7.728571 8.829702 10.216322 11.370171 12.737846 3.464531 2.494793 2.668532 4.336298 4.819242 4.300925 3.522813 5.407290 5.922639 6.095483 6.543037 6.366675 6.702844 7.784680 8.137411 0.000000 4.342576 3.307178 0.994321 3.316729 6.429180 4.103371 2.694643 2.034504 2.696152 4.091993 5.147904 6.555302 7.690911 5.158557 9.072262 10.257073 11.619002 12.829124 14.173324 4.630714 2.508334 2.877324 2.515091 4.626873 5.066730 5.272781 6.885779 6.701244 7.802626 7.627110 5.039231 5.460384 9.321416 9.172991 2.855576 0.000000 4.429530 4.913674 2.478155 0.993119 5.311819 4.742245 4.008685 2.514388 2.003312 3.273287 6.203047 7.204796 8.632698 3.970612 9.730594 11.135726 12.279602 13.667292 14.833414 4.849852 4.344409 2.676979 2.499035 3.472219 6.381298 6.629597 7.304335 7.035774 8.976494 8.752387 4.230298 3.691719 9.807464 9.602828 4.697193 2.871072 0.000000 7.216809 7.733982 10.281793 10.838335 8.512922 6.683173 7.795897 9.159768 9.527379 8.583662 5.282730 4.256699 2.817968 9.154930 2.180562 1.110304 2.180324 2.810875 4.251886 6.821922 7.884530 9.338776 9.671160 8.653359 5.459830 5.204164 4.446595 4.787986 2.590841 3.146238 9.294066 10.174674 2.531064 3.095607 8.671467 10.350658 11.410727 0.000000 6.865363 8.033213 10.264570 10.591333 7.913993 6.656836 7.798455 9.128345 9.253517 8.269665 5.260321 4.247110 2.804352 8.595245 2.179924 1.110345 2.179670 2.811871 4.249137 7.010439 7.702803 9.473098 9.233253 8.523008 5.137174 5.476790 4.786283 4.443814 3.123573 2.575584 8.568297 9.651650 3.095411 2.539781 8.974308 10.202305 11.225491 1.776140 0.000000 7.788625 9.537892 11.627995 11.411327 8.042862 7.803129 9.190078 10.314616 10.242993 8.987002 6.673799 5.277262 4.250190 9.075018 2.812946 2.180719 1.110298 2.179506 2.800608 7.906840 9.288302 10.495847 10.373083 9.049253 6.786758 7.062495 5.474380 5.152177 4.789674 4.433850 9.225101 10.017048 3.146233 2.577523 10.525180 11.692307 12.175367 3.096226 2.534449 0.000000 8.098876 9.287321 11.642791 11.639457 8.630357 7.824819 9.187588 10.341676 10.489895 9.275118 6.691251 5.284095 4.259209 9.604811 2.812355 2.181482 1.110281 2.179746 2.804822 7.738976 9.439595 10.373739 10.763856 9.170153 7.034328 6.853511 5.178587 5.450315 4.461370 4.788517 9.901233 10.519728 2.590723 3.124568 10.268327 11.821805 12.345104 2.538144 3.096312 1.775812 0.000000 2.324309 5.974546 6.271083 4.763804 0.993223 3.593094 4.761084 4.901145 3.993335 2.537146 4.119258 3.822991 5.024769 1.989601 5.431348 6.840356 7.589761 9.032254 9.943781 3.805078 4.991772 5.172678 4.219319 2.851025 4.264975 5.181544 4.137976 2.865298 5.939146 5.138911 2.440826 2.870968 5.648155 4.803256 6.695069 6.389493 5.696926 7.541093 6.928760 7.152349 7.744711 0.000000 9.339084 10.534161 12.832021 13.064248 10.047969 9.174413 10.357134 11.672750 11.763064 10.694365 7.803107 6.681838 5.274852 10.898680 4.250003 2.806504 2.178088 1.109327 2.181968 9.435478 10.280526 11.966974 11.754627 10.885232 7.715339 7.965856 7.042250 6.805535 5.453551 5.153806 10.887667 11.921116 4.787683 4.443172 11.477003 12.780561 13.736829 3.127330 2.578290 2.534518 3.093332 9.097878 0.000000 9.602974 10.313341 12.850391 13.267480 10.525797 9.197231 10.359908 11.701177 11.982540 10.940800 7.822952 6.691289 5.286944 11.346097 4.252943 2.811550 2.178608 1.109346 2.181939 9.299226 10.422698 11.864272 12.104947 10.988844 7.939161 7.786753 6.818451 7.037092 5.173474 5.467080 11.468920 12.348749 4.444982 4.783268 11.247560 12.904293 13.891356 2.582704 3.137187 3.093542 2.532158 9.572476 1.774725 0.000000 10.638041 11.845895 14.236348 14.204358 10.966209 10.420737 11.767763 12.945817 13.056586 11.815085 9.240650 7.862942 6.729533 12.029287 5.319843 4.286494 2.844618 2.198165 1.106507 10.358449 11.960735 12.993298 13.283816 11.727684 9.486782 9.372677 7.798440 7.972134 6.862092 7.072974 12.275829 12.932002 5.210583 5.488288 12.819349 14.381081 14.931541 4.478018 4.815587 3.163272 2.619893 10.106147 3.108346 2.547480 0.000000 10.396997 12.038381 14.218020 14.011416 10.503066 10.398683 11.763711 12.918165 12.852245 11.583682 9.222217 7.853055 6.718563 11.603312 5.315706 4.282040 2.842555 2.198097 1.106508 10.479706 11.834886 13.085776 12.961597 11.627736 9.297801 9.521582 7.994048 7.765198 7.075824 6.831103 11.729112 12.519360 5.505551 5.190568 13.020967 14.267962 14.784964 4.814066 4.468782 2.613046 3.166526 9.652593 2.548788 3.108321 1.785490 0.000000 11.417292 12.601057 14.989317 15.090662 11.858752 11.232018 12.499684 13.764682 13.861799 12.688793 9.932563 8.669475 7.362220 12.860390 6.099763 4.781779 3.540548 2.205013 1.105704 11.325127 12.544669 13.934107 13.959414 12.737574 9.997977 10.053726 8.799997 8.779367 7.472300 7.459961 12.965529 13.821011 6.273134 6.259835 13.559731 15.026689 15.800210 4.940608 4.938109 3.817359 3.821542 10.959370 