Gaussian 09 GINC-KIMIK2020 CBGUSER 000033412 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.18329999999986 0 1 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19468.inp" -scrdir="/scratch/" chk=000033412.chk nprocshared=4 mem=7GB #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 000033412 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 8 14 34 9 15 35 13 15 13 14 14 15 8 10 20 21 9 11 22 23 24 25 26 27 17 28 29 18 30 31 13 16 32 33 19 36 37 38 39 40 41 42 43 44 45 46 1.443 1.3862 1.0136 1.4294 1.4118 1.0135 1.3428 1.3428 1.3428 1.3427 1.3428 1.3428 1.5263 1.5308 1.0976 1.0977 1.5262 1.5309 1.0975 1.0979 1.0966 1.0967 1.0969 1.0966 1.5208 1.0962 1.096 1.5208 1.0962 1.0961 1.4909 1.5353 1.097 1.0972 1.5204 1.0969 1.097 1.0947 1.0945 1.0947 1.0947 1.0945 1.0947 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 15 13 13 14 8 8 8 10 10 20 9 9 9 11 11 22 1 1 1 6 6 24 2 2 2 7 7 26 6 6 6 17 17 28 7 7 7 18 18 30 13 13 13 16 16 32 3 3 4 1 1 4 2 2 3 12 12 12 19 19 36 10 10 10 38 38 39 11 11 11 41 41 42 16 16 16 44 44 45 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 34 34 15 35 35 15 14 15 10 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 16 32 33 32 33 33 4 12 12 4 5 5 3 5 5 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 123.7451 119.5138 116.7403 122.8458 120.6303 116.5226 113.3691 113.3657 113.371 112.6732 109.5035 109.2167 109.5172 109.3261 106.4086 112.6757 109.5296 109.2433 109.4923 109.2965 106.4076 110.7744 109.891 109.7909 109.3929 109.1179 107.8167 110.7701 110.0234 110.1241 108.9511 109.2397 107.6663 111.4113 109.8127 109.7698 109.0801 109.3963 107.2754 111.4139 109.8116 109.7618 109.0863 109.3955 107.2765 112.2743 109.3696 109.2148 109.6828 109.6897 106.4372 126.6323 116.6752 116.6924 116.6777 116.685 126.6373 116.6833 116.6921 126.6245 111.9802 109.8377 109.8704 109.2255 109.0584 106.7232 110.983 110.2477 111.0219 108.0899 108.3154 108.0772 110.9816 110.2459 111.0222 108.088 108.3188 108.0785 110.9652 110.9402 110.2926 108.3162 108.1106 108.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 8 8 34 34 15 15 15 35 35 35 9 9 35 35 15 15 13 13 14 14 13 13 15 15 14 14 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 16 16 32 32 33 33 13 13 13 32 32 32 33 33 33 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 6 24 25 6 24 25 4 5 4 5 7 26 27 7 26 27 3 5 3 5 4 12 2 5 3 12 1 5 1 4 2 3 1 24 25 1 24 25 1 24 25 17 28 29 17 28 29 17 28 29 2 26 27 2 26 27 2 26 27 18 30 31 18 30 31 18 30 31 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 4 3 4 3 4 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 177.4536 -61.5542 56.8707 -2.8747 118.1175 -123.4576 -179.993 0.0889 0.3269 -179.5911 177.4556 56.9317 -61.5928 -2.991 -123.5148 117.9606 179.996 -0.0888 0.4254 -179.6593 0.0005 -179.9227 179.913 0.0074 -0.0025 179.9207 -179.9118 -0.0031 179.9183 0.0096 -179.9176 -0.0119 -178.0977 60.6158 -57.1158 59.7565 -61.5299 -179.2616 -56.3997 -177.6862 64.5822 177.3054 56.3422 -61.3622 -60.5566 178.4803 60.7758 55.6694 -65.2938 177.0018 -178.0886 -56.9292 60.4378 59.777 -179.0636 -61.6966 -56.4077 64.7516 -177.8814 177.3112 56.3393 -61.3611 -60.5333 178.4947 60.7944 55.6606 -65.3113 176.9883 60.1251 179.8567 -60.4024 -178.4842 -58.7526 60.9882 -61.4246 58.307 178.0479 60.1229 179.8501 -60.4084 -178.482 -58.7548 60.9867 -61.418 58.3092 178.0508 89.9289 -90.0021 -32.0638 148.0052 -148.1781 31.8908 178.5785 -59.8802 57.2266 -59.6072 61.9341 179.0409 56.9566 178.4979 -64.3953 -60.2902 60.1717 179.9345 177.8171 -61.7211 58.0417 61.5284 -178.0097 -58.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 11572 LenP2D= 35087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.81D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00197 0.00255 0.00302 0.00344 0.00361 0.00424 0.00458 0.00476 0.00493 0.00617 0.00702 0.01101 0.01661 0.01778 0.02256 0.02434 0.02510 0.03082 0.03568 0.03584 0.03625 0.03628 0.03696 0.04347 0.04449 0.04738 0.04819 0.04851 0.04877 0.04905 0.04973 0.05093 0.05367 0.05407 0.05454 0.05519 0.05543 0.05555 0.05581 0.05616 0.05620 0.05744 0.08158 0.08216 0.08278 0.08407 0.08463 0.09181 0.09778 0.10013 0.11989 0.12126 0.12143 0.12225 0.12267 0.12678 0.13603 0.14106 0.15737 0.15851 0.15931 0.15984 0.16000 0.16008 0.16020 0.16033 0.16084 0.16143 0.16172 0.19374 0.20075 0.21443 0.21835 0.21980 0.22110 0.22394 0.22800 0.22945 0.23251 0.25032 0.25103 0.25407 0.26467 0.27593 0.28975 0.29331 0.29386 0.29904 0.30398 0.30446 0.30775 0.31018 0.31469 0.33797 0.33916 0.33967 0.33981 0.34003 0.34015 0.34020 0.34038 0.34052 0.34099 0.34119 0.34144 0.34207 0.34214 0.34278 0.34285 0.34295 0.34311 0.34320 0.34348 0.34396 0.34488 0.34573 0.35097 0.35180 0.37100 0.38955 0.40414 0.45295 0.45396 0.46977 0.49002 0.52584 0.54053 0.55992 0.56636 0.57309 0.61445 RFO step: Lambda=-1.06082043D-08. 1 2 0.00088559 0.00000048 0.00000034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.77729 2.59122 1.92898 2.77781 2.59089 1.92873 2.58461 2.61541 2.58444 2.61584 2.59033 2.59059 2.92519 2.91984 2.09219 2.09543 2.92509 2.91977 2.09506 2.09148 2.08766 2.09162 2.08877 2.09128 2.91750 2.09721 2.09666 2.91803 2.09678 2.09702 2.85283 2.93894 2.08763 2.08716 2.91602 2.09219 2.09240 2.09143 2.08915 2.09053 2.09058 2.08918 2.09128 2.09066 2.09068 2.08938 2.16116 2.10963 2.00957 2.16117 2.11066 2.01006 2.00422 2.00406 1.99356 1.95834 1.88848 1.91415 1.91460 1.91706 1.86885 1.95701 1.91445 1.88669 1.91794 1.91485 1.87063 1.98186 1.88371 1.88572 1.90239 1.92269 1.88480 1.98400 1.88665 1.88337 1.90048 1.92246 1.88415 1.96714 1.91232 1.90421 1.91044 1.91018 1.85624 1.96622 1.90429 1.91306 1.90919 1.91160 1.85622 1.94482 1.90032 1.89980 1.90578 1.90815 1.90458 2.18411 2.04863 2.04989 2.02631 2.06663 2.19024 2.02689 2.06613 2.19016 1.95683 1.89813 1.89903 1.92002 1.91940 1.86809 1.93567 1.94621 1.93817 1.88125 1.87761 1.88217 1.93859 1.94650 1.93379 1.88209 1.87844 1.88174 1.93871 1.93835 1.94063 1.88006 1.88173 1.88178 -1.43875 0.67223 2.70624 1.61809 -2.55412 -0.52011 3.10013 -0.04464 0.03889 -3.10588 1.39793 -0.71407 -2.74763 -1.68619 2.48499 0.45144 -3.12297 0.02242 -0.03585 3.10955 0.00251 -3.10215 -3.13454 0.00294 -0.00379 3.10084 3.13802 -0.00014 -3.13333 0.00476 3.13114 -0.00626 3.10335 1.00289 -1.06219 0.98866 -1.11180 3.10630 -1.04426 3.13847 1.07339 -3.13012 1.02126 -1.00443 -1.03052 3.12086 1.09517 1.01914 -1.11267 -3.13836 -3.11482 -1.01058 1.05243 1.03235 3.13659 -1.08358 -1.00185 1.10238 -3.11779 3.10093 0.97706 -1.04907 -1.04823 3.11108 1.08496 1.00428 -1.11960 3.13746 1.04514 -3.14130 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0.00009 -0.00008 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00009 -0.00007 -0.00009 -0.00032 -0.00032 -0.00032 -0.00033 -0.00030 -0.00030 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00000 -0.00008 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00053 0.00053 0.00056 0.00026 0.00026 0.00029 -0.00013 -0.00015 0.00012 0.00010 -0.00001 0.00007 0.00007 0.00033 0.00042 0.00041 0.00016 0.00021 -0.00017 -0.00011 -0.00004 -0.00002 0.00001 -0.00005 0.00007 0.00005 -0.00003 -0.00001 -0.00005 -0.00007 0.00004 0.00010 0.00020 0.00019 0.00018 0.00022 0.00021 0.00020 0.00024 0.00024 0.00022 0.00022 0.00020 0.00019 0.00017 0.00015 0.00014 0.00018 0.00016 0.00015 -0.00047 -0.00052 -0.00055 -0.00055 -0.00060 -0.00062 -0.00050 -0.00055 -0.00058 -0.00125 -0.00122 -0.00122 -0.00119 -0.00115 -0.00115 -0.00121 -0.00117 -0.00117 0.00023 0.00020 0.00021 0.00025 0.00023 0.00024 0.00023 0.00020 0.00021 -0.00008 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00009 -0.00006 -0.00009 -0.00033 -0.00031 -0.00031 -0.00029 -0.00033 -0.00032 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00008 0.00007 0.00007 0.00009 0.00009 0.00009 0.00011 0.00011 0.00010 0.00009 0.00009 0.00008 2.77731 2.59122 1.92897 2.77781 2.59088 1.92873 2.58462 2.61541 2.58444 2.61584 2.59031 2.59058 2.92519 2.91983 2.09219 2.09544 2.92512 2.91978 2.09507 2.09149 2.08768 2.09161 2.08876 2.09129 2.91751 2.09721 2.09666 2.91804 2.09680 2.09702 2.85283 2.93897 2.08763 2.08716 2.91601 2.09219 2.09240 2.09144 2.08916 2.09054 2.09058 2.08919 2.09129 2.09066 2.09068 2.08938 2.16109 2.10968 2.00957 2.16109 2.11070 2.01008 2.00422 2.00406 1.99355 1.95835 1.88843 1.91417 1.91461 1.91709 1.86884 1.95705 1.91446 1.88665 1.91798 1.91484 1.87061 1.98188 1.88371 1.88571 1.90238 1.92266 1.88483 1.98401 1.88664 1.88341 1.90041 1.92250 1.88414 1.96713 1.91234 1.90423 1.91045 1.91014 1.85623 1.96622 1.90431 1.91305 1.90915 1.91163 1.85622 1.94480 1.90034 1.89979 1.90577 1.90817 1.90460 2.18410 2.04862 2.04990 2.02634 2.06659 2.19025 2.02693 2.06608 2.19017 1.95684 1.89811 1.89903 1.92002 1.91941 1.86811 1.93567 1.94621 1.93817 1.88124 1.87763 1.88217 1.93862 1.94651 1.93375 1.88209 1.87845 1.88174 1.93871 1.93834 1.94063 1.88006 1.88173 1.88179 -1.43822 0.67276 2.70680 1.61835 -2.55385 -0.51982 3.10000 -0.04479 0.03901 -3.10578 1.39791 -0.71400 -2.74756 -1.68585 2.48541 0.45186 -3.12281 0.02264 -0.03602 3.10943 0.00248 -3.10217 -3.13453 0.00289 -0.00373 3.10089 3.13799 -0.00014 -3.13338 0.00469 3.13118 -0.00616 3.10354 1.00309 -1.06202 0.98888 -1.11158 3.10650 -1.04401 3.13871 1.07361 -3.12990 1.02146 -1.00424 -1.03035 3.12101 1.09531 1.01932 -1.11251 -3.13821 -3.11529 -1.01110 1.05189 1.03181 3.13599 -1.08420 -1.00235 1.10183 -3.11836 3.09968 0.97584 -1.05029 -1.04942 3.10993 1.08380 1.00307 -1.12077 3.13629 1.04536 -3.14109 -1.04148 -3.10493 -1.00820 1.09141 -1.07695 1.01978 3.11940 1.03792 3.13794 -1.04898 -3.12417 -1.02415 1.07211 -1.09610 1.00392 3.10019 1.52514 -1.58241 -0.57790 2.59774 -2.65238 0.52326 -3.13939 -1.01229 1.01683 -1.03955 1.08755 3.11668 1.04305 -3.11304 -1.08392 -1.04664 1.04538 3.14087 3.12201 -1.06915 1.02634 1.06863 -3.12253 -1.02705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005483 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.907380e-08 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 8 14 34 9 15 35 13 15 13 14 14 15 8 10 20 21 9 11 22 23 24 25 26 27 17 28 29 18 30 31 13 16 32 33 19 36 37 38 39 40 41 42 43 44 45 46 1.4697 1.3712 1.0208 1.47 1.371 1.0206 1.3677 1.384 1.3676 1.3842 1.3707 1.3709 1.5479 1.5451 1.1071 1.1089 1.5479 1.5451 1.1087 1.1068 1.1047 1.1068 1.1053 1.1067 1.5439 1.1098 1.1095 1.5442 1.1096 1.1097 1.5097 1.5552 1.1047 1.1045 1.5431 1.1071 1.1072 1.1067 1.1055 1.1063 1.1063 1.1055 1.1067 1.1063 1.1063 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 9 9 15 13 13 14 8 8 8 10 10 20 9 9 9 11 11 22 1 1 1 6 6 24 2 2 2 7 7 26 6 6 6 17 17 28 7 7 7 18 18 30 13 13 13 16 16 32 3 3 4 1 1 4 2 2 3 12 12 12 19 19 36 10 10 10 38 38 39 11 11 11 41 41 42 16 16 16 44 44 45 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 34 34 15 35 35 15 14 15 10 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 16 32 33 32 33 33 4 12 12 4 5 5 3 5 5 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 123.8252 120.873 115.1397 123.8259 120.9318 115.1678 114.8335 114.8242 114.2225 112.2048 108.2019 109.6729 109.6986 109.8396 107.077 112.1286 109.6902 108.0996 109.8901 109.7131 107.1794 113.5522 107.9286 108.0439 108.9992 110.1618 107.991 113.6749 108.0969 107.9094 108.8894 110.149 107.9537 112.7089 109.5679 109.1031 109.4601 109.4451 106.3549 112.6559 109.1077 109.6101 109.3885 109.5265 106.3538 111.4297 108.8805 108.8507 109.1932 109.3292 109.1242 125.1406 117.3777 117.4498 116.0989 118.4095 125.4913 116.1324 118.3805 125.4867 112.1181 108.7548 108.8066 110.0089 109.9738 107.0338 110.906 111.5094 111.0488 107.7878 107.5793 107.8403 111.073 111.526 110.7979 107.836 107.627 107.8157 111.0797 111.0591 111.19 107.7192 107.8154 107.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 34 34 34 8 8 34 34 15 15 15 35 35 35 9 9 35 35 15 15 13 13 14 14 13 13 15 15 14 14 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 16 16 32 32 33 33 13 13 13 32 32 32 33 33 33 12 12 12 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 24 25 6 24 25 4 5 4 5 7 26 27 7 26 27 3 5 3 5 4 12 2 5 3 12 1 5 1 4 2 3 1 24 25 1 24 25 1 24 25 17 28 29 17 28 29 17 28 29 2 26 27 2 26 27 2 26 27 18 30 31 18 30 31 18 30 31 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 4 3 4 3 4 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 -82.4343 38.516 155.056 92.7095 -146.3402 -29.8002 177.6243 -2.5578 2.228 -177.9541 80.0954 -40.9135 -157.4273 -96.6114 142.3797 25.8658 -178.9329 1.2848 -2.0538 178.1639 0.144 -177.7399 -179.5961 0.1687 -0.2173 177.6652 179.7955 -0.0078 -179.5267 0.2725 179.4012 -0.3587 177.8087 57.4616 -60.8592 56.6459 -63.7012 177.978 -59.8316 179.8213 61.5005 -179.3427 58.514 -57.5497 -59.0445 178.8123 62.7486 58.3922 -63.7511 -179.8148 -178.466 -57.902 60.3 59.1495 179.7134 -62.0845 -57.4021 63.1619 -178.6361 177.6702 55.9812 -60.1075 -60.059 178.252 62.1634 57.5408 -64.1482 179.7632 59.8818 -179.983 -59.6843 -177.9142 -57.7791 62.5196 -61.7176 58.4175 178.7163 59.4726 179.7935 -60.0981 -178.9977 -58.6768 61.4315 -62.7968 57.5241 177.6324 87.4028 -90.6473 -33.0936 148.8562 -151.9511 29.9988 -179.8773 -58.003 58.2569 -59.5647 62.3096 178.5695 59.7577 -178.368 -62.1081 -59.9733 59.8909 179.9536 178.872 -61.2639 58.7989 61.2229 -178.