Gaussian 09 GINC-KIMIK2132 CBGUSER 000032168 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4517.inp" -scrdir="/scratch/" chk=000032168.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 000032168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 10 11 12 13 15 18 16 23 13 7 8 9 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 15 17 16 20 21 38 19 36 37 22 39 40 21 41 42 43 44 45 46 47 48 1.4281 1.428 1.4216 1.3617 1.3641 1.4254 1.3622 1.4263 1.2212 1.4696 1.4696 1.4613 1.5261 1.0978 1.0961 1.526 1.0944 1.0979 1.5204 1.0981 1.0988 1.0969 1.0946 1.0948 1.0969 1.0952 1.0971 1.4847 1.3951 1.3949 1.3949 1.3949 1.3947 1.0868 1.521 1.0967 1.0965 1.5181 1.0965 1.0967 1.3949 1.0845 1.0863 1.0944 1.0946 1.0947 1.0951 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 15 16 7 7 8 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 1 1 1 8 8 32 2 2 2 9 9 34 2 2 5 13 13 15 3 3 14 4 4 15 14 14 21 3 3 3 19 19 36 18 18 18 22 22 39 16 16 21 17 17 20 19 19 19 43 43 44 4 4 4 46 46 47 1 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 13 18 23 8 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 15 17 17 14 16 16 15 20 20 21 38 38 19 36 37 36 37 37 22 39 40 39 40 40 21 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.8159 116.0525 116.9654 117.0305 110.0307 110.7963 110.8017 109.8537 110.1951 110.4377 109.5039 108.6998 108.1124 109.824 111.4104 110.3168 108.0367 109.1963 107.9896 110.6688 112.4341 110.3765 110.969 106.8443 105.2709 110.393 109.4899 107.6913 111.649 109.8998 107.5978 110.3774 107.6524 109.5204 109.9058 111.6726 107.5901 108.7401 108.4071 109.2637 111.317 110.1661 108.9061 125.9735 110.7652 123.2613 120.9191 119.0819 119.999 120.3053 119.7014 119.9933 120.6252 119.3742 120.0006 120.0025 121.7328 118.2596 108.862 109.643 109.7713 109.9667 110.0864 108.5021 111.8434 109.5939 109.5649 109.8907 109.8247 105.9512 120.0019 124.0909 115.9072 120.0028 119.9572 120.0397 110.2809 110.9964 110.9931 108.0726 108.0805 108.311 107.1009 111.6308 111.6282 106.8509 106.8467 112.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 12 12 18 18 15 15 15 23 23 16 16 16 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 5 5 13 13 17 17 13 13 15 15 3 3 14 14 4 4 15 15 14 14 38 38 3 3 3 36 36 36 37 37 37 18 18 18 39 39 39 40 40 40 16 16 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 10 10 10 11 11 11 12 12 12 13 13 15 15 18 18 18 16 16 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 7 30 31 8 32 33 9 34 35 5 14 14 16 19 36 37 15 20 46 47 48 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 15 17 15 17 3 16 3 16 21 38 21 38 4 20 4 20 21 41 21 41 20 42 20 42 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 17 42 17 42 -59.7193 63.5848 -179.7023 59.7735 179.7308 -63.5707 -179.9941 58.8424 -59.7158 -0.0106 -179.94 -89.9958 89.9334 -179.1497 -58.8126 60.2888 179.9993 0.0034 179.9909 63.3581 -63.383 -56.6048 64.1282 -176.4939 -179.4797 -58.7467 60.6312 56.6489 176.3107 -63.7607 179.5207 -60.8176 59.1111 -158.2307 77.0505 -40.1638 79.3423 -45.3765 -162.5909 57.9353 -64.1053 176.5795 -63.2139 174.7455 55.4303 178.8768 56.8362 -62.479 -58.0373 -176.6278 64.0476 -179.738 61.6715 -57.6531 63.0488 -55.5416 -174.8663 179.262 -61.3762 59.5439 -55.1905 64.1712 -174.9087 59.0608 178.4225 -60.6574 150.0056 -30.0632 -29.9262 150.0051 -0.1211 179.9499 179.9483 0.0193 -179.9503 -0.7866 -0.0184 179.1453 0.063 -179.9411 179.9924 -0.0117 179.9991 0.0523 0.0032 -179.9437 0.0098 179.8105 -179.1826 0.618 -179.3827 58.4927 -57.3621 60.4801 -61.6444 -177.4993 -59.0155 178.86 63.0052 -179.9828 60.2769 -60.2347 -58.0284 -177.7687 61.7197 58.1458 -61.5945 177.8938 -0.0022 -179.8027 179.9488 0.1484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 14047 LenP2D= 42707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00433 0.00508 0.00535 0.00747 0.00791 0.00921 0.01024 0.01288 0.01380 0.01449 0.01768 0.01928 0.02062 0.02153 0.02156 0.02158 0.02161 0.02170 0.02218 0.02235 0.02391 0.02525 0.02767 0.03337 0.03765 0.04511 0.04550 0.04975 0.05021 0.05148 0.05257 0.05397 0.05569 0.05589 0.05624 0.05643 0.05663 0.05798 0.05864 0.06052 0.06352 0.06369 0.08191 0.08644 0.08946 0.09064 0.09145 0.09302 0.10090 0.10721 0.10861 0.11131 0.11313 0.11586 0.11662 0.12099 0.12634 0.13222 0.13385 0.13533 0.15295 0.15566 0.15983 0.15998 0.15999 0.16005 0.16020 0.16022 0.16057 0.16081 0.16352 0.18287 0.20626 0.21334 0.21651 0.21978 0.22071 0.22183 0.22828 0.23636 0.24226 0.24841 0.25188 0.25456 0.26091 0.26908 0.27805 0.28440 0.29912 0.30200 0.30320 0.30715 0.32982 0.33215 0.33831 0.33857 0.33919 0.33938 0.34000 0.34029 0.34043 0.34051 0.34070 0.34116 0.34155 0.34188 0.34190 0.34221 0.34238 0.34269 0.34277 0.34284 0.34296 0.34309 0.34315 0.34367 0.34793 0.35242 0.35284 0.35794 0.36478 0.37195 0.37621 0.40048 0.40271 0.41385 0.42137 0.43300 0.44763 0.46265 0.46841 0.48155 0.49127 0.50297 0.52405 0.56757 0.93094 RFO step: Lambda=-8.31479745D-08. 1 2 3 0.00153027 0.00000112 0.00000000 0.00000068 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.78300 2.78243 2.81314 2.65624 2.63582 2.81762 2.64955 2.76898 2.36979 2.80893 2.81013 2.79987 2.90533 2.11510 2.09066 2.90558 2.08919 2.11599 2.89794 2.11160 2.08831 2.10027 2.08356 2.08345 2.09994 2.08795 2.08503 2.82244 2.68633 2.68805 2.70526 2.67038 2.65470 2.06493 2.88922 2.09191 2.09300 2.91882 2.09059 2.08878 2.67465 2.06787 2.06908 2.08743 2.09057 2.09111 2.07809 2.09293 2.09219 1.91124 2.01590 2.04962 2.04955 1.92236 1.97189 1.97656 1.91672 1.94958 1.90143 1.90040 1.90859 1.88658 1.91866 1.91398 1.93880 1.90272 1.90624 1.88278 1.93137 1.96466 1.89562 1.91116 1.89014 1.86835 1.93954 1.91449 1.84200 1.91091 1.94068 1.91522 1.94095 1.84152 1.91535 1.94028 1.90937 1.91545 1.84757 1.89936 1.90977 1.97379 1.94196 1.89019 2.12999 1.93775 2.21464 2.09257 2.09297 2.09650 2.09132 2.10714 2.07925 2.01193 2.17285 2.09830 2.09548 2.07479 2.11285 1.85920 1.90336 1.88660 1.95166 1.93782 1.92274 1.94813 1.89838 1.89107 1.92540 1.92771 1.87104 2.09324 2.10412 2.08573 2.10263 2.09567 2.08488 1.93303 1.94156 1.94470 1.87947 1.88044 1.88193 1.83259 1.94453 1.94075 1.91478 1.91523 1.91440 -1.01609 1.09939 -3.12173 1.01244 3.11808 -1.10260 3.09295 0.96641 -1.09589 0.00300 -3.09824 -1.95763 1.29723 3.08907 -1.08501 1.00538 3.07827 -0.04746 -3.10692 1.10470 -1.03678 -1.00507 1.10527 -3.09503 3.04844 -1.12441 0.95848 1.00182 3.09351 -1.11009 -3.05426 -0.96258 1.11701 -2.69271 1.44560 -0.62011 1.38949 -0.75538 -2.82109 1.01965 -1.09792 3.06602 -1.12007 3.04554 0.92630 3.10524 0.98766 -1.13157 -1.01249 -3.05891 1.10605 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0.00001 0.00001 -0.00001 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00008 -0.00032 0.00005 0.00015 0.00023 0.00000 0.00003 0.00004 0.00008 -0.00006 -0.00005 -0.00005 0.00006 -0.00006 -0.00003 0.00007 -0.00001 -0.00004 0.00005 -0.00004 0.00022 -0.00011 -0.00004 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00011 0.00010 0.00016 -0.00004 -0.00011 0.00001 0.00001 -0.00021 0.00020 -0.00007 0.00000 0.00008 0.00015 -0.00012 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 -0.00021 -0.00007 0.00005 0.00013 0.00011 0.00002 0.00006 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00007 -0.00005 -0.00006 0.00005 0.00003 0.00004 0.00193 0.00199 0.00183 0.00011 0.00009 0.00109 0.00104 0.00087 0.00080 0.00077 -0.00084 -0.00104 0.00092 0.00094 0.00093 0.00023 0.00020 0.00022 -0.00008 -0.00011 -0.00009 -0.00020 -0.00011 -0.00021 0.00024 0.00033 0.00022 -0.00005 0.00008 0.00006 -0.00045 -0.00032 -0.00034 -0.00013 -0.00015 -0.00013 -0.00016 -0.00018 -0.00017 -0.00004 -0.00006 -0.00005 0.00009 0.00006 0.00007 0.00007 0.00005 0.00006 0.00008 0.00006 0.00007 -0.00017 -0.00014 -0.00024 -0.00026 -0.00023 -0.00033 -0.00043 -0.00041 -0.00051 0.00003 -0.00019 0.00002 -0.00020 -0.00053 -0.00049 -0.00031 -0.00027 0.00045 0.00031 0.00023 0.00009 0.00000 0.00019 -0.00006 0.00013 0.00026 0.00020 0.00005 0.00000 -0.00005 -0.00006 0.00009 0.00009 0.00030 0.00030 0.00028 0.00055 0.00055 0.00053 0.00027 0.00028 0.00026 0.00080 0.00076 0.00074 0.00086 0.00082 0.00080 0.00081 0.00076 0.00075 -0.00009 -0.00009 -0.00003 -0.00003 2.78301 2.78243 2.81302 2.65663 2.63584 2.81797 2.64951 2.76899 2.36962 2.80887 2.80995 2.79968 2.90532 2.11511 2.09067 2.90560 2.08920 2.11601 2.89798 2.11160 2.08834 2.10027 2.08355 2.08345 2.09993 2.08798 2.08504 2.82244 2.68630 2.68799 2.70529 2.67040 2.65471 2.06492 2.88914 2.09189 2.09299 2.91883 2.09059 2.08878 2.67464 2.06787 2.06908 2.08743 2.09055 2.09112 2.07810 2.09293 2.09218 1.91123 2.01581 2.04929 2.04960 1.92251 1.97212 1.97657 1.91674 1.94963 1.90151 1.90034 1.90854 1.88653 1.91873 1.91392 1.93877 1.90279 1.90623 1.88274 1.93142 1.96463 1.89584 1.91105 1.89010 1.86827 1.93955 1.91450 1.84199 1.91092 1.94067 1.91522 1.94092 1.84157 1.91534 1.94025 1.90940 1.91543 1.84746 1.89945 1.90993 1.97375 1.94185 1.89020 2.13000 1.93754 2.21484 2.09249 2.09297 2.09658 2.09147 2.10702 2.07921 2.01195 2.17285 2.09828 2.09543 2.07484 2.11284 1.85917 1.90315 1.88653 1.95170 1.93795 1.92284 1.94815 1.89844 1.89107 1.92535 1.92769 1.87104 2.09324 2.10416 2.08568 2.10264 2.09566 2.08488 1.93299 1.94160 1.94468 1.87951 1.88042 1.88193 1.83261 1.94453 1.94075 1.91475 1.91523 1.91440 -1.01616 1.09934 -3.12178 1.01249 3.11811 -1.10256 3.09488 0.96840 -1.09407 0.00310 -3.09814 -1.95654 1.29827 3.08994 -1.08422 1.00614 3.07743 -0.04850 -3.10600 1.10564 -1.03584 -1.00484 1.10547 -3.09480 3.04835 -1.12452 0.95839 1.00163 3.09340 -1.11030 -3.05403 -0.96225 1.11723 -2.69277 1.44568 -0.62005 1.38903 -0.75570 -2.82144 1.01953 -1.09807 3.06589 -1.12023 3.04536 0.92613 3.10520 0.98760 -1.13162 -1.01241 -3.05885 1.10612 -3.11094 1.12581 -0.99241 1.11897 -0.92748 -3.04569 -3.14001 -1.06195 1.06995 -0.96446 1.11360 -3.03769 1.06698 -3.13814 -1.00624 -2.65537 0.53767 0.52899 -2.56116 0.21155 -3.04145 -2.98159 0.04859 3.04852 -0.08015 -0.04151 3.11300 -0.12140 3.00524 3.13262 -0.02392 3.11706 -0.00943 -0.00813 -3.13462 0.00901 -3.12938 3.13740 -0.00099 -3.14091 1.01388 -1.01457 1.06466 -1.06373 -3.09218 -1.09087 3.06392 1.03547 3.13532 1.04563 -1.05499 -1.03506 -3.12475 1.05782 1.03025 -1.05944 3.12313 0.01577 -3.12902 -3.14077 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.007258 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 10 11 12 13 15 18 16 23 13 7 8 9 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 15 17 16 20 21 38 19 36 37 22 39 40 21 41 42 43 44 45 46 47 48 1.4727 1.4724 1.4886 1.4056 1.3948 1.491 1.4021 1.4653 1.254 1.4864 1.4871 1.4816 1.5374 1.1193 1.1063 1.5376 1.1055 1.1197 1.5335 1.1174 1.1051 1.1114 1.1026 1.1025 1.1112 1.1049 1.1034 1.4936 1.4215 1.4225 1.4316 1.4131 1.4048 1.0927 1.5289 1.107 1.1076 1.5446 1.1063 1.1053 1.4154 1.0943 1.0949 1.1046 1.1063 1.1066 1.0997 1.1075 1.1071 -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 = 0.0|-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 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 10 12 15 16 7 7 8 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 12 12 28 1 1 1 7 7 30 1 1 1 8 8 32 2 2 2 9 9 34 2 2 5 13 13 15 3 3 14 4 4 15 14 14 21 3 3 3 19 19 36 18 18 18 22 22 39 16 16 21 17 17 20 19 19 19 43 43 44 4 4 4 46 46 47 1 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 13 18 23 8 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 15 17 17 14 16 16 15 20 20 21 38 38 19 36 37 36 37 37 22 39 40 39 40 40 21 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.5062 115.5024 117.4343 117.4307 110.1428 112.981 113.2488 109.8197 111.7029 108.9441 108.8848 109.3542 108.0928 109.9312 109.6627 111.0852 109.0177 109.2193 107.8754 110.6596 112.5669 108.6112 109.5016 108.297 107.0483 111.1275 109.6923 105.5386 109.4869 111.1926 109.7343 111.2083 105.5111 109.7414 111.1699 109.3987 109.7471 105.8581 108.8251 109.4216 113.09 111.2659 108.3001 122.0395 111.0248 126.8895 119.8952 119.9181 120.1203 119.8238 120.7302 119.1321 115.2751 124.4953 120.2235 120.0619 118.8766 121.0572 106.5245 109.0545 108.094 111.8217 111.0288 110.1647 111.6194 108.7692 108.3506 110.3175 110.4499 107.2029 119.9338 120.5572 119.5033 120.4716 120.0733 119.4548 110.7546 111.2434 111.4233 107.6856 107.7412 107.8266 104.9996 111.4134 111.1969 109.7091 109.7344 109.