Gaussian 09 GINC-KIMIK2066 CBGUSER 000050879 EM64L-G09RevD.01 16-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 292.20419999999984 0 1 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16375.inp" -scrdir="/scratch/" chk=000050879.chk nprocshared=4 mem=3GB #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 000050879 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 23 13 20 14 23 18 6 7 10 8 9 12 8 24 25 9 26 27 28 29 30 31 11 32 33 13 14 34 35 36 15 16 17 18 17 37 38 19 20 21 22 39 40 41 42 43 44 45 46 47 1.3681 1.3879 1.3628 1.426 1.2247 1.4679 1.4681 1.4616 1.468 1.4681 1.4616 1.5326 1.0951 1.099 1.5325 1.0986 1.0967 1.0968 1.0987 1.0987 1.0969 1.4957 1.0982 1.0967 1.3955 1.395 1.0956 1.096 1.0957 1.3898 1.395 1.3978 1.469 1.3953 1.0868 1.0863 1.4916 1.3489 1.5006 1.5016 1.0947 1.0927 1.0957 1.0962 1.0944 1.0928 1.0935 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 7 8 8 9 4 4 4 8 8 24 4 4 4 9 9 26 5 5 5 6 6 28 5 5 5 7 7 30 4 4 4 11 11 32 10 10 13 5 5 5 34 34 35 1 1 11 2 2 11 13 13 17 14 14 17 15 15 16 3 3 15 18 18 20 1 1 19 19 19 19 39 39 40 20 20 20 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 23 7 10 10 9 12 12 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 13 14 14 34 35 36 35 36 36 11 15 15 11 16 16 17 18 18 17 37 37 16 38 38 15 19 19 20 21 21 19 22 22 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.0956 117.0076 110.4147 110.8065 110.8014 110.4447 110.8048 110.8061 110.8354 112.2439 110.7154 106.5555 109.3591 106.9572 110.8561 110.9815 109.738 109.5666 108.2823 107.3124 110.8557 109.6765 110.9381 108.3392 109.5988 107.3315 110.8851 110.8718 109.7631 109.5813 108.3293 107.3089 112.2303 109.7868 109.1692 107.1953 111.796 106.4753 120.383 119.7441 119.873 110.5295 112.2424 110.5266 108.3432 106.6677 108.3355 117.2122 122.749 120.0388 120.818 119.1334 120.0486 120.3093 118.8094 120.8813 120.1189 120.3465 119.5346 119.6114 121.35 119.0385 120.9784 122.1881 116.8333 118.2135 115.5747 126.2022 124.2955 111.4443 124.2517 110.17 113.216 110.4908 108.1495 108.3459 106.2796 110.0712 110.0927 113.2115 108.0465 106.3686 108.865 108.2381 110.3074 111.0142 108.628 108.6123 109.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 23 23 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 32 32 33 33 10 10 14 14 10 10 13 13 1 1 11 11 2 2 11 11 13 13 18 18 13 13 17 17 14 14 37 37 3 3 15 15 18 18 21 21 18 18 18 20 20 20 1 1 1 19 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 20 20 14 14 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 15 19 22 11 16 45 46 47 8 24 25 8 24 25 9 26 27 9 26 27 11 32 33 11 32 33 6 28 29 6 28 29 7 30 31 7 30 31 34 35 36 34 35 36 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 13 14 13 14 13 14 1 15 1 15 2 16 2 16 17 18 17 18 17 37 17 37 16 38 16 38 3 19 3 19 15 38 15 38 20 21 20 21 1 22 1 22 39 40 41 39 40 41 42 43 44 42 43 44 -179.7423 0.3709 -0.0447 -179.0171 89.9972 -90.02 -176.4803 64.7985 -57.3649 -56.8127 -175.828 64.7292 -179.9601 61.0246 -58.4183 56.7644 -65.237 176.3251 179.9147 57.9134 -60.5245 -60.0027 -179.1099 64.5209 177.0735 57.9663 -58.403 -56.7011 -176.2928 65.3111 -179.8742 60.5341 -57.862 56.6579 -65.3067 176.3114 179.8302 57.8656 -60.5163 -177.4538 61.468 -59.5983 59.5821 -61.4962 177.4375 57.0313 177.4212 -65.7602 179.4217 -60.1884 56.6302 -65.3041 55.0859 171.9045 -56.931 65.7845 -177.4392 65.8935 -171.391 -54.6147 -177.3607 -54.6451 62.1312 -44.9994 135.0018 75.6174 -104.3814 -168.0566 11.9446 0.0722 179.9623 -179.929 -0.0389 0.0024 -179.9803 -179.9964 0.0209 179.9108 -0.1291 0.0271 179.9872 -179.974 -0.0351 0.0091 179.9479 0.0029 179.9929 -179.9564 0.0336 179.4657 -0.3923 -0.5744 179.5676 -0.0209 179.9889 -179.9603 0.0495 -179.1725 1.8783 0.6836 -178.2655 -0.485 178.3579 178.3403 -2.8168 -72.0424 166.7159 47.6431 109.1051 -12.1366 -131.2093 37.4064 -81.5963 156.2977 -141.5667 99.4307 -22.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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= 17391 NPrTT= 88126 LenC2= 15352 LenP2D= 48061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.98D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00071 0.00455 0.00594 0.00680 0.00878 0.00924 0.00963 0.01146 0.01195 0.01458 0.01492 0.01593 0.01763 0.01834 0.01859 0.02002 0.02098 0.02138 0.02161 0.02280 0.02302 0.02428 0.02593 0.02839 0.02875 0.04246 0.04410 0.04614 0.04855 0.05457 0.05711 0.06055 0.06134 0.06204 0.06739 0.07023 0.07086 0.07179 0.07394 0.07513 0.07549 0.07751 0.08894 0.08976 0.09035 0.09061 0.09117 0.09628 0.09983 0.10201 0.10790 0.12628 0.13834 0.14406 0.15395 0.15788 0.15943 0.15963 0.15990 0.16000 0.16003 0.16007 0.16036 0.16049 0.16116 0.16145 0.16176 0.16652 0.16744 0.16879 0.19269 0.20195 0.22230 0.22540 0.24513 0.24835 0.24885 0.25022 0.25123 0.25198 0.25261 0.25868 0.27890 0.28655 0.29231 0.30923 0.31536 0.32298 0.32466 0.33349 0.33568 0.33775 0.33804 0.33838 0.33845 0.33929 0.33954 0.34026 0.34051 0.34054 0.34086 0.34105 0.34136 0.34168 0.34180 0.34214 0.34256 0.34311 0.34406 0.34449 0.34461 0.34520 0.34597 0.34851 0.35196 0.35234 0.35640 0.36084 0.36238 0.36765 0.37735 0.37997 0.41588 0.43225 0.43756 0.45660 0.46343 0.46756 0.48427 0.49499 0.50429 0.55270 0.57722 0.89377 RFO step: Lambda=-1.05310211D-07. 1 2 3 0.00168307 0.00000238 0.00000000 0.00000120 0.00000015 0.00000015 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 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 2.65415 2.65761 2.64902 2.77102 2.41804 2.80410 2.80432 2.82006 2.80204 2.79966 2.78637 2.90364 2.08699 2.11408 2.90521 2.11701 2.09138 2.09109 2.11772 2.11826 2.09135 2.86981 2.08855 2.10604 2.67520 2.68478 2.08858 2.11744 2.08836 2.68277 2.69530 2.67738 2.79952 2.64658 2.06581 2.06877 2.79909 2.60718 2.86427 2.83832 2.08937 2.08930 2.08366 2.08866 2.08987 2.07766 2.07813 2.09139 2.09127 2.09213 2.06422 1.92692 1.97391 1.94346 1.92779 1.96303 1.96141 1.92231 1.89940 1.94451 1.90988 1.90427 1.88284 1.92495 1.94931 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-0.00075 -0.00002 0.00002 -0.00036 -0.00031 0.00071 0.00080 0.00064 0.00074 0.00001 -0.00016 -0.00009 -0.00026 -0.00049 -0.00039 -0.00036 -0.00039 -0.00029 -0.00026 -0.00214 -0.00248 -0.00240 -0.00200 -0.00234 -0.00225 2.65441 2.65740 2.64904 2.77087 2.41814 2.80399 2.80418 2.81978 2.80214 2.79974 2.78650 2.90358 2.08702 2.11411 2.90521 2.11706 2.09140 2.09109 2.11772 2.11825 2.09133 2.86987 2.08858 2.10607 2.67508 2.68480 2.08857 2.11740 2.08834 2.68274 2.69529 2.67737 2.79957 2.64658 2.06581 2.06877 2.79882 2.60729 2.86417 2.83842 2.08936 2.08930 2.08367 2.08861 2.08981 2.07779 2.07814 2.09140 2.09132 2.09210 2.06428 1.92717 1.97378 1.94375 1.92760 1.96298 1.96132 1.92244 1.89934 1.94453 1.90993 1.90416 1.88280 1.92502 1.94936 1.89596 1.89549 1.91014 1.88724 1.92843 1.89594 1.94505 1.90997 1.89799 1.88579 1.92713 1.94613 1.89730 1.89653 1.91058 1.88552 1.96340 1.86277 1.94885 1.89578 1.90300 1.88757 