Gaussian 09 GINC-KIMIK2028 CBGUSER 000208467 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1604.inp" -scrdir="/scratch/" chk=000208467.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208467 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 9 17 18 8 19 20 10 18 37 6 11 12 22 9 13 8 10 23 24 25 26 14 27 28 29 30 31 32 33 34 16 35 15 36 16 21 38 18 39 40 41 42 43 44 45 46 47 48 49 1.3838 1.441 1.2195 1.5014 1.4944 1.4937 1.4835 1.3869 1.0201 1.5144 1.5341 1.5343 1.1249 1.4174 1.395 1.5386 1.5369 1.108 1.109 1.1117 1.1138 1.3959 1.1163 1.1156 1.0963 1.0952 1.0945 1.0943 1.0956 1.0958 1.4014 1.0914 1.4063 1.0861 1.3989 1.4933 1.0864 1.5379 1.1131 1.1015 1.0994 1.1095 1.1015 1.0995 1.1017 1.1019 1.1094 1.0981 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 8 8 19 10 10 18 6 6 6 11 11 12 5 5 9 8 8 8 10 10 23 3 3 3 7 7 25 1 1 6 4 4 4 7 7 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 16 9 9 15 14 14 16 13 13 15 1 1 1 18 18 39 2 2 4 3 3 3 41 41 42 3 3 3 44 44 45 15 15 15 47 47 48 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 19 20 20 18 37 37 11 12 22 12 22 22 9 13 13 10 23 24 23 24 24 7 25 26 25 26 26 6 14 14 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 15 36 36 16 21 21 15 38 38 18 39 40 39 40 40 4 17 17 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.67 110.1588 111.2162 109.9427 121.3479 114.7731 121.6543 110.4243 110.7529 108.5129 111.3527 107.9132 107.761 120.7483 122.095 117.1563 113.6545 110.098 108.7268 108.5036 109.8121 105.7488 111.1325 112.9319 108.115 109.1119 109.3399 106.0335 113.2173 124.4323 122.3462 111.774 107.6496 109.3355 110.0627 110.1271 107.7782 110.968 111.0665 112.0692 107.5887 107.4319 107.507 112.1518 110.9383 110.9965 107.4054 107.6352 107.5032 121.5426 119.2594 119.1963 118.9767 121.1317 119.8743 119.7039 119.5965 120.6688 120.2444 119.474 120.2809 110.5614 101.0639 112.1767 109.3097 113.32 109.6943 122.59 121.2724 115.9536 115.0574 108.8935 109.1952 108.3305 108.1801 106.8789 114.9372 108.9575 109.0938 108.3381 108.2609 106.9635 109.8643 112.5222 112.7095 107.1613 107.3407 106.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 17 17 9 9 9 19 19 19 20 20 20 8 8 8 20 20 20 8 8 8 19 19 19 18 18 18 37 37 37 10 10 37 37 11 11 12 12 22 22 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 22 5 5 13 13 5 5 9 9 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 1 1 6 6 6 6 35 35 9 9 36 36 14 14 21 21 14 14 14 16 16 16 1 1 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 9 17 17 17 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 6 14 18 39 40 7 25 26 7 25 26 41 42 43 41 42 43 44 45 46 44 45 46 7 27 28 7 27 28 2 17 2 17 9 13 9 13 9 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 14 1 14 16 35 16 35 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 15 36 15 36 15 38 15 38 16 21 16 21 13 38 13 38 47 48 49 47 48 49 2 4 2 4 2 4 -168.0712 12.6644 84.5812 -159.7475 -42.9704 166.3412 -70.6567 46.3405 -71.5 51.5021 168.4993 56.6064 -65.1934 178.4407 -66.302 171.8982 55.5323 -61.7366 176.4882 60.0418 60.5474 -61.2278 -177.6742 -104.0844 134.9354 18.114 59.2307 -61.7496 -178.571 -11.0598 173.8164 -173.2265 11.6497 -115.3528 64.4183 120.8265 -59.4024 2.734 -177.4949 55.9068 175.5373 -64.196 179.3806 -60.9888 59.2779 -62.547 57.0835 177.3503 64.7829 -175.1127 -55.6553 -58.5035 61.6009 -178.9418 -176.6676 -56.5631 62.8942 -0.0076 179.2742 -179.7897 -0.5078 179.2347 -0.2915 -0.9864 179.4874 -54.5828 -179.7548 64.6881 67.3698 -57.8022 -173.3593 -177.2121 57.6159 -57.9413 -63.3822 56.1862 174.8744 173.7851 -66.6466 52.0417 58.6476 178.216 -63.0958 -179.0405 2.4738 1.7597 -176.726 1.204 -179.1191 -179.2695 0.4074 -1.5237 176.474 176.9815 -5.0208 0.089 -179.5852 -177.8868 2.4389 -83.5893 35.7151 156.7579 94.3887 -146.3069 -25.2642 107.8806 -76.926 -2.5216 172.6718 -125.1985 49.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15032 LenP2D= 46759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.56D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00154 0.00234 0.00275 0.00285 0.00372 0.00441 0.00493 0.00511 0.00697 0.00776 0.01170 0.01470 0.01605 0.01643 0.01823 0.02032 0.02080 0.02091 0.02108 0.02194 0.02277 0.02347 0.02964 0.03478 0.03652 0.03842 0.04190 0.04293 0.04736 0.04825 0.05141 0.05344 0.05376 0.05458 0.05494 0.05538 0.05745 0.05899 0.06483 0.06882 0.06954 0.07184 0.07202 0.07237 0.07308 0.08153 0.08658 0.09513 0.09724 0.11659 0.11961 0.12460 0.13021 0.13518 0.14074 0.14902 0.15241 0.15649 0.15758 0.15916 0.15950 0.15985 0.16007 0.16017 0.16059 0.16076 0.16121 0.16152 0.16231 0.16269 0.16317 0.16392 0.16478 0.16754 0.17831 0.18054 0.18307 0.21210 0.21543 0.22216 0.22698 0.23336 0.23584 0.24301 0.24440 0.24985 0.25260 0.26096 0.27120 0.27635 0.28905 0.29863 0.30285 0.30968 0.31113 0.31313 0.31805 0.31867 0.32144 0.32291 0.32360 0.32603 0.32680 0.32715 0.32778 0.32982 0.33158 0.33406 0.33508 0.33561 0.33593 0.33669 0.33693 0.33864 0.33898 0.34034 0.34070 0.34168 0.34233 0.34250 0.34349 0.34564 0.34855 0.34892 0.35238 0.35442 0.36050 0.37336 0.41127 0.42259 0.42599 0.44699 0.45397 0.45827 0.46774 0.47582 0.49610 0.60588 0.76487 0.92074 RFO step: Lambda=-1.61518251D-07. 