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667440 0.000000 4.067206 2.344971 0.000000 2.322841 4.092936 2.399592 0.000000 2.322993 2.345070 2.399516 2.399483 0.000000 2.444232 6.496356 6.413029 4.746541 4.291125 0.000000 6.477559 2.433082 4.761239 6.420707 4.293700 7.742674 0.000000 1.442966 4.970970 5.014461 3.680413 2.790772 1.526347 6.301385 0.000000 4.952603 1.429423 3.680753 5.014184 2.790249 6.307046 1.526222 4.832797 0.000000 3.812076 7.218728 7.544904 6.133030 5.246602 1.530758 8.033516 2.544455 6.734948 0.000000 7.188982 3.799624 6.141204 7.541211 5.238575 8.019388 1.530901 6.712830 2.544508 8.018521 0.000000 4.736059 4.758083 2.413174 2.413370 4.171890 7.154882 7.169814 6.069303 6.069392 8.544642 8.552018 0.000000 3.513586 3.538039 1.342823 1.342792 2.681012 5.956531 5.968918 4.738993 4.739092 7.263485 7.267176 1.490878 0.000000 1.386194 3.538049 2.681013 1.342681 1.342754 3.773389 5.627432 2.495183 4.131502 5.026311 6.573026 3.613037 2.244097 0.000000 3.513751 1.411777 1.342819 2.681160 1.342803 5.624159 3.783219 4.132061 2.495082 6.582100 5.028758 3.613077 2.244282 2.244235 0.000000 5.438863 5.458591 3.257790 3.258664 4.960631 7.791613 7.782993 6.757073 6.756520 9.188800 9.161566 1.535305 2.512986 4.404976 4.404537 0.000000 4.964075 8.707782 8.887319 7.257598 6.661480 2.521101 9.547095 3.888974 8.252710 1.520847 9.488318 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4.675858 8.294540 1.097860 6.830915 2.153863 8.656464 2.158649 7.157022 6.061141 5.961252 4.003060 7.574058 10.174808 2.724073 8.875723 8.764050 8.903253 1.758000 0.000000 2.088419 4.755890 5.077525 4.052645 2.804443 2.154968 5.877060 1.096623 4.476887 2.790045 6.201169 6.346971 4.970237 2.819141 4.086394 6.855541 4.206405 7.693542 8.311796 2.492740 3.058970 6.599156 6.307669 0.000000 2.087245 4.686181 5.028804 4.033274 2.743786 2.151516 5.821526 1.096718 4.400714 2.758277 6.160660 6.322857 4.937854 2.787850 4.026040 7.192429 4.155763 7.677785 8.591396 3.059347 2.504856 6.304591 6.497335 1.772385 0.000000 4.662026 2.078530 4.028814 5.021266 2.736306 5.820570 2.149426 4.392999 1.096936 6.176937 2.754327 6.316624 4.931763 4.018010 2.782748 6.835831 7.694236 4.152129 8.311401 6.297291 6.492551 3.058094 2.504042 3.821540 4.130124 0.000000 4.737193 2.079550 4.048893 5.073097 2.799688 5.883068 2.152911 4.474938 1.096641 6.224240 2.786321 6.343583 4.966163 4.081790 2.814695 7.217857 7.717541 4.202915 8.627131 6.599008 6.310334 2.491803 3.057982 4.297423 3.826785 1.770880 0.000000 4.092309 7.005685 7.537729 6.340130 5.205582 2.163903 7.641378 2.764176 6.411299 1.096226 7.541311 8.713811 7.381012 5.165742 6.498292 9.499519 2.145847 8.987937 10.871019 3.068455 2.525158 8.205477 8.373052 3.105926 2.524039 5.971423 5.757230 0.000000 4.136278 7.120457 7.636080 6.406370 5.299969 2.163199 7.747938 2.802550 6.528676 1.096014 7.631591 8.790344 7.463163 5.237975 6.601930 9.307383 2.149735 9.057961 10.710064 2.497345 3.065862 8.497522 8.294060 2.600729 3.120779 5.827421 6.139535 1.765375 0.000000 6.969887 4.079455 6.342101 7.526231 5.191772 7.619998 2.163959 6.381493 2.764206 7.534612 1.096152 8.713017 7.377371 6.482026 5.163036 9.206075 8.985166 2.145866 10.641510 8.179234 8.351211 3.068210 2.525019 5.726240 5.948038 2.519668 3.102090 7.149789 7.022016 0.000000 7.088351 4.123430 6.409329 7.627024 5.287814 7.731736 2.163271 6.502821 2.802541 7.630130 1.096078 8.792212 7.461366 6.588038 5.235997 9.549414 9.061251 2.149765 10.945633 8.477251 8.277310 2.497105 3.065860 6.113432 5.806221 3.116731 2.596554 7.026845 7.334253 1.765381 0.000000 5.542378 4.769238 2.538831 3.264603 4.652634 7.969488 7.092035 6.807291 6.153025 9.308523 8.542499 1.097029 2.123930 4.327564 3.845747 2.166842 10.471500 9.559610 2.775094 8.104643 7.922344 6.985585 7.066013 7.089107 6.920026 6.566382 6.433088 9.377707 9.564469 8.830183 8.787285 0.000000 4.746951 5.564738 3.263738 2.535709 4.650353 7.061333 7.991018 6.149472 6.806095 8.512803 9.325497 1.097199 2.122092 3.842720 4.326262 2.167057 9.504904 10.510766 2.754541 7.080458 6.888108 8.018455 8.073139 6.585479 6.422849 7.047115 6.942674 8.702483 8.876311 9.484476 9.470864 1.757414 0.000000 1.013592 5.544196 4.612931 2.462768 3.226454 2.543399 7.456538 2.133202 5.932044 4.058075 8.199348 4.775536 3.791845 2.052630 4.294457 5.412495 4.956296 9.686529 6.632551 2.529039 2.512740 7.908364 7.844790 2.838986 2.863476 5.648879 5.724019 4.482224 4.499773 7.974123 8.096976 5.672970 4.584986 0.000000 5.539758 1.013515 2.484710 4.635085 3.244429 7.472651 2.548856 5.948445 2.132304 8.228100 4.063062 4.795951 3.814037 4.314751 2.073217 5.433526 9.712975 4.963595 6.685113 7.916698 7.856708 2.536221 2.520733 5.741451 5.672006 2.864302 2.838969 8.010121 8.128863 4.485970 4.503259 4.605481 5.692557 6.360297 0.000000 5.768698 5.014999 3.066018 3.700101 4.912149 8.121891 7.201058 6.967587 6.317449 9.432738 8.596781 2.168711 2.766461 4.629097 4.173419 1.096885 10.609557 9.565793 2.147805 7.992728 8.353775 7.402241 6.864670 6.913864 7.370134 6.384008 6.921073 9.717527 9.440851 8.634548 9.089242 2.512681 3.073849 5.905493 4.873661 0.000000 4.979653 5.753022 3.670077 3.051784 4.880601 7.202860 8.063190 6.295003 6.928272 8.617258 9.348202 2.169236 2.746622 4.150300 4.594931 1.097029 9.627189 10.491014 2.145773 6.920700 7.354539 8.363398 7.872538 6.361182 6.876672 6.846229 7.371701 9.037931 8.708899 9.272350 9.725415 3.074127 2.529632 4.842718 5.892111 1.760435 0.000000 5.134614 9.111385 9.129980 7.364622 6.989274 2.780931 10.068891 4.216573 8.741675 2.168767 10.071292 9.733538 8.622329 6.486411 8.325036 10.206169 1.094657 11.523708 11.439902 2.574558 3.071154 10.754267 10.606608 4.432421 4.724649 8.105380 8.315978 3.064825 2.507288 9.502922 9.740116 10.620556 9.561877 4.988160 10.105780 10.561336 9.465772 0.000000 5.892752 9.309610 9.700432 8.208590 7.399540 3.472165 9.905178 4.695693 8.709083 2.159383 9.679413 10.619469 9.382952 7.158436 8.730948 11.242332 1.094464 11.071236 12.551408 3.764419 3.734626 10.555527 10.562726 4.885852 4.831641 8.125501 8.141943 2.474354 2.476217 9.137660 9.202601 11.403555 10.508544 5.976390 10.322185 11.525615 10.610474 1.772044 0.000000 5.099908 9.018693 9.046391 7.307540 6.916060 2.783725 9.982396 4.190759 8.650233 2.169266 9.997688 9.664812 8.551010 6.427844 8.240877 10.383438 1.094673 11.463128 11.592832 3.137802 2.532932 10.519580 10.664649 4.746824 4.350191 8.206378 8.032623 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0.000000 4.798019 4.797306 2.459408 2.460268 4.266099 6.817076 6.816884 6.166527 6.166671 8.277402 8.281721 0.000000 3.560345 3.560449 1.367717 1.367625 2.757088 5.488260 5.477284 4.824133 4.824473 6.892784 6.889461 1.509651 0.000000 1.371216 3.565861 2.739492 1.384241 1.370743 3.319132 4.645514 2.506752 4.209751 4.689698 5.751943 3.705523 2.318647 0.000000 3.566279 1.371041 1.384015 2.739627 1.370882 4.693647 3.301649 4.210717 2.506853 5.780469 4.681501 3.704890 2.318654 2.302216 0.000000 5.488998 5.454413 3.276951 3.308077 5.017569 7.165647 7.153139 6.819650 6.797465 8.657672 8.656900 1.555218 2.532460 4.476774 4.455442 0.000000 5.095057 6.949392 7.745525 6.963504 5.550924 2.571527 5.348805 3.949161 6.272029 1.543876 