2.11298 2.13744 2.03272 1.91500 1.97834 1.91481 1.88437 1.88488 1.88388 2.02823 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0.01029 -3.13268 -3.13866 -0.00019 -0.00095 3.13752 0.00533 -3.14018 -3.13488 0.00279 3.13535 -0.00624 -0.00766 3.13393 -0.00978 3.13590 3.13491 -0.00260 3.13277 -0.00588 -0.00882 3.13571 0.00605 -3.13548 -3.13863 0.00303 -2.08555 2.07544 -0.00496 1.05905 -1.06314 3.13965 0.98548 -1.07886 3.09630 -2.15617 2.06268 -0.04535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.007778 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587410e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 23 23 13 20 14 23 18 6 7 10 8 9 12 8 24 25 9 26 27 28 29 30 31 11 32 33 13 14 34 35 36 15 16 17 18 17 37 38 19 20 21 22 39 40 41 42 43 44 45 46 47 1.4045 1.4063 1.4018 1.4664 1.2796 1.4839 1.484 1.4923 1.4828 1.4815 1.4745 1.5365 1.1044 1.1187 1.5374 1.1203 1.1067 1.1066 1.1206 1.1209 1.1067 1.5186 1.1052 1.1145 1.4157 1.4207 1.1052 1.1205 1.1051 1.4197 1.4263 1.4168 1.4814 1.4005 1.0932 1.0947 1.4812 1.3797 1.5157 1.502 1.1056 1.1056 1.1026 1.1053 1.1059 1.0994 1.0997 1.1067 1.1067 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 7 8 8 9 4 4 4 8 8 24 4 4 4 9 9 26 5 5 5 6 6 28 5 5 5 7 7 30 4 4 4 11 11 32 10 10 13 5 5 5 34 34 35 1 1 11 2 2 11 13 13 17 14 14 17 15 15 16 3 3 15 18 18 20 1 1 19 19 19 19 39 39 40 20 20 20 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 23 7 10 10 9 12 12 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 11 32 33 32 33 33 13 14 14 34 35 36 35 36 36 11 15 15 11 16 16 17 18 18 17 37 37 16 38 38 15 19 19 20 21 21 19 22 22 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.87 118.271 110.4042 113.0966 111.3521 110.4541 112.4732 112.3807 110.14 108.8276 111.4125 109.4279 109.1065 107.8787 110.2913 111.6874 108.6326 108.6065 109.4428 108.1342 110.4971 108.6302 111.447 109.4315 108.7377 108.047 110.42 111.5082 108.7059 108.6598 109.4686 108.0299 112.4987 106.7135 111.6588 108.6177 109.0422 108.1564 121.0572 122.4697 116.4707 109.7261 113.3534 109.7142 107.9638 107.9916 107.9338 116.2133 120.2611 123.5198 115.3187 123.0636 121.6173 117.8051 120.9584 121.2364 119.6185 120.7025 119.6787 120.9585 117.4139 121.6272 121.9609 122.2496 115.7895 120.0725 117.6392 122.2881 123.0285 109.766 127.2055 112.1137 112.1749 108.0391 107.9046 108.2527 108.2211 110.2509 110.5642 111.1348 107.1154 108.9847 108.6831 104.8639 111.3446 111.3196 109.6859 109.7496 109.7669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 23 23 14 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 32 32 33 33 10 10 14 14 10 10 13 13 1 1 11 11 2 2 11 11 13 13 18 18 13 13 17 17 14 14 37 37 3 3 15 15 18 18 21 21 18 18 18 20 20 20 1 1 1 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 20 20 14 14 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 11 15 19 22 11 16 45 46 47 8 24 25 8 24 25 9 26 27 9 26 27 11 32 33 11 32 33 6 28 29 6 28 29 7 30 31 7 30 31 34 35 36 34 35 36 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 13 14 13 14 13 14 1 15 1 15 2 16 2 16 17 18 17 18 17 37 17 37 16 38 16 38 3 19 3 19 15 38 15 38 20 21 20 21 1 22 1 22 39 40 41 39 40 41 42 43 44 42 43 179.1903 -1.6523 0.768 -179.2428 179.0283 -1.1957 -179.0498 62.4014 -60.4381 -57.927 -177.8845 63.2919 176.5549 56.5974 -62.2262 57.9 -62.9728 177.846 -175.6011 63.5261 -55.655 -67.9334 173.0435 55.0536 167.0598 48.0367 -69.9532 -57.6709 -177.7258 63.3477 175.8833 55.8283 -63.0981 57.5095 -63.3988 177.6107 -175.993 63.0987 -55.8918 -176.4903 62.7326 -57.9975 58.1069 -62.6702 176.5997 57.7786 177.3512 -64.8375 177.3722 -63.0552 54.7561 -64.8077 54.7649 172.5762 -57.6168 64.9748 -177.2584 65.0805 -172.328 -54.5612 -177.0727 -54.4812 63.2856 -78.4206 102.1661 39.4838 -139.9295 157.1378 -22.2756 -1.4729 179.4 177.9742 -1.1529 0.0879 -179.6916 -179.3507 0.8698 -178.5054 1.4364 0.5879 -179.4703 -179.8142 -0.0129 -0.0521 179.7492 0.3038 -179.9184 -179.6379 0.1399 179.6676 -0.3361 -0.3926 179.6037 -0.5591 179.6725 179.6375 -0.1309 179.4539 -0.383 -0.5424 179.6207 0.3462 -179.641 -179.8246 0.1881 -119.4652 118.9363 -0.2633 60.7017 -60.8968 179.9036 56.5863 -61.672 177.542 -123.425 118.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757242 0.000000 4.065667 6.345507 0.000000 2.638958 4.056907 6.351644 0.000000 4.920519 6.375369 8.389894 2.891108 0.000000 3.292676 4.158803 6.382657 1.467927 2.471011 0.000000 3.851600 4.970344 7.753656 1.468097 2.471367 2.411129 0.000000 4.030341 5.682746 7.107628 2.470645 1.468006 1.532604 2.857199 0.000000 4.499447 6.300871 8.361554 2.470969 1.468058 2.857109 1.532457 2.411600 0.000000 2.778578 2.838125 6.076861 1.461580 4.245661 2.411480 2.411548 3.774197 3.774328 0.000000 2.359093 2.398153 4.756095 2.455074 5.169923 2.897732 3.753936 4.308361 4.925513 1.495683 0.000000 5.936600 7.800757 9.251254 4.245045 1.461606 3.774454 3.774649 2.411542 2.411604 5.653321 6.504912 0.000000 1.368138 3.666165 3.579174 2.926309 5.460827 3.327813 4.317316 4.432331 5.217063 2.509141 1.395490 6.624086 0.000000 3.641919 1.362790 5.007925 3.623077 6.146392 3.758461 4.824833 5.246162 6.056201 2.500684 1.395003 7.513281 2.415090 0.000000 2.420813 4.148707 2.347329 4.259684 6.624269 4.408145 5.682956 5.443430 6.519596 3.784974 2.412562 7.712827 1.389750 2.786009 0.000000 4.155724 2.377914 4.213475 4.769801 7.204068 4.745851 6.082262 6.127993 7.213053 3.784382 2.416844 8.492556 2.788616 1.395045 2.414133 0.000000 3.687287 3.654762 2.820820 5.030551 7.416950 5.021686 6.446936 6.217198 7.416740 4.289397 2.793729 8.585399 2.417831 2.417957 1.397783 1.395301 0.000000 2.841068 5.617632 1.224677 5.181490 7.284296 5.321504 6.560121 6.064419 7.176901 4.969070 3.747709 8.185336 2.461130 4.254872 1.469038 3.767289 2.493938 0.000000 2.419791 6.417748 2.381392 4.974511 6.823630 5.268302 6.198836 5.726064 6.593422 5.085110 4.208073 7.565020 2.814364 5.090825 2.522157 4.934701 3.818689 1.491628 0.000000 1.387860 6.007966 3.562125 3.872741 5.715252 4.368093 4.975009 4.776688 5.338467 4.164799 3.634485 6.488433 2.375835 4.790167 2.795164 5.012253 4.192609 2.438633 1.348902 0.000000 3.828873 7.888249 2.810044 6.350349 7.933006 6.602996 7.494309 6.855875 7.719267 6.557164 5.707390 8.487508 4.312819 6.547177 3.866782 6.261052 5.024523 2.531680 1.500629 2.542156 0.000000 2.388490 7.134772 4.894069 4.247806 5.553715 4.860471 4.991244 4.886953 5.018279 4.869263 4.739565 6.079407 3.673570 6.026692 4.285757 6.419530 5.680241 3.864640 2.520813 1.501628 3.081128 0.000000 5.477409 1.426006 7.101042 4.836135 7.292772 5.255204 5.526086 6.776935 6.988909 3.439012 3.236520 8.749208 4.468958 2.378165 4.961835 3.214597 4.454737 6.392761 7.164791 6.726783 8.614478 7.797939 0.000000 2.988683 3.964218 5.474045 2.138000 3.386373 1.095080 3.381733 2.122388 3.839821 2.705586 2.577721 4.529624 2.770300 3.313282 3.606403 4.041972 4.169231 4.496289 4.621570 3.951941 5.953129 4.706841 5.201324 0.000000 4.221677 3.825269 