1 2 3 0.00157273 0.00000134 0.00000000 0.00000066 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.68829 2.77634 2.40366 2.80951 2.79793 2.79659 2.77531 2.58944 1.93727 2.89183 2.92137 2.94024 2.09171 2.69543 2.66992 2.92031 2.93065 2.09270 2.09079 2.11849 2.09155 2.66774 2.08748 2.08601 2.08836 2.08943 2.09075 2.09068 2.09134 2.08654 2.67363 2.06991 2.68181 2.07028 2.67118 2.87160 2.07140 2.91441 2.08655 2.08752 2.11489 2.08737 2.08741 2.11546 2.08715 2.08467 2.09035 2.09094 2.08521 2.06078 1.94356 1.97171 1.93828 2.15163 2.04775 2.08370 1.98401 1.92124 1.86837 1.92695 1.88857 1.87000 2.09984 2.14720 2.03572 1.98172 1.93706 1.88126 1.88781 1.91109 1.86112 1.98587 1.94787 1.86601 1.90104 1.89515 1.86296 2.00967 2.14525 2.12826 1.97249 1.88116 1.87807 1.91795 1.91655 1.89565 1.94768 1.91887 1.95043 1.88721 1.88715 1.86967 1.92675 1.93019 1.94048 1.88851 1.88685 1.88951 2.13039 2.07820 2.07454 2.10183 2.10781 2.07340 2.06480 2.09778 2.12060 2.10536 2.09028 2.08755 1.99801 1.83037 1.95156 1.89053 1.89595 1.89323 2.17866 2.09328 2.01051 1.97252 1.91660 1.91507 1.88569 1.88668 1.88498 1.96935 1.91015 1.92930 1.88709 1.88338 1.88206 1.94433 1.94372 1.94213 1.86786 1.88185 1.88058 2.89988 -0.24507 1.50719 -2.70657 -0.65838 2.97365 -1.14958 0.88153 -1.11418 1.04577 3.07688 1.11852 -0.98832 -3.05765 -1.09522 3.08112 1.01179 -1.08205 3.09915 1.02871 1.11614 -0.98585 -3.05629 -1.78653 2.37381 0.33241 1.33904 -0.78380 -2.82520 0.00729 3.10739 -3.11798 -0.01787 -2.66440 0.50941 1.44680 -1.66258 -0.58000 2.59381 0.93028 3.02424 -1.18521 3.09919 -1.09004 0.98370 -1.14258 0.95137 3.02511 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0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00019 -0.00001 0.00006 0.00005 0.00014 -0.00022 0.00009 -0.00002 -0.00002 0.00001 -0.00013 0.00014 0.00004 -0.00005 0.00005 -0.00001 0.00004 -0.00001 -0.00015 0.00004 0.00012 -0.00005 0.00012 0.00003 0.00001 -0.00003 -0.00007 -0.00006 0.00003 -0.00007 0.00004 0.00000 0.00002 0.00000 -0.00005 0.00014 -0.00012 0.00005 -0.00001 -0.00012 0.00004 0.00004 0.00002 -0.00008 -0.00005 -0.00002 -0.00002 0.00008 0.00010 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00013 -0.00014 0.00027 -0.00012 0.00015 0.00003 0.00009 -0.00013 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00008 -0.00005 -0.00002 0.00004 0.00004 -0.00008 -0.00033 -0.00030 -0.00119 -0.00094 -0.00091 -0.00013 -0.00007 -0.00012 -0.00003 0.00004 -0.00002 -0.00020 -0.00023 -0.00024 -0.00030 -0.00034 -0.00034 -0.00006 -0.00009 -0.00010 0.00001 -0.00002 -0.00003 -0.00163 -0.00159 -0.00146 -0.00098 -0.00093 -0.00081 0.00010 -0.00001 -0.00056 -0.00067 -0.00090 -0.00086 -0.00070 -0.00065 -0.00074 -0.00069 -0.00002 0.00005 -0.00002 -0.00016 -0.00009 -0.00016 -0.00011 -0.00004 -0.00011 0.00010 -0.00001 0.00006 0.00024 0.00013 0.00020 0.00012 0.00001 0.00009 -0.00001 -0.00003 -0.00005 -0.00008 -0.00006 -0.00010 -0.00001 -0.00006 0.00017 0.00008 0.00021 0.00025 0.00015 0.00029 0.00010 0.00000 0.00014 0.00098 0.00098 0.00089 0.00094 0.00093 0.00085 0.00091 0.00090 0.00082 0.00009 0.00010 0.00012 0.00013 0.00006 0.00018 0.00010 0.00022 -0.00008 -0.00004 -0.00008 -0.00004 -0.00001 -0.00013 -0.00005 -0.00017 0.00200 0.00207 0.00191 0.00204 0.00210 0.00195 0.00150 0.00161 0.00149 0.00159 0.00122 0.00133 2.68826 2.77647 2.40361 2.80950 2.79798 2.79657 2.77523 2.58951 1.93728 2.89180 2.92136 2.94029 2.09171 2.69543 2.66990 2.92042 2.93064 2.09270 2.09080 2.11849 2.09156 2.66773 2.08751 2.08602 2.08834 2.08943 2.09076 2.09070 2.09133 2.08650 2.67364 2.06991 2.68181 2.07030 2.67119 2.87158 2.07140 2.91446 2.08650 2.08755 2.11488 2.08739 2.08740 2.11545 2.08714 2.08468 2.09033 2.09096 2.08520 2.06059 1.94354 1.97177 1.93833 2.15176 2.04753 2.08379 1.98399 1.92122 1.86838 1.92682 1.88871 1.87004 2.09980 2.14725 2.03571 1.98177 1.93705 1.88112 1.88785 1.91121 1.86107 1.98599 1.94790 1.86602 1.90101 1.89508 1.86290 2.00970 2.14518 2.12830 1.97249 1.88118 1.87807 1.91790 1.91668 1.89553 1.94773 1.91886 1.95030 1.88725 1.88719 1.86968 1.92667 1.93014 1.94046 1.88849 1.88692 1.88960 2.13037 2.07818 2.07457 2.10180 2.10781 2.07343 2.06481 2.09776 2.12061 2.10537 2.09030 2.08751 1.99800 1.83024 1.95143 1.89081 1.89583 1.89338 2.17870 2.09337 2.01038 1.97249 1.91664 1.91507 1.88571 1.88666 1.88496 1.96937 1.91015 1.92927 1.88710 1.88335 1.88208 1.94441 1.94367 1.94211 1.86789 1.88189 1.88050 2.89955 -0.24537 1.50600 -2.70751 -0.65929 2.97352 -1.14964 0.88141 -1.11421 1.04581 3.07686 1.11832 -0.98855 -3.05788 -1.09553 3.08079 1.01145 -1.08211 3.09906 1.02861 1.11614 -0.98588 -3.05632 -1.78816 2.37222 0.33095 1.33807 -0.78473 -2.82601 0.00739 3.10738 -3.11854 -0.01855 -2.66530 0.50855 1.44610 -1.66323 -0.58073 2.59312 0.93027 3.02429 -1.18522 3.09903 -1.09014 0.98354 -1.14269 0.95133 3.02500 1.11761 -3.07622 -0.97647 -1.08678 1.00258 3.10233 -3.13978 -1.05043 1.04933 0.02754 -3.11076 3.13887 0.00057 3.11175 -0.04179 0.00132 3.13097 -0.78702 -2.97226 1.28857 1.34402 -0.84121 -2.86357 -2.90728 1.19068 -0.83168 -0.78173 1.32024 -2.87889 -2.93985 -0.83788 1.24618 1.32162 -2.85959 -0.77554 -3.13985 -0.01681 -0.00181 3.12123 -0.00199 3.13821 -3.13167 0.00853 0.00114 -3.14143 -3.12227 0.01835 0.00071 -3.13949 -3.13989 0.00309 -1.00197 1.08205 -3.10269 2.13861 -2.06055 0.03789 -2.88205 0.29895 1.36602 -1.73617 -0.68741 2.49359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000021 0.006652 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.831729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 9 17 18 8 19 20 10 18 37 6 11 12 22 9 13 8 10 23 24 25 26 14 27 28 29 30 31 32 33 34 16 35 15 36 16 21 38 18 39 40 41 42 43 44 45 46 47 48 49 1.4226 1.4692 1.272 1.4867 1.4806 1.4799 1.4686 1.3703 1.0252 1.5303 1.5459 1.5559 1.1069 1.4264 1.4129 1.5454 1.5508 1.1074 1.1064 1.1211 1.1068 1.4117 1.1046 1.1039 1.1051 1.1057 1.1064 1.1063 1.1067 1.1042 1.4148 1.0953 1.4192 1.0955 1.4135 1.5196 1.0961 1.5422 1.1042 1.1047 1.1191 1.1046 1.1046 1.1195 1.1045 1.1032 1.1062 1.1065 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 8 8 19 10 10 18 6 6 6 11 11 12 5 5 9 8 8 8 10 10 23 3 3 3 7 7 25 1 1 6 4 4 4 7 7 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 16 9 9 15 14 14 16 13 13 15 1 1 1 18 18 39 2 2 4 3 3 3 41 41 42 3 3 3 44 44 45 15 15 15 47 47 48 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 19 20 20 18 37 37 11 12 22 12 22 22 9 13 13 10 23 24 23 24 24 7 25 26 25 26 26 6 14 14 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 15 36 36 16 21 21 15 38 38 18 39 40 39 40 40 4 17 17 