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 13 13 13 12 12 18 18 15 15 15 23 23 16 16 16 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 5 5 13 13 17 17 13 13 15 15 3 3 14 14 4 4 15 15 14 14 38 38 3 3 3 36 36 36 37 37 37 18 18 18 39 39 39 40 40 40 16 16 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 10 10 10 11 11 11 12 12 12 13 13 15 15 18 18 18 16 16 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 7 30 31 8 32 33 9 34 35 5 14 14 16 19 36 37 15 20 46 47 48 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 15 17 15 17 3 16 3 16 21 38 21 38 4 20 4 20 21 41 21 41 20 42 20 42 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 17 42 17 -58.2178 62.9901 -178.8618 58.0085 178.6528 -63.1744 177.2131 55.3712 -62.7901 0.1717 -177.5159 -112.1638 74.3256 176.9907 -62.1668 57.6038 176.3718 -2.719 -178.0133 63.2945 -59.4029 -57.5861 63.3273 -177.332 174.6625 -64.4241 54.9166 57.4003 177.2451 -63.6037 -174.9963 -55.1515 63.9997 -154.2812 82.8267 -35.5297 79.6118 -43.2803 -161.6367 58.4219 -62.9064 175.6702 -64.1753 174.4964 53.073 177.9173 56.589 -64.8343 -58.0115 -175.2625 63.3719 -178.2478 64.5012 -56.8644 64.1073 -53.1437 -174.5093 -179.8998 -60.8372 61.3175 -55.2448 63.8178 -174.0275 61.1584 -179.779 -57.6243 -152.1429 30.8169 30.308 -146.7321 12.1509 -174.2347 -170.815 2.7994 174.6418 -4.6101 -2.3916 178.3565 -6.9558 172.177 179.4893 -1.3779 178.5796 -0.5519 -0.4689 -179.6005 0.5191 -179.2968 179.7544 -0.0615 -179.9781 58.0736 -58.1467 60.9695 -60.9788 -177.1992 -62.5181 175.5336 59.3132 179.5943 59.8666 -60.489 -59.3542 -179.082 60.5625 58.9828 -60.745 178.8995 0.9086 -179.2744 -179.9507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462212 0.000000 10.007568 4.090150 0.000000 12.220646 5.931812 2.764756 0.000000 7.698230 2.302015 2.727455 5.210559 0.000000 2.846476 3.684814 7.442524 9.564038 5.089431 0.000000 2.426367 4.774451 8.727491 10.678574 6.411282 1.469574 0.000000 2.425995 4.319049 7.633536 9.878172 5.467409 1.469576 2.408062 0.000000 4.196929 2.391979 6.355258 8.274860 4.212574 1.461344 2.412496 2.412576 0.000000 1.428121 6.085234 9.884380 11.997059 7.454354 2.451901 1.526063 2.826857 3.759222 0.000000 1.428014 5.742891 8.956269 11.307254 6.679033 2.451401 2.826683 1.525995 3.758917 2.351213 0.000000 5.205298 1.421612 5.036243 7.185681 2.718813 2.452701 3.726979 3.088372 1.520435 4.877206 4.419485 0.000000 7.547342 1.361704 2.847850 4.901062 1.221219 4.806953 6.004757 5.314631 3.658317 7.224754 6.675421 2.361274 0.000000 8.788753 2.343507 2.393174 3.664654 2.384211 6.025180 7.092024 6.566553 4.719607 8.422521 7.995174 3.662881 1.484673 0.000000 9.909105 3.591418 1.364057 2.395295 2.932740 7.215242 8.362457 7.595125 5.962658 9.648857 9.007519 4.808568 2.505772 1.395051 0.000000 11.093086 4.714817 2.385795 1.362218 4.305929 8.384609 9.438754 8.805934 7.053989 10.792716 10.256729 6.033016 3.783090 2.416107 1.394924 0.000000 9.009238 2.723787 3.663933 4.151968 3.564825 6.228326 7.058868 6.958200 4.817197 8.495014 8.413110 4.121702 2.482597 1.394913 2.416167 2.789806 0.000000 9.832984 4.454919 1.425443 3.384825 3.332912 7.485783 8.810225 7.409822 6.476068 9.907189 8.715857 5.250150 3.449348 3.229915 2.378217 3.221364 4.464296 0.000000 10.308208 5.501278 2.397337 4.385079 3.935531 8.150635 9.558423 7.920281 7.342079 10.496921 9.067468 6.025781 4.449117 4.519592 3.671366 4.497819 5.841660 1.521012 0.000000 11.268371 4.914755 3.659049 2.380186 5.056016 8.531571 9.413680 9.101521 7.119466 10.849195 10.585547 6.321930 4.274293 2.789745 2.416024 1.394852 2.415932 4.458003 5.824736 0.000000 10.297085 4.092581 4.153871 3.654731 4.758821 7.551961 8.305743 8.262736 6.116333 9.774729 9.738720 5.501075 3.767630 2.415920 2.789827 2.416038 1.394717 4.964862 6.393311 1.394922 0.000000 10.435416 6.325041 3.753945 5.452557 5.049676 8.572279 9.970450 8.089982 7.875873 10.819015 9.158807 6.705470 5.488863 5.645602 4.887922 5.632166 6.905299 2.517231 1.518120 6.894201 7.450529 0.000000 13.403694 7.076410 4.189446 1.426281 6.558597 10.731489 11.764744 11.093692 9.385217 13.137169 12.553810 8.397822 6.146804 4.792759 3.675453 2.378209 4.957575 4.730018 5.696709 2.695164 4.089634 6.646091 0.000000 2.706915 4.992641 8.952369 10.743913 6.853885 2.116296 1.097805 2.694046 2.659310 2.157017 3.250335 4.137296 6.302807 7.252606 8.511276 9.502881 7.115328 8.940167 9.781396 9.398333 8.275838 10.104248 11.765315 0.000000 3.360053 4.822132 8.856878 10.686993 6.502120 2.118008 1.096077 3.367673 2.677188 2.145416 3.808044 3.918095 6.040033 7.045392 8.380685 9.399310 6.866972 9.106221 9.924057 9.266154 8.078681 10.478408 11.722165 1.776152 0.000000 3.352650 4.018778 6.879820 9.257027 4.777790 2.128738 3.373490 1.094386 2.692535 3.808530 2.135535 2.800809 4.794192 6.106172 7.002317 8.270427 6.701465 6.583435 6.966914 8.718987 8.017147 7.104795 10.529656 3.710058 4.219731 0.000000 2.700638 4.545568 7.846551 9.919474 5.945169 2.117889 2.692832 1.097900 2.664179 3.246056 2.153092 3.551697 5.625352 6.723082 7.730937 8.853066 7.017638 7.504457 8.117195 9.078563 8.237393 8.169442 11.070985 2.512126 3.706263 1.773482 0.000000 4.425939 2.627775 6.409799 8.156392 4.635385 2.136814 2.839531 2.594126 1.098055 4.199871 4.041888 2.170798 3.927558 4.784955 5.962971 6.959027 4.807303 6.360160 7.320466 6.974211 5.998342 7.714136 9.207081 2.649288 3.264351 2.896463 2.377782 0.000000 4.733552 2.594657 6.681628 8.374768 4.574231 2.112143 2.526285 3.353509 1.098823 3.989746 4.545754 2.118342 3.881548 4.755940 6.101898 7.081127 4.573592 6.988849 7.963164 6.959796 5.816012 8.628210 9.395535 2.769161 2.332119 3.749357 3.574038 1.746058 0.000000 2.070772 6.268645 9.944866 12.159732 7.377671 2.761022 2.183400 3.259674 4.114248 1.096925 2.630611 4.985261 7.290247 8.564057 9.776090 10.969490 8.710734 10.057511 10.554122 11.084203 10.031557 10.955783 13.340329 3.080415 2.483446 4.052891 3.946807 4.773404 4.304313 0.000000 2.046429 6.920721 10.824561 12.834334 8.425376 3.399919 2.159693 3.807250 4.562463 1.094634 3.286056 5.801069 8.117565 9.241700 10.508552 11.597034 9.190020 10.865414 11.514440 11.555705 10.417100 11.832884 13.924173 2.460195 2.492494 4.837094 4.034579 4.905412 4.623159 1.768477 0.000000 2.045933 6.393275 9.317790 11.697182 7.208967 3.399730 3.807415 2.159800 4.562603 3.285865 1.094755 5.125431 7.255763 8.557961 9.469286 10.719918 9.058964 8.918819 9.166963 11.123763 10.359101 9.079432 12.956794 4.039821 4.837637 2.476411 2.456265 4.669872 5.442441 3.612972 4.082651 0.000000 2.071049 5.924751 8.989255 11.455216 6.564349 2.760298 3.259112 2.183624 4.113609 2.630911 1.096912 4.521936 6.726370 8.128902 9.120764 10.423580 8.627670 8.843042 9.080606 10.816862 9.994808 9.258431 12.745651 3.950038 4.050175 2.477799 3.077861 4.629873 4.840686 2.431797 3.613560 1.768476 0.000000 5.156551 2.050259 4.862383 7.224279 2.667676 2.738599 4.165005 