7.108612 2.122250 2.760912 1.099010 2.711689 2.161801 3.288872 2.664011 3.255386 4.103044 4.019598 3.780009 5.034979 4.850499 5.394672 6.106301 6.223455 5.380678 7.595840 5.935037 4.932257 1.763248 0.000000 4.696165 4.741109 8.429942 2.125380 2.769030 2.719583 1.098598 3.297991 2.164023 2.664000 4.077978 4.110074 4.916409 4.897203 6.243270 6.233340 6.812978 7.271710 7.073688 5.912770 8.426735 6.049233 5.234637 3.739566 2.557863 0.000000 3.953552 5.327950 7.962034 2.108477 3.402755 3.364179 1.096735 3.836889 2.146094 2.665035 4.039761 4.551943 4.537321 5.164289 5.926618 6.423982 6.749755 6.748516 6.296368 5.021861 7.549893 4.912857 5.639217 4.220592 3.720517 1.768288 0.000000 4.818312 6.032109 7.417504 3.402796 2.107682 2.147017 3.837095 1.096811 3.364108 4.552655 4.909803 2.664214 5.046669 5.648567 5.880151 6.407520 6.514181 6.484089 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AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778766 0.000000 4.169821 6.506232 0.000000 3.262427 3.662018 6.787995 0.000000 5.848400 5.769986 9.163565 2.897286 0.000000 4.373281 3.379876 7.272757 1.483867 2.480956 0.000000 4.164329 4.806701 8.044180 1.483982 2.479458 2.437109 0.000000 5.239643 4.849672 8.081020 2.476472 1.482773 1.536542 2.878741 0.000000 5.069869 5.933361 8.783889 2.479530 1.481514 2.881951 1.537368 2.434921 0.000000 2.819994 2.835528 6.242995 1.492312 4.307560 2.483181 2.458014 3.830141 3.816225 0.000000 2.394425 2.384720 4.910948 2.503538 5.279589 3.073193 3.806627 4.425610 4.964972 1.518640 0.000000 7.005481 7.137319 10.166692 4.291133 1.474483 3.810391 3.808767 2.458488 2.456113 5.742360 6.638339 0.000000 1.404517 3.667678 3.694664 3.263871 5.980217 4.013887 4.501984 5.108044 5.502327 2.555103 1.415653 7.219016 0.000000 3.678793 1.401798 5.117900 3.488610 5.960673 3.517223 4.829491 4.930120 5.938985 2.577073 1.420722 7.302994 2.411537 0.000000 2.449032 4.234942 2.416364 4.555029 7.126003 5.060028 5.869006 6.085406 6.775085 3.882191 2.497834 8.289751 1.419660 2.834378 0.000000 4.203989 2.486150 4.295631 4.718016 7.110667 4.666608 6.127068 5.934236 7.140893 3.889956 2.485433 8.366689 2.800017 1.426292 2.451576 0.000000 3.722465 3.746487 2.896229 5.135086 7.609742 5.309782 6.547750 6.430289 7.486601 4.381747 2.863269 8.796796 2.428838 2.443396 1.416806 1.400508 0.000000 2.890266 5.715866 1.279572 5.612473 8.060624 6.230756 6.816792 7.068524 7.592563 5.076056 3.845480 9.108424 2.524654 4.315728 1.481440 3.811980 2.525644 0.000000 2.448756 6.471801 2.419508 5.540828 7.885139 6.411255 6.514365 7.099475 7.195739 5.156714 4.270728 8.859671 2.858538 5.126249 2.509586 4.959786 3.828889 1.481215 0.000000 1.406348 6.057328 3.651522 4.531410 6.875162 5.602587 5.325632 6.276702 6.034237 4.223201 3.694854 7.882943 2.432685 4.843482 2.820580 5.069676 4.236366 2.479014 1.379660 0.000000 3.845869 7.972785 2.878970 6.926641 9.099647 7.807738 7.802387 8.359323 8.357438 6.625408 5.786153 9.954243 4.374173 6.612883 3.894459 6.328948 5.086640 2.564050 1.515704 2.536714 0.000000 2.379583 7.140783 4.994923 4.973278 6.992585 6.208806 5.379052 6.682535 5.923589 4.873522 4.761227 7.874235 3.708897 6.055872 4.307710 6.463916 5.718484 3.914393 2.581749 1.501975 3.098692 0.000000 6.102588 1.466363 7.168729 5.048572 6.857532 4.518991 6.167528 5.864351 7.211467 4.300248 3.734285 8.145079 4.873269 2.462204 5.132177 2.876196 4.276345 6.586134 7.543659 7.304020 9.003544 8.481240 0.000000 4.223998 2.892264 6.529417 2.116428 3.431500 1.104389 3.389907 2.170140 3.871173 2.698340 2.693272 4.619205 3.571639 2.846152 4.379700 3.795948 4.448304 5.596220 5.992099 5.397616 7.399718 6.237541 3.917561 0.000000 5.169904 3.153009 8.065838 2.159974 2.768096 1.118722 2.742920 2.176653 3.318130 2.788477 3.538502 4.107204 4.712812 3.726382 5.761769 4.971393 5.842923 7.042310 7.302870 6.481657 8.743357 7.090525 4.144476 1.797170 0.000000 4.990485 4.726002 8.811689 2.164700 2.762077 2.745144 1.120275 3.314667 2.171994 2.772268 4.231904 4.099958 5.164204 5.051799 6.528443 6.437911 7.052313 7.600260 7.404384 6.235784 8.743709 6.338752 5.987275 3.755179 2.575374 0.000000 3.837275 5.343809 7.937574 2.115766 3.432225 3.390363 1.106712 3.868797 2.172787 2.656255 3.994889 4.619559 4.462409 5.198301 5.867700 6.452934 6.718070 6.669931 6.177145 4.884385 7.385605 4.715679 6.767981 4.214328 3.753241 1.803220 0.000000 6.162572 5.098108 8.654978 3.430639 2.114571 2.171801 3.869539 1.106558 3.387690 4.644579 5.102165 2.666556 5.861468 5.340993 6.704926 6.247640 6.855763 7.736152 7.910891 7.197473 9.170757 7.697489 5.877993 2.520071 2.467864 4.111733 4.909486 0.000000 4.883421 5.315572 7.505374 2.757837 2.160930 2.173271 3.314400 1.120650 2.743204 4.121331 4.486580 2.773266 4.863331 5.106390 5.728915 5.939527 6.201126 6.529257 6.478658 5.729779 7.632833 6.112496 6.368061 2.461806 3.096530 4.024424 4.110041 1.802404 0.000000 4.690416 6.373607 8.299055 2.761489 2.160813 3.319051 2.173184 2.744346 1.120937 4.108226 5.048985 2.771553 5.299236 6.138456 6.496749 7.209276 7.349166 7.124790 6.590299 5.447562 7.630827 5.219607 7.693677 4.115346 4.028451 3.093237 2.461029 3.754690 2.575904 0.000000 5.910516 6.795693 9.766745 3.433354 2.114549 3.872282 2.173106 3.388682 1.106694 4.623037 5.896982 2.665447 6.447838 6.889969 7.763817 8.142400 8.509128 8.550829 8.058842 6.828271 9.166854 6.533805 8.061893 4.911143 4.114948 2.460779 2.524405 4.211712 3.754742 1.802553 0.000000 2.512293 3.763560 6.320570 2.096935 4.815012 3.402162 2.568841 4.572774 3.994908 1.105215 2.144632 6.204093 2.715962 3.375522 4.103414 4.567911 4.842397 5.093272 4.919159 3.827806 6.310144 4.247047 5.209767 3.718741 3.735703 2.957281 2.282585 5.496800 4.766644 4.181861 4.651230 0.000000 3.859961 2.397272 7.036403 2.167185 4.567025 2.737718 2.823926 4.183217 4.241685 1.114468 2.157010 6.040891 3.429362 2.684288 4.632864 4.096282 4.871920 5.933721 6.142621 5.262055 7.627349 5.914578 3.770787 3.019006 2.575382 2.679458 3.152653 4.843120 4.717506 4.772967 4.928464 1.797549 0.000000 7.626323 7.849879 11.020281 4.893328 2.120311 4.596965 4.094581 3.410906 2.696105 6.290371 7.346490 1.105230 7.951662 8.079132 9.105419 9.221851 9.670169 9.913938 9.568355 8.499752 10.639861 8.338693 8.887548 5.512694 4.760739 4.242071 4.782220 3.664816 3.788420 3.120409 2.428227 6.628009 6.520518 0.000000 6.881839 7.606279 9.872694 4.580599 2.177029 4.230260 4.227719 2.796697 2.793735 6.072302 6.829357 1.120499 7.200523 7.578169 8.190991 8.532677 8.795114 8.851230 8.512128 7.587980 9.485651 7.506930 8.658890 4.900741 4.766563 4.759370 4.898867 3.096917 2.644248 2.641374 3.095031 6.471719 6.547683 1.800262 0.000000 7.710012 7.283754 10.617731 4.892358 2.120071 4.094916 4.595372 2.697500 3.408666 6.297117 7.089239 1.105111 7.756172 7.564998 8.740455 8.571165 9.095088 9.624954 9.514993 8.627364 10.640352 8.749306 8.128389 4.779609 4.250284 4.754523 5.513237 2.428716 3.120867 3.786373 3.664158 