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.0741 111.3575 112.9708 111.0553 123.2791 117.3274 119.3872 113.6754 110.079 107.0496 110.4063 108.2073 107.143 120.312 123.0257 116.6382 113.5445 110.9856 107.7885 108.1636 109.4976 106.6344 113.7821 111.6049 106.9143 108.9217 108.5842 106.7398 115.1454 122.9139 121.9404 113.0151 107.7823 107.6057 109.8903 109.8102 108.6126 111.5941 109.9433 111.7513 108.1293 108.1257 107.1239 110.3946 110.5918 111.1812 108.2039 108.1084 108.2607 122.0622 119.0721 118.8622 120.4262 120.7686 118.7969 118.3046 120.194 121.5013 120.6282 119.764 119.6078 114.4774 104.8725 111.8164 108.3197 108.63 108.4744 124.8282 119.9359 115.1936 113.017 109.8131 109.7252 108.0422 108.099 108.0014 112.8354 109.4436 110.541 108.1224 107.9096 107.8343 111.4018 111.3671 111.2757 107.0203 107.822 107.7492 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 9 9 9 19 19 19 20 20 20 8 8 8 20 20 20 8 8 8 19 19 19 18 18 18 37 37 37 10 10 37 37 11 11 12 12 22 22 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 22 5 5 13 13 5 5 9 9 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 1 1 6 6 6 6 35 35 9 9 36 36 14 14 21 21 14 14 14 16 16 16 1 1 39 39 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 9 9 17 17 17 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 6 14 18 39 40 7 25 26 7 25 26 41 42 43 41 42 43 44 45 46 44 45 46 7 27 28 7 27 28 2 17 2 17 9 13 9 13 9 13 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 14 1 14 16 35 16 35 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 15 36 15 36 15 38 15 38 16 21 16 21 13 38 13 38 47 48 49 47 48 49 2 4 2 4 2 166.1509 -14.0417 86.3556 -155.0748 -37.7222 170.3776 -65.866 50.508 -63.8381 59.9184 176.2924 64.0865 -56.6263 -175.1902 -62.7517 176.5354 57.9715 -61.9967 177.5683 58.9408 63.9499 -56.4851 -175.1126 -102.3609 136.0093 19.0455 76.7216 -44.9082 -161.872 0.4175 178.0404 -178.647 -1.0241 -152.6589 29.1871 82.8953 -95.2587 -33.2315 148.6145 53.3013 173.276 -67.9075 177.5705 -62.4548 56.3617 -65.465 54.5097 173.3262 64.0285 -176.2539 -55.9513 -62.2815 57.436 177.7387 -179.9033 -60.1857 60.1169 1.5781 -178.2314 179.8466 0.0371 178.2935 -2.3882 0.0764 179.3946 -45.1029 -170.3021 73.8178 76.9926 -48.2066 -164.0867 -166.5802 68.2206 -47.6594 -44.8463 75.5881 -164.9993 -168.4948 -48.0604 71.3522 75.6711 -163.8945 -44.4819 -179.9057 -0.9685 -0.1111 178.826 -0.1173 179.7958 -179.4369 0.4761 0.0698 -179.9884 -178.8881 1.0537 0.0411 -179.872 -179.8998 0.187 -57.5233 61.8785 -177.8805 122.4165 -118.1817 2.0594 -165.2153 17.0363 78.1817 -99.5666 -39.4558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307151 0.000000 5.939817 5.665260 0.000000 3.105178 2.287581 3.602736 0.000000 2.737350 5.403521 6.876066 5.122616 0.000000 2.338920 5.233562 5.832640 4.365133 1.514377 0.000000 4.784542 3.799991 2.507484 2.500891 5.716028 5.142351 0.000000 4.997133 4.912112 1.501433 3.075551 5.620613 4.767134 1.538642 0.000000 1.383849 4.268542 5.315099 3.288580 2.548961 1.417398 4.663324 4.439288 0.000000 4.421405 2.834314 2.988238 1.483531 6.062058 5.401871 1.536896 2.574302 4.542281 0.000000 3.774940 6.694829 8.245082 6.500681 1.534088 2.503639 7.234443 7.048800 3.570394 7.536783 0.000000 3.851327 5.845636 6.765559 5.547991 1.534272 2.508769 5.454323 5.366851 3.616200 6.153072 2.534054 0.000000 3.615663 6.376980 5.752799 5.128261 2.546388 1.394959 5.584370 4.829100 2.399959 6.031090 3.128149 3.092654 0.000000 2.459295 4.736879 4.718403 3.192417 3.845641 2.464708 4.708299 4.216869 1.395913 4.438207 4.747902 4.793734 2.801650 0.000000 3.715079 5.989190 4.622291 4.194743 4.350215 2.835976 5.183234 4.281296 2.414157 5.194342 5.100156 5.104809 2.428149 1.406267 0.000000 4.155765 6.702572 5.175477 5.061196 3.838958 2.440349 5.599421 4.592796 2.775905 5.940454 4.426878 4.395667 1.401431 2.425727 1.398912 0.000000 1.440977 2.408279 5.846792 2.481106 4.154731 3.675553 4.684793 5.134874 2.442462 3.875584 5.186537 5.147073 4.830591 2.900304 4.298535 5.088079 0.000000 2.449147 1.219547 4.956641 1.386948 4.759650 4.313613 3.458962 4.244281 3.209441 2.503064 6.053398 5.351308 5.376349 3.535573 4.793443 5.579508 1.537936 0.000000 6.359941 6.734212 1.494439 4.516994 7.077206 5.852195 3.814659 2.456456 5.453422 4.271865 8.287083 7.047761 5.443791 4.630020 4.107598 4.581414 6.433391 5.846558 0.000000 7.255043 6.530371 1.493735 4.717190 8.088747 7.164451 3.077896 2.471596 6.719874 3.714161 9.499495 7.784956 7.071802 6.200125 6.089755 6.548201 7.103588 6.028815 2.446912 0.000000 4.963784 6.818841 4.541869 4.794369 5.842575 4.328510 5.743813 4.687375 3.780935 5.639399 6.558920 6.540069 3.800066 2.506395 1.493338 2.513595 5.244970 5.613459 3.706324 5.944240 0.000000 2.189949 4.605705 7.039033 4.751742 1.124940 2.154221 5.591567 5.780802 2.601217 5.737257 2.163450 2.161592 3.446698 3.996663 4.816328 4.593922 3.490175 4.116510 7.430597 8.230538 6.277861 0.000000 5.838190 4.458421 2.824445 3.439183 6.672275 6.185937 1.107977 2.183266 5.764412 2.161136 8.198506 6.252454 6.582139 5.800859 6.214028 6.590270 5.675521 4.339295 4.242222 2.816074 6.675873 6.535921 0.000000 4.347222 3.546282 3.454955 2.749111 4.965313 4.649273 1.108988 2.166318 4.356426 2.178824 6.497911 4.574504 5.234408 4.727438 5.294947 5.525771 4.456886 3.318330 4.602327 4.061403 6.111535 4.794587 1.767618 0.000000 5.625044 5.708719 2.188832 4.069523 5.738868 5.022410 2.173355 1.111725 4.996877 3.519877 7.130826 5.207943 4.924056 4.918788 4.803109 4.805935 5.963040 5.116168 2.839984 2.709022 5.275539 6.030616 2.497012 2.475153 0.000000 4.150075 4.730045 2.129532 2.784665 4.753698 3.751234 2.177887 1.113843 3.420285 2.862267 6.123311 4.699264 3.788743 3.173172 3.216557 3.533101 4.452518 3.859438 2.573111 3.413634 3.804414 4.987651 3.097702 2.481849 1.777810 0.000000 5.196049 3.678960 2.613521 2.109782 6.944036 6.116448 2.187519 2.806823 5.177444 1.116292 8.384682 7.085586 