5.060714 9.145046 7.809741 5.774501 6.653162 9.300847 0.000000 6.835909 5.095927 6.959257 7.691253 5.479263 5.269468 2.570937 6.111586 3.947690 4.909265 1.544156 9.139640 7.787536 6.573558 5.749270 9.299582 4.579976 0.000000 6.872675 6.842068 4.638626 4.663027 6.520888 8.633260 8.628020 8.253214 8.232714 10.143778 10.147468 2.570408 3.906452 5.924863 5.906961 1.543091 10.773289 10.782619 0.000000 2.742018 4.580034 4.981112 4.228626 2.894287 1.107140 3.798485 2.166230 4.359952 2.183202 4.330456 6.350968 5.000415 3.068292 3.999237 6.595794 2.812368 4.517518 8.100928 0.000000 2.789981 6.156085 6.104464 4.663158 4.121199 1.108851 5.579534 2.186633 6.057631 2.186294 6.013898 6.929851 5.747036 3.713893 5.340214 7.118460 2.810117 6.054325 8.512061 1.782226 0.000000 6.066408 2.787351 4.653121 6.052915 4.051944 5.525494 1.108660 5.942756 2.186667 5.919609 2.186769 6.917939 5.720972 5.268963 3.682322 7.074907 6.061180 2.823148 8.481098 4.517722 6.282694 0.000000 4.479322 2.748332 4.234584 4.939134 2.815792 3.745777 1.106761 4.218315 2.164563 4.227082 2.183074 6.358088 4.990025 3.925391 3.047503 6.613516 4.541958 2.799766 8.126605 2.761033 4.539951 1.782943 0.000000 2.092848 4.493899 4.922483 4.008698 2.538649 2.174865 4.473854 1.104744 4.228109 2.781687 4.870388 6.338227 4.903054 2.673829 3.858522 7.131129 4.220037 5.654180 8.595768 2.510327 3.092747 5.471629 3.844409 0.000000 2.095894 6.075791 6.019835 4.411462 3.851755 2.191414 6.069594 1.106840 5.960847 2.827616 6.436780 6.867432 5.615473 3.348729 5.208043 7.573006 4.265410 6.976160 8.937306 3.089786 2.537136 7.008884 5.278975 1.789107 0.000000 4.530199 2.095689 4.014631 4.942920 2.572356 4.628531 2.173827 4.277859 1.105328 5.006644 2.782153 6.344535 4.914367 3.887969 2.689038 7.133873 5.886346 4.210106 8.594967 4.065192 5.641277 3.092194 2.503511 3.394338 5.175775 0.000000 6.092397 2.094264 4.410749 6.027738 3.864305 6.170473 2.191070 5.984580 1.106659 6.521498 2.821360 6.865779 5.618064 5.220080 3.353199 7.531658 7.155820 4.269096 8.896519 5.426991 7.131607 2.540805 3.088297 5.162537 6.931386 1.789010 0.000000 4.183525 7.060884 7.619569 6.432391 5.239824 2.183496 6.051161 2.800176 6.484679 1.109796 5.880894 8.840626 7.492099 5.207535 6.553121 9.293050 2.181017 5.921647 10.740946 3.098963 2.544630 6.980244 5.277056 3.110742 2.605931 5.781627 7.389390 0.000000 4.148289 5.739366 6.749234 6.119004 4.340325 2.177261 4.463875 2.785103 4.940234 1.109505 4.149917 8.387741 6.930428 4.764865 5.513590 8.889458 2.180606 4.340780 10.408078 2.527784 3.097307 5.445050 3.853034 2.540196 3.149393 4.265476 5.767295 1.776541 0.000000 5.740108 4.143079 6.125632 6.757767 4.338080 4.595613 2.177336 4.931186 2.771277 4.256664 1.109569 8.401436 6.940097 5.516459 4.765864 8.916491 4.621613 2.180167 10.435019 4.060492 5.621784 3.097500 2.537298 4.170047 5.727028 2.526876 3.120848 5.125940 3.351884 0.000000 7.053705 4.189634 6.438035 7.619862 5.236963 6.126934 2.183935 6.469908 2.812050 5.930024 1.109697 8.846099 7.496048 6.549681 5.210538 9.272702 6.102406 2.182046 10.722890 5.403430 7.095170 2.535244 3.099102 5.710698 7.353607 3.134048 2.613196 6.857268 5.094568 1.776501 0.000000 5.611866 4.810754 2.582823 3.312851 4.751523 7.626109 7.055290 6.920123 6.248972 9.029442 8.534569 1.104727 2.139818 4.425347 3.936976 2.183755 9.921784 9.495219 2.805006 7.109810 7.841991 7.087687 6.759288 6.947381 7.645163 6.498849 6.793104 9.623285 9.031005 8.700376 8.974614 0.000000 4.797398 5.621818 3.321995 2.569627 4.750589 7.028330 7.614259 6.239132 6.926512 8.511654 9.023277 1.104478 2.139249 3.928696 4.431202 2.185332 9.466504 9.890232 2.808555 6.724119 7.055312 7.818205 7.091434 6.500771 6.785406 6.960467 7.660413 8.951303 8.686023 9.035870 9.630184 1.799937 0.000000 1.020771 5.563943 4.621666 2.435172 3.251361 3.117895 6.275452 2.177509 6.027179 4.490429 7.151331 4.786421 3.792371 2.027675 4.329393 5.419685 5.641064 7.761464 6.680255 3.469622 3.041243 6.977011 5.404764 2.975043 2.394426 5.529710 7.061556 4.625713 4.912928 6.740792 8.060512 5.694054 4.580104 0.000000 5.564280 1.020642 2.435930 4.622269 3.251242 6.335348 3.147389 6.027948 2.178264 7.190141 4.506977 4.786271 3.793223 4.329451 2.027723 5.373764 7.873253 5.675984 6.639042 5.497112 7.065326 3.080256 3.510910 5.495590 7.045834 2.965363 2.380750 8.067484 6.736400 4.911814 4.636051 4.599343 5.708032 6.355765 0.000000 5.778200 4.950549 3.033102 3.713803 4.909440 7.179676 6.548262 6.983431 6.286410 8.605435 8.076988 2.179830 2.752768 4.653438 4.159935 1.107137 9.138840 8.676531 2.185407 6.464520 7.214749 6.328280 6.090343 7.205442 7.848327 6.776363 6.960612 9.347973 8.772288 8.457590 8.638703 2.518684 3.090832 5.880272 4.754484 0.000000 5.004499 5.737668 3.679824 3.080904 4.913035 6.552836 7.144783 6.321486 6.957434 8.070992 8.590529 2.180589 2.755638 4.193761 4.629580 1.107248 8.652090 9.106546 2.185040 6.046860 6.364825 7.132234 6.457235 6.785342 7.027474 7.219984 7.804526 8.666861 8.425259 8.803130 9.314920 3.090425 2.520095 4.826448 5.826340 1.780437 0.000000 5.252771 6.391969 7.322539 6.840847 5.286406 2.837129 4.586990 4.270788 5.695217 2.197237 4.325351 8.852576 7.523995 5.682451 6.226807 8.916407 1.106738 3.679579 10.398787 2.626473 3.171658 5.178886 3.799131 4.440864 4.825692 5.485831 6.551718 3.107318 2.542843 4.097826 5.380672 9.579822 9.293525 5.889128 7.252992 8.633177 8.321909 0.000000 6.026627 7.698902 8.679190 7.969087 6.426050 3.535839 5.918533 4.765726 6.863256 2.203944 5.351820 10.174932 8.806708 6.731814 7.519319 10.372608 1.105531 4.755976 11.855522 3.827420 3.826596 6.648599 5.252727 4.904217 4.956507 6.431193 7.649749 2.526400 2.530050 4.835220 6.303282 10.921109 10.497886 6.588063 8.625687 10.190295 9.744610 1.787353 0.000000 5.276579 7.602814 8.129883 7.117792 6.046358 2.837574 6.146590 4.278829 7.081130 2.198688 6.012938 9.277740 8.040470 6.055298 7.163396 9.311992 1.106263 5.462071 10.724466 3.176283 2.623988 6.777764 5.239929 4.791782 4.487987 6.737692 8.022183 2.550347 3.107897 5.650138 7.080290 10.136167 9.536262 5.645674 8.505333 9.211426 8.558178 1.785568 1.787566 0.000000 7.460641 5.280780 7.107664 8.053870 5.957628 6.009273 2.835524 6.891396 4.285249 5.805488 2.199257 9.260837 8.004652 7.060566 6.021775 9.280764 5.365175 1.106286 10.707867 5.141466 6.705625 2.636738 3.154253 6.491004 7.818148 4.789861 4.508262 6.856110 5.336049 3.107902 2.553740 9.569699 10.092122 8.361179 5.693859 8.553646 9.131893 4.361558 5.600545 6.133487 0.000000 7.607955 6.027609 7.967724 8.637974 6.371195 5.876894 3.535587 6.730937 4.764647 5.242927 2.204413 10.173787 8.791493 7.457451 6.713530 10.377872 4.811495 1.105549 11.869457 5.268915 6.674719 3.835445 3.819100 6.227455 7.493067 4.897686 4.957233 6.153845 4.596854 2.531367 2.526296 10.524796 10.896359 8.535659 6.615786 