2.529952 2.531187 1.787290 1.787353 0.000000 0.7050120 0.0986858 0.0879693 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= 231 231 231 231 231 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 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 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 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 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= 14535 NPrTT= 72114 LenC2= 11424 LenP2D= 35225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 229 229 230 230 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -924.687152491144 -924.800762558265 -0.113610067120 -925.147133290481 -0.346370732217 -925.167704999811 -0.020571709329 -925.173120272129 -0.005415272318 -925.173255589590 -0.000135317461 -925.173262713342 -0.000007123752 -925.173065778254 0.000196935088 -925.173065901259 -0.000000123005 -925.173066012799 -0.000000111540 -925.173066049931 -0.000000037131 -925.173066051778 -0.000000001847 -925.173066051933 -0.000000000156 -925.173066051917 0.000000000016 -925.173066052 14 9.220474292247e+02 -5.214570541458e+03 1.841167035945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255895. IVT= 203636 IEndB= 203636 NGot= 4160749568 MDV= 3699028162 LenX= 3699028162 LenY= 3698967205 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37680438e+00 -6.28169777e-01 4.73563081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 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 0.016710693 0.013675139 0.020035533 -0.010220379 -0.014612671 -0.019586371 -0.026330299 -0.014919760 -0.011870333 -0.022528781 0.019626384 0.012582502 0.013588693 0.028865461 -0.018052644 0.010831835 -0.015958657 0.004312924 0.000312712 0.011034383 -0.008481732 0.012088321 -0.006335257 0.015728451 0.012195018 -0.007110163 -0.013637755 -0.017686218 0.010628912 0.008523945 -0.000235556 0.009086715 -0.000205150 0.003406014 -0.006002959 0.004130653 -0.001884588 0.007550181 -0.006198581 -0.006182544 -0.007810882 0.004726108 0.001268989 -0.009859622 0.005500522 0.002063404 0.008507012 -0.004981658 0.003882626 -0.003817888 0.002447557 -0.002221734 -0.000977379 0.000635116 0.002849006 0.000977111 -0.000162317 -0.003986721 -0.001998534 -0.011051821 0.002114788 0.008301587 0.012946703 0.000743446 -0.001031381 -0.005389781 -0.001276343 0.002670697 0.005210203 -0.003480433 0.000007361 -0.012064612 -0.001873176 -0.001021939 0.007879024 0.000132047 -0.006747295 -0.004221715 0.000358470 0.001069865 -0.007981652 -0.003300433 0.004987687 0.001772440 0.001997378 -0.007685976 -0.002167762 -0.000236221 -0.001318019 0.007913634 -0.007764966 -0.005873847 0.011905372 -0.003170125 0.000957009 -0.002985505 0.000178747 0.001483498 -0.007623972 -0.001129362 0.007289862 0.002303273 0.011011621 -0.012590199 0.003708189 -0.000655265 -0.000261887 0.016809589 -0.002680714 0.000323112 -0.017052185 0.000837614 -0.007710305 -0.002309768 -0.000115422 -0.001561126 0.007999616 -0.001173446 0.007855809 0.002313003 -0.000507426 0.001587123 -0.008082187 0.013885741 -0.008854797 0.002725186 -0.000635733 -0.002192079 0.008074279 -0.000174735 -0.008216236 -0.001817598 0.000979679 0.001639278 -0.007325179 0.000455758 0.007404988 0.001917080 0.007558021 -0.001060317 0.001149376 0.028865461 0.008695220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.206713412461 -925.206768931880 -0.000055519419 -925.206767839427 0.000001092453 -925.206769514460 -0.000001675033 -925.206769522252 -0.000000007792 -925.206769527570 -0.000000005319 -925.206769527748 -0.000000000177 -925.206769527774 -0.000000000026 -925.206769528 8 9.206510785916e+02 -5.154043622586e+03 1.811986208968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255895. IVT= 203636 IEndB= 203636 NGot= 4160749568 MDV= 3699028162 LenX= 3699028162 LenY= 3698967205 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798789 -18.781487 -18.774949 -18.773945 -18.750340 -9.974986 -9.972815 -9.970347 -9.962736 -9.961683 -9.941039 -9.895063 -9.888806 -9.886320 -9.884749 -9.884097 -9.883100 -9.882211 -9.876387 -0.973086 -0.953910 -0.945157 -0.935108 -0.916183 -0.739462 -0.730740 -0.722376 -0.701446 -0.673408 -0.644095 -0.620320 -0.595057 -0.575349 -0.551667 -0.540555 -0.525690 -0.510407 -0.506602 -0.491074 -0.483225 -0.462482 -0.451935 -0.437076 -0.426646 -0.422241 -0.418542 -0.404399 -0.392018 -0.387057 -0.375343 -0.371568 -0.364497 -0.361313 -0.358203 -0.344699 -0.337293 -0.325210 -0.324293 -0.317488 -0.312447 -0.306216 -0.302120 -0.294476 -0.287025 -0.283917 -0.283073 -0.276179 -0.274583 -0.272799 -0.269018 -0.264046 -0.254359 -0.244502 -0.228062 -0.226790 -0.212831 -0.008844 0.026136 0.041200 0.053539 0.072029 0.078950 0.086463 0.091164 0.093476 0.095884 0.102716 0.104317 0.108563 0.116538 0.126182 0.128545 0.132641 0.139400 