6.596404 4.782966 5.396446 6.278203 4.536950 3.283893 3.883526 3.224112 5.541609 6.684598 2.547463 3.105686 3.818959 3.208210 0.000000 4.823398 2.419007 3.983103 2.131041 6.534028 6.080253 2.187817 3.530749 5.219020 1.115586 8.010113 6.589470 6.861044 5.286629 6.175664 6.903631 4.126495 2.601671 5.337719 4.462215 6.684468 6.048054 2.451751 2.543876 4.346836 3.884373 1.803084 0.000000 3.615129 6.732323 8.543234 6.559036 2.181487 2.731229 7.642997 7.459433 3.476227 7.745900 1.096276 3.491506 3.407377 4.549010 4.989338 4.506973 4.935378 6.033964 8.537029 9.879038 6.386757 2.519348 8.664488 6.993103 7.679037 6.468291 8.535024 8.224850 0.000000 4.411454 7.055572 9.048742 7.162280 2.181890 3.461708 7.813461 7.773268 4.459232 8.139232 1.095170 2.802140 4.156374 5.720222 6.157542 5.490721 5.762860 6.578188 9.192732 10.241012 7.627852 2.484196 8.719494 6.974158 7.805189 6.921963 9.059728 8.497050 1.768283 0.000000 4.569132 7.542707 8.409436 7.095908 2.193891 2.812361 7.637970 7.251988 4.070683 8.076023 1.094520 2.803512 2.920367 5.068587 5.120567 4.196954 6.000751 6.821354 8.286064 9.649529 6.518401 3.097416 8.585439 6.948351 7.221137 6.311320 8.867324 8.647390 1.765986 1.765943 0.000000 4.640441 6.777434 6.918353 6.210437 2.194916 2.824430 5.919425 5.574196 4.120453 6.761331 2.798735 1.094311 2.890053 5.122984 5.136270 4.173318 5.971816 6.190385 7.009670 7.910553 6.510215 3.096339 6.684433 5.127328 5.259868 4.896204 7.612841 7.307496 3.807280 3.156927 2.623715 0.000000 4.473071 6.214910 7.668476 6.269850 2.180732 3.464554 6.129004 6.223529 4.493616 6.820151 2.805311 1.095554 4.130866 5.756639 6.160691 5.466124 5.718582 5.905438 8.048433 8.608075 7.610230 2.476842 6.840962 5.147642 6.024879 5.648221 7.819383 7.112253 3.811084 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3.089375 1.792689 0.000000 2.823997 5.743639 3.455425 3.735410 2.209404 2.760487 5.181840 4.364358 3.056244 4.689955 3.515666 1.104151 3.824545 4.232883 5.008330 4.822706 4.091657 4.476520 3.086392 4.492575 6.398517 2.509409 5.956855 5.854780 5.239828 4.029378 4.549853 5.635750 4.382510 3.807692 3.820103 1.789555 1.791559 0.000000 4.568672 7.739561 7.346065 6.477962 2.798533 2.167930 8.628116 8.266138 3.415152 7.551187 2.658329 3.585511 1.095348 3.902586 3.439255 2.167404 5.854359 6.674171 7.216667 8.045661 4.725768 3.749976 9.345999 9.273144 9.268209 7.958134 7.224998 8.128220 2.727569 3.726616 2.221291 3.237890 4.420115 4.217975 0.000000 2.756842 3.266469 6.091966 3.310028 4.749571 3.473430 5.728715 6.209764 2.185299 4.325175 5.986091 5.337872 3.902842 1.095546 2.170730 3.421851 2.583543 2.762007 6.822773 6.914570 2.734133 4.756522 6.493552 5.998163 7.315853 5.910428 4.481848 4.292306 5.986840 6.848870 6.381283 5.676041 6.315694 4.839502 4.998009 0.000000 2.314493 3.242165 2.696222 1.025159 4.157626 3.849992 2.958000 2.868772 2.984096 2.142469 5.697427 3.747383 4.917900 3.535462 4.707423 5.281140 2.579286 2.075392 3.446346 3.805939 5.712234 4.040698 3.861962 3.516366 3.981920 2.627798 2.400396 2.987483 6.254458 6.153607 6.133308 4.287240 4.415736 2.716511 5.759846 3.485532 0.000000 5.321420 7.523156 8.214119 6.704054 4.764194 3.457792 8.952637 9.013884 3.900520 7.592322 5.023743 5.491662 2.177848 3.428890 2.174993 1.096140 6.195823 6.738220 8.507251 8.728278 2.770367 5.525548 9.559280 9.573409 10.099114 8.844062 7.195336 7.873552 4.876977 6.124646 4.708878 5.130745 6.505767 5.738008 2.487735 4.330882 6.293755 0.000000 2.051919 2.865521 5.317284 3.030152 4.569081 4.388767 4.899179 4.866079 3.318169 4.361677 5.893430 5.033253 5.647975 3.938431 5.335560 6.044481 1.104153 2.160587 5.634928 6.660148 6.316468 3.796773 5.986278 4.720887 5.744779 3.999674 5.120036 4.646037 6.008952 6.231241 6.745148 5.948887 5.480702 4.420199 6.534857 3.666082 3.113032 7.127812 0.000000 2.141274 2.632345 6.145920 3.292924 4.718041 3.972485 5.596519 5.890066 2.662564 4.595165 5.978657 5.450343 4.921538 2.681998 3.997320 4.942086 1.104667 2.165011 6.671209 7.303169 4.762831 4.213175 6.578277 5.535095 6.896587 5.246131 5.186234 4.624890 5.905816 6.591557 6.705739 6.162585 6.166515 4.932272 5.932457 2.208423 3.520552 5.959722 1.792332 0.000000 5.969559 7.111514 2.177262 5.056063 6.181249 6.848500 4.271701 2.789527 6.748398 5.042497 7.270175 4.860825 7.896336 7.694858 8.651651 8.727948 6.523028 6.167636 1.119150 2.769047 9.806277 6.109102 4.607260 4.915816 2.659192 3.005182 5.002722 6.101868 8.225769 7.112348 7.540274 5.235274 4.580421 4.129764 8.258237 7.881251 4.447001 9.611555 6.440462 7.613983 0.000000 4.288303 5.975748 2.126258 3.960480 4.565535 5.271030 4.069924 2.675263 5.154251 4.444829 5.749362 3.439822 6.445626 6.226837 7.261225 7.340644 4.952226 4.892701 1.104589 3.398352 8.512738 4.370455 4.778129 4.625042 3.124160 2.325094 4.560735 5.505022 6.625497 5.646367 6.174293 4.084997 3.242317 2.655907 6.869383 6.471514 3.195459 8.294078 4.847067 6.033833 1.799543 0.000000 5.164821 6.941207 2.125162 4.662967 4.894429 5.498311 4.648444 3.406324 5.623738 4.865799 5.929813 3.432520 6.383348 6.574219 7.341225 7.241493 6.032352 5.834657 1.104607 2.674707 8.543443 5.097457 5.055447 5.492495 3.802277 3.589230 4.562258 5.967701 6.935623 5.911385 6.033406 3.578468 3.331412 2.790590 6.658412 6.951272 3.825784 8.049741 6.189284 7.048126 1.800206 1.787293 0.000000 6.883409 7.041167 2.174655 5.034045 7.555415 7.750023 3.511400 2.799066 7.420003 4.302720 8.797389 6.251490 8.568423 7.955612 8.770527 9.045146 7.211418 6.342704 2.775932 1.119455 9.611525 7.670250 3.196052 4.415989 2.623965 3.769739 3.926656 5.201872 9.723317 8.911081 8.899553 6.335721 6.363804 5.348018 9.053177 7.961993 4.747622 9.826781 7.413118 8.208208 2.636232 3.793867 3.116373 0.000000 6.135610 6.899673 2.120876 4.661574 6.429472 6.514739 4.038310 3.420686 6.368460 4.184566 7.596308 5.094009 7.144212 6.872459 7.487539 7.603757 6.732943 6.026766 