2.827816 2.172949 5.120441 4.133242 1.095152 2.618473 3.983024 4.901607 6.199823 4.702938 4.825430 5.417775 6.684944 6.043819 5.931973 8.508606 4.539672 4.587732 2.184122 3.299514 2.554157 3.048930 5.235856 6.121505 4.649339 4.238211 0.000000 5.403643 2.062465 5.304832 7.527625 2.690506 2.707808 3.912160 3.550734 2.159979 4.912926 4.636263 1.097114 2.638837 4.002531 5.135432 6.386424 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6.421539 4.860143 5.806445 6.035718 6.909181 6.232825 7.194329 8.769009 4.686994 3.904610 3.356881 4.406292 3.105163 2.490797 4.673092 5.865657 5.522547 4.418323 1.789903 0.000000 12.084972 5.958467 2.127502 2.463325 4.307930 9.368636 10.608403 9.830991 8.278792 11.701446 11.014603 6.900368 4.584646 4.010324 2.764612 2.985307 5.083183 1.106989 2.195735 4.309567 5.197217 2.825469 3.664637 11.075717 10.471520 9.072594 10.280797 8.498678 8.422377 11.471074 12.652277 11.548945 10.752363 6.897104 6.818027 0.000000 10.579778 4.860546 2.115569 3.738550 2.857521 7.991180 9.328326 8.298608 7.029646 10.327833 9.424506 5.568819 3.462082 3.404461 2.717181 3.581665 4.621680 1.107568 2.186222 4.735378 5.164210 2.826255 5.079849 9.825088 9.326664 7.462097 8.786585 7.268726 7.356702 10.099135 11.331493 9.893142 9.149326 5.374456 5.527402 1.815883 0.000000 8.280443 2.455687 4.601073 5.324365 3.891526 5.602093 6.491885 6.072518 4.164147 7.931868 7.597958 3.787645 2.717636 2.172245 3.445846 3.925617 1.092714 5.628009 6.818610 3.444444 2.179761 8.035572 6.202170 6.416886 6.500417 5.765159 5.955469 3.692939 4.258300 8.252743 8.668943 8.138890 7.925938 4.123218 4.578606 6.049035 5.371305 0.000000 11.892631 6.344700 2.624523 4.115063 4.622134 9.259439 10.392933 9.935956 8.367485 11.324840 10.916915 6.978232 5.128457 5.038307 3.966038 4.616191 6.355215 2.156364 1.106294 6.022035 6.761804 2.190030 5.319333 11.063659 10.094018 9.274096 10.602669 8.894190 8.359615 10.880570 12.240475 11.589186 10.446049 7.145550 6.502334 2.526283 3.087720 7.203935 0.000000 10.400885 5.352950 2.618326 4.960964 3.345419 7.901981 9.121324 8.460081 7.167680 9.941604 9.351380 5.700941 4.178258 4.577403 3.929876 5.007253 5.994280 2.150218 1.105337 6.318615 6.728772 2.191001 6.349036 9.846343 8.939791 7.742577 9.194075 7.755448 7.317891 9.469003 10.911584 9.979472 8.832297 5.725131 5.176541 3.089863 2.497001 6.651815 1.780162 0.000000 12.529863 6.091901 4.632407 2.771718 6.231483 9.731463 10.629484 10.283852 8.281245 12.073135 11.775552 7.561110 5.419557 3.929354 3.462007 2.183254 3.433699 5.310651 6.684421 1.094272 2.173974 7.690278 2.564598 10.637606 10.440360 9.832393 10.261158 7.993098 8.179280 12.247643 12.804576 12.319315 11.948833 7.855333 7.992898 4.891429 5.564786 4.342820 6.701459 7.187616 0.000000 10.719376 4.838597 5.321915 4.657854 5.776399 8.080086 8.857220 8.549287 6.625523 10.341164 10.082810 6.258379 4.692080 3.442961 3.934898 3.437039 2.171142 6.249581 7.637955 2.173974 1.094909 8.778727 4.944638 8.677115 8.774794 8.237608 8.332881 6.099797 6.567379 10.694452 11.002487 10.581783 10.440353 6.575784 6.946083 6.228195 6.200382 2.517225 7.847189 7.816569 2.492673 0.000000 12.580816 7.807938 4.611612 6.099069 5.647843 10.253984 11.512990 10.673845 9.613746 12.215738 11.443836 8.114832 6.556908 6.786302 5.885602 6.608276 8.147949 3.502873 2.194339 7.988101 8.665694 1.104623 7.225817 12.272259 11.372133 9.861893 11.436234 10.179763 9.825892 11.665332 13.210458 11.970536 10.833724 7.984288 7.592489 3.837797 3.830772 8.902500 2.536510 2.535689 8.667851 9.747555 0.000000 11.890574 7.030804 4.164140 5.648440 4.753102 9.578312 10.941811 9.806983 8.899556 11.689816 10.654125 7.367996 5.716851 5.954513 5.193335 5.946867 7.240928 2.811700 2.201776 7.216712 7.783053 1.106280 6.827553 11.608490 10.947341 8.899391 10.475577 9.321840 9.269432 11.256613 12.731622 11.068928 10.148221 7.055730 7.050693 3.192445 2.644155 7.946767 3.115363 2.555081 7.932071 8.825021 1.785086 0.000000 13.221916 7.817650 4.170490 4.921502 5.729917 10.731843 12.028239 11.112123 9.897268 12.892859 12.058600 8.401292 6.449233 6.319771 5.223546 5.622909 7.546355 2.819468 2.204265 6.960188 7.814516 1.106569 5.880372 12.663364 11.913842 10.266760 11.738176 10.294580 10.117208 12.473352 13.893367 12.546899 11.586925 8.256749 8.080002 2.651657 3.213189 8.418855 2.555256 3.117542 7.495208 8.855042 1.785952 1.788262 0.000000 14.635139 8.055879 4.608498 2.047052 7.256956 11.761135 12.780119 12.403394 10.433341 14.087765 13.754239 9.356575 6.959804 5.731194 4.438806 3.325494 6.109379 4.640046 5.509081 3.953046 5.361606 6.132969 1.099680 13.057843 12.479780 11.813999 12.657827 10.467512 10.308467 13.995818 14.902375 14.358234 13.653371 9.608859 9.410745 3.722748 5.373009 7.195117 5.154470 6.416873 3.658453 6.040973 6.939356 6.728548 5.534270 0.000000 14.113716 7.547426 4.784656 2.135102 6.978952 11.286932 12.323372 11.794569 9.908128 13.684119 13.218468 8.922100 6.532312 5.166897 4.134014 2.790416 5.210913 4.892148 6.124644 2.878953 4.241866 6.780170 1.107532 12.471376 12.134290 11.196923 11.908240 9.758998 9.876793 13.721668 14.498435 13.737948 13.246999 9.091838 9.185535 4.047828 5.311113 6.243070 6.053552 6.931934 2.352567 4.756348 7.742285 7.125727 6.273367 1.804828 0.000000 13.937244 7.358268 4.666433 2.132126 7.092912 11.048146 11.935435 11.765762 9.639797 13.330979 13.183543 8.769651 6.497368 5.107295 4.076306 2.759368 5.146255 5.202372 6.247613 2.857755 4.193755 7.184023 1.107141 12.102028 11.592738 11.299587 11.914306 9.580213 9.409282 13.343560 14.065656 13.824191 13.194818 9.152870 8.930965 4.538614 5.859609 6.172537 5.915456 6.954857 2.370474 4.713276 8.023253 7.720054 6.796788 1.804789 1.810675 0.000000 0.4661672 0.0850052 0.0745430 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 17766 NPrTT= 89811 LenC2= 13676 LenP2D= 41405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.30D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1091.79093525047 -1091.92775502549 -0.136819775020 -1092.04108438706 -0.113329361572 -1091.17809295161 0.862991435450 -1092.11869176173 -0.940598810115 -1092.19328595392 -0.074594192197 -1092.19987729876 -0.006591344836 -1092.20057320257 -0.000695903808 -1092.20064867572 -0.000075473157 -1092.20065935212 -0.000010676396 -1092.20064610011 0.000013252005 -1092.20064600343 0.000000096685 -1092.20064641964 -0.000000416209 -1092.20064655365 -0.000000134015 -1092.20064659042 -0.000000036761 -1092.20064659147 -0.000000001056 -1092.20064659155 -0.000000000076 -1092.20064659155 -0.000000000004 -1092.20064659 18 1.088727759072e+03 -6.424324321720e+03 2.307146417963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29977313e-01 9.77461288e-01 -1.21894642e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025983774 -0.006031926 -0.018851780 -0.002672397 0.021670855 -0.019214648 -0.011965483 -0.008238027 0.028708420 -0.005948988 -0.034735480 0.007273882 0.016649136 -0.037011128 0.031351035 -0.005285314 0.001818612 0.006888525 0.005282764 0.000090923 0.009844945 0.004716674 -0.007848885 0.009268688 -0.009300484 0.009027170 0.008385565 0.000157479 0.015099119 0.001912814 -0.009052721 -0.011620110 -0.002539782 0.023523228 -0.011892867 0.007183299 -0.036837933 0.020494320 -0.014555555 0.016165367 0.004831390 -0.002152030 0.002752730 -0.006298773 0.002070997 -0.010861226 0.023186641 -0.007814023 0.004044828 0.019912850 -0.003892298 -0.000290492 -0.016972954 -0.010074018 -0.000432829 0.002710814 0.007125330 0.005972282 0.020451996 -0.004269937 0.005037620 0.005143253 0.000309227 0.000229068 -0.003580400 -0.002671567 -0.019987098 -0.004422115 -0.002616530 0.002922647 0.004378269 -0.012937693 -0.003620559 0.004725800 0.003730391 -0.006607929 -0.002536492 0.002466593 0.000325293 0.000353483 -0.013812352 -0.003440643 -0.003009489 -0.012499134 0.003286678 0.005055383 0.002739370 -0.003644083 0.000072076 0.010627321 0.005279144 0.001877132 -0.003663375 0.003319805 -0.003347549 -0.004649969 -0.004011469 -0.001237091 0.010338966 0.001305799 -0.008057694 0.001852682 0.003592176 -0.002417640 0.004980247 -0.005877547 0.000740510 -0.008427038 0.009418430 0.000609491 -0.005086413 0.006090613 -0.002301349 0.000782741 -0.006354915 0.001665240 0.001986716 0.004651585 0.002176368 0.004378218 -0.007261469 -0.002205834 -0.000842845 -0.000022205 0.005726774 -0.001554950 -0.000243681 -0.006503113 0.001278786 0.006650165 -0.000695971 -0.003969247 -0.004290555 -0.000782212 -0.006529966 -0.001107529 -0.006364872 0.001729559 0.001558083 0.007261656 -0.005997113 0.000202181 0.009031844 0.001407944 0.037011128 0.010401583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.23161949264 -1092.23173589933 -0.000116406690 -1092.23173385997 0.000002039362 -1092.23180704198 -0.000073182008 -1092.23180597155 0.000001070426 -1092.23180753634 -0.000001564791 -1092.23180762289 -0.000000086552 -1092.23180765355 -0.000000030658 -1092.23180765401 -0.000000000456 -1092.23180765409 -0.000000000079 -1092.23180765410 -0.000000000015 -1092.23180765 11 1.086992468943e+03 -6.333603499959e+03 2.263184581916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 4160749568 MDV= 3386654333 LenX= 3386654333 LenY= 3386575492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.26794 0.51121 0.26329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246975 -0.283662 -0.274454 -0.265659 -0.235871 -0.098864 -0.349620 -0.338593 -0.355054 -0.314701 -0.319067 -0.266872 0.179618 0.148799 0.110152 0.220612 -0.346005 -0.224066 -0.388434 -0.344447 -0.235111 -0.682862 -0.534922 0.191960 0.213966 0.206823 0.194634 0.195117 0.221972 0.194656 0.214405 0.215069 0.195279 0.227634 0.242153 0.215297 0.208306 0.262998 0.210156 0.230545 0.243141 0.228260 0.222120 0.212611 0.206265 0.246828 0.220366 0.225499 0.00000 -1.37271735e+00 9.65382045e-01 -4.68638835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4891 2.4538 -1.1912 4.4287 -125.1126 -129.9040 -134.8790 -5.9437 8.3310 -0.5650 4.8526 0.0613 -4.9138 -5.9437 8.3310 -0.5650 -483.2964 39.2358 85.9425 -37.4897 53.4779 34.3118 16.9439 12.5813 20.3574 24.2670 -15874.3177 -2773.3271 -611.5887 -857.8976 182.2873 -529.8906 91.1754 -222.6254 173.9556 -2767.1045 -2445.7524 -554.2036 131.6712 -40.7223 -171.2563 0 -1092.2318077 6.027E-9 2.62E-5 3.6077751,0.0455429,-3.653318,-4.4189963,6.1939267,-0.4200875 C01 [X(C17H25N1O5)] -1.3727174 0.965382 -0.4686388 @ -0.000007326 0.000002064 0.000005192 0.000098517 0.000061912 0.000010805 0.000006665 0.000043452 0.000071269 0.000009396 0.000009867 -0.000045027 -0.000003816 0.000089274 0.000011142 -0.000014132 0.000031780 -0.000044339 -0.000006984 -0.000017401 -0.000000365 -0.000011709 -0.000001961 0.000030518 0.000050477 -0.000029090 0.000016565 0.000000253 0.000007090 -0.000008662 0.000014805 0.000005875 0.000005992 -0.000064660 0.000004000 -0.000019072 -0.000062774 -0.000170577 -0.000006776 -0.000025395 0.000042355 -0.000016569 0.000034723 0.000009825 -0.000018024 -0.000018822 -0.000014431 0.000040806 0.000021642 -0.000033062 -0.000000177 -0.000016607 -0.000083384 -0.000058516 -0.000003466 0.000012282 -0.000008782 -0.000000273 -0.000000464 -0.000009360 -0.000013755 0.000001259 0.000003007 0.000008217 -0.000002018 -0.000001149 0.000008442 -0.000000810 0.000021058 0.000006637 0.000005156 0.000004053 0.000004005 0.000002472 0.000003930 -0.000009917 0.000001262 0.000003154 -0.000005616 0.000007180 0.000003759 -0.000000189 0.000001486 0.000000530 -0.000017659 0.000010093 0.000000670 0.000001347 -0.000001497 0.000005694 -0.000002605 0.000000322 0.000001158 -0.000003441 -0.000000831 -0.000001696 -0.000000234 0.000000153 -0.000001218 0.000009886 0.000001580 -0.000004922 0.000013852 -0.000002506 0.000002562 0.000003828 0.000007665 0.000005583 0.000000644 0.000004188 -0.000000977 -0.000000628 0.000004559 -0.000002254 0.000002818 -0.000004680 0.000003844 0.000002200 -0.000001112 -0.000001680 0.000002158 0.000002193 -0.000000120 0.000000520 -0.000000394 -0.000000072 -0.000003392 0.000001939 0.000003731 0.000000417 -0.000002739 0.000003282 0.000000319 0.000001056 -0.000003917 -0.000004639 0.000001649 0.000001440 -0.000004419 -0.000006666 -0.000000959 0.000000690 -0.000000364 -0.000005108 298.1855999999998 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032168 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6283.inp" -scrdir="/scratch/" chk=000032168-Freq.chk nprocshared=8 mem=31GB #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 000032168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000061 0.064209 0.024956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.008002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.1946576172 280 652 280 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.605673 0.000000 10.366209 4.132321 0.000000 12.598123 6.025687 2.747889 0.000000 7.783849 