6.897309 6.493611 1.788108 1.799823 0.000000 5.297102 2.759239 4.955889 5.574411 7.787676 5.317983 6.969484 6.563496 7.961185 4.770984 3.474248 9.016913 3.893190 2.195801 3.437762 1.093180 2.161615 4.685770 5.937544 6.137918 7.242735 7.548136 2.549814 4.397881 5.476085 7.176947 7.376003 6.720705 6.641997 8.099248 8.958575 5.513505 4.797189 9.893596 9.236187 9.109677 0.000000 4.596013 4.661231 2.554586 6.192166 8.583432 6.302097 7.615067 7.346924 8.501325 5.475824 3.957587 9.714295 3.410897 3.449280 2.152684 2.183547 1.094744 2.705194 4.166447 4.864427 5.190257 6.366336 4.953627 5.380324 6.843238 8.138380 7.778160 7.705712 7.050019 8.310340 9.539259 5.910310 5.952351 10.623731 9.657837 9.971534 2.515917 0.000000 4.226708 8.504521 3.641557 7.067437 8.955873 7.914370 7.862286 8.265857 8.219196 6.994174 6.273327 9.667921 4.896807 7.174837 4.551255 6.969017 5.768399 3.309509 2.186675 2.891944 1.105650 3.112718 9.581638 7.558756 8.919837 8.875675 7.459988 9.076226 7.437545 7.382786 9.001996 6.698313 8.054525 10.342487 9.091384 10.368917 7.899732 5.904986 0.000000 4.230075 8.510567 3.632808 7.424302 9.679600 8.442672 8.174784 9.052989 8.807009 7.015474 6.286876 10.570319 4.906411 7.180138 4.553229 6.967551 5.766034 3.306848 2.187403 2.894091 1.105612 3.113756 9.578067 8.119206 9.332547 9.082780 7.625921 9.925963 8.381100 8.099268 9.534442 6.542577 7.984539 11.178802 10.130323 11.321675 7.894829 5.898122 1.787865 0.000000 4.581358 8.251637 2.344757 7.609308 9.811737 8.362303 8.606209 8.948814 9.179962 7.249151 6.230837 10.670311 4.825498 6.856848 4.030724 6.343473 4.999313 2.557930 2.132651 3.410960 1.102624 4.170392 9.142984 7.828760 9.282634 9.520767 8.268980 9.678127 8.213562 8.479293 10.044656 7.038544 8.205067 11.419586 10.201473 11.283474 7.147523 4.867459 1.789390 1.789002 0.000000 2.624054 7.157591 5.649023 4.502228 6.167461 5.704847 4.758455 5.969062 5.076523 4.724582 4.833147 6.938428 3.965824 6.179771 4.743401 6.729169 6.113608 4.529382 3.306042 2.150992 3.882608 1.105269 8.541865 5.854240 6.628929 5.790164 4.136911 7.003924 5.356939 4.274357 5.656484 4.174073 5.790603 7.372507 6.516368 7.847431 7.815372 6.835531 3.658661 4.061015 4.930331 0.000000 2.668578 7.214355 5.621050 5.104350 7.232166 6.470456 5.327923 7.065590 6.040903 4.820368 4.897821 8.196473 4.009511 6.226914 4.755936 6.754296 6.124299 4.515146 3.283739 2.155430 3.835246 1.105912 8.583154 6.606343 7.232941 6.175820 4.504665 8.119099 6.642290 5.469534 6.532562 3.992836 5.759817 8.557333 7.940835 9.115083 7.835971 6.832473 4.020071 3.593340 4.883227 1.778797 0.000000 3.339322 8.116194 5.091120 6.019249 7.911918 7.201028 6.422071 7.586522 6.855463 5.949425 5.731870 8.692242 4.565561 6.963752 4.915277 7.224230 6.327293 4.204127 2.734010 2.157671 2.661005 1.099449 9.414987 7.176769 8.122051 7.404402 5.753697 8.578328 6.922717 6.062787 7.437350 5.338353 6.995578 9.156080 8.224316 9.569434 8.286860 6.834052 2.483465 2.513718 3.761248 1.794727 1.791874 0.000000 6.823158 2.046187 8.224827 5.326329 6.831378 4.697155 6.252697 5.987424 7.271490 4.667378 4.429963 8.097367 5.695710 3.331342 6.111928 3.947488 5.342750 7.583325 8.457293 8.099379 9.941569 9.179838 1.099701 4.293403 4.071310 5.883856 6.920294 5.914877 6.655549 7.893901 8.025595 5.575996 3.927892 8.759971 8.735308 8.015930 3.643974 6.049743 10.492413 10.488861 10.140314 9.169339 9.216373 10.161491 0.000000 6.402302 2.134570 7.061613 5.362197 6.945199 4.617755 6.583400 5.794118 7.455435 4.838139 4.118171 8.122223 5.115925 2.797209 5.194391 2.871007 4.208168 6.592614 7.642951 7.522857 9.057995 8.762892 1.106714 3.836882 4.360617 6.506186 7.265606 5.661100 6.209189 7.864212 8.372575 5.823852 4.479897 8.955529 8.568200 8.003230 2.348819 4.752483 9.575736 9.736668 9.117257 8.782344 8.996723 9.646833 1.803918 0.000000 6.361480 2.134214 7.039709 5.785483 7.827718 5.447587 6.910516 6.848276 8.060916 4.823145 4.099368 9.152649 5.087943 2.783075 5.169686 2.859544 4.192397 6.565543 7.609218 7.482786 9.025425 8.717717 1.106653 4.829451 5.127866 6.743202 7.387413 6.928971 7.290815 8.502268 8.902374 5.592839 4.306581 9.880973 9.638152 9.185719 2.350476 4.741382 9.709035 9.534315 9.090411 8.912521 8.764241 9.610682 1.804573 1.810498 0.000000 0.3253799 0.1725164 0.1265729 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= 270 270 270 270 270 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 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= 17391 NPrTT= 88126 LenC2= 15038 LenP2D= 46627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1033.65126837692 -1033.76637882243 -0.115110445508 -1033.74550386593 0.020874956494 -1033.54328536901 0.202218496925 -1033.54315270390 0.000132665114 -1028.30108056915 5.242072134742 -1033.33071586809 -5.029635298936 -1033.85926233224 -0.528546464147 -1034.01966423641 -0.160401904176 -1034.06545943787 -0.045795201459 -1034.07076725901 -0.005307821140 -1034.07167337457 -0.000906115563 -1034.07174149262 -0.000068118041 -1034.07174934804 -0.000007855421 -1034.07175041050 -0.000001062464 -1034.07175043734 -0.000000026838 -1034.07175044056 -0.000000003218 -1034.07175044077 -0.000000000214 -1034.07175044082 -0.000000000051 -1034.07175044080 0.000000000021 -1034.07175044 20 1.030587694309e+03 -6.478310618147e+03 2.380121132289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12636172e+00 -7.58136911e-02 1.20445178e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002629686 0.014450602 0.009680731 0.025493500 -0.018664715 -0.020745015 -0.068288146 0.010255005 -0.030231847 0.005403459 0.005708869 -0.000602940 0.005583814 -0.003454562 -0.002438682 0.005204150 0.011721119 -0.005639746 -0.000388252 0.011083670 0.000900345 0.000044878 -0.012564758 -0.000326405 0.000511762 -0.012118044 0.001514216 0.000725883 0.004616756 0.008333599 0.021383429 -0.007819886 0.006542623 0.008309839 -0.006483882 -0.004144631 -0.000939461 -0.017565148 -0.003319907 -0.013940049 0.017209354 0.001796478 -0.009714441 0.017498461 -0.001464274 -0.018825485 -0.000982187 -0.008623287 -0.001263497 -0.015145330 -0.004451574 0.048138646 0.003610272 0.023664223 -0.026954775 -0.015079414 -0.011743814 0.018722451 0.021735670 0.008726727 0.004691944 0.002925681 0.004695424 0.006835736 -0.004475324 -0.001167912 -0.001546181 -0.010667473 0.011170680 -0.008306807 -0.000843441 0.001943572 0.006577458 -0.010777521 -0.004971467 0.008641926 -0.011373354 -0.003127899 -0.003133517 0.000398624 0.006571060 0.002869033 -0.000426452 -0.005980282 -0.008352193 0.011495775 0.003342572 -0.007493493 0.011425428 0.005147634 0.006757230 -0.000325814 0.000972299 0.003728322 0.003760959 0.008683657 -0.000434445 -0.014533762 -0.003601058 0.004991338 -0.000526489 0.004175946 -0.004490208 0.014473107 0.002429813 -0.000692902 -0.000530501 -0.006356866 0.000068914 -0.005943500 -0.001714856 -0.004563837 0.006489006 -0.000938782 -0.003663896 0.002306539 -0.006281145 0.004858297 0.004197554 0.002954374 -0.005885323 -0.003182563 -0.002599718 0.005649615 -0.004134789 0.000816137 0.001151156 0.001440848 0.007827845 -0.005455559 0.002841316 -0.001395701 0.003756753 -0.003300395 -0.002723011 -0.008921811 -0.002459930 0.003542536 0.000525058 0.003734620 0.009158325 0.068288146 0.011427834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.10746405572 -1034.10785599359 -0.000391937876 -1034.10820908666 -0.000353093066 -1034.10821203580 -0.000002949137 -1034.10821134188 0.000000693911 -1034.10821358904 -0.000002247159 -1034.10821428361 -0.000000694567 -1034.10821432887 -0.000000045256 -1034.10821432938 -0.000000000517 -1034.10821432958 -0.000000000194 -1034.10821432955 0.000000000030 -1034.10821433 11 1.029054820896e+03 -6.355968505639e+03 2.320017998883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827690 -18.805378 -18.725523 -13.981666 -13.981579 -9.984319 -9.980577 -9.979850 -9.970732 -9.961404 -9.922082 -9.919481 -9.916834 -9.916572 -9.916159 -9.915500 -9.910945 -9.910688 -9.908698 -9.907803 -9.905275 -9.905201 -9.886155 -1.013384 -0.981568 -0.918546 -0.850459 -0.815206 -0.791618 -0.750551 -0.715801 -0.705810 -0.681062 -0.670118 -0.657895 -0.650957 -0.618113 -0.606565 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0.301007 0.312319 0.314976 0.321941 0.327077 0.341193 0.343073 0.345287 0.349918 0.355669 0.364293 0.366558 0.368276 0.373613 0.375914 0.381518 0.385659 0.394055 0.400355 0.404460 0.410555 0.415202 0.429099 0.430048 0.434564 0.442134 0.454836 0.465725 0.467561 0.481395 0.487091 0.491980 0.500879 0.509697 0.519187 0.529656 0.550305 0.552494 0.566746 0.579111 0.585112 0.600442 0.606949 0.621723 0.626095 0.667261 0.687809 0.692025 0.715913 0.731447 0.740080 0.756758 0.784289 0.794886 0.809864 0.823166 0.834035 0.841425 0.853518 0.872659 0.877583 0.881910 0.893373 0.897265 0.910988 0.926122 0.927940 0.940819 0.954211 0.962579 0.973314 0.980119 0.996342 1.001818 1.023850 1.030900 1.036930 1.045254 1.048835 1.050317 1.065278 1.073255 1.087505 1.098855 1.110734 1.118871 1.120384 1.136326 1.143069 1.157311 1.165342 1.169844 1.176740 1.189466 1.198127 1.213973 1.234055 1.242300 1.248527 1.264503 1.288428 1.321370 1.334402 1.384029 1.422379 1.458647 1.529304 1.538544 1.663227 1.695535 1.744086 1.818719 22.312743 22.472313 22.503445 22.515216 22.553725 22.573849 22.585342 22.587253 22.608740 22.628821 22.631096 22.640803 22.668104 22.689788 22.696110 22.742770 22.749587 22.807005 31.536140 31.556346 41.524042 41.563834 41.580841 29.114699 29.116173 29.117698 22.049106 22.049647 15.955939 15.953414 15.955658 15.954982 15.958191 15.952748 15.956936 15.953824 15.951159 15.953656 15.954159 15.957984 15.957351 15.957741 15.954792 15.957190 15.957679 15.955805 2.548199 2.536649 2.581805 1.660346 1.788307 1.633484 1.696110 1.667039 1.665556 1.460173 1.558071 1.570025 1.551029 1.578938 1.581984 1.606481 1.476140 1.672963 1.623968 1.649708 1.695608 1.298241 1.406422 1.459621 1.450765 1.154415 1.191069 1.225365 1.298985 1.445521 1.113676 1.122529 1.221684 1.271262 1.358189 1.330922 1.424782 1.120045 1.182192 1.243910 1.319558 1.723567 1.219407 1.661910 1.426952 1.453989 1.452692 1.418554 1.306054 1.396894 1.441939 1.741477 1.808559 1.528530 1.696465 1.602998 1.305759 1.802203 1.763649 2.359387 1.707275 1.620883 1.853842 1.675575 1.691164 2.032626 1.867485 2.138634 1.184747 1.257656 1.219424 1.293754 1.409814 1.430937 1.277848 1.417711 1.303281 1.137733 1.391592 1.323393 1.158156 1.325426 1.293159 1.282290 1.438748 1.505836 1.296459 1.389664 1.102834 1.734601 1.649151 1.182808 1.516759 1.391489 1.324010 1.468681 1.401080 1.232318 1.277891 1.273581 1.391970 1.469702 1.438509 1.326885 1.346764 1.341259 1.297406 1.330852 1.519417 1.540092 1.376316 1.594215 1.855340 1.397052 1.845234 1.801013 1.939827 1.934722 1.697013 1.538819 1.512417 1.676434 1.670459 1.712854 1.947834 1.721634 1.596492 1.855930 1.860176 2.081972 1.978191 1.783338 1.968366 2.188206 1.709186 2.252824 1.877324 1.576359 1.985593 1.954013 1.812349 2.048392 2.234305 1.730611 2.090033 2.238152 2.317612 1.972901 2.361232 2.066095 2.189243 1.787740 2.135966 1.927871 2.249415 1.993857 2.002397 2.886665 2.512289 2.013585 1.803634 2.156054 2.448766 2.981329 2.447192 2.758799 2.158298 2.147697 2.361095 2.223288 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13230 0.85935 0.94672 0.90492 1.21571 1.00541 1.22465 0.38132 0.16390 0.42064 1.13231 0.85937 0.94299 0.90614 1.18664 0.97503 1.27076 0.38986 0.15734 0.44513 1.13253 0.85919 0.97209 0.86669 1.03480 1.31030 1.02237 0.25500 0.45967 0.34751 1.15944 0.83082 0.83510 0.75475 0.94093 1.12213 0.93506 0.12607 0.28182 0.09507 1.15941 0.83090 0.83463 0.73124 0.95076 1.12037 0.93703 0.10152 0.30300 0.09466 1.17432 0.81414 0.73216 0.62775 0.92152 0.87558 0.83954 0.12953 0.13815 0.08242 1.17433 0.81416 0.73246 0.62474 0.83545 0.91722 0.87952 0.07560 0.15824 0.13455 1.17434 0.81416 0.73144 0.63264 0.83310 0.91677 0.88010 0.08276 0.18029 0.14274 1.17434 0.81416 0.73185 0.62961 0.91738 0.87374 0.83805 0.16097 0.16054 0.08022 1.17428 0.81410 0.72614 0.70162 0.82947 0.94464 0.87812 0.05767 0.19975 0.13986 1.17428 0.81383 0.74625 0.40547 0.89421 0.88934 0.83508 -0.06171 -0.08695 0.16039 1.17430 0.81432 0.73537 0.68048 0.86946 0.90797 0.89701 0.15240 0.19855 0.18443 1.17441 0.81360 0.76802 0.38935 0.92643 0.79222 0.82083 0.02128 0.04919 0.17045 1.17447 0.81379 0.77132 0.39324 0.85918 0.82687 0.83899 0.03954 -0.05258 0.15342 1.17426 0.81381 0.74654 0.44572 0.88276 0.91994 0.84050 -0.15235 -0.02862 0.14753 1.17429 0.81405 0.74266 0.55219 0.87845 0.93690 0.82945 0.07095 0.14952 0.23562 1.17438 0.81395 0.75120 0.59978 0.92291 0.90002 0.78736 0.17169 0.09162 0.19934 1.17452 0.81375 0.77867 0.34875 0.83607 0.91454 0.75500 0.10282 0.08550 0.16480 1.17434 0.81392 0.74418 0.44136 0.87696 0.89933 0.82517 -0.03869 -0.01990 0.17918 1.17451 0.81376 0.77285 0.36822 0.87648 0.77740 0.84109 0.05645 -0.07464 0.14017 1.17416 0.81431 0.72001 0.73520 0.92522 0.88181 0.93092 0.23533 0.18631 0.22118 1.17415 0.81428 0.72319 0.73393 0.93083 0.89770 0.92051 0.22151 0.18021 0.21201 1.17435 0.81430 0.74865 0.69055 0.96356 0.73632 0.93497 0.21047 0.08995 0.17382 0.51647 0.26989 0.50955 0.30201 0.50962 0.30691 0.51567 0.28551 0.51545 0.28157 0.50916 0.30423 0.50919 0.30706 0.51547 0.28175 0.51287 0.27340 0.50956 0.26523 0.51324 0.26580 0.50871 0.30526 0.51324 0.26507 0.51504 0.24115 0.50891 0.21082 0.50839 0.26609 0.50843 0.26640 0.50264 0.21281 0.50421 0.24098 0.50488 0.24718 0.50967 0.23708 0.51264 0.23917 0.51161 0.26383 0.51141 0.26207 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254912 -0.265568 -0.260131 -0.081201 -0.063517 -0.335103 -0.346265 -0.388330 -0.380867 -0.465629 0.229833 -0.614291 0.074219 0.181778 0.209909 -0.384088 -0.412242 0.025565 0.104153 0.253700 -0.824447 -0.808319 -0.536941 0.213644 0.188437 0.183471 0.198815 0.202979 0.186610 0.183748 0.202772 0.213730 0.225201 0.220957 