9.772120 10.171054 4.024320 4.729913 5.747173 1.787550 0.000000 6.233282 5.248893 6.833497 7.248786 5.187445 4.435594 2.836360 5.468237 4.259660 4.073340 2.196051 8.845938 7.493802 6.116984 5.646654 8.937232 3.587242 1.106656 10.432572 3.707187 5.122074 3.193241 2.612852 5.180680 6.306012 4.412604 4.820181 5.114487 3.696505 2.538744 3.106960 9.321647 9.534123 7.098205 5.927399 8.384689 8.621759 2.619486 3.865484 4.404549 1.786064 1.787618 0.000000 6.919381 7.482390 5.186958 4.767610 6.893045 8.845399 9.309688 8.355075 8.856996 10.380837 10.801506 2.834870 4.232646 6.113630 6.429356 2.198434 11.089301 11.463896 1.106328 8.439347 8.656540 9.264685 8.751782 8.764845 8.922285 9.103288 9.562419 10.878185 10.696243 10.995560 11.417861 3.173562 2.622308 6.579976 7.366171 3.110765 2.548153 10.816706 12.176366 10.988664 11.469092 12.533471 11.060436 0.000000 7.500039 6.895127 4.748299 5.200475 6.890476 9.321101 8.858618 8.868318 8.338347 10.803243 10.396416 2.833906 4.230604 6.438763 6.098636 2.198183 11.474708 11.124361 1.106341 8.744706 9.301727 8.658906 8.483881 9.095145 9.584500 8.754346 8.884520 11.430334 10.972795 10.720042 10.871346 2.617253 3.176097 7.390508 6.548129 2.548589 3.110376 11.059087 12.537405 11.506799 11.012818 12.211010 10.876229 1.786895 0.000000 7.505037 7.458724 5.380676 5.415353 7.177235 9.052649 9.040174 8.839344 8.807427 10.553414 10.553642 3.535741 4.724829 6.606729 6.580311 2.199316 11.044009 11.055075 1.105653 8.475532 8.848721 8.799874 8.505714 9.244423 9.544923 9.241826 9.483525 11.184666 10.880366 10.914082 11.151606 3.818764 3.822441 7.299372 7.236598 2.534464 2.534306 10.621035 12.135369 10.924145 10.898483 12.152446 10.670134 1.787433 1.787475 0.000000 0.4377232 0.1838040 0.1469575 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 228 228 229 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12262 LenP2D= 37693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.94D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -821.865381456403 -822.003669076776 -0.138287620372 -822.347969552674 -0.344300475898 -822.352167914581 -0.004198361907 -822.357132156569 -0.004964241989 -822.357549150974 -0.000416994405 -822.357589102834 -0.000039951860 -822.357591253985 -0.000002151151 -822.357626707239 -0.000035453254 -822.357627111847 -0.000000404608 -822.357626989376 0.000000122471 -822.357627216629 -0.000000227253 -822.357627221773 -0.000000005144 -822.357627221988 -0.000000000216 -822.357627222047 -0.000000000059 -822.357627222020 0.000000000027 -822.357627222 16 8.193645471471e+02 -4.717805387391e+03 1.673419084847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02815864e+00 5.67397547e-02 1.66572394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017018929 -0.011932843 -0.002203023 -0.034452248 0.030307616 -0.002416583 -0.014226418 -0.014766663 -0.001473420 -0.016519801 0.013204582 -0.000968568 0.020239400 -0.002993008 0.001085030 -0.000752753 -0.001750228 -0.000314114 0.000208887 0.001331007 0.000381881 0.007797198 0.002321966 0.000451427 0.015271846 -0.004042696 0.001741233 -0.004589924 0.000170042 -0.000399225 -0.004807170 -0.000315129 -0.000591207 -0.006885512 0.000376949 -0.005701209 -0.032600283 0.000246069 -0.006850232 0.034155684 0.043145057 0.006027559 0.040339745 -0.055691627 0.003427891 0.001405118 0.000148185 0.002483632 0.004950753 0.002372959 0.000712613 0.005077851 -0.002223346 0.000212165 -0.003593935 -0.000294243 0.001232149 -0.002780353 0.004015788 0.006444132 -0.001810171 0.003672013 -0.006898065 -0.001474214 -0.004048191 -0.006916171 -0.003120373 -0.003559752 0.006400844 0.003794025 -0.005624370 0.004780345 0.003903487 -0.005678437 -0.003531481 0.003341279 0.005783553 0.004357254 0.005110253 0.005694568 -0.004178712 0.002815199 -0.005455761 -0.005008958 0.002415646 -0.004724316 0.005874458 0.001693801 0.005532932 0.005488840 0.003445400 0.004719788 -0.005328384 -0.000583762 -0.006400169 -0.000669795 -0.000686266 0.006391781 -0.000176229 -0.005646795 0.003633276 -0.000463346 -0.005276369 -0.003523613 -0.000631093 0.003687780 -0.005674061 0.002396735 0.003967431 0.005345429 0.002701599 -0.002678625 0.004759607 0.004943865 0.007043152 0.003165039 0.000419011 -0.001977597 0.003933904 -0.005725338 -0.001579671 -0.004840881 -0.005317585 0.007054054 -0.003096400 0.000963099 -0.002983700 -0.003984863 0.005268839 -0.003165164 0.005714727 -0.003667565 -0.003488858 -0.005207042 -0.004071231 -0.005019098 -0.000159197 0.005706933 0.055691627 0.010370693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.373933887980 -822.373970240089 -0.000036352109 -822.373764909251 0.000205330838 -822.373764974829 -0.000000065577 -822.373765404333 -0.000000429504 -822.373765568863 -0.000000164530 -822.373765586355 -0.000000017491 -822.373765586709 -0.000000000354 -822.373765586713 -0.000000000004 -822.373765586754 -0.000000000041 -822.373765587 10 8.182016484608e+02 -4.821976811673e+03 1.726328508352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 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 -14.017432 -14.017411 -13.983595 -13.978221 -13.978129 -9.994140 -9.994081 -9.960960 -9.929417 -9.929098 -9.893560 -9.893243 -9.889004 -9.888048 -9.884311 -9.882888 -9.882621 -9.882403 -9.874286 -0.933078 -0.875090 -0.844732 -0.797409 -0.779305 -0.716287 -0.713263 -0.701971 -0.659541 -0.654002 -0.628691 -0.598371 -0.585068 -0.566715 -0.540700 -0.521611 -0.519645 -0.511208 -0.498828 -0.491536 -0.435053 -0.426437 -0.416638 -0.414867 -0.405753 -0.404782 -0.390140 -0.386622 -0.377647 -0.375273 -0.364180 -0.358726 -0.351812 -0.344014 -0.337265 -0.323934 -0.320344 -0.316013 -0.310278 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15910 0.83119 0.82137 0.70768 0.96685 0.96977 1.18785 0.08837 0.12483 0.46981 1.15910 0.83119 0.82131 0.70726 0.96731 0.97007 1.18727 0.08926 0.12506 0.46895 1.15972 0.83034 0.88183 0.73925 0.94678 1.07513 0.92145 0.00426 0.22443 0.32523 1.15972 0.83034 0.88217 0.73863 0.94657 1.07589 0.92034 0.00345 0.22734 0.32347 1.15962 0.83045 0.87485 0.72266 1.12194 0.90278 0.94580 0.29476 -0.08471 0.34245 1.17431 0.81423 0.72763 0.60225 0.86212 0.92670 0.86519 0.05981 0.19729 0.10246 1.17431 0.81423 0.72744 0.60298 0.86082 0.92822 0.86590 0.05535 0.19768 0.10566 1.17432 0.81424 0.73257 0.63558 0.75601 0.96331 0.91272 0.05407 0.21396 0.13321 1.17432 0.81424 0.73285 0.63456 0.75614 0.95903 0.91585 0.05190 0.21295 0.13811 1.17430 0.81430 0.72392 0.60966 0.85876 0.91702 0.87557 0.08050 0.18506 0.10030 1.17430 0.81430 0.72389 0.60965 0.85844 0.91511 0.87762 0.07788 0.18347 0.10532 1.17426 0.81413 0.72674 0.66131 0.85893 0.94613 0.87714 0.11404 0.17570 0.10227 1.17452 0.81399 0.78527 0.34004 0.93620 0.85159 0.72396 -0.07795 0.18057 0.21950 1.17441 0.81425 0.78376 0.23296 0.88749 0.87556 0.77767 0.16033 