2.327794 2.860153 5.262574 0.000000 2.906394 3.742943 7.558290 9.733192 5.138317 0.000000 2.482898 4.849987 8.697713 10.786044 6.474283 1.486421 0.000000 2.483959 4.436733 8.216839 10.357208 5.548860 1.487057 2.437855 0.000000 4.316828 2.411512 6.422112 8.416307 4.222842 1.481625 2.474740 2.479095 0.000000 1.472702 6.149203 9.842964 12.082224 7.483144 2.474439 1.537434 2.868036 3.817001 0.000000 1.472399 5.835435 9.429889 11.708852 6.713109 2.476753 2.868645 1.537565 3.821313 2.405184 0.000000 5.290749 1.488649 5.122410 7.318278 2.726309 2.479955 3.774313 3.166863 1.533525 4.895410 4.453102 0.000000 7.720179 1.405623 2.873150 4.914465 1.254037 4.912639 6.126357 5.466006 3.720048 7.326698 6.794499 2.448199 0.000000 8.970889 2.390176 2.436910 3.702494 2.460077 6.128687 7.220611 6.708092 4.785598 8.536026 8.115255 3.763051 1.493571 0.000000 10.210245 3.663868 1.394818 2.393571 3.020211 7.357226 8.458309 7.969910 6.066720 9.730066 9.317085 4.928916 2.523486 1.421545 0.000000 11.423932 4.823852 2.456740 1.402080 4.411256 8.564341 9.598577 9.166061 7.200833 10.938504 10.568475 6.193998 3.828614 2.459993 1.431563 0.000000 9.102226 2.791541 3.731115 4.232365 3.651103 6.330623 7.285294 6.856139 4.892077 8.703665 8.353989 4.245451 2.524558 1.422452 2.464466 2.832996 0.000000 11.089646 5.149678 1.491021 3.087142 3.333316 8.405718 9.660794 8.881988 7.386851 10.701087 10.016859 5.962370 3.768616 3.504394 2.466785 3.209397 4.763985 0.000000 11.330096 5.891248 2.420224 4.244962 3.916905 8.755932 9.983917 9.294597 7.907578 10.882219 10.266338 6.445379 4.602521 4.666281 3.728590 4.548134 6.026171 1.528910 0.000000 11.518338 5.028517 3.739478 2.491358 5.156455 8.702862 9.643780 9.263270 7.266645 11.064564 10.740665 6.489636 4.325807 2.835156 2.466342 1.413108 2.448128 4.539235 5.925447 0.000000 10.428885 4.183508 4.227975 3.763195 4.845835 7.683059 8.566278 8.200821 6.227504 10.018414 9.713150 5.646794 3.812019 2.449259 2.840020 2.448710 1.404808 5.173488 6.546751 1.415363 0.000000 12.271835 7.148124 3.817217 5.190893 4.981878 9.846400 11.142987 10.229768 9.099017 11.942740 11.111623 7.588944 5.826535 5.930645 4.993242 5.664176 7.248607 2.542328 1.544576 7.018609 7.709464 0.000000 13.862959 7.258683 4.207440 1.465282 6.674959 10.991002 11.988536 11.615506 9.622948 13.336720 13.009362 8.619110 6.238264 4.909051 3.735594 2.450662 5.129333 4.460831 5.550925 2.881196 4.295175 6.339129 0.000000 2.765611 5.159234 9.181105 11.076666 7.002443 2.166250 1.119262 2.747141 2.803861 2.174943 3.306108 4.279828 6.511335 7.466639 8.780233 9.819152 7.317603 10.184721 10.645724 9.703356 8.523132 11.827362 12.202996 0.000000 3.430928 4.825045 8.468209 10.533840 6.513947 2.121592 1.106330 3.394305 2.681567 2.171418 3.857782 3.906421 6.096318 7.113495 8.275893 9.392438 7.215903 9.533782 9.797058 9.470174 8.455637 11.039092 11.715749 1.801616 0.000000 3.428122 4.090634 7.602545 9.770955 4.823088 2.130714 3.399248 1.105550 2.699995 3.857500 2.166605 2.833798 4.900862 6.194668 7.399928 8.622473 6.456586 8.126876 8.552412 8.797842 7.812490 9.392820 11.056490 3.764836 4.231192 0.000000 2.771719 4.738909 8.690930 10.625036 6.096652 2.159446 2.740626 1.119733 2.796784 3.306724 2.179769 3.713137 5.847100 6.932306 8.272982 9.361581 6.853953 9.397021 9.956567 9.292235 8.122982 10.913662 11.805035 2.574266 3.753902 1.798888 0.000000 4.622837 2.606122 6.736324 8.465083 4.594976 2.171293 2.964576 2.667563 1.117410 4.340758 4.146483 2.178165 3.931661 4.784008 6.164303 7.163910 4.592241 7.692270 8.396775 7.031111 5.854957 9.568517 9.582939 2.871604 3.332887 2.873956 2.532041 0.000000 4.809003 2.633132 6.434414 8.344660 4.626002 2.112231 2.543091 3.397408 1.105088 3.995971 4.581342 2.153367 3.973900 4.865881 6.081635 7.153183 4.930887 7.557974 8.039486 7.197251 6.188147 9.341520 9.504484 2.867146 2.288209 3.756932 3.675503 1.787142 0.000000 2.123011 6.234262 9.626842 12.006213 7.305074 2.745404 2.176918 3.277728 4.093915 1.111413 2.678130 4.901881 7.290626 8.578687 9.671740 10.945991 8.920155 10.431988 10.461460 11.210187 10.267456 11.482801 13.312365 3.095675 2.481489 4.072100 3.992499 4.834817 4.235888 0.000000 2.062641 7.014301 10.742145 12.917803 8.480014 3.439875 2.192024 3.851964 4.652482 1.102573 3.333022 5.849393 8.247874 9.389223 10.594278 11.759481 9.474884 11.664887 11.847911 11.824649 10.744627 12.948983 14.135288 2.480382 2.556562 4.891226 4.095322 5.089528 4.664497 1.810649 0.000000 2.061973 6.538126 10.087622 12.314331 7.294059 3.441311 3.850349 2.191807 4.656631 3.332765 1.102512 5.208663 7.426597 8.726138 9.937692 11.164133 8.918118 10.574131 10.867140 11.300276 10.251696 11.615075 13.601921 4.091109 4.890148 2.548678 2.486118 4.801897 5.506805 3.665769 4.113025 0.000000 2.123238 5.919141 9.194971 11.622611 6.493884 2.750428 3.282822 2.175764 4.100795 2.680262 1.111239 4.450542 6.743190 8.151096 9.247251 10.568593 8.572400 9.711578 9.803670 10.884338 9.964092 10.593507 12.977929 3.995526 4.076519 2.476339 3.098328 4.658804 4.808875 2.470933 3.666721 1.810598 0.000000 5.272174 2.120932 5.360311 7.565910 2.628045 2.789218 4.242558 2.936422 2.213930 5.173681 4.188034 1.104895 2.683208 4.057253 5.189652 6.464540 4.570991 5.955214 6.462347 6.784950 5.962078 7.432906 8.885438 4.712694 4.608229 2.245697 3.498229 2.583166 3.101650 5.186339 6.201821 4.761325 4.176586 0.000000 5.466294 2.127388 4.981595 7.408421 2.733607 2.764960 3.955938 3.647158 2.190083 4.908041 4.669906 1.103352 2.745939 4.125656 5.073237 6.421539 4.860143 5.806445 6.035718 6.909181 6.232825 7.194329 8.769009 4.686994 3.904610 3.356881 4.406293 3.105163 2.490798 4.673092 5.865657 5.522547 4.418323 1.789903 0.000000 12.084972 5.958466 2.127502 2.463326 4.307930 9.368635 10.608403 9.830990 8.278792 11.701446 11.014602 6.900368 4.584646 4.010325 2.764611 2.985307 5.083182 1.106989 2.195736 4.309568 5.197218 2.825469 3.664638 11.075716 10.471520 9.072593 10.280797 8.498678 8.422376 11.471073 12.652277 11.548945 10.752362 6.897104 6.818027 0.000000 10.579778 4.860546 2.115568 3.738550 2.857521 7.991179 9.328326 8.298607 7.029645 10.327833 9.424505 5.568819 3.462081 3.404461 2.717180 3.581665 4.621680 1.107568 2.186222 4.735378 5.164209 2.826256 5.079848 9.825087 9.326663 7.462097 8.786585 7.268727 7.356702 10.099134 11.331492 9.893142 9.149325 5.374456 5.527402 1.815882 0.000000 8.280444 2.455688 4.601073 5.324366 3.891526 