2.658320 1.104470 8.358297 6.768586 3.945115 5.105176 3.781276 4.208062 3.483973 5.149959 8.534917 7.833903 7.542859 4.944128 5.379949 4.288831 7.553289 7.057520 4.160601 8.297203 7.136747 7.657279 3.081459 3.658854 2.413551 1.800610 0.000000 6.112922 5.877023 2.133705 3.941514 7.141033 6.983139 2.712719 2.733217 6.467998 2.979324 8.495939 6.036701 7.683228 6.732446 7.477839 7.916018 6.323292 5.269270 3.402271 1.103160 8.140834 7.321526 2.329761 3.785354 3.119920 3.741624 2.338976 3.776902 9.317101 8.825860 8.579096 6.066857 6.453678 5.047221 8.300138 6.636505 3.842545 8.667852 6.744880 7.197623 3.797107 4.238181 3.667016 1.797127 1.784132 0.000000 5.241712 5.431794 7.618443 5.320208 6.408685 4.914143 7.353199 8.013155 4.196238 5.806242 7.369355 6.863799 4.514719 2.856951 2.181622 3.305946 5.320679 5.164368 8.482707 7.992741 1.106163 6.803641 7.805868 7.821185 9.103394 8.013633 5.511714 5.613984 7.348511 8.395821 7.382245 6.767124 7.959451 6.503269 5.415722 2.760572 5.471025 3.562287 6.415752 4.927084 9.559035 8.402900 8.369711 9.089632 7.896809 7.514035 0.000000 5.273040 5.725756 8.619775 6.032790 6.420763 4.914767 8.318313 8.900266 4.215501 6.811491 7.209887 7.245840 4.498028 2.885436 2.181427 3.281752 5.263048 5.519706 9.341302 9.224739 1.106477 6.676727 8.930914 8.631538 10.011532 8.692728 6.736991 6.599481 6.927934 8.247536 7.357023 7.296100 8.298865 7.032446 5.387098 2.823842 6.171993 3.520561 6.266603 4.565431 10.437073 9.063280 9.275153 10.321410 9.177791 8.846566 1.778879 0.000000 5.926559 6.889160 8.750398 6.653264 6.429005 4.918964 8.836626 9.303943 4.633980 7.318237 7.042922 7.096762 4.076367 3.466849 2.177976 2.664753 6.279473 6.479224 9.405782 9.164195 1.103444 6.962464 9.344880 9.345570 10.411909 9.225070 6.978495 7.258333 6.859557 8.135602 6.917156 6.876161 8.184175 7.011037 4.747638 3.805070 6.604359 2.414069 7.330822 5.803267 10.514330 9.261336 9.139735 10.281612 8.912178 8.818506 1.785592 1.785018 0.000000 0.3521481 0.1947248 0.1534098 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14752 LenP2D= 45364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.827911787676 -922.853554217546 -0.025642429870 -923.137458324622 -0.283904107075 -921.665508017716 1.471950306906 -923.135283380681 -1.469775362965 -923.294844050532 -0.159560669851 -923.299587617742 -0.004743567211 -923.300632260797 -0.001044643055 -923.300772550796 -0.000140289999 -923.300788446108 -0.000015895312 -923.300958639695 -0.000170193587 -923.300958841537 -0.000000201842 -923.300959023029 -0.000000181492 -923.300959186528 -0.000000163498 -923.300959232753 -0.000000046225 -923.300959234040 -0.000000001287 -923.300959234249 -0.000000000209 -923.300959234302 -0.000000000054 -923.300959234 18 9.193715522946e+02 -5.745916301368e+03 2.105037676038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77425158e-02 -1.70901750e+00 -6.42395813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008035235 0.004352951 0.000400465 0.025195193 0.064721865 -0.005429331 -0.008500345 -0.007227159 -0.015390781 0.005361242 0.002476637 -0.009849000 0.005141667 0.012370864 0.005898593 0.001620887 0.002987407 0.002581895 -0.000415645 0.004744333 -0.005839839 0.001971229 -0.001339364 0.009535447 -0.008350893 0.006185865 -0.008016303 0.008788205 0.001006004 0.007553382 -0.003420970 0.002131376 0.003710221 0.002097478 0.003461379 -0.002767239 -0.005562779 -0.002035789 -0.006411916 -0.000087232 -0.002118217 -0.001099894 0.001363283 -0.006102200 0.003749705 -0.003712545 -0.002521304 -0.003396371 -0.001915431 0.016212400 0.009738336 -0.014490263 -0.056866334 0.012995630 0.005953950 0.006383690 0.015036582 0.003883994 0.004940548 0.016030630 0.007484160 -0.010394011 0.003314422 -0.005048860 -0.010800239 -0.006121502 0.000023700 -0.000073141 0.000365159 0.000349883 -0.000277143 0.001298970 0.000290639 -0.002319363 -0.004095513 0.003381892 -0.000835083 -0.001703106 -0.004827481 0.003742001 -0.003389679 -0.006972974 -0.006189466 0.002008205 -0.000689939 -0.000965720 0.005770087 -0.002659742 0.006380590 -0.002117715 -0.002904931 -0.005897437 -0.004485813 -0.003663043 -0.006047726 -0.003741046 -0.003262866 0.006012352 -0.001214660 0.006351963 -0.000008588 -0.001474454 -0.002472637 0.000148089 -0.002565900 0.004249697 -0.002240772 0.004956022 -0.003265213 -0.000668656 0.004032411 -0.000552212 -0.006182888 -0.001878552 0.011076839 -0.005795607 -0.000612646 0.001716850 -0.001760186 0.002681907 -0.004011211 -0.000604918 -0.010037955 0.004508099 0.001731616 -0.008025123 0.002366029 -0.001650886 -0.000031773 -0.005747831 -0.002155670 -0.009219571 0.000865293 -0.002053259 0.000468947 0.000993424 0.000546887 -0.000995330 -0.003524994 -0.003531186 0.005770161 0.001650950 0.000922515 0.004333481 -0.002591277 -0.002797054 -0.002319647 0.064721865 0.009221188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.328018194509 -923.328159136633 -0.000140942124 -923.328614015204 -0.000454878571 -923.328614066977 -0.000000051773 -923.328614590845 -0.000000523868 -923.328615142683 -0.000000551838 -923.328615295483 -0.000000152800 -923.328615298769 -0.000000003286 -923.328615299132 -0.000000000362 -923.328615299181 -0.000000000049 -923.328615299206 -0.000000000025 -923.328615299 11 9.185752883363e+02 -5.649842547235e+03 2.057689287933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794918 -18.725920 -14.017501 -13.998796 -9.993894 -9.959306 -9.958287 -9.927439 -9.923116 -9.915708 -9.914722 -9.911294 -9.904572 -9.901431 -9.899114 -9.897815 -9.897130 -9.892693 -9.887926 -9.879311 -9.878411 -0.968986 -0.935331 -0.844651 -0.833796 -0.775957 -0.726407 -0.707806 -0.686196 -0.673341 -0.651524 -0.641827 -0.626260 -0.611127 -0.608643 -0.572487 -0.547173 -0.535219 -0.524971 -0.508577 -0.503643 -0.471721 -0.456186 -0.440645 -0.431404 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13231 0.85938 0.93792 0.92304 