0.140828 0.142300 0.145919 0.152180 0.157090 0.162575 0.165098 0.170273 0.173314 0.178345 0.181664 0.184476 0.187871 0.192065 0.196660 0.198632 0.202388 0.208584 0.214153 0.218038 0.228373 0.230759 0.234499 0.240475 0.244609 0.251369 0.255309 0.264224 0.271578 0.276360 0.281812 0.306515 0.308425 0.310466 0.311083 0.314825 0.318020 0.326147 0.332564 0.344892 0.349223 0.354735 0.363013 0.364808 0.378631 0.380145 0.386238 0.394389 0.406493 0.410941 0.413308 0.423519 0.438877 0.448163 0.451218 0.456347 0.475340 0.481577 0.497498 0.504877 0.507742 0.515749 0.527935 0.539969 0.543101 0.555646 0.558238 0.585981 0.606976 0.617154 0.634498 0.648440 0.672620 0.728883 0.737005 0.744913 0.766125 0.787538 0.800063 0.817639 0.829493 0.837137 0.854712 0.863150 0.877732 0.880353 0.899305 0.909720 0.922342 0.933203 0.940161 0.958219 0.968172 0.975144 0.987888 1.003064 1.005506 1.010843 1.027154 1.036184 1.039486 1.049813 1.057839 1.071517 1.078292 1.086982 1.088720 1.108175 1.121333 1.137919 1.147566 1.158453 1.163228 1.173628 1.183293 1.189116 1.196640 1.203335 1.226082 1.241296 1.261272 1.314655 1.333520 1.363253 1.415893 1.452101 1.490256 1.558932 1.626123 1.682240 1.745210 1.773613 1.802187 22.411330 22.494874 22.531340 22.548805 22.573342 22.600332 22.609395 22.630038 22.637063 22.656465 22.666544 22.683254 22.694403 22.699556 41.449474 41.500184 41.522081 41.544199 41.559699 29.118434 29.117551 29.118041 29.118035 29.118840 15.957294 15.958111 15.957928 15.958353 15.957446 15.958199 15.956232 15.957800 15.958069 15.958937 15.958121 15.958160 15.958244 15.957726 2.343277 2.439345 2.525399 2.665168 2.582442 1.488778 1.845514 1.387619 1.425008 1.465458 1.545333 1.617832 1.637392 1.575478 1.637585 1.270095 1.356440 1.214432 1.232843 1.753001 1.373737 1.619291 1.402124 1.382974 1.294913 1.341146 1.493223 1.037256 1.225514 1.331514 1.083847 1.160133 1.512180 1.294481 1.372287 1.222691 1.151003 1.448971 1.747744 1.873598 1.643755 1.369238 1.278133 2.098263 1.624662 1.373834 1.495013 1.775306 1.373581 1.168236 1.008988 2.038357 1.698133 2.238929 2.246174 2.275299 2.241055 1.840524 1.772069 1.844439 1.623347 1.793764 1.362495 1.059176 1.101119 0.978146 1.987202 1.279864 1.565141 1.322981 1.169124 1.342980 1.568833 1.872135 1.233199 1.160670 1.426366 1.380165 1.357615 1.130759 1.619365 1.391588 1.299250 1.211443 1.751010 0.861958 1.401181 1.330068 1.441833 1.639038 1.171904 1.623520 1.347215 1.459576 1.519871 1.584893 1.620111 1.861924 1.620221 1.671037 1.819947 1.923330 1.595932 1.530840 2.043467 1.279447 1.309325 1.263053 1.596004 1.079948 1.846278 1.352857 1.632146 1.468077 1.760137 1.538253 1.766645 1.717889 1.637876 1.852764 1.703076 1.756882 2.212220 2.145778 1.856304 2.261538 1.885438 2.330108 2.233943 2.044080 1.988002 2.012528 2.238044 2.652830 1.904549 2.367000 2.194302 2.439986 1.811154 1.702810 2.086115 1.536476 2.095431 2.152738 2.274100 2.365954 2.217930 2.364301 2.422343 2.467674 2.573279 2.709428 2.747371 2.777966 2.372141 3.032803 2.617732 3.148031 3.110667 2.798094 2.683434 2.967744 3.072136 2.946979 3.087636 2.764493 2.806919 3.081653 2.821416 2.669423 3.006278 2.748895 3.068332 2.927925 2.713657 2.728718 2.787141 2.851332 2.901405 2.697201 2.586030 2.805719 2.675169 2.765493 2.689264 2.656304 2.614225 2.751045 2.606565 2.606894 2.677390 2.682331 2.663256 2.835549 2.853079 2.764237 3.064557 2.957841 2.923566 3.281026 3.167289 3.045187 3.135830 4.146852 4.686193 5.110373 5.053711 5.185328 57.418527 57.417746 57.417067 57.409540 57.413589 57.397918 57.403559 57.382477 57.393672 57.394495 57.385455 57.379235 57.371503 57.376935 105.853711 105.850633 105.844106 105.845161 105.843488 9.206510785916D+02 PT11172.700S Fri Jun 2 22:35:56 2017 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 O O O 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 -0.294700 -0.401096 -0.372270 -0.394225 -0.423214 -0.001260 -0.205864 -0.225212 -0.182404 -0.077652 -0.504982 -0.384578 -0.401253 -0.389078 -0.396529 -0.390519 -0.360876 -0.370421 -0.700064 0.229425 0.223871 0.273496 0.256519 0.216833 0.219417 0.207543 0.204953 0.219998 0.198780 0.204683 0.198807 0.244364 0.201959 0.203272 0.341663 0.322356 0.330990 0.197308 0.199712 0.194630 0.192053 0.354502 0.199409 0.198574 0.211432 0.211818 0.217831 0.00000 -9.97499 -9.97281 -9.97035 -9.96274 -9.96168 -9.94104 -9.89506 -9.88881 -9.88632 -9.88475 -9.88410 -9.88310 -9.88221 -9.87639 -0.97309 -0.95391 -0.94516 -0.93511 -0.91618 -0.73946 -0.73074 -0.72238 -0.70145 -0.67341 -0.64410 -0.62032 -0.59506 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85934 0.94031 0.94113 1.11764 1.03947 1.24774 0.34401 0.27443 0.41961 1.13234 0.85945 0.94342 0.92689 1.12808 1.03118 1.28042 0.36690 0.29867 0.48326 1.13239 0.85942 0.94744 0.92350 1.15085 1.23610 1.03853 