0.07370 0.19186 1.17441 0.81425 0.78383 0.23288 0.88756 0.87544 0.77797 0.15959 0.07304 0.19284 1.17432 0.81430 0.72756 0.60610 0.86628 0.93040 0.84895 0.07923 0.21117 0.10754 1.17426 0.81435 0.72464 0.68927 0.90821 0.91698 0.87374 0.20865 0.23000 0.15209 1.17426 0.81434 0.72456 0.69001 0.90685 0.91555 0.87639 0.20645 0.22722 0.15715 1.17426 0.81438 0.72599 0.68089 0.86597 0.91731 0.91645 0.13248 0.23200 0.22592 0.51177 0.26758 0.51314 0.29837 0.51315 0.29726 0.51162 0.26432 0.51026 0.25715 0.51500 0.27500 0.51050 0.25887 0.51512 0.27566 0.51391 0.29611 0.51339 0.29071 0.51343 0.29227 0.51398 0.29565 0.51047 0.27827 0.51063 0.27685 0.49157 0.19157 0.49155 0.19090 0.51329 0.27024 0.51343 0.27137 0.51102 0.27896 0.51127 0.27256 0.51075 0.27782 0.51074 0.27786 0.51130 0.27273 0.51112 0.27766 0.51096 0.27723 0.51094 0.27736 0.51119 0.27113 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326816 -0.326782 -0.108409 -0.107920 -0.110597 -0.332002 -0.332599 -0.389997 -0.389949 -0.339404 -0.339970 -0.450652 0.052313 0.028010 0.028180 -0.365834 -0.692188 -0.692787 -0.685651 0.220652 0.188489 0.189587 0.224060 0.232591 0.209997 0.230631 0.209215 0.189987 0.195901 0.194301 0.190370 0.211262 0.212521 0.316868 0.317554 0.216471 0.215197 0.210019 0.216179 0.211432 0.211395 0.215970 0.211219 0.211808 0.211697 0.217682 0.00000 1.03308231e+00 5.41589453e-04 1.20918821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6258 0.0014 0.3073 2.6438 -117.5003 -104.0967 -120.2638 -0.0359 -3.5455 -0.2601 -3.5467 9.8569 -6.3102 -0.0359 -3.5455 -0.2601 -8.3314 1.2304 50.3643 14.8894 0.7793 14.7624 -2.5772 1.0838 3.2835 -0.4414 -7214.2633 -2381.9646 -861.3006 -28.8746 -215.5103 -30.3565 -4.1465 -225.4122 -3.1130 -1659.3773 -1367.6026 -571.9778 -0.5840 -79.3323 -9.8950 0 -822.3737656 8.113E-9 4.785E-6 -2.6368571,7.3283403,-4.6914832,-0.0267063,-2.6360058,-0.1933429 C01 [X(C14H27N5)] 1.0330823 0.0005416 0.1209188 @ -0.000009311 -0.000002511 -0.000026614 -0.000007124 -0.000001998 0.000005512 0.000003996 -0.000005493 0.000003742 0.000003325 -0.000002704 -0.000005539 0.000002431 -0.000003991 -0.000006193 0.000007679 0.000002011 -0.000002387 0.000009391 -0.000002936 0.000004904 0.000006621 -0.000005183 -0.000000772 -0.000007856 0.000003795 -0.000005726 -0.000008603 0.000000968 -0.000009140 -0.000003023 -0.000000544 0.000004899 0.000000109 -0.000002871 -0.000003665 -0.000008486 0.000003553 0.000000187 0.000002308 -0.000005681 0.000014993 0.000004360 -0.000000392 0.000004652 -0.000002782 -0.000004290 0.000007650 -0.000002128 0.000003523 -0.000002700 -0.000001247 0.000005111 0.000003691 0.000001812 0.000000664 0.000000847 -0.000000877 0.000001252 -0.000004074 -0.000002379 0.000003338 -0.000001485 -0.000005269 -0.000000405 0.000004450 0.000001267 0.000005105 0.000006051 -0.000002117 -0.000007865 -0.000004053 -0.000001663 -0.000001996 -0.000002493 0.000005070 0.000001125 0.000007345 0.000002112 -0.000001503 0.000000420 0.000000254 0.000000679 -0.000008569 0.000001326 -0.000000625 -0.000002320 0.000003712 0.000001458 -0.000004562 -0.000000646 -0.000001810 0.000007125 -0.000002013 -0.000003895 0.000000548 0.000002458 -0.000000927 0.000001254 -0.000002483 -0.000003207 0.000000069 -0.000000414 0.000001283 0.000009390 0.000001067 0.000000134 0.000001107 0.000000317 0.000002532 -0.000000149 0.000001499 -0.000000514 -0.000002927 0.000002157 0.000002692 -0.000004984 -0.000000567 0.000006208 -0.000005609 0.000001985 0.000003224 0.000007523 0.000004459 0.000002788 0.000002714 -0.000000470 0.000008654 0.000000527 -0.000001097 0.000000766 -0.000000868 0.000000629 -0.000002090 0.000002023 0.000000215 0.000002571 0.000003208 238.18329999999986 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000033412 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H27N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21930.inp" -scrdir="/scratch/" chk=000033412-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033412 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000043 0.070830 0.025474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.0728996844 244 564 244 73 73 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 46 46 46 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 0 238.18329999999986 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707144 0.000000 4.110336 2.338116 0.000000 2.338030 4.110296 2.427826 0.000000 2.355348 2.354963 2.449012 2.449141 0.000000 2.524713 5.375476 5.644449 4.500236 3.423409 0.000000 5.312046 2.526665 4.500008 5.614216 3.373179 4.711956 0.000000 1.469678 5.055617 5.095904 3.728161 2.842042 1.547944 5.037096 0.000000 5.054763 1.469954 3.728682 5.095732 2.841106 5.124004 1.547891 4.970107 0.000000 3.886760 6.201500 6.893460 5.956826 4.539086 1.545115 5.029879 2.567350 5.596820 0.000000 6.160110 3.887471 5.959372 6.877441 4.510420 5.071129 1.545078 5.533792 2.566128 4.906939 0.000000 4.798017 4.797306 2.459408 2.460267 4.266099 6.817076 6.816884 6.166526 6.166671 8.277402 8.281721 0.000000 3.560345 3.560449 1.367717 1.367625 2.757088 5.488260 5.477284 4.824133 4.824473 6.892784 6.889460 1.509651 0.000000 1.371216 3.565861 2.739492 1.384241 1.370743 3.319132 4.645514 2.506751 4.209752 4.689698 5.751943 3.705523 2.318647 0.000000 3.566278 1.371042 1.384015 2.739627 1.370882 4.693646 3.301649 4.210716 2.506854 5.780469 4.681501 3.704890 2.318653 2.302216 0.000000 5.488997 5.454412 3.276950 3.308076 5.017569 7.165646 7.153139 6.819649 6.797465 8.657672 8.656899 1.555218 2.532461 4.476773 4.455441 0.000000 5.095057 6.949393 7.745524 6.963505 5.550924 2.571527 5.348805 3.949161 6.272029 1.543876 5.060714 9.145046 7.809741 5.774501 6.653162 9.300847 0.000000 6.835909 5.095927 6.959257 7.691253 5.479263 5.269469 2.570937 6.111586 3.947690 4.909265 1.544156 9.139640 7.787536 6.573558 5.749270 9.299582 4.579976 0.000000 6.872675 6.842068 4.638627 4.663026 6.520889 8.633260 8.628021 8.253214 8.232715 10.143779 10.147468 2.570409 3.906452 5.924863 5.906961 1.543092 10.773289 10.782620 0.000000 2.742018 4.580034 4.981112 4.228626 2.894287 1.107139 3.798486 2.166229 4.359952 2.183202 4.330456 6.350968 5.000414 3.068292 3.999236 6.595793 2.812368 4.517519 8.100928 0.000000 2.789981 6.156085 6.104464 4.663158 4.121200 1.108851 5.579534 2.186632 6.057631 2.186294 6.013898 6.929851 5.747036 3.713892 5.340214 7.118460 2.810117 6.054325 8.512061 1.782225 0.000000 6.066408 2.787351 4.653122 6.052915 4.051944 5.525493 1.108660 5.942755 2.186666 5.919608 2.186768 6.917939 5.720972 5.268963 3.682322 7.074907 6.061179 2.823147 8.481098 4.517722 6.282694 0.000000 4.479322 2.748333 4.234584 4.939134 2.815792 3.745777 1.106762 4.218314 2.164563 4.227082 2.183074 6.358088 4.990025 3.925391 3.047503 6.613515 4.541958 2.799766 8.126605 2.761033 4.539951 1.782943 0.000000 2.092849 