5.602093 6.491885 6.072518 4.164147 7.931867 7.597958 3.787646 2.717636 2.172245 3.445846 3.925618 1.092714 5.628009 6.818610 3.444444 2.179761 8.035573 6.202170 6.416886 6.500417 5.765159 5.955469 3.692939 4.258300 8.252742 8.668943 8.138890 7.925938 4.123219 4.578606 6.049036 5.371305 0.000000 11.892631 6.344700 2.624523 4.115063 4.622134 9.259439 10.392933 9.935956 8.367485 11.324840 10.916915 6.978232 5.128457 5.038308 3.966037 4.616190 6.355215 2.156363 1.106293 6.022035 6.761804 2.190030 5.319333 11.063659 10.094018 9.274096 10.602670 8.894190 8.359615 10.880570 12.240474 11.589186 10.446049 7.145550 6.502334 2.526282 3.087719 7.203935 0.000000 10.400884 5.352949 2.618326 4.960964 3.345418 7.901980 9.121323 8.460080 7.167679 9.941603 9.351380 5.700941 4.178257 4.577403 3.929876 5.007253 5.994279 2.150218 1.105337 6.318615 6.728772 2.191002 6.349036 9.846342 8.939790 7.742576 9.194075 7.755447 7.317890 9.469002 10.911584 9.979471 8.832296 5.725130 5.176540 3.089863 2.497001 6.651815 1.780162 0.000000 12.529863 6.091901 4.632407 2.771718 6.231483 9.731463 10.629483 10.283851 8.281245 12.073135 11.775551 7.561110 5.419557 3.929353 3.462007 2.183254 3.433699 5.310651 6.684421 1.094272 2.173974 7.690277 2.564598 10.637605 10.440359 9.832392 10.261158 7.993098 8.179280 12.247643 12.804575 12.319315 11.948832 7.855332 7.992898 4.891429 5.564786 4.342820 6.701458 7.187615 0.000000 10.719376 4.838597 5.321915 4.657855 5.776399 8.080085 8.857220 8.549286 6.625523 10.341164 10.082809 6.258379 4.692080 3.442960 3.934899 3.437040 2.171142 6.249582 7.637956 2.173974 1.094909 8.778728 4.944639 8.677114 8.774793 8.237608 8.332882 6.099797 6.567379 10.694451 11.002487 10.581783 10.440353 6.575784 6.946083 6.228195 6.200382 2.517225 7.847189 7.816569 2.492673 0.000000 12.580816 7.807938 4.611612 6.099069 5.647843 10.253984 11.512990 10.673845 9.613746 12.215738 11.443837 8.114832 6.556908 6.786302 5.885602 6.608275 8.147948 3.502874 2.194339 7.988102 8.665694 1.104623 7.225817 12.272259 11.372133 9.861893 11.436235 10.179763 9.825892 11.665332 13.210458 11.970536 10.833724 7.984288 7.592489 3.837797 3.830772 8.902501 2.536509 2.535690 8.667851 9.747556 0.000000 11.890574 7.030804 4.164140 5.648440 4.753102 9.578311 10.941811 9.806982 8.899555 11.689816 10.654125 7.367996 5.716851 5.954513 5.193334 5.946867 7.240927 2.811699 2.201777 7.216712 7.783052 1.106280 6.827553 11.608490 10.947341 8.899390 10.475577 9.321840 9.269432 11.256613 12.731622 11.068928 10.148221 7.055729 7.050692 3.192445 2.644154 7.946767 3.115363 2.555081 7.932070 8.825021 1.785087 0.000000 13.221916 7.817650 4.170490 4.921503 5.729917 10.731842 12.028239 11.112123 9.897268 12.892859 12.058600 8.401292 6.449233 6.319771 5.223546 5.622909 7.546355 2.819468 2.204265 6.960189 7.814517 1.106569 5.880373 12.663364 11.913842 10.266760 11.738176 10.294580 10.117208 12.473352 13.893367 12.546899 11.586925 8.256749 8.080002 2.651658 3.213189 8.418856 2.555256 3.117543 7.495208 8.855043 1.785952 1.788262 0.000000 14.635140 8.055880 4.608499 2.047052 7.256956 11.761135 12.780120 12.403395 10.433342 14.087765 13.754239 9.356576 6.959804 5.731195 4.438806 3.325494 6.109380 4.640047 5.509081 3.953048 5.361607 6.132969 1.099681 13.057843 12.479780 11.813999 12.657828 10.467512 10.308468 13.995818 14.902375 14.358234 13.653371 9.608859 9.410745 3.722749 5.373009 7.195117 5.154470 6.416873 3.658454 6.040974 6.939356 6.728548 5.534270 0.000000 14.113716 7.547426 4.784656 2.135102 6.978951 11.286932 12.323371 11.794569 9.908127 13.684118 13.218467 8.922100 6.532312 5.166897 4.134014 2.790415 5.210912 4.892148 6.124644 2.878953 4.241866 6.780169 1.107532 12.471376 12.134289 11.196922 11.908240 9.758998 9.876792 13.721668 14.498434 13.737947 13.246998 9.091837 9.185535 4.047828 5.311112 6.243070 6.053551 6.931934 2.352567 4.756348 7.742284 7.125726 6.273367 1.804828 0.000000 13.937243 7.358267 4.666433 2.132125 7.092911 11.048145 11.935434 11.765761 9.639797 13.330979 13.183542 8.769651 6.497367 5.107294 4.076306 2.759367 5.146254 5.202372 6.247613 2.857755 4.193755 7.184022 1.107140 12.102028 11.592737 11.299586 11.914306 9.580213 9.409281 13.343559 14.065656 13.824191 13.194817 9.152869 8.930964 4.538613 5.859608 6.172537 5.915455 6.954856 2.370474 4.713276 8.023253 7.720053 6.796788 1.804789 1.810675 0.000000 C17H25NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:22,23,19,21,17,20,7,8,9,18,10,11,12,14,16,15,13,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:4.3,5.3,6.3,14.3,15.3,16.3,17.3,19.1/rA:48OOOOO1NCCCCCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s9;s2s5;s13;s3s14;s4s15;s14;s3;s18;s16;s17s20;s19;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s18;s17;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4661672 0.0850052 0.0745431 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= 17766 NPrTT= 89811 LenC2= 13676 LenP2D= 41405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.30D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1091.84991500508 -1091.97199877619 -0.122083771116 -1092.04775928452 -0.075760508322 -1091.33677102862 0.710988255899 -1092.16779970891 -0.831028680298 -1092.21150360619 -0.043703897274 -1092.23078968993 -0.019286083741 -1092.23171503863 -0.000925348701 -1092.23177045465 -0.000055416016 -1092.23178710823 -0.000016653587 -1092.23174315213 0.000043956102 -1092.23174308232 0.000000069809 -1092.23174340107 -0.000000318751 -1092.23174351045 -0.000000109376 -1092.23174355425 -0.000000043800 -1092.23174355507 -0.000000000821 -1092.23174355514 -0.000000000072 -1092.23174355518 -0.000000000034 -1092.23174356 18 1.086992719085e+03 -6.333604158838e+03 2.263185038581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189584. IVT= 258234 IEndB= 258234 NGot= 4160749568 MDV= 3386653865 LenX= 3386653865 LenY= 3386575024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945530. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.76D+02 8.37D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.92D+02 3.69D+00. 144 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 7.60D-01 6.59D-02. 144 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.13D-04 1.07D-03. 82 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.14D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.57D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 6.47D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.205 -4.100 222.791 3.174 3.956 145.027 416.307 6.712 409.826 13.803 16.778 243.