0.42123 0.47418 0.24969 1.13234 0.85945 0.94356 0.92732 0.98468 1.15596 1.29894 0.23836 0.41645 0.49200 1.13236 0.85948 0.94787 0.90639 0.96085 1.16524 1.30887 0.21042 0.43207 0.51278 1.17447 0.81392 0.74471 0.55660 0.90505 0.72177 0.91260 0.02055 -0.01362 0.15127 1.17443 0.81397 0.74012 0.55643 0.89776 0.75492 0.89955 0.09079 0.04858 0.12862 1.17444 0.81392 0.73782 0.57882 0.78105 0.83644 0.93350 0.09221 0.10959 0.25859 1.17442 0.81402 0.74135 0.54401 0.78092 0.86511 0.90969 0.04588 0.08008 0.13248 1.17445 0.81394 0.74754 0.53580 0.75158 0.87288 0.92664 0.05631 -0.00382 0.16213 1.17426 0.81414 0.72325 0.64222 0.85070 0.91513 0.90922 0.05459 0.19164 0.18049 1.17429 0.81420 0.72276 0.62330 0.85622 0.89979 0.90069 0.04720 0.16108 0.17710 1.17431 0.81421 0.72335 0.62089 0.85898 0.89271 0.90052 0.04901 0.16501 0.18545 1.17438 0.81416 0.74226 0.62549 0.80758 0.85927 0.93087 0.10789 0.12844 0.18048 1.17431 0.81421 0.72335 0.62012 0.85937 0.89129 0.90087 0.05044 0.16557 0.18423 1.17431 0.81422 0.72383 0.61806 0.85990 0.89086 0.90035 0.04960 0.16264 0.17936 1.17432 0.81423 0.72484 0.61212 0.85891 0.89003 0.90035 0.04065 0.16050 0.17738 1.17431 0.81428 0.72447 0.60708 0.85386 0.89193 0.90274 0.05367 0.15667 0.17778 1.17426 0.81436 0.72497 0.68420 0.88818 0.90010 0.91022 0.17695 0.20182 0.22151 0.51297 0.27155 0.51261 0.28880 0.51147 0.20969 0.51227 0.28993 0.51131 0.25334 0.51112 0.28770 0.50910 0.24722 0.51376 0.29136 0.51340 0.28054 0.51378 0.29182 0.51395 0.29092 0.51257 0.30199 0.51277 0.23877 0.51380 0.29211 0.51368 0.29311 0.48058 0.15933 0.48583 0.17647 0.48044 0.16006 0.51367 0.29622 0.51370 0.29714 0.51349 0.29821 0.51355 0.29813 0.48254 0.16646 0.51421 0.29130 0.51419 0.29105 0.51095 0.27916 0.51093 0.27902 0.51142 0.27371 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 O O O 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 -0.316084 -0.450624 -0.433334 -0.449074 -0.436314 0.012684 -0.105173 -0.316389 -0.087963 -0.037455 -0.455626 -0.376634 -0.384439 -0.370814 -0.383761 -0.373133 -0.353325 -0.356796 -0.696574 0.215484 0.198590 0.278833 0.197800 0.235348 0.201177 0.243675 0.194879 0.206059 0.194401 0.195124 0.185436 0.248458 0.194096 0.193209 0.360089 0.337706 0.359495 0.190109 0.189159 0.188301 0.188328 0.351000 0.194496 0.194754 0.209888 0.210059 0.214873 0.00000 -3.88324647e-01 -1.26635449e+00 8.09271555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9870 -3.2188 2.0570 3.9453 -110.7331 -135.4077 -114.7631 9.9134 -9.4807 -0.7401 9.5682 -15.1064 5.5382 9.9134 -9.4807 -0.7401 -143.1010 -68.0128 5.7628 -3.6094 -42.3870 48.6446 -43.5915 -6.9002 17.2003 11.0982 -13745.4834 -1987.4493 -260.1757 103.4535 -215.5778 175.2510 3.2941 -36.0850 -19.3823 -2636.3376 -2252.1799 -338.8008 -26.9843 -48.8252 34.8850 0 -925.2067695 8.206E-9 3.618E-5 7.1137076,-11.2312299,4.1175223,7.370342,-7.0487006,-0.5502182 C01 [X(C14H28O5)] -0.3883246 -1.2663545 0.8092716 @ -0.000088763 0.000154018 0.000024261 0.000070788 0.000098786 0.000046611 -0.000001434 -0.000018738 0.000035464 0.000043055 0.000018722 -0.000000972 -0.000034309 -0.000041440 0.000065400 0.000083154 -0.000083257 -0.000083945 -0.000002868 -0.000140235 -0.000065580 -0.000025043 0.000090918 0.000039743 -0.000077539 0.000004537 -0.000015352 0.000118417 -0.000048443 0.000024348 -0.000086024 0.000050665 0.000005619 0.000013401 -0.000014380 0.000005663 0.000001625 0.000018915 -0.000028005 0.000080887 0.000055541 -0.000032689 0.000003954 -0.000030368 0.000023948 -0.000005141 0.000015226 -0.000024804 -0.000004227 -0.000013336 0.000010796 -0.000000004 -0.000004303 -0.000003814 0.000004426 -0.000004874 0.000006673 0.000000714 0.000000142 0.000003192 -0.000012745 0.000000779 0.000023541 -0.000006123 -0.000020365 -0.000006454 0.000041638 -0.000006503 0.000011038 -0.000004410 0.000028983 0.000012945 0.000011117 -0.000007422 -0.000010408 0.000006607 -0.000012581 -0.000001930 -0.000006023 0.000012319 -0.000000921 0.000002319 0.000000424 0.000003833 0.000000025 -0.000001462 -0.000006323 0.000000663 -0.000007279 0.000003284 -0.000022709 0.000009695 0.000014299 -0.000013496 -0.000027372 0.000016531 -0.000000900 0.000007175 -0.000004683 -0.000000936 0.000005263 0.000002091 -0.000083929 -0.000025305 -0.000049822 -0.000014741 0.000000040 -0.000033648 -0.000000116 -0.000039988 0.000004577 0.000001397 -0.000004765 -0.000006245 -0.000001456 -0.000007238 0.000004871 0.000002160 -0.000003207 0.000002629 0.000002052 0.000002810 0.000000511 0.000006544 0.000007170 -0.000008890 -0.000002720 -0.000009401 -0.000002022 0.000000699 -0.000000920 -0.000006075 0.000001956 0.000000056 -0.000000032 0.000000829 -0.000005239 0.000003242 -0.000002772 -0.000003762 -0.000002491 248.14679999999987 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000062914 