4.493899 4.922482 4.008699 2.538649 2.174866 4.473853 1.104744 4.228109 2.781687 4.870387 6.338227 4.903054 2.673829 3.858521 7.131129 4.220037 5.654180 8.595768 2.510326 3.092747 5.471628 3.844409 0.000000 2.095894 6.075791 6.019834 4.411462 3.851755 2.191414 6.069593 1.106840 5.960847 2.827617 6.436780 6.867431 5.615473 3.348729 5.208042 7.573006 4.265410 6.976161 8.937306 3.089785 2.537135 7.008884 5.278975 1.789108 0.000000 4.530199 2.095690 4.014631 4.942921 2.572356 4.628531 2.173827 4.277859 1.105329 5.006644 2.782153 6.344535 4.914367 3.887969 2.689038 7.133873 5.886346 4.210106 8.594968 4.065192 5.641276 3.092194 2.503512 3.394338 5.175775 0.000000 6.092396 2.094264 4.410748 6.027738 3.864304 6.170472 2.191069 5.984579 1.106658 6.521497 2.821360 6.865778 5.618063 5.220080 3.353199 7.531658 7.155820 4.269096 8.896519 5.426991 7.131607 2.540805 3.088297 5.162536 6.931386 1.789010 0.000000 4.183525 7.060884 7.619568 6.432391 5.239824 2.183496 6.051161 2.800176 6.484679 1.109796 5.880893 8.840626 7.492099 5.207535 6.553120 9.293049 2.181017 5.921648 10.740946 3.098962 2.544629 6.980244 5.277056 3.110742 2.605931 5.781627 7.389389 0.000000 4.148289 5.739366 6.749233 6.119004 4.340325 2.177261 4.463874 2.785103 4.940234 1.109505 4.149918 8.387740 6.930428 4.764865 5.513590 8.889457 2.180606 4.340781 10.408079 2.527784 3.097306 5.445050 3.853034 2.540196 3.149393 4.265475 5.767294 1.776540 0.000000 5.740107 4.143079 6.125631 6.757767 4.338079 4.595613 2.177335 4.931185 2.771276 4.256663 1.109570 8.401435 6.940096 5.516458 4.765864 8.916490 4.621613 2.180168 10.435019 4.060492 5.621784 3.097499 2.537299 4.170046 5.727028 2.526875 3.120847 5.125940 3.351884 0.000000 7.053705 4.189634 6.438035 7.619863 5.236962 6.126934 2.183935 6.469907 2.812049 5.930024 1.109697 8.846099 7.496048 6.549681 5.210539 9.272702 6.102406 2.182046 10.722890 5.403430 7.095170 2.535244 3.099103 5.710698 7.353607 3.134048 2.613196 6.857267 5.094568 1.776500 0.000000 5.611866 4.810754 2.582823 3.312851 4.751524 7.626109 7.055291 6.920123 6.248973 9.029443 8.534569 1.104728 2.139819 4.425347 3.936977 2.183755 9.921784 9.495220 2.805006 7.109811 7.841991 7.087688 6.759289 6.947381 7.645163 6.498850 6.793104 9.623285 9.031005 8.700376 8.974615 0.000000 4.797398 5.621818 3.321995 2.569627 4.750590 7.028330 7.614259 6.239132 6.926513 8.511655 9.023276 1.104477 2.139249 3.928696 4.431202 2.185331 9.466504 9.890232 2.808555 6.724119 7.055313 7.818205 7.091433 6.500772 6.785406 6.960467 7.660413 8.951303 8.686023 9.035869 9.630184 1.799936 0.000000 1.020771 5.563944 4.621666 2.435173 3.251362 3.117895 6.275452 2.177509 6.027180 4.490429 7.151331 4.786421 3.792372 2.027675 4.329393 5.419686 5.641064 7.761465 6.680255 3.469621 3.041242 6.977011 5.404764 2.975043 2.394425 5.529710 7.061556 4.625712 4.912927 6.740791 8.060512 5.694055 4.580105 0.000000 5.564279 1.020641 2.435930 4.622269 3.251242 6.335348 3.147390 6.027947 2.178264 7.190140 4.506976 4.786270 3.793223 4.329451 2.027723 5.373764 7.873253 5.675984 6.639043 5.497112 7.065326 3.080256 3.510910 5.495589 7.045833 2.965364 2.380750 8.067483 6.736400 4.911814 4.636051 4.599343 5.708031 6.355765 0.000000 5.778200 4.950550 3.033103 3.713803 4.909441 7.179676 6.548262 6.983431 6.286411 8.605436 8.076988 2.179831 2.752769 4.653438 4.159935 1.107137 9.138841 8.676532 2.185408 6.464520 7.214750 6.328281 6.090343 7.205442 7.848327 6.776364 6.960612 9.347973 8.772288 8.457590 8.638703 2.518685 3.090831 5.880273 4.754484 0.000000 5.004498 5.737668 3.679823 3.080903 4.913035 6.552836 7.144782 6.321485 6.957434 8.070992 8.590528 2.180589 2.755637 4.193760 4.629580 1.107248 8.652089 9.106545 2.185040 6.046859 6.364825 7.132234 6.457235 6.785342 7.027473 7.219984 7.804525 8.666861 8.425259 8.803129 9.314919 3.090425 2.520094 4.826449 5.826339 1.780436 0.000000 5.252771 6.391969 7.322539 6.840848 5.286406 2.837129 4.586990 4.270788 5.695217 2.197236 4.325351 8.852576 7.523994 5.682451 6.226806 8.916407 1.106738 3.679580 10.398787 2.626473 3.171657 5.178885 3.799131 4.440863 4.825692 5.485831 6.551718 3.107317 2.542843 4.097826 5.380672 9.579822 9.293525 5.889128 7.252991 8.633178 8.321908 0.000000 6.026627 7.698902 8.679189 7.969087 6.426050 3.535839 5.918532 4.765725 6.863256 2.203943 5.351820 10.174931 8.806708 6.731814 7.519318 10.372607 1.105531 4.755976 11.855522 3.827419 3.826596 6.648598 5.252726 4.904217 4.956507 6.431192 7.649749 2.526400 2.530050 4.835220 6.303282 10.921109 10.497885 6.588062 8.625686 10.190295 9.744610 1.787352 0.000000 5.276579 7.602813 8.129882 7.117792 6.046357 2.837573 6.146589 4.278829 7.081130 2.198687 6.012938 9.277740 8.040470 6.055297 7.163396 9.311992 1.106263 5.462072 10.724466 3.176282 2.623988 6.777764 5.239928 4.791782 4.487987 6.737691 8.022183 2.550348 3.107897 5.650138 7.080290 10.136167 9.536262 5.645674 8.505332 9.211426 8.558178 1.785568 1.787566 0.000000 7.460641 5.280780 7.107664 8.053870 5.957627 6.009272 2.835524 6.891396 4.285248 5.805488 2.199257 9.260836 8.004651 7.060566 6.021775 9.280763 5.365175 1.106286 10.707867 5.141467 6.705625 2.636737 3.154253 6.491004 7.818148 4.789861 4.508261 6.856110 5.336050 3.107903 2.553740 9.569700 10.092122 8.361179 5.693858 8.553646 9.131892 4.361559 5.600545 6.133487 0.000000 7.607955 6.027609 7.967724 8.637975 6.371195 5.876894 3.535587 6.730937 4.764646 5.242927 2.204414 10.173787 8.791494 7.457451 6.713530 10.377872 4.811496 1.105550 11.869458 5.268916 6.674720 3.835445 3.819101 6.227455 7.493068 4.897686 4.957233 6.153845 4.596854 2.531368 2.526296 10.524797 10.896359 8.535659 6.615786 9.772120 10.171054 4.024321 4.729913 5.747173 1.787550 0.000000 6.233283 5.248894 6.833497 7.248787 5.187445 4.435594 2.836360 5.468237 4.259661 4.073339 2.196051 8.845938 7.493802 6.116984 5.646654 8.937232 3.587242 1.106657 10.432573 3.707187 5.122074 3.193241 2.612852 5.180680 6.306013 4.412605 4.820182 5.114487 3.696505 2.538745 3.106960 9.321648 9.534123 7.098205 5.927399 8.384690 8.621759 2.619486 3.865483 4.404549 1.786065 1.787618 0.000000 6.919380 7.482390 5.186958 4.767609 6.893045 8.845398 9.309688 8.355075 8.856996 10.380837 10.801506 2.834870 4.232646 6.113629 6.429356 2.198434 11.089301 11.463896 1.106327 8.439346 8.656540 9.264684 8.751781 8.764845 8.922284 9.103288 9.562418 10.878184 10.696243 10.995559 11.417861 3.173561 2.622307 6.579976 7.366170 3.110764 2.548153 10.816706 12.176365 10.988663 11.469091 12.533471 11.060436 0.000000 7.500038 6.895127 4.748299 5.200474 6.890476 9.321100 8.858618 8.868317 8.338347 10.803243 10.396415 2.833907 4.230604 6.438763 6.098636 2.198183 11.474708 11.124361 1.106341 8.744706 9.301727 8.658906 8.483881 9.095145 9.584499 8.754346 8.884520 11.430333 10.972795 10.720041 10.871346 2.617253 3.176096 7.390508 