0.186027 0.221691 0.243817 0.280271 0.225521 0.225169 0.284548 0.254814 0.247942 0.253251 0.248195 0.224562 0.226523 0.00000 1.16860561e+00 -5.26012624e-01 4.17213868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9703 -1.3370 1.0605 3.4256 -158.1007 -108.9583 -133.5679 9.3178 -5.7364 10.2630 -24.5584 24.5840 -0.0256 9.3178 -5.7364 10.2630 85.0530 -88.3697 -42.9709 -45.4702 -14.7942 -0.6898 4.6989 -8.9659 -14.3532 -16.7636 -7584.8450 -3170.7123 -930.9793 667.1600 114.3970 346.2241 -147.7788 236.7000 -228.0272 -1755.7738 -1295.8224 -767.5069 -16.8546 72.4867 121.5499 0 -1034.1082143 7.67E-9 3.053E-5 -18.2585693,18.2776053,-0.019036,6.927548,-4.2648608,7.6302989 C01 [X(C18H24N2O3)] 1.1686056 -0.5260126 0.4172139 @ 0.000014882 0.000130495 0.000004459 -0.000042130 -0.000065035 0.000030420 -0.000056813 0.000004115 -0.000042933 0.000000773 -0.000047072 0.000043919 0.000020500 -0.000038633 0.000021131 -0.000002415 0.000020646 0.000020896 -0.000029359 0.000009829 -0.000036613 -0.000047556 -0.000017095 -0.000024954 -0.000010294 0.000027018 0.000017152 0.000049773 0.000042456 -0.000055111 -0.000012012 0.000059346 0.000020085 0.000028345 0.000022983 -0.000036477 -0.000048199 -0.000139544 -0.000044128 0.000015572 0.000013188 -0.000011365 0.000015650 0.000014993 -0.000014967 -0.000001763 0.000009782 0.000004107 -0.000001432 -0.000019498 0.000008530 0.000075139 0.000057363 0.000088452 -0.000044108 -0.000005418 -0.000045772 0.000061838 -0.000075494 0.000024513 0.000020901 -0.000027238 -0.000016041 0.000034759 -0.000015958 0.000044990 0.000039834 0.000065001 0.000005159 -0.000011647 -0.000003654 0.000001872 0.000003942 -0.000005205 -0.000000399 0.000006582 -0.000002297 0.000005939 0.000000905 0.000002575 -0.000000394 0.000000656 -0.000003339 0.000002137 0.000006636 -0.000003839 0.000000376 0.000003248 -0.000006669 -0.000010823 -0.000000596 -0.000001356 -0.000006175 -0.000000916 -0.000004531 0.000017593 -0.000008841 -0.000005743 -0.000000551 -0.000004719 -0.000010160 -0.000001652 -0.000001405 -0.000012672 0.000002522 -0.000008807 -0.000008770 0.000001140 0.000003285 -0.000003574 0.000012899 -0.000002326 0.000009821 0.000002735 0.000002276 -0.000012183 -0.000003859 -0.000005589 -0.000009247 -0.000008364 -0.000014482 0.000020447 0.000006798 -0.000011995 0.000009913 -0.000023089 -0.000014559 0.000011475 -0.000022300 0.000004020 0.000035816 -0.000008891 -0.000001689 -0.000003874 0.000000294 -0.000019611 -0.000010032 0.000008757 -0.000006253 -0.000009131 0.000017982 292.20419999999984 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000050879 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4184.inp" -scrdir="/scratch/" chk=000050879-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050879 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000434 0.000112 0.070268 0.025274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.7874905877 278 648 278 85 85 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 0 292.20419999999984 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778766 0.000000 4.169821 6.506232 0.000000 3.262427 3.662018 6.787994 0.000000 5.848401 5.769986 9.163565 2.897287 0.000000 4.373282 3.379876 7.272756 1.483867 2.480957 0.000000 4.164330 4.806701 8.044180 1.483982 2.479458 2.437109 0.000000 5.239643 4.849672 8.081019 2.476472 1.482774 1.536542 2.878740 0.000000 5.069870 5.933361 8.783888 2.479530 1.481514 2.881951 1.537368 2.434921 0.000000 2.819994 2.835528 6.242994 1.492311 4.307560 2.483181 2.458013 3.830140 3.816225 0.000000 2.394426 2.384720 4.910948 2.503537 5.279589 3.073193 3.806627 4.425610 4.964972 1.518639 0.000000 7.005481 7.137319 10.166691 4.291133 1.474482 3.810392 3.808767 2.458488 2.456113 5.742359 6.638338 0.000000 1.404517 3.667678 3.694664 3.263871 5.980217 4.013887 4.501983 5.108044 5.502327 2.555102 1.415653 7.219015 0.000000 3.678794 1.401798 5.117900 3.488610 5.960673 3.517223 4.829491 4.930119 5.938985 2.577074 1.420722 7.302994 2.411537 0.000000 2.449033 4.234942 2.416363 4.555029 7.126003 5.060028 5.869006 6.085406 6.775085 3.882191 2.497835 8.289751 1.419661 2.834379 0.000000 4.203990 2.486149 4.295632 4.718016 7.110667 4.666607 6.127068 5.934236 7.140893 3.889956 2.485433 8.366689 2.800017 1.426292 2.451576 0.000000 3.722465 3.746487 2.896228 5.135086 7.609742 5.309782 6.547750 6.430289 7.486602 4.381747 2.863269 8.796796 2.428838 2.443397 1.416805 1.400509 0.000000 2.890266 5.715866 1.279571 5.612473 8.060625 6.230756 6.816792 7.068524 7.592563 5.076057 3.845480 9.108424 2.524655 4.315728 1.481440 3.811980 2.525643 0.000000 2.448756 6.471801 2.419508 5.540828 7.885139 6.411255 6.514365 7.099475 7.195740 5.156714 4.270728 8.859671 2.858539 5.126250 2.509586 4.959787 3.828889 1.481215 0.000000 1.406348 6.057328 3.651522 4.531410 6.875163 5.602587 5.325632 6.276701 6.034237 4.223200 3.694854 7.882943 2.432685 4.843482 2.820580 5.069677 4.236366 2.479014 1.379661 0.000000 3.845869 7.972785 2.878970 6.926641 9.099648 7.807738 7.802387 8.359323 8.357438 6.625408 5.786154 9.954242 4.374173 6.612883 3.894459 6.328948 5.086640 2.564051 1.515704 2.536714 0.000000 2.379583 7.140783 4.994922 4.973278 6.992586 6.208806 5.379052 6.682535 5.923589 4.873522 4.761228 7.874235 3.708897 6.055872 4.307710 6.463916 5.718483 3.914393 2.581748 1.501974 3.098692 0.000000 6.102589 1.466363 7.168729 5.048572 6.857532 4.518991 6.167528 5.864351 7.211467 4.300248 3.734284 8.145080 4.873269 2.462204 5.132177 2.876195 4.276346 6.586134 7.543660 7.304020 9.003544 8.481240 0.000000 4.223999 2.892264 6.529416 2.116429 3.431501 1.104389 3.389907 2.170140 3.871173 2.698340 2.693272 4.619205 3.571639 2.846152 4.379700 3.795948 4.448304 5.596220 5.992099 5.397616 7.399717 6.237541 3.917562 0.000000 5.169905 3.153009 8.065838 2.159974 2.768096 1.118722 2.742920 2.176653 3.318129 2.788477 3.538502 4.107203 4.712812 3.726382 5.761769 4.971394 5.842924 7.042311 7.302871 6.481657 8.743357 7.090525 4.144477 1.797171 0.000000 4.990485 4.726002 8.811689 2.164699 2.762077 2.745144 1.120274 3.314667 2.171993 2.772267 4.231903 4.099957 5.164203 5.051799 6.528443 6.437911 7.052313 7.600260 7.404384 6.235784 8.743709 6.338752 5.987275 3.755180 2.575373 0.000000 3.837275 5.343809 7.937574 2.115766 3.432225 3.390363 1.106712 3.868797 2.172787 2.656255 3.994889 4.619559 4.462409 5.198301 5.867701 6.452934 6.718070 6.669932 6.177145 4.884385 7.385605 4.715679 6.767981 4.214329 3.753240 1.803219 0.000000 6.162572 5.098108 8.654978 3.430639 2.114571 2.171801 3.869539 1.106558 3.387689 4.644578 5.102164 2.666555 5.861468 5.340992 6.704926 6.247640 6.855763 7.736152 7.910891 7.197473 9.170757 7.697488 5.877993 2.520071 2.467863 4.111732 4.909486 0.000000 4.883422 5.315573 7.505374 2.757838 2.160930 2.173271 3.314400 1.120649 2.743204 4.121331 4.486580 2.773265 4.863332 5.106391 5.728916 5.939527 6.201127 6.529258 6.478658 5.729780 7.632833 6.112496 6.368061 2.461806 3.096529 4.024424 