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21052.inp" -scrdir="/scratch/" chk=000062914-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 000062914 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000040 0.076978 0.019941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.1995084817 246 568 246 76 76 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726019 0.000000 4.235160 2.952715 0.000000 3.730178 4.925895 2.961583 0.000000 2.808954 6.395113 6.276389 4.333403 0.000000 1.482102 2.435472 3.857390 4.266903 4.137256 0.000000 2.452547 1.464094 2.493686 3.842238 5.128579 1.547486 0.000000 2.870116 2.466611 1.486957 2.472679 4.967582 2.535290 1.538421 0.000000 2.458402 3.837093 2.492731 1.463467 3.852500 2.961653 2.557996 1.536759 0.000000 1.482608 4.236862 3.839168 2.431047 2.460839 2.468329 2.937078 2.511319 1.541309 0.000000 2.433825 2.998204 5.058039 5.736965 4.905239 1.530834 2.568592 3.913812 4.363006 3.784688 0.000000 3.027273 4.357871 6.396080 6.592700 4.729831 2.570171 3.951554 5.105269 5.324366 4.346068 1.543927 0.000000 4.411076 5.355983 7.629264 8.049527 5.992247 3.944922 5.138422 6.447824 6.722541 5.807576 2.571361 1.544826 0.000000 2.397162 5.705212 5.060381 3.012083 1.463339 3.756639 4.336061 3.901672 2.573870 1.530178 4.811541 5.095642 6.447169 0.000000 5.416472 6.740364 8.958940 9.058526 6.389937 5.148789 6.489678 7.683958 7.822030 6.705405 3.955665 2.579000 1.545180 7.141521 0.000000 6.805267 7.863690 10.211649 10.492089 7.811788 6.492605 7.720588 9.014333 9.204546 8.153683 5.153699 3.963254 2.582394 8.559971 1.545479 0.000000 7.924889 9.236578 11.532782 11.573897 8.514653 7.731063 9.055036 10.266137 10.359824 9.182856 6.501134 5.161555 3.965536 9.447716 2.582605 1.545399 0.000000 9.298403 10.411248 12.794599 12.987261 9.968952 9.060453 10.303602 11.588336 11.728205 10.607995 7.736607 6.509524 5.165394 10.872900 3.966378 2.583039 1.545953 0.000000 10.462487 11.765948 14.104398 14.106385 10.831276 10.307664 11.622773 12.842619 12.908559 11.698466 9.062456 7.738324 6.506887 11.860067 5.159413 3.961622 2.576816 1.544096 0.000000 2.127653 2.645284 4.155882 4.365663 4.261628 1.113608 2.170045 2.778856 3.311637 2.679522 2.184258 2.776214 4.235221 4.030647 5.254513 6.672486 7.803740 9.191669 10.363664 0.000000 2.715298 2.129604 2.732178 4.215157 5.398889 2.176124 1.116057 2.174432 2.848727 3.364557 2.768378 4.245024 5.239146 4.533444 6.667056 7.783702 9.177473 10.346187 11.714146 3.087706 0.000000 3.345672 2.645753 2.040394 2.652001 5.182996 2.845649 2.173814 1.105517 2.170892 2.815741 4.279725 5.301803 6.710684 4.259741 7.848732 9.231876 10.416379 11.781531 12.984141 2.635579 3.087582 0.000000 2.714077 4.211304 2.735998 2.128818 4.131052 3.375974 2.846706 2.174406 1.116049 2.176238 4.546613 5.596208 6.861872 2.781859 8.022338 9.318052 10.520056 11.824872 13.044047 4.008897 2.683328 3.086625 0.000000 2.129416 4.336030 4.146580 2.659189 2.706810 2.686532 3.292304 2.765468 2.177648 1.111342 4.061571 4.439894 5.973741 2.175430 6.754493 8.262675 9.211624 10.685730 11.715473 2.415022 4.000617 2.613603 3.095497 0.000000 2.616771 3.453821 5.191757 5.932677 5.067003 2.154856 2.830775 4.196400 4.485473 4.042655 1.109100 2.183956 2.800410 4.880846 4.240386 5.267129 6.671695 7.807231 9.180788 3.087024 2.573878 4.801187 4.391264 4.579852 0.000000 3.378752 2.568573 5.136975 6.296623 5.935622 2.143131 2.717673 4.176558 4.955355 4.595231 1.106603 2.189440 2.832233 5.770122 4.274551 5.309564 6.719302 7.857654 9.235302 2.553480 2.978430 4.446198 5.181754 4.764289 1.783538 0.000000 3.450777 4.428836 6.569067 6.699476 4.950783 2.816097 4.219437 5.234847 5.562583 4.534711 2.180543 1.110044 2.179649 5.388136 2.815963 4.256062 5.291620 6.697701 7.830960 2.564103 4.760372 5.196599 6.031927 4.350686 3.098834 2.530839 0.000000 2.667258 4.974921 6.579401 6.312410 3.820993 2.792231 4.266544 5.213642 5.106438 3.925444 2.176414 1.107733 2.180202 4.376680 2.804325 4.248948 5.272203 6.683154 7.807584 3.056065 4.500048 5.462213 5.332910 4.094876 2.540489 3.097756 1.778055 0.000000 5.013575 5.152410 7.712043 8.488438 6.877495 4.241279 5.238949 6.640010 7.149049 6.390203 2.806281 2.181430 1.110245 7.212026 2.181105 2.811651 4.258791 5.287447 6.694243 4.461254 5.372997 6.849964 7.322939 6.499123 3.129407 2.613389 2.530187 3.095975 0.000000 4.505955 5.615445 7.709105 8.181146 6.119167 4.217753 5.265141 6.613925 6.793413 5.970477 2.791818 2.179355 1.110251 6.491304 2.179084 2.811265 4.248479 5.280301 6.680241 4.756615 5.129346 7.046063 6.750383 6.329840 2.561637 3.151539 3.094922 2.538712 1.776413 0.000000 2.650182 5.932982 5.157406 3.379636 2.133335 4.071117 4.485187 4.169375 2.791305 2.167240 4.959350 5.367873 6.581154 1.111702 7.355297 8.676070 9.621714 10.974628 12.008231 4.602210 