1.14797 1.10547 1.17770 0.34527 0.29322 0.38476 1.13252 0.85920 0.97207 0.85854 1.16288 1.09827 1.11531 0.34199 0.40568 0.33009 1.15943 0.83091 0.83325 0.73931 0.98495 0.94174 1.07327 0.16452 0.10939 0.28070 1.15916 0.83116 0.82653 0.70045 0.99356 1.10639 1.01413 0.18787 0.35591 0.16689 1.17430 0.81411 0.72135 0.59546 0.86092 0.91320 0.84984 0.01321 0.18462 0.04754 1.17437 0.81388 0.75063 0.43352 0.85501 0.87988 0.85595 -0.04036 -0.05295 -0.00262 1.17430 0.81421 0.72579 0.62117 0.88807 0.90504 0.86495 0.15071 0.19127 0.09821 1.17437 0.81420 0.73234 0.61498 0.87990 0.84987 0.88833 0.13632 0.11557 0.14520 1.17446 0.81378 0.77037 0.35654 0.86056 0.77130 0.89643 0.03241 0.04444 0.08155 1.17430 0.81428 0.73220 0.62619 0.79769 0.89919 0.93992 0.07701 0.15473 0.13563 1.17426 0.81431 0.72417 0.70430 0.86828 0.91574 0.91859 0.14149 0.21823 0.24221 1.17428 0.81427 0.72551 0.69979 0.91108 0.91334 0.87074 0.20879 0.21918 0.16160 1.17438 0.81399 0.75081 0.55269 0.88532 0.87117 0.85932 0.20331 0.07406 0.17889 1.17429 0.81396 0.74207 0.56764 0.89553 0.88081 0.86986 0.20532 0.12766 0.21481 1.17442 0.81399 0.75622 0.40892 0.86422 0.86298 0.84300 -0.08564 -0.10050 -0.00047 1.17437 0.81405 0.74761 0.55716 0.87106 0.89004 0.85838 0.15682 0.22561 0.18261 1.17440 0.81405 0.74626 0.66101 0.79851 0.91938 0.88261 0.07416 0.19788 0.17305 1.17454 0.81416 0.79075 0.24503 0.88734 0.77180 0.82685 0.07257 0.15220 0.09078 1.17430 0.81431 0.73385 0.68822 0.87557 0.92100 0.87560 0.14531 0.20804 0.16877 1.17429 0.81434 0.73329 0.69124 0.90692 0.85660 0.91172 0.19329 0.14121 0.19832 1.17419 0.81430 0.72308 0.73347 0.92695 0.90830 0.89556 0.23763 0.21435 0.18689 0.51343 0.25581 0.51416 0.27283 0.51195 0.25353 0.51133 0.29145 0.51601 0.26159 0.51535 0.26597 0.50926 0.24242 0.51055 0.26273 0.51109 0.27394 0.51202 0.28775 0.51041 0.27738 0.51151 0.28284 0.51346 0.24560 0.51739 0.25037 0.51426 0.22984 0.48283 0.15614 0.51681 0.25466 0.51020 0.23458 0.50868 0.24488 0.50885 0.29934 0.51356 0.26138 0.51291 0.26259 0.50839 0.29852 0.51297 0.26063 0.51597 0.25240 0.50811 0.26110 0.50791 0.26075 0.51144 0.26623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307053 -0.276561 -0.117465 -0.342037 -0.174550 0.332699 -0.433734 -0.351084 0.198177 -0.351139 -0.721569 -0.698581 -0.363934 -0.491934 0.462859 -0.477703 -0.441317 0.173966 -0.604982 -0.621238 -0.814723 0.230761 0.213011 0.234513 0.197216 0.222398 0.218678 0.248319 0.226723 0.214967 0.200225 0.212204 0.205653 0.240941 0.232238 0.255900 0.361034 0.228522 0.255220 0.246441 0.191807 0.225059 0.224492 0.193086 0.226398 0.231631 0.230788 0.231342 0.222333 0.00000 -1.38093209e-01 -3.59282532e-01 -1.42533267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3510 -0.9132 -3.6228 3.7526 -128.7428 -124.7464 -128.2338 -2.9762 -13.0489 -7.1201 -1.5018 2.4946 -0.9928 -2.9762 -13.0489 -7.1201 -133.7570 -8.2536 -61.9810 -57.6233 -30.9765 -74.1973 -63.8969 -25.6139 -6.3648 -14.3967 -5272.8306 -1463.5169 -3687.2415 -537.7139 444.9764 -469.6453 380.0761 469.7244 337.8727 -1124.6631 -1616.1538 -841.6528 62.5688 148.9886 -214.2795 0 -923.3286153 5.602E-9 2.428E-5 -1.1165827,1.8546829,-0.7381002,-2.2127512,-9.7015173,-5.2936057 C01 [X(C17H28N2O2)] -0.1380932 -0.3592825 -1.4253327 @ 0.000009561 -0.000011622 0.000009748 -0.000032563 -0.000003022 -0.000038475 0.000018822 -0.000033038 0.000004420 0.000030144 -0.000017875 -0.000046766 0.000012413 0.000015573 -0.000015563 -0.000022388 -0.000025021 -0.000003787 0.000009095 -0.000041167 0.000030828 -0.000007048 0.000000670 -0.000008386 0.000020474 -0.000023098 0.000041212 -0.000032240 0.000027477 -0.000013501 -0.000023849 0.000007032 0.000015736 0.000015795 0.000020672 0.000017036 0.000004276 0.000043462 -0.000034740 0.000009079 0.000046043 -0.000035940 -0.000050116 -0.000031848 -0.000009123 0.000020408 -0.000004182 0.000027185 -0.000013074 0.000072786 -0.000112004 0.000024311 -0.000042313 0.000159707 -0.000032499 0.000030173 -0.000026701 -0.000006731 0.000000380 -0.000011962 -0.000018556 -0.000027752 0.000012439 0.000005478 0.000005729 0.000011874 0.000004074 -0.000000700 0.000004917 0.000003841 0.000008412 -0.000014034 0.000005090 0.000002926 0.000005843 0.000002861 0.000006537 0.000006060 -0.000000058 -0.000001187 -0.000001322 0.000002357 -0.000015023 0.000002044 0.000013013 0.000002544 -0.000004621 0.000006757 0.000005442 0.000000363 0.000009467 -0.000001384 -0.000001147 -0.000002926 -0.000008152 -0.000014729 -0.000008417 -0.000003344 0.000002410 -0.000007378 0.000001980 0.000000711 -0.000005503 0.000007022 0.000002064 0.000017747 0.000009996 -0.000001405 0.000015237 -0.000010041 0.000002821 0.000002878 0.000005316 0.000000380 -0.000013279 -0.000018014 0.000014749 0.000003590 -0.000024048 0.000024611 0.000004032 -0.000001287 0.000006256 -0.000010308 0.000001883 0.000007507 -0.000003248 0.000007639 0.000000802 -0.000004740 -0.000000182 0.000005392 -0.000004189 0.000005721 -0.000001777 0.000002867 0.000001649 0.000008703 0.000016674 -0.000001804 -0.000001458 0.000009004 -0.000007393 -0.000002753 -0.000000236 0.000016434 -0.000025623 264.1940999999998 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000208467 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4788.inp" -scrdir="/scratch/" chk=000208467-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 000208467 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000080 0.089420 0.024735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.772696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.2493578415 266 616 266 80 80 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689617 0.000000 4.734022 5.343793 0.000000 2.762455 2.342302 3.166629 0.000000 2.803617 6.453017 5.608689 5.020767 0.000000 2.404713 5.761721 5.792823 4.545627 1.530292 0.000000 5.081259 3.792312 2.539981 2.518517 6.991059 6.801826 0.000000 4.882636 4.667316 1.486730 2.939250 