6.548128 2.548589 3.110376 11.059087 12.537404 11.506799 11.012818 12.211011 10.876229 1.786895 0.000000 7.505037 7.458724 5.380677 5.415353 7.177236 9.052649 9.040175 8.839343 8.807427 10.553415 10.553642 3.535742 4.724830 6.606729 6.580311 2.199317 11.044010 11.055076 1.105652 8.475533 8.848722 8.799875 8.505714 9.244424 9.544923 9.241827 9.483525 11.184666 10.880366 10.914082 11.151607 3.818765 3.822440 7.299373 7.236598 2.534464 2.534307 10.621035 12.135369 10.924146 10.898483 12.152447 10.670135 1.787433 1.787475 0.000000 C14H27N5 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 0 238.18329999999986 AuxInfo=1/0/N:17,18,19,10,11,16,6,7,12,8,9,13,14,15,1,2,4,3,5/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(17,18)/CRV:12.3,13.3,14.3,17.2,18.2,19.2/rA:46NNN2N2N2CCCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;s6;s7;;s3s4s12;s1s4s5;s2s3s5;s12;s10;s11;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4377232 0.1838040 0.1469575 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= 14196 NPrTT= 70605 LenC2= 12262 LenP2D= 37693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.94D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -821.907909348970 -822.027627764356 -0.119718415386 -822.360021833459 -0.332394069103 -822.363197321724 -0.003175488264 -822.372344456175 -0.009147134451 -822.373671631274 -0.001327175100 -822.373734343896 -0.000062712622 -822.373736429118 -0.000002085221 -822.373840424880 -0.000103995762 -822.373841110229 -0.000000685349 -822.373840826228 0.000000284001 -822.373841372931 -0.000000546703 -822.373841378329 -0.000000005398 -822.373841378874 -0.000000000545 -822.373841378946 -0.000000000072 -822.373841378943 0.000000000004 -822.373841379 16 8.182012412750e+02 -4.821976113343e+03 1.726328131005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087307. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.48D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.26D+02 2.82D+00. 138 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.15D-01 5.23D-02. 138 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.49D-05 6.33D-04. 62 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.83D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.25D-12 8.75D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.56D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 619 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.617 0.105 204.420 5.543 0.714 139.186 344.675 0.654 390.329 18.104 3.157 219.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3783S Tue May 2 19:30:16 2017 -14.01743 -14.01740 -13.98360 -13.97823 -13.97813 -9.99415 -9.99409 -9.96097 -9.92942 -9.92910 -9.89357 -9.89325 -9.88901 -9.88806 -9.88432 -9.88289 -9.88263 -9.88241 -9.87429 -0.93308 -0.87509 -0.84473 -0.79741 -0.77931 -0.71629 -0.71327 -0.70198 -0.65954 -0.65401 -0.62869 -0.59837 -0.58507 -0.56671 -0.54070 -0.52161 -0.51965 -0.51121 -0.49883 -0.49154 -0.43505 -0.42644 -0.41664 -0.41487 -0.40576 -0.40479 -0.39014 -0.38663 -0.37766 -0.37528 -0.36418 -0.35873 -0.35181 -0.34401 -0.33727 -0.32393 -0.32035 -0.31601 -0.31028 -0.30497 -0.30218 -0.29258 -0.29176 -0.28965 -0.28928 -0.28506 -0.28258 -0.27722 -0.27370 -0.25691 -0.20060 -0.19662 -0.19552 -0.18806 -0.04197 -0.02512 0.05662 0.06720 0.07572 0.07722 0.08754 0.10061 0.10134 0.10414 0.10833 0.11565 0.12148 0.13602 0.14198 0.14283 0.14470 0.14495 0.15353 0.15472 0.15520 0.16054 0.16305 0.16939 0.17057 0.17525 0.17736 0.18346 0.18709 0.18984 0.19358 0.19653 0.19788 0.20128 0.20516 0.20726 0.20880 0.21458 0.22356 0.23130 0.23367 0.24190 0.24669 0.24776 0.25232 0.25520 0.26383 0.26587 0.27493 0.27918 0.28718 0.29101 0.30230 0.30305 0.30687 0.31362 0.31797 0.32639 0.32772 0.32912 0.34321 0.34577 0.35041 0.36110 0.36320 0.37259 0.38021 0.38215 0.38369 0.38459 0.39922 0.41149 0.41724 0.42289 0.42703 0.43266 0.43473 0.45342 0.45502 0.46522 0.47372 0.47876 0.49122 0.49502 0.51667 0.52390 0.52848 0.54395 0.56817 0.58639 0.60229 0.60334 0.62498 0.64536 0.67525 0.67909 0.69932 0.72514 0.72877 0.75989 0.76253 0.77799 0.80126 0.82683 0.83531 0.84155 0.86251 0.87961 0.88225 0.90207 0.91026 0.93993 0.95020 0.95859 0.96610 0.98066 0.98545 1.00303 1.00854 1.01988 1.02616 1.04861 1.05136 1.06044 1.06978 1.07329 1.08530 1.08861 1.10586 1.12017 1.12132 1.13254 1.13898 1.15237 1.17057 1.18914 1.19841 1.20074 1.21486 1.23492 1.25914 1.27171 1.29716 1.33239 1.33705 1.38147 1.42047 1.44242 1.50135 1.50518 1.55440 1.60422 22.43801 22.47219 22.47393 22.49699 22.51889 22.57900 22.58590 22.60101 22.63726 22.65540 22.65839 22.66167 22.67655 22.68367 31.49014 31.50361 31.53821 31.56896 31.60024 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.326788 -0.326734 -0.108305 -0.107829 -0.110514 -0.332058 -0.332715 -0.390081 -0.389925 -0.339335 -0.340000 -0.450729 0.052457 0.027809 0.027953 -0.365889 -0.692298 -0.692788 -0.685641 0.220681 0.188515 0.189627 0.224096 0.232610 0.210038 0.230620 0.209237 0.189986 0.195896 0.194320 0.190389 0.211265 0.212527 0.316856 0.317545 0.216491 0.215213 0.210050 0.216192 0.211460 0.211399 0.215966 0.211231 0.211817 0.211707 0.217674 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 N N N N N C C C C C C C C C C C C C C -0.009931 -0.009188 -0.108305 -0.107829 -0.110514 0.077138 0.081008 0.052567 0.049932 0.046548 0.044709 -0.026937 0.052457 0.027809 0.027953 0.065815 -0.054596 -0.054191 -0.044442 0.00000 -1.03856035e+00 1.27237956e-02 5.75124300e-02 2.43616788e+02 1.04566903e-01 2.04420021e+02 5.54339203e+00 7.13808539e-01 1.39185555e+02 -11.7371 -7.6218 -5.7708 -0.0005 0.0003 0.0004 7.7462 18.9339 33.8430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6211 18.3752 33.8223 34.0936 35.9858 58.4033 59.8986 72.5490 97.8022 103.7364 106.2421 151.4531 155.5612 159.9411 213.0683 213.7665 220.8376 228.8026 233.9769 240.8684 254.2736 269.8436 282.8950 345.1493 381.1281 418.2698 427.6269 531.6302 533.6377 543.7863 554.6779 573.0879 634.1219 639.5327 716.1106 717.0026 730.5354 736.2181 744.4735 785.8726 796.7165 810.3874 870.4924 882.5034 897.6543 898.4673 901.7812 915.1622 931.3992 948.8808 984.0757 1009.7556 1013.9291 1056.9077 1068.2414 1072.0320 1073.4898 1090.5666 1098.8829 1111.4011 1113.0573 1145.5283 1163.5328 1166.5138 1205.3286 1221.3622 1225.8006 1236.7273 1267.6566 1268.2057 1270.1579 1279.1952 1284.2733 1286.2509 1296.5628 1305.5985 1325.9561 1339.2379 1342.3956 1345.1943 1352.9859 1364.4788 1368.1351 1386.1853 1388.0666 1391.9704 1409.9227 1446.0531 1446.8908 1455.6090 1463.3180 1468.8322 1472.0105 1473.8230 1474.7326 1476.7417 1477.1786 1479.2136 1484.1629 1484.3894 1488.4250 1493.9554 1506.0334 1531.9401 1587.4303 2960.8275 2960.9975 2971.4731 2971.8171 2972.3638 2978.3152 2980.0151 2985.1264 2997.6766 2998.1803 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