4.403997 4.768631 2.534898 3.091691 4.775949 5.941808 5.859815 4.635920 7.368192 6.435989 0.000000 3.370184 6.345174 5.292016 2.722462 2.066586 4.604556 5.021703 4.277425 2.857765 2.168967 5.790594 6.088010 7.482344 1.100389 8.133843 9.578701 10.414952 11.863961 12.802577 4.733426 5.288858 4.499558 3.170414 2.504714 5.916479 6.694692 6.273016 5.386707 8.226118 7.572503 1.804287 0.000000 5.663500 6.797286 9.090825 9.137682 6.545997 5.280087 6.663489 7.776324 7.988094 6.827872 4.250526 2.807658 2.180696 7.347959 1.110125 2.180122 2.817300 4.257816 5.284230 5.149485 7.013822 7.783735 8.334205 6.694593 4.781519 4.469180 2.587900 3.123588 2.538740 3.095363 7.717038 8.267903 0.000000 5.219990 7.152362 9.086763 8.853552 5.747756 5.260624 6.682439 7.753212 7.671470 6.437960 4.239305 2.806328 2.179127 6.644147 1.110185 2.179755 2.804613 4.249883 5.268754 5.407707 6.826603 7.956549 7.835341 6.532277 4.428216 4.801165 3.143827 2.574698 3.095702 2.531882 6.833996 7.620315 1.775790 0.000000 4.423026 0.993121 2.463587 4.909595 7.020017 3.280254 2.002871 2.504537 3.998243 4.708794 3.954326 5.342859 6.329322 6.174502 7.728571 8.829703 10.216322 11.370171 12.737846 3.464531 2.494793 2.668532 4.336298 4.819243 4.300926 3.522813 5.407291 5.922639 6.095483 6.543038 6.366675 6.702844 7.784680 8.137411 0.000000 4.342576 3.307178 0.994321 3.316729 6.429180 4.103371 2.694643 2.034504 2.696152 4.091993 5.147905 6.555302 7.690911 5.158557 9.072262 10.257073 11.619001 12.829125 14.173324 4.630713 2.508334 2.877324 2.515091 4.626873 5.066730 5.272780 6.885779 6.701244 7.802626 7.627111 5.039231 5.460385 9.321416 9.172991 2.855576 0.000000 4.429530 4.913675 2.478155 0.993119 5.311820 4.742245 4.008685 2.514388 2.003312 3.273287 6.203047 7.204796 8.632699 3.970612 9.730594 11.135727 12.279601 13.667293 14.833414 4.849852 4.344409 2.676979 2.499035 3.472219 6.381297 6.629597 7.304335 7.035775 8.976494 8.752388 4.230297 3.691720 9.807464 9.602828 4.697193 2.871072 0.000000 7.216808 7.733981 10.281793 10.838335 8.512922 6.683173 7.795896 9.159768 9.527378 8.583661 5.282729 4.256699 2.817968 9.154930 2.180562 1.110305 2.180324 2.810876 4.251886 6.821922 7.884529 9.338776 9.671159 8.653359 5.459829 5.204164 4.446595 4.787986 2.590841 3.146238 9.294066 10.174673 2.531064 3.095607 8.671467 10.350657 11.410726 0.000000 6.865363 8.033212 10.264571 10.591333 7.913993 6.656837 7.798454 9.128344 9.253517 8.269665 5.260321 4.247110 2.804352 8.595246 2.179924 1.110345 2.179670 2.811871 4.249137 7.010439 7.702803 9.473098 9.233253 8.523008 5.137174 5.476790 4.786283 4.443814 3.123573 2.575583 8.568297 9.651650 3.095411 2.539782 8.974308 10.202305 11.225491 1.776140 0.000000 7.788625 9.537892 11.627996 11.411328 8.042862 7.803130 9.190078 10.314616 10.242993 8.987002 6.673799 5.277262 4.250191 9.075018 2.812946 2.180719 1.110299 2.179506 2.800608 7.906840 9.288301 10.495847 10.373084 9.049254 6.786758 7.062496 5.474380 5.152177 4.789675 4.433850 9.225101 10.017048 3.146233 2.577523 10.525181 11.692307 12.175367 3.096227 2.534449 0.000000 8.098875 9.287321 11.642791 11.639457 8.630357 7.824819 9.187587 10.341676 10.489895 9.275118 6.691251 5.284095 4.259208 9.604811 2.812355 2.181482 1.110281 2.179746 2.804822 7.738976 9.439595 10.373739 10.763856 9.170153 7.034328 6.853511 5.178587 5.450314 4.461370 4.788517 9.901233 10.519728 2.590723 3.124568 10.268327 11.821805 12.345104 2.538144 3.096311 1.775811 0.000000 2.324308 5.974546 6.271083 4.763803 0.993222 3.593094 4.761083 4.901144 3.993335 2.537146 4.119258 3.822991 5.024769 1.989601 5.431348 6.840356 7.589761 9.032255 9.943781 3.805078 4.991771 5.172677 4.219319 2.851025 4.264975 5.181545 4.137977 2.865299 5.939146 5.138912 2.440826 2.870967 5.648155 4.803256 6.695069 6.389493 5.696926 7.541093 6.928760 7.152349 7.744711 0.000000 9.339084 10.534161 12.832022 13.064248 10.047969 9.174413 10.357134 11.672750 11.763064 10.694365 7.803107 6.681839 5.274852 10.898681 4.250003 2.806504 2.178088 1.109327 2.181968 9.435479 10.280525 11.966974 11.754627 10.885232 7.715339 7.965857 7.042250 6.805535 5.453551 5.153806 10.887667 11.921116 4.787683 4.443173 11.477004 12.780561 13.736829 3.127331 2.578291 2.534518 3.093331 9.097879 0.000000 9.602974 10.313340 12.850392 13.267481 10.525797 9.197231 10.359908 11.701177 11.982541 10.940800 7.822952 6.691289 5.286944 11.346098 4.252943 2.811550 2.178608 1.109345 2.181939 9.299227 10.422698 11.864273 12.104947 10.988844 7.939161 7.786753 6.818451 7.037092 5.173475 5.467080 11.468920 12.348749 4.444982 4.783269 11.247561 12.904293 13.891356 2.582705 3.137187 3.093542 2.532158 9.572477 1.774725 0.000000 10.638040 11.845895 14.236348 14.204358 10.966208 10.420737 11.767762 12.945816 13.056586 11.815085 9.240649 7.862941 6.729533 12.029287 