6.327524 6.467578 1.545360 0.000000 1.422582 4.377251 5.382911 3.446682 2.565071 1.426358 5.880503 5.796848 0.000000 4.213412 2.908397 2.963715 1.468630 6.270259 5.784959 1.550836 2.589966 4.755064 0.000000 4.247443 7.924583 6.964104 6.565092 1.545921 2.575186 8.504402 7.760610 3.854917 7.802865 0.000000 3.325361 6.622758 4.478554 4.747006 1.555910 2.529331 6.285172 5.427844 3.310480 5.760822 2.547170 0.000000 3.688407 6.690476 6.769434 5.549324 2.587413 1.412859 7.803354 7.572411 2.416144 6.651771 3.002023 3.448244 0.000000 2.489812 4.144128 6.048600 3.673723 3.875624 2.481524 6.141383 6.391120 1.411710 4.783532 5.020195 4.559096 2.807418 0.000000 3.778392 5.401714 7.008518 4.896670 4.414715 2.885035 7.261888 7.528503 2.456847 5.835450 5.256313 5.136906 2.457142 1.419151 0.000000 4.225698 6.552423 7.319500 5.704457 3.891903 2.473894 8.013662 8.047781 2.804449 6.683388 4.396306 4.662960 1.414827 2.431950 1.413527 0.000000 1.469177 2.440133 5.118568 2.460755 4.250894 3.741212 4.720911 4.857690 2.479800 3.860521 5.645375 4.733824 4.885304 2.899110 4.312622 5.121798 0.000000 2.532704 1.271961 4.445551 1.370275 5.240804 4.640938 3.470010 4.002141 3.322220 2.498608 6.739769 5.352834 5.665218 3.381509 4.729415 5.711993 1.542238 0.000000 4.958868 6.324967 1.480600 4.157920 5.207562 5.773775 3.842417 2.450689 5.661419 4.307299 6.382835 3.909690 6.811158 6.597195 7.534966 7.615392 5.601052 5.295376 0.000000 5.960038 6.264564 1.479893 4.142892 6.675302 6.745417 3.062617 2.473411 6.394360 3.497933 7.961630 5.434553 7.522279 6.880551 7.661697 7.948295 6.343135 5.494378 2.440629 0.000000 5.037804 5.797742 7.994254 5.684081 5.934086 4.404580 7.917339 8.429383 3.847696 6.397640 6.738964 6.603115 3.858856 2.547994 1.519583 2.559668 5.255426 5.420370 8.702134 8.500005 0.000000 2.393239 6.039509 5.614849 4.825721 1.106884 2.135477 6.781470 6.096188 2.661838 6.172728 2.164345 2.159009 3.399012 4.051324 4.852031 4.573870 3.705939 4.863881 5.193199 6.847271 6.341072 0.000000 6.077830 4.618995 2.957358 3.438599 7.868781 7.640756 1.107409 2.200061 6.759148 2.168452 9.363876 7.054847 8.544922 6.919001 7.932263 8.683423 5.750316 4.424918 4.325255 2.932568 8.476182 7.747260 0.000000 5.345313 3.501894 3.451652 2.904944 7.502306 7.325233 1.106400 2.157997 6.293540 2.185085 9.023820 6.941103 8.401715 6.534080 7.749112 8.596072 4.715674 3.457061 4.581434 4.099454 8.362489 7.145857 1.775374 0.000000 5.916553 5.560709 2.166681 4.026376 7.239277 7.499654 2.183685 1.121056 6.881324 3.537091 8.615338 6.253571 8.620043 7.508844 8.646774 9.140335 5.858749 5.010836 2.785654 2.766772 9.542463 6.974011 2.459159 2.540472 0.000000 4.240944 4.322581 2.095916 2.765785 5.783113 6.029911 2.168721 1.106800 5.341852 2.937486 7.207731 5.047991 7.255238 6.073459 7.312405 7.821276 4.175819 3.573808 2.584259 3.398798 8.308980 5.388071 3.085702 2.392031 1.787885 0.000000 4.549313 3.793224 2.828004 2.089985 6.232276 5.687891 2.188839 2.970743 4.819908 1.104648 7.713911 5.585311 6.387540 4.788428 5.634410 6.373665 4.486404 3.270379 4.219805 2.992950 6.165773 6.327809 2.426228 3.085416 3.891272 3.528501 0.000000 4.733533 2.494460 4.046934 2.087127 7.024234 6.373121 2.187229 3.520090 5.201346 1.103869 8.556758 6.674677 7.160267 4.964528 5.978426 7.001572 4.099851 2.581798 5.401659 4.457859 6.303064 6.895361 2.576921 2.425732 4.352780 3.815528 1.793643 0.000000 4.485446 8.107116 7.808689 7.028112 2.206501 2.808731 9.136859 8.499950 3.995696 8.344564 1.105114 3.521695 3.053909 5.026993 5.172804 4.311897 5.764672 7.002104 7.316970 8.852539 6.590001 2.558748 10.039436 9.580465 9.394004 7.884452 8.320438 9.001595 0.000000 4.798729 8.471572 7.134212 7.057827 2.185964 3.518090 8.807661 7.902370 4.679326 8.281806 1.105679 2.807845 4.090251 5.943785 6.300304 5.490645 6.159546 7.269103 6.346190 8.178086 7.797656 2.462695 9.679889 9.294150 8.655428 7.293506 8.244210 9.100730 1.790033 0.000000 4.939187 8.535582 7.220929 7.031426 2.209434 2.922992 8.913474 8.180841 4.328743 8.161195 1.106377 2.786477 2.904334 5.345538 5.337309 4.268228 6.378000 7.338231 6.650155 8.050109 6.763100 3.099363 9.688413 9.537304 9.035638 7.754920 7.924508 8.933463 1.790560 1.779598 0.000000 4.100592 7.249954 4.800124 5.276545 2.201041 2.814416 6.743743 5.947086 3.765591 6.136724 2.815976 1.106341 3.297556 4.816522 5.122674 4.460174 5.511636 5.997984 4.296541 5.491357 6.526694 3.087116 7.393314 7.516458 6.765862 5.745071 5.765211 7.046463 3.820063 3.204524 2.602316 0.000000 4.044128 7.303752 4.707969 5.421066 2.203822 3.494867 6.688800 5.621218 4.265858 6.395013 2.779896 1.106687 4.423807 5.579805 6.209999 5.704686 5.382641 6.037426 3.807541 5.700905 7.689244 2.502333 7.459202 7.300548 6.298724 5.177401 6.282988 7.366099 3.814665 2.585551 3.089374 1.792689 0.000000 2.823997 5.743638 3.455425 3.735411 2.209404 2.760487 5.181840 4.364359 3.056244 4.689955 3.515666 1.104151 3.824544 4.232884 5.008330 4.822707 4.091657 4.476520 3.086392 4.492575 6.398517 2.509409 5.956856 5.854780 5.239829 4.029378 4.549854 5.635751 4.382510 3.807692 3.820103 1.789555 1.791558 0.000000 4.568673 7.739561 7.346066 6.477963 2.798534 2.167930 8.628116 8.266139 3.415152 7.551187 2.658330 3.585512 1.095348 3.902586 3.439255 2.167404 5.854359 6.674171 7.216668 8.045661 4.725767 3.749976 9.345999 9.273145 9.268210 7.958134 7.224998 8.128220 2.727570 3.726616 2.221292 3.237890 4.420116 4.217976 0.000000 2.756842 3.266469 6.091967 3.310028 4.749571 3.473430 5.728715 6.209764 2.185299 4.325174 5.986091 5.337872 3.902842 1.095545 2.170730 3.421851 2.583542 2.762007 6.822773 6.914570 2.734134 4.756522 6.493552 5.998163 7.315853 5.910427 4.481848 4.292307 5.986840 6.848870 6.381283 5.676041 6.315694 4.839502 4.998009 0.000000 2.314493 3.242165 2.696223 1.025159 4.157626 3.849992 2.958000 2.868772 2.984096 2.142469 5.697427 3.747383 4.917900 3.535462 4.707422 5.281140 