4.110041 1.802403 0.000000 4.690416 6.373606 8.299055 2.761489 2.160813 3.319052 2.173184 2.744346 1.120938 4.108225 5.048984 2.771553 5.299236 6.138455 6.496749 7.209275 7.349165 7.124791 6.590299 5.447562 7.630827 5.219607 7.693677 4.115346 4.028451 3.093236 2.461028 3.754689 2.575904 0.000000 5.910516 6.795693 9.766745 3.433355 2.114549 3.872282 2.173106 3.388682 1.106694 4.623036 5.896982 2.665447 6.447838 6.889969 7.763817 8.142400 8.509128 8.550829 8.058841 6.828271 9.166853 6.533805 8.061893 4.911144 4.114948 2.460779 2.524405 4.211712 3.754742 1.802552 0.000000 2.512294 3.763561 6.320570 2.096935 4.815013 3.402163 2.568842 4.572774 3.994908 1.105215 2.144632 6.204093 2.715962 3.375523 4.103415 4.567911 4.842398 5.093272 4.919159 3.827806 6.310144 4.247048 5.209767 3.718742 3.735703 2.957281 2.282585 5.496799 4.766644 4.181861 4.651230 0.000000 3.859961 2.397272 7.036403 2.167184 4.567024 2.737717 2.823926 4.183217 4.241685 1.114468 2.157010 6.040891 3.429361 2.684289 4.632864 4.096282 4.871921 5.933722 6.142622 5.262055 7.627349 5.914578 3.770788 3.019006 2.575382 2.679458 3.152653 4.843119 4.717506 4.772966 4.928463 1.797549 0.000000 7.626324 7.849879 11.020281 4.893329 2.120311 4.596966 4.094581 3.410906 2.696105 6.290371 7.346490 1.105231 7.951662 8.079132 9.105420 9.221851 9.670169 9.913938 9.568355 8.499752 10.639861 8.338694 8.887548 5.512694 4.760739 4.242071 4.782220 3.664815 3.788419 3.120410 2.428227 6.628009 6.520518 0.000000 6.881839 7.606279 9.872693 4.580599 2.177028 4.230260 4.227719 2.796697 2.793735 6.072302 6.829357 1.120499 7.200523 7.578169 8.190992 8.532678 8.795114 8.851230 8.512128 7.587980 9.485651 7.506930 8.658890 4.900741 4.766562 4.759369 4.898867 3.096917 2.644248 2.641374 3.095031 6.471719 6.547683 1.800262 0.000000 7.710012 7.283754 10.617730 4.892358 2.120070 4.094916 4.595371 2.697500 3.408666 6.297116 7.089238 1.105111 7.756171 7.564997 8.740455 8.571165 9.095088 9.624954 9.514992 8.627364 10.640352 8.749306 8.128388 4.779608 4.250283 4.754522 5.513236 2.428715 3.120866 3.786373 3.664158 6.897309 6.493610 1.788108 1.799823 0.000000 5.297102 2.759239 4.955889 5.574411 7.787675 5.317983 6.969484 6.563495 7.961184 4.770983 3.474248 9.016913 3.893190 2.195800 3.437762 1.093180 2.161615 4.685769 5.937544 6.137918 7.242735 7.548136 2.549814 4.397880 5.476085 7.176946 7.376002 6.720704 6.641997 8.099248 8.958574 5.513505 4.797189 9.893595 9.236187 9.109676 0.000000 4.596014 4.661231 2.554587 6.192166 8.583433 6.302097 7.615068 7.346924 8.501326 5.475824 3.957588 9.714295 3.410898 3.449281 2.152684 2.183548 1.094745 2.705194 4.166448 4.864428 5.190258 6.366337 4.953627 5.380324 6.843239 8.138380 7.778160 7.705712 7.050020 8.310340 9.539260 5.910311 5.952351 10.623731 9.657838 9.971534 2.515917 0.000000 4.226708 8.504521 3.641557 7.067437 8.955873 7.914370 7.862286 8.265856 8.219197 6.994174 6.273328 9.667921 4.896808 7.174837 4.551256 6.969018 5.768398 3.309509 2.186675 2.891945 1.105650 3.112718 9.581638 7.558756 8.919837 8.875675 7.459989 9.076226 7.437546 7.382786 9.001996 6.698313 8.054525 10.342488 9.091384 10.368917 7.899731 5.904987 0.000000 4.230075 8.510568 3.632808 7.424302 9.679601 8.442672 8.174784 9.052989 8.807009 7.015474 6.286876 10.570318 4.906412 7.180138 4.553230 6.967552 5.766033 3.306849 2.187403 2.894091 1.105611 3.113756 9.578067 8.119206 9.332548 9.082780 7.625921 9.925962 8.381101 8.099268 9.534441 6.542577 7.984539 11.178802 10.130323 11.321675 7.894829 5.898123 1.787865 0.000000 4.581358 8.251637 2.344757 7.609307 9.811737 8.362302 8.606209 8.948813 9.179962 7.249150 6.230837 10.670311 4.825498 6.856848 4.030724 6.343473 4.999313 2.557930 2.132651 3.410960 1.102624 4.170391 9.142984 7.828760 9.282634 9.520766 8.268980 9.678126 8.213563 8.479292 10.044655 7.038544 8.205067 11.419586 10.201473 11.283474 7.147523 4.867459 1.789389 1.789002 0.000000 2.624053 7.157592 5.649022 4.502227 6.167461 5.704847 4.758456 5.969062 5.076524 4.724582 4.833147 6.938428 3.965824 6.179771 4.743401 6.729169 6.113607 4.529383 3.306041 2.150991 3.882608 1.105269 8.541865 5.854240 6.628929 5.790164 4.136911 7.003924 5.356940 4.274357 5.656484 4.174073 5.790603 7.372508 6.516368 7.847431 7.815371 6.835531 3.658661 4.061014 4.930331 0.000000 2.668577 7.214354 5.621049 5.104350 7.232166 6.470456 5.327924 7.065590 6.040904 4.820368 4.897821 8.196472 4.009510 6.226914 4.755936 6.754296 6.124298 4.515146 3.283739 2.155430 3.835246 1.105912 8.583154 6.606343 7.232940 6.175819 4.504665 8.119098 6.642291 5.469533 6.532562 3.992836 5.759817 8.557333 7.940835 9.115083 7.835970 6.832473 4.020071 3.593340 4.883226 1.778797 0.000000 3.339321 8.116194 5.091119 6.019248 7.911918 7.201028 6.422071 7.586522 6.855463 5.949424 5.731870 8.692241 4.565561 6.963753 4.915277 7.224231 6.327292 4.204127 2.734010 2.157671 2.661005 1.099448 9.414987 7.176769 8.122051 7.404401 5.753697 8.578328 6.922718 6.062787 7.437349 5.338353 6.995577 9.156080 8.224316 9.569434 8.286859 6.834052 2.483466 2.513718 3.761248 1.794727 1.791874 0.000000 6.823158 2.046187 8.224827 5.326329 6.831378 4.697154 6.252696 5.987424 7.271490 4.667378 4.429963 8.097367 5.695710 3.331342 6.111928 3.947487 5.342750 7.583325 8.457293 8.099379 9.941569 9.179838 1.099701 4.293403 4.071311 5.883857 6.920294 5.914877 6.655549 7.893901 8.025595 5.575996 3.927893 8.759971 8.735309 8.015929 3.643974 6.049743 10.492413 10.488862 10.140314 9.169339 9.216373 10.161491 0.000000 6.402303 2.134569 7.061613 5.362197 6.945199 4.617755 6.583400 5.794118 7.455435 4.838139 4.118171 8.122223 5.115925 2.797208 5.194391 2.871006 4.208168 6.592614 7.642951 7.522856 9.057995 8.762892 1.106713 3.836882 4.360618 6.506186 7.265605 5.661100 6.209190 7.864211 8.372575 5.823852 4.479897 8.955529 8.568201 8.003229 2.348819 4.752483 9.575736 9.736669 9.117257 8.782344 8.996722 9.646833 1.803918 0.000000 6.361480 2.134214 7.039709 5.785482 7.827718 5.447586 6.910516 6.848276 8.060915 4.823144 4.099368 9.152649 5.087942 2.783074 5.169686 2.859544 4.192397 6.565543 7.609218 7.482786 9.025425 8.717717 1.106652 4.829451 5.127866 6.743201 7.387413 6.928971 7.290815 8.502267 8.902374 5.592839 4.306580 9.880972 9.638152 9.185718 2.350476 4.741382 9.709035 9.534315 9.090410 8.912521 8.764240 9.610681 1.804573 1.810498 0.000000 C18H24N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:21,22,12,23,17,16,8,9,6,7,10,19,20,15,11,14,18,13,5,4,3,2,1/E:(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:47OOO1NNCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s1s11;s2s11;s13;s14;s15s16;s3s15;s18;s1s19;s19;s20;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3253799 0.1725164 0.1265729 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= 17391 NPrTT= 88126 LenC2= 15038 LenP2D= 46627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1033.70497475781 -1033.69799174824 0.006983009577 -1033.56414204049 0.133849707751 -1033.74837623130 -0.184234190809 -1034.04728804211 -0.298911810816 -1034.08805934208 -0.040771299973 -1034.10407875076 -0.016019408677 -1034.10756131798 -0.003482567221 -1034.10819581421 -0.000634496234 -1034.10824933185 -0.000053517635 -1034.10825376472 -0.000004432868 -1034.10819839160 0.000055373122 -1034.10820307193 -0.000004680330 -1034.10819565140 0.000007420525 -1034.10820412779 -0.000008476391 -1034.10820453593 -0.000000408142 -1034.10820453889 -0.000000002956 -1034.10820453911 -0.000000000219 -1034.10820453924 -0.000000000130 -1034.10820453917 0.000000000066 -1034.10820454 20 1.029054960959e+03 -6.355968549406e+03 2.320017893320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.23D+02 1.23D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.12D+02 2.99D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.21D-01 6.12D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.34D-04 1.70D-03. 