5.319842 4.286494 2.844618 2.198165 1.106507 10.358449 11.960734 12.993298 13.283815 11.727683 9.486782 9.372677 7.798439 7.972133 6.862092 7.072973 12.275829 12.932001 5.210583 5.488288 12.819349 14.381081 14.931540 4.478018 4.815587 3.163272 2.619893 10.106147 3.108345 2.547480 0.000000 10.396997 12.038380 14.218021 14.011416 10.503066 10.398683 11.763711 12.918165 12.852245 11.583682 9.222217 7.853055 6.718563 11.603312 5.315706 4.282040 2.842555 2.198097 1.106508 10.479707 11.834885 13.085776 12.961597 11.627736 9.297801 9.521582 7.994048 7.765197 7.075824 6.831103 11.729113 12.519360 5.505551 5.190568 13.020968 14.267962 14.784965 4.814067 4.468782 2.613046 3.166526 9.652594 2.548789 3.108321 1.785489 0.000000 11.417292 12.601057 14.989318 15.090663 11.858751 11.232019 12.499684 13.764681 13.861799 12.688793 9.932562 8.669476 7.362220 12.860391 6.099763 4.781779 3.540549 2.205013 1.105705 11.325128 12.544669 13.934108 13.959414 12.737574 9.997977 10.053727 8.799997 8.779367 7.472300 7.459961 12.965529 13.821011 6.273134 6.259835 13.559732 15.026689 15.800210 4.940609 4.938109 3.817359 3.821542 10.959370 2.529951 2.531187 1.787290 1.787353 0.000000 C14H28O5 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,17,16,15,13,12,11,14,6,10,7,9,8,5,2,4,3,1/rA:47OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s8;s1s9;s6;s11;s12;s5s10;s13;s15;s16;s17;s18;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s3;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7050120 0.0986858 0.0879693 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= 14535 NPrTT= 72114 LenC2= 11424 LenP2D= 35225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 230 230 231 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -924.760506889784 -924.854381539438 -0.093874649654 -925.177768458797 -0.323386919359 -925.201033335120 -0.023264876324 -925.206485850263 -0.005452515143 -925.206573402967 -0.000087552703 -925.206583358578 -0.000009955611 -925.206749398932 -0.000166040354 -925.206749518769 -0.000000119837 -925.206749683208 -0.000000164439 -925.206749736516 -0.000000053308 -925.206749739896 -0.000000003381 -925.206749740081 -0.000000000184 -925.206749740159 -0.000000000078 -925.206749740 14 9.206511316224e+02 -5.154043554851e+03 1.811986165006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255819. IVT= 203560 IEndB= 203560 NGot= 939524096 MDV= 477802766 LenX= 477802766 LenY= 477741809 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= 30381 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469066003. 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= 30381 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= 1.29D-14 1.00D-09 XBig12= 1.50D+02 2.15D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.89D+01 5.46D-01. 141 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.24D-02 1.99D-02. 140 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D-05 2.98D-04. 61 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.78D-10 3.19D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.21D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.794 3.050 163.117 -1.063 -1.985 133.007 267.736 0.879 261.526 0.511 -0.060 238.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3395.500S Fri Jun 2 22:50:11 2017 -18.79879 -18.78148 -18.77495 -18.77395 -18.75034 -9.97499 -9.97282 -9.97035 -9.96274 -9.96168 -9.94104 -9.89506 -9.88881 -9.88632 -9.88475 -9.88410 -9.88310 -9.88221 -9.87639 -0.97309 -0.95391 -0.94516 -0.93511 -0.91618 -0.73946 -0.73074 -0.72238 -0.70145 -0.67341 -0.64410 -0.62032 -0.59506 -0.57535 -0.55167 -0.54056 -0.52569 -0.51041 -0.50660 -0.49107 -0.48322 -0.46248 -0.45193 -0.43708 -0.42665 -0.42224 -0.41854 -0.40440 -0.39202 -0.38706 -0.37534 -0.37157 -0.36450 -0.36131 -0.35820 -0.34470 -0.33729 -0.32521 -0.32429 -0.31749 -0.31245 -0.30622 -0.30212 -0.29448 -0.28703 -0.28392 -0.28307 -0.27618 -0.27458 -0.27280 -0.26902 -0.26405 -0.25436 -0.24450 -0.22806 -0.22679 -0.21283 -0.00884 0.02613 0.04120 0.05354 0.07203 0.07895 0.08646 0.09116 0.09348 0.09589 0.10272 0.10432 0.10856 0.11654 0.12618 0.12855 0.13264 0.13940 0.14083 0.14230 0.14592 0.15218 0.15709 0.16257 0.16510 0.17027 0.17331 0.17835 0.18167 0.18448 0.18787 0.19207 0.19666 0.19863 0.20239 0.20859 0.21415 0.21804 0.22837 0.23076 0.23450 0.24047 0.24461 0.25137 0.25531 0.26422 0.27158 0.27636 0.28181 0.30652 0.30842 0.31047 0.31108 0.31483 0.31802 0.32614 0.33257 0.34490 0.34923 0.35474 0.36301 0.36481 0.37863 0.38015 0.38624 0.39439 0.40650 0.41095 0.41331 0.42352 0.43888 0.44816 0.45121 0.45635 0.47534 0.48157 0.49750 0.50488 0.50774 0.51575 0.52794 0.53997 0.54310 0.55565 0.55824 0.58598 0.60698 0.61715 0.63450 0.64844 0.67262 0.72889 0.73701 0.74491 0.76613 0.78754 0.80007 0.81764 0.82949 0.83714 0.85471 0.86315 