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3134.300S Mon May 1 01:12:12 2017 -18.80129 -18.79936 -18.76619 -18.75745 -18.75292 -13.99856 -10.02414 -9.97202 -9.96680 -9.95859 -9.94905 -9.93875 -9.93841 -9.93073 -9.92711 -9.92571 -9.92403 -9.92390 -9.91770 -9.91335 -9.90984 -9.88179 -9.87888 -0.99986 -0.97975 -0.94383 -0.93105 -0.92128 -0.84351 -0.78357 -0.71306 -0.70666 -0.69922 -0.68988 -0.68007 -0.64112 -0.62854 -0.60573 -0.58755 -0.58108 -0.55011 -0.54060 -0.51741 -0.51228 -0.50385 -0.48639 -0.45755 -0.44880 -0.44386 -0.43897 -0.42890 -0.42145 -0.42043 -0.41575 -0.41337 -0.41249 -0.41001 -0.39369 -0.38821 -0.38126 -0.37925 -0.36681 -0.35929 -0.35220 -0.35067 -0.34811 -0.34295 -0.33950 -0.33384 -0.32307 -0.31496 -0.31262 -0.30707 -0.30464 -0.29626 -0.29401 -0.28261 -0.27876 -0.27338 -0.25635 -0.25035 -0.23516 -0.21831 -0.20871 -0.20250 -0.19359 -0.17324 -0.07593 -0.03515 0.00064 0.02699 0.04067 0.06395 0.06547 0.08180 0.08418 0.08992 0.09336 0.10124 0.10369 0.10777 0.11659 0.12564 0.12852 0.13073 0.13363 0.13550 0.13822 0.14565 0.14695 0.15125 0.15716 0.15923 0.16140 0.16409 0.16760 0.17212 0.17814 0.18359 0.18561 0.18624 0.19207 0.19757 0.19932 0.20062 0.20417 0.20696 0.21455 0.21875 0.22133 0.22467 0.22873 0.23546 0.24109 0.24588 0.25317 0.25425 0.26008 0.26981 0.27541 0.27829 0.28267 0.28890 0.29669 0.29893 0.30059 0.31046 0.31513 0.32151 0.32452 0.32882 0.33142 0.34020 0.34179 0.34404 0.35419 0.35942 0.36328 0.36846 0.37593 0.37881 0.38302 0.38589 0.39225 0.39669 0.40106 0.40536 0.41406 0.42091 0.42368 0.43495 0.44491 0.44963 0.46048 0.46852 0.47423 0.48308 0.48472 0.49455 0.50182 0.51538 0.52787 0.53280 0.53837 0.58104 0.59752 0.61246 0.63187 0.63466 0.65519 0.66681 0.68922 0.71183 0.72113 0.73915 0.76564 0.77689 0.79147 0.80269 0.82741 0.82998 0.84243 0.84827 0.86977 0.87932 0.88877 0.89958 0.90555 0.90954 0.91397 0.92280 0.93218 0.95233 0.96559 0.97385 0.98160 0.99093 0.99514 1.00340 1.01720 1.03480 1.04305 1.04623 1.05159 1.06307 1.06415 1.07348 1.08819 1.09480 1.09898 1.11360 1.12023 1.12660 1.13229 1.13560 1.14508 1.14738 1.16270 1.18762 1.20035 1.20685 1.21454 1.22828 1.23299 1.24114 1.28721 1.31997 1.36451 1.40219 1.44694 1.47865 1.52777 1.68365 1.70737 1.74972 1.78499 1.80055 22.27489 22.45923 22.50391 22.50954 22.52024 22.52455 22.54971 22.56295 22.59329 22.60256 22.61132 22.63621 22.64897 22.66060 22.66438 22.70260 22.77930 31.52641 41.51589 41.52398 41.55099 41.55785 41.58946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.247000 -0.283595 -0.274478 -0.265650 -0.235813 -0.098794 -0.349662 -0.338541 -0.355140 -0.314651 -0.319105 -0.266850 0.179464 0.148726 0.110207 0.220559 -0.345974 -0.224146 -0.388387 -0.344394 -0.235079 -0.682842 -0.534964 0.191968 0.213980 0.206836 0.194593 0.195140 0.221993 0.194639 0.214398 0.215083 0.195284 0.227626 0.242162 0.215304 0.208343 0.262993 0.210153 0.230515 0.243141 0.228259 0.222111 0.212603 0.206264 0.246827 0.220384 0.225512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.247000 -0.283595 -0.274478 -0.265650 -0.235813 -0.098794 0.056285 0.062888 0.061993 0.094386 0.091262 0.202938 0.179464 0.148726 0.110207 0.220559 -0.082981 0.199501 0.052281 -0.101253 -0.006820 -0.041865 0.157759 0.00000 1.29775874e+00 -1.13302725e+00 -2.60583958e-01 2.82205212e+02 -4.09963475e+00 2.22791400e+02 3.17440644e+00 3.95618964e+00 1.45027455e+02 -6.0239 -3.8289 -0.0007 0.0003 0.0009 3.8848 13.4985 15.7671 18.1022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0863 15.6293 17.9534 33.0060 45.6581 49.7056 52.8237 75.5821 85.3415 106.8382 106.9925 123.2156 149.6568 169.0657 172.5342 198.2936 215.4137 225.5911 238.5104 246.4946 266.6412 275.6841 289.6106 316.0098 325.4147 335.7054 374.1191 385.1012 412.6111 426.6542 467.7977 477.1752 507.4850 526.5626 564.6439 587.8213 607.4387 632.3787 703.2421 735.8963 748.8561 761.4339 765.5662 791.8985 795.2279 806.2795 814.8204 840.0532 851.3064 885.9960 887.6653 892.8800 897.0990 935.5719 951.7625 965.9743 1000.1211 1009.5195 1028.1239 1050.7292 1051.5519 1060.8066 1080.9193 1081.5998 1093.7486 1110.6897 1111.4713 1112.3328 1134.3811 1136.1091 1138.5789 1150.4463 1153.4375 1189.1500 1189.8654 1201.8327 1206.0208 1225.7920 1239.8847 1249.2452 1253.9157 1268.8532 1280.9466 1286.8277 1293.8973 1306.2397 1315.8441 1332.5653 1346.8101 1365.6593 1369.1448 1371.0831 1376.5088 1390.4539 1396.8990 1430.7333 1443.1294 1447.3658 1450.1484 1451.4483 1454.0737 1458.9820 1468.1739 1470.5020 1472.5603 1475.4544 1478.2502 1478.6050 1482.8292 1488.8919 1577.6964 1594.3735 1624.0686 2862.4623 2869.6289 2890.2801 2956.3043 2960.2401 2961.6196 2975.4433 2981.3293 3004.5551 3017.1646 3029.4806 3037.6348 3038.7259 3043.1864 3050.5759 3056.2671 3079.1266 3081.6136 3083.4583 3084.9430 3090.6562 3127.4814 3141.2850 3163.2176 3181.8374 2.8942 5.4069 3.4561 4.0327 3.3133 3.1070 2.9447 3.6193 4.1236 2.9993 3.5858 2.9516 4.3960 4.7086 3.8192 2.4504 1.1727 2.7762 1.9880 1.7950 3.9647 3.3699 3.3983 2.9046 4.5299 4.1630 3.8569 2.1961 2.9948 6.9785 2.7951 5.8087 5.0823 6.3777 3.8422 3.3175 2.5368 6.1702 7.4411 6.7305 1.8524 3.8062 1.0759 1.4562 2.1418 3.6851 4.9126 1.6446 5.8830 1.1757 1.4173 1.8816 2.3614 6.8368 5.2416 1.3343 2.8519 7.8957 2.1824 2.4362 2.8134 1.8437 2.2552 2.4705 3.4339 2.3055 3.4253 1.3185 1.5283 1.9373 2.4996 1.4029 1.8981 1.2858 1.0639 3.3040 1.3348 1.2973 1.9781 1.4587 2.7664 1.2673 1.1196 1.2504 1.2702 1.3602 1.3614 1.2559 1.3140 1.4519 1.7762 1.2775 4.1911 1.2152 1.4999 1.3782 1.0819 1.0802 2.3607 1.0985 2.1638 1.0974 1.0505 1.0820 1.0854 1.1284 1.0612 1.0547 1.0851 1.0848 6.1348 7.5358 11.5171 1.0704 1.0693 1.0695 1.0664 1.0664 1.0329 1.0368 1.0545 1.0600 1.0589 1.0899 1.0890 1.1038 1.0886 1.1040 1.1032 1.0988 1.0963 1.1044 1.0981 1.1074 1.0995 1.0866 1.0928 1.0969 0.0003 0.0008 0.0007 0.0026 0.0041 0.0045 0.0048 0.0122 0.0177 0.0202 0.0242 0.0264 0.0580 0.0793 0.0670 0.0568 0.0321 0.0832 0.0666 0.0643 0.1661 0.1509 0.1679 0.1709 0.2826 0.2764 0.3181 0.1919 0.3004 0.7485 0.3604 0.7793 0.7712 1.0419 0.7217 0.6754 0.5515 1.4538 2.1682 2.1475 0.6121 1.3002 0.3715 0.5380 0.7980 1.4115 1.9217 0.6838 2.5120 0.5438 0.6580 0.8838 1.1197 3.5258 2.7975 0.7335 1.6807 4.7410 1.3592 1.5847 1.8329 1.2224 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