83 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.53D-08 1.40D-05. 10 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.41D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.96D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 659 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.862 17.360 259.523 -26.609 14.745 159.502 477.811 20.853 453.618 -111.933 50.189 298.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8052.300S 2017-05-16T12:15:43.000+02:00 -18.82768 -18.80540 -18.72552 -13.98167 -13.98158 -9.98430 -9.98058 -9.97987 -9.97073 -9.96141 -9.92209 -9.91949 -9.91681 -9.91657 -9.91617 -9.91551 -9.91094 -9.91069 -9.90869 -9.90780 -9.90526 -9.90520 -9.88615 -1.01338 -0.98158 -0.91855 -0.85045 -0.81521 -0.79162 -0.75055 -0.71581 -0.70581 -0.68107 -0.67012 -0.65790 -0.65095 -0.61811 -0.60656 -0.57806 -0.56901 -0.55891 -0.55095 -0.51992 -0.50463 -0.48109 -0.46982 -0.46063 -0.45216 -0.43998 -0.42384 -0.41788 -0.41125 -0.40627 -0.40404 -0.40139 -0.38892 -0.38298 -0.38010 -0.37657 -0.37278 -0.36812 -0.36445 -0.36262 -0.35475 -0.34603 -0.34436 -0.34107 -0.33535 -0.33246 -0.32377 -0.32215 -0.31766 -0.30816 -0.29877 -0.29670 -0.28810 -0.28476 -0.28108 -0.27681 -0.23504 -0.20461 -0.20133 -0.18758 -0.15741 -0.15609 -0.08095 -0.04393 -0.03331 0.02693 0.03956 0.06203 0.07776 0.08101 0.08611 0.09340 0.10062 0.10263 0.11407 0.11518 0.11983 0.12638 0.12819 0.13236 0.13599 0.13942 0.14408 0.14606 0.14941 0.15661 0.15857 0.15994 0.16215 0.16828 0.17086 0.17621 0.17837 0.18267 0.18550 0.18829 0.19035 0.19655 0.19975 0.20349 0.20529 0.21047 0.21458 0.22056 0.22107 0.22935 0.23384 0.23921 0.24310 0.25104 0.25604 0.25926 0.26015 0.27223 0.27434 0.28133 0.28585 0.28718 0.28985 0.29478 0.30103 0.31233 0.31502 0.32197 0.32711 0.34121 0.34307 0.34531 0.34995 0.35568 0.36431 0.36657 0.36830 0.37363 0.37593 0.38152 0.38566 0.39409 0.40035 0.40445 0.41057 0.41524 0.42912 0.43006 0.43459 0.44215 0.45484 0.46576 0.46760 0.48139 0.48708 0.49198 0.50090 0.50971 0.51918 0.52970 0.55030 0.55252 0.56676 0.57909 0.58510 0.60044 0.60693 0.62173 0.62609 0.66724 0.68776 0.69202 0.71589 0.73146 0.74004 0.75674 0.78428 0.79490 0.80984 0.82321 0.83404 0.84141 0.85352 0.87268 0.87758 0.88190 0.89336 0.89728 0.91100 0.92614 0.92795 0.94080 0.95421 0.96257 0.97332 0.98014 0.99632 1.00182 1.02383 1.03090 1.03693 1.04523 1.04887 1.05032 1.06527 1.07326 1.08753 1.09887 1.11075 1.11886 1.12038 1.13633 1.14309 1.15731 1.16536 1.16984 1.17679 1.18949 1.19814 1.21398 1.23411 1.24233 1.24855 1.26450 1.28843 1.32136 1.33440 1.38403 1.42238 1.45864 1.52928 1.53852 1.66322 1.69556 1.74407 1.81869 22.31274 22.47232 22.50344 22.51522 22.55373 22.57384 22.58534 22.58726 22.60874 22.62882 22.63110 22.64081 22.66810 22.68979 22.69611 22.74278 22.74958 22.80700 31.53614 31.55635 41.52404 41.56381 41.58084 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255074 -0.265442 -0.260155 -0.081063 -0.063635 -0.335249 -0.346204 -0.388041 -0.380994 -0.465601 0.229636 -0.614176 0.074502 0.181536 0.209818 -0.383998 -0.412348 0.025569 0.104060 0.254032 -0.824485 -0.808349 -0.536999 0.213684 0.188452 0.183421 0.198815 0.202930 0.186563 0.183758 0.202811 0.213759 0.225232 0.220920 0.186009 0.221661 0.243806 0.280306 0.225522 0.225166 0.284552 0.254805 0.247932 0.253242 0.248207 0.224585 0.226523 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 N N C C C C C C C C C C C C C C C C C C -0.255074 -0.265442 -0.260155 -0.081063 -0.063635 0.066887 0.036032 0.001453 0.005575 -0.026609 0.229636 0.014414 0.074502 0.181536 0.209818 -0.140193 -0.132042 0.025569 0.104060 0.254032 -0.089246 -0.052371 0.162316 0.00000 1.21386349e+00 1.57494321e-01 -5.63804943e-01 2.61861955e+02 1.73595976e+01 2.59523032e+02 -2.66092637e+01 1.47450156e+01 1.59501669e+02 -31.9523 -4.8961 -0.0006 0.0002 0.0006 5.0909 12.7560 24.9253 36.4850 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 -28.3217 24.6100 36.4229 58.4647 66.8717 80.4207 97.9801 100.6928 118.3890 132.5297 153.5980 164.1910 187.1774 207.9918 217.0371 235.2912 254.3081 280.0460 288.9467 293.6555 298.1900 307.3926 324.4051 339.9555 347.9565 353.2660 359.8145 384.9696 425.2937 446.4860 483.1553 494.9269 508.0096 546.9143 565.4683 588.0989 611.6088 613.7011 619.8938 648.3770 717.2552 728.0084 751.5828 770.5180 795.4767 816.7214 829.3048 848.7473 873.6876 909.0752 945.6477 976.8636 978.1281 992.9209 1002.1558 1016.1050 1027.0160 1032.4702 1048.3065 1054.7546 1063.3226 1077.2404 1086.7010 1110.7142 1112.2972 1129.7233 1135.5790 1144.0922 1147.8320 1149.7932 1167.2976 1184.7933 1191.8632 1196.0319 1211.8513 1245.3094 1249.5696 1266.4584 1279.9709 1290.6490 1305.2205 1332.5803 1345.2801 1356.9269 1366.1512 1372.8075 1389.7686 1391.9085 1395.8819 1404.2596 1425.8938 1429.1706 1440.1229 1448.3624 1450.1519 1451.6144 1455.1391 1457.8088 1458.4966 1468.7542 1469.0972 1470.9627 1472.8944 1473.0991 1480.6770 1486.6035 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1.0951 1.0702 1.1048 1.0538 2.1720 1.0470 10.5632 8.8137 7.5280 7.7890 1.0700 1.0633 1.0686 1.0657 1.0684 1.0683 1.0325 1.0368 1.0389 1.0724 1.0901 1.0876 1.0893 1.0901 1.0886 1.1043 1.0987 1.0971 1.1009 1.0979 1.0974 1.1001 1.0879 1.0957 0.0013 0.0016 0.0037 0.0068 0.0027 0.0138 0.0214 0.0202 0.0100 0.0453 0.0483 0.0597 0.0711 0.0347 0.0611 0.0417 0.0718 0.1132 0.1798 0.1413 0.1850 0.1582 0.2488 0.2348 0.2447 0.3134 0.2045 0.1723 0.4835 0.6313 0.4404 0.8310 0.6205 0.7620 0.7922 1.0144 1.1558 0.5877 1.0791 1.0451 1.3638 1.9633 1.2958 1.1413 1.5917 1.9138 0.7018 0.6510 1.4689 1.2045 1.3554 0.7744 1.4594 1.1749 1.4873 1.6055 1.5953 0.8923 1.0419 1.0108 1.4470 1.2638 1.3421 1.5406 0.9260 1.9861 1.4445 1.6890 1.4858 1.9865 3.2942 1.2008 1.0137 1.5232 1.7338 3.9919 3.3661 1.6097 1.4580 1.4309 1.3099 1.3535 1.4134 3.4612 1.5715 1.5968 1.5797 2.3999 3.0063 1.5771 3.4589 1.4036 1.6907 1.3375 1.3367 1.3721 1.3825 1.3108 1.3454 1.3852 1.4908 1.3961 1.3680 1.4125 1.3613 2.8281 1.3780 14.8499 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