0.87773 0.88036 0.89931 0.90972 0.92234 0.93320 0.94016 0.95822 0.96817 0.97514 0.98789 1.00307 1.00551 1.01084 1.02715 1.03618 1.03949 1.04981 1.05783 1.07152 1.07829 1.08698 1.08872 1.10818 1.12133 1.13792 1.14757 1.15845 1.16323 1.17363 1.18329 1.18912 1.19664 1.20334 1.22608 1.24130 1.26127 1.31465 1.33352 1.36325 1.41589 1.45210 1.49026 1.55893 1.62613 1.68224 1.74521 1.77361 1.80219 22.41133 22.49487 22.53134 22.54881 22.57334 22.60033 22.60940 22.63004 22.63706 22.65647 22.66654 22.68325 22.69440 22.69955 41.44947 41.50018 41.52208 41.54420 41.55970 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 O O O 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 -0.316133 -0.450628 -0.433327 -0.449063 -0.436321 0.012696 -0.105102 -0.316481 -0.088020 -0.037302 -0.455652 -0.376619 -0.384433 -0.370851 -0.383752 -0.373123 -0.353318 -0.356778 -0.696579 0.215483 0.198570 0.278852 0.197817 0.235318 0.201182 0.243680 0.194874 0.206056 0.194399 0.195122 0.185442 0.248463 0.194092 0.193204 0.360091 0.337708 0.359494 0.190104 0.189154 0.188297 0.188324 0.351001 0.194491 0.194748 0.209887 0.210060 0.214873 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 O O O O O C C C C C C C C C C C C C C -0.316133 -0.090537 -0.095618 -0.089569 -0.085320 0.228179 0.093469 -0.037629 0.109797 0.198015 -0.010791 0.024311 0.005087 0.063054 0.003544 0.006136 0.023303 0.032462 -0.061759 0.00000 -3.81888116e-01 -1.25002121e+00 8.37278793e-01 2.13793980e+02 3.05017744e+00 1.63117057e+02 -1.06349833e+00 -1.98546771e+00 1.33007141e+02 -14.8131 -5.8009 -0.0011 -0.0008 -0.0003 5.6074 16.8427 27.7037 32.9760 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 15.9462 27.6060 32.6189 44.2784 61.4173 82.5741 88.0551 92.1742 110.2337 111.6678 135.0446 145.6854 147.7978 151.4735 182.3797 199.8186 221.1458 235.2503 240.4234 275.1066 294.1978 303.6051 340.9511 349.8106 365.6262 402.9988 420.3134 423.1517 429.1542 466.0447 475.2831 485.5492 490.8842 547.6079 569.2579 593.3638 603.8322 719.9296 724.2092 739.0105 772.9703 817.0075 862.1051 887.6097 908.1206 915.0994 953.2127 965.5896 978.7007 984.3555 1004.4555 1008.8005 1020.2146 1025.2215 1035.1983 1042.0251 1055.3044 1059.2863 1076.9519 1079.1375 1080.1642 1085.7051 1092.0236 1114.0717 1127.2995 1141.6619 1171.9356 1182.5063 1189.3085 1203.7059 1217.1469 1227.6456 1238.6949 1242.3435 1254.8326 1254.9701 1264.9236 1275.3015 1279.5860 1285.6042 1288.9577 1293.3145 1297.3868 1305.6001 1318.2521 1332.5785 1335.1815 1336.0895 1347.8117 1353.5767 1355.3077 1361.8209 1372.5766 1383.0872 1384.4396 1388.3172 1396.9286 1449.6948 1459.9009 1460.9370 1462.1946 1464.5774 1469.8321 1476.9385 1477.5942 1483.7274 1488.0416 2911.4049 2921.4448 2947.3138 2949.3316 2950.1527 2952.9551 2953.8409 2958.7937 2964.9918 2967.7793 2971.4162 2977.8348 2981.4076 2983.5752 2990.6187 3001.9428 3016.2360 3028.4174 3039.2622 3052.8823 3055.8609 3068.0765 3070.3668 3106.2760 3515.7731 3530.1055 3532.1376 3532.6820 3.8719 4.0131 1.8503 3.9551 4.2436 1.6527 3.8407 4.5607 5.0996 3.0380 1.9816 2.2310 3.9832 4.0373 2.5587 3.3056 4.5829 1.1160 4.3111 4.4633 3.4042 3.5776 1.3636 4.1220 2.6808 4.9355 2.2965 1.6177 2.1620 2.7465 1.1718 3.2982 1.2920 3.7391 2.9713 3.1579 3.8168 1.0621 1.0933 1.1815 1.3249 1.6118 1.4822 1.9065 4.2863 1.7850 1.6601 7.7463 4.7062 5.1339 3.2965 1.2084 4.2275 2.9788 2.5215 3.3113 2.4790 3.0673 2.8606 2.4067 2.1886 2.3461 2.2041 2.2089 2.9500 1.6235 1.2898 1.5524 1.4313 1.4578 1.3343 1.4305 1.1181 1.2036 1.2346 1.2812 1.2613 1.2204 1.0469 1.2459 1.1393 1.1382 1.1306 1.2938 1.2478 1.3692 1.3352 1.3844 1.3123 1.6396 1.5852 1.5510 1.4946 1.3155 1.3420 1.2174 1.7136 1.0794 1.0730 1.0693 1.0819 1.0728 1.0806 1.0696 1.0550 1.0878 1.0900 1.0818 1.0816 1.0833 1.0590 1.0588 1.0595 1.0713 1.0596 1.0609 1.0590 1.0364 1.0821 1.0626 1.0961 1.0982 1.1007 1.1019 1.1028 1.1039 1.0857 1.1011 1.1007 1.0993 1.0937 1.0655 1.0657 1.0654 1.0654 0.0006 0.0018 0.0012 0.0046 0.0094 0.0066 0.0175 0.0228 0.0365 0.0223 0.0213 0.0279 0.0513 0.0546 0.0501 0.0778 0.1321 0.0364 0.1468 0.1990 0.1736 0.1943 0.0934 0.2972 0.2112 0.4723 0.2390 0.1707 0.2346 0.3515 0.1560 0.4581 0.1834 0.6606 0.5673 0.6551 0.8199 0.3243 0.3378 0.3802 0.4664 0.6339 0.6490 0.8850 2.0827 0.8807 0.8887 4.2553 2.6560 2.9309 1.9596 0.7245 2.5925 1.8447 1.5920 2.1184 1.6266 2.0279 1.9548 1.6513 1.5045 1.6293 1.5486 1.6153 2.2088 1.2467 1.0437 1.2790 1.1928 1.2444 1.1646 1.2702 1.0108 1.0945 1.1454 1.1888 1.1891 1.1695 1.0100 1.2132 1.1153 1.1217 1.1212 1.2994 1.2776 1.4326 1.4024 1.4561 1.4045 1.7699 1.7156 1.6947 1.6590 1.4827 1.5155 1.3825 1.9702 1.3365 1.3474 1.3446 1.3628 1.3558 1.3754 1.3746 1.3570 1.4109 1.4220 5.4025 5.4391 5.5446 5.4274 5.4296 5.4432 5.5071 5.4652 5.4952 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