2.579285 2.075391 3.446346 3.805940 5.712234 4.040698 3.861963 3.516366 3.981920 2.627798 2.400396 2.987483 6.254458 6.153607 6.133308 4.287240 4.415736 2.716512 5.759846 3.485532 0.000000 5.321420 7.523156 8.214120 6.704055 4.764195 3.457791 8.952636 9.013885 3.900520 7.592322 5.023743 5.491662 2.177849 3.428890 2.174993 1.096140 6.195823 6.738220 8.507251 8.728278 2.770366 5.525548 9.559281 9.573410 10.099114 8.844061 7.195336 7.873552 4.876977 6.124646 4.708878 5.130745 6.505767 5.738009 2.487735 4.330882 6.293755 0.000000 2.051919 2.865521 5.317285 3.030153 4.569081 4.388768 4.899179 4.866080 3.318170 4.361677 5.893430 5.033253 5.647975 3.938431 5.335561 6.044482 1.104154 2.160587 5.634929 6.660149 6.316469 3.796773 5.986279 4.720888 5.744780 3.999674 5.120037 4.646037 6.008952 6.231241 6.745148 5.948887 5.480703 4.420199 6.534858 3.666082 3.113033 7.127812 0.000000 2.141274 2.632345 6.145920 3.292924 4.718042 3.972485 5.596518 5.890066 2.662565 4.595164 5.978658 5.450343 4.921538 2.681998 3.997320 4.942087 1.104667 2.165011 6.671209 7.303169 4.762832 4.213175 6.578276 5.535095 6.896587 5.246131 5.186234 4.624890 5.905817 6.591557 6.705739 6.162585 6.166516 4.932272 5.932457 2.208423 3.520552 5.959722 1.792332 0.000000 5.969559 7.111513 2.177261 5.056063 6.181248 6.848500 4.271701 2.789527 6.748398 5.042497 7.270175 4.860825 7.896335 7.694858 8.651650 8.727948 6.523028 6.167636 1.119149 2.769047 9.806277 6.109102 4.607260 4.915816 2.659192 3.005183 5.002722 6.101868 8.225769 7.112349 7.540274 5.235274 4.580421 4.129764 8.258237 7.881251 4.447001 9.611555 6.440462 7.613983 0.000000 4.288303 5.975748 2.126258 3.960480 4.565536 5.271031 4.069924 2.675263 5.154251 4.444829 5.749363 3.439822 6.445626 6.226838 7.261225 7.340644 4.952226 4.892701 1.104589 3.398353 8.512739 4.370455 4.778129 4.625042 3.124159 2.325094 4.560735 5.505023 6.625498 5.646368 6.174293 4.084998 3.242318 2.655908 6.869384 6.471514 3.195460 8.294079 4.847068 6.033834 1.799543 0.000000 5.164821 6.941207 2.125162 4.662967 4.894429 5.498312 4.648443 3.406324 5.623738 4.865799 5.929813 3.432521 6.383348 6.574219 7.341225 7.241494 6.032351 5.834657 1.104607 2.674707 8.543443 5.097457 5.055447 5.492494 3.802276 3.589229 4.562257 5.967701 6.935623 5.911385 6.033406 3.578469 3.331412 2.790590 6.658413 6.951272 3.825784 8.049742 6.189284 7.048126 1.800205 1.787293 0.000000 6.883409 7.041167 2.174655 5.034045 7.555415 7.750023 3.511399 2.799066 7.420003 4.302720 8.797389 6.251491 8.568422 7.955612 8.770527 9.045146 7.211417 6.342704 2.775932 1.119455 9.611525 7.670251 3.196052 4.415989 2.623965 3.769739 3.926656 5.201873 9.723318 8.911082 8.899553 6.335722 6.363805 5.348019 9.053177 7.961993 4.747622 9.826781 7.413119 8.208208 2.636232 3.793867 3.116373 0.000000 6.135611 6.899673 2.120876 4.661575 6.429472 6.514739 4.038310 3.420687 6.368460 4.184567 7.596308 5.094010 7.144211 6.872460 7.487539 7.603758 6.732943 6.026766 2.658320 1.104470 8.358297 6.768586 3.945115 5.105176 3.781276 4.208062 3.483973 5.149960 8.534918 7.833903 7.542860 4.944129 5.379949 4.288832 7.553289 7.057520 4.160602 8.297203 7.136748 7.657279 3.081458 3.658854 2.413552 1.800610 0.000000 6.112922 5.877022 2.133706 3.941514 7.141033 6.983139 2.712719 2.733217 6.467997 2.979324 8.495939 6.036701 7.683227 6.732445 7.477838 7.916018 6.323292 5.269270 3.402271 1.103159 8.140833 7.321526 2.329762 3.785354 3.119920 3.741624 2.338976 3.776903 9.317101 8.825860 8.579096 6.066857 6.453678 5.047222 8.300138 6.636505 3.842545 8.667851 6.744880 7.197623 3.797107 4.238181 3.667016 1.797127 1.784132 0.000000 5.241713 5.431794 7.618444 5.320208 6.408685 4.914143 7.353199 8.013155 4.196238 5.806241 7.369355 6.863799 4.514719 2.856951 2.181622 3.305946 5.320679 5.164368 8.482707 7.992741 1.106164 6.803641 7.805868 7.821186 9.103394 8.013632 5.511714 5.613985 7.348511 8.395821 7.382245 6.767123 7.959451 6.503269 5.415722 2.760572 5.471025 3.562287 6.415752 4.927085 9.559034 8.402901 8.369711 9.089632 7.896809 7.514035 0.000000 5.273040 5.725756 8.619775 6.032790 6.420763 4.914767 8.318312 8.900266 4.215500 6.811490 7.209887 7.245840 4.498028 2.885436 2.181427 3.281752 5.263048 5.519706 9.341302 9.224739 1.106477 6.676727 8.930913 8.631538 10.011532 8.692727 6.736990 6.599481 6.927934 8.247535 7.357023 7.296100 8.298864 7.032446 5.387098 2.823842 6.171992 3.520561 6.266603 4.565431 10.437073 9.063281 9.275153 10.321410 9.177790 8.846566 1.778879 0.000000 5.926560 6.889160 8.750399 6.653264 6.429006 4.918964 8.836626 9.303944 4.633980 7.318237 7.042922 7.096762 4.076367 3.466849 2.177976 2.664753 6.279474 6.479224 9.405782 9.164195 1.103444 6.962464 9.344881 9.345570 10.411909 9.225070 6.978496 7.258334 6.859557 8.135602 6.917157 6.876161 8.184175 7.011038 4.747638 3.805071 6.604359 2.414069 7.330823 5.803268 10.514330 9.261337 9.139736 10.281613 8.912178 8.818506 1.785592 1.785018 0.000000 C17H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,21,19,20,7,16,13,10,8,14,17,5,15,6,9,18,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,14.3,15.3,16.3,17.3,20.1/rA:49OO1NNCC3CCC3CCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s1s6;s4s7;s5;s5;s6;s9;s14;s13s15;s1;s2s4s17;s3;s3;s15;s5;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s4;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3521481 0.1947248 0.1534098 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= 16653 NPrTT= 83146 LenC2= 14752 LenP2D= 45364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.866363904115 -922.849577696044 0.016786208071 -923.135949057795 -0.286371361751 -922.185501636995 0.950447420801 -923.249898306059 -1.064396669065 -923.323222901300 -0.073324595240 -923.327441613617 -0.004218712317 -923.328115585479 -0.000673971862 -923.328156801721 -0.000041216242 -923.328466585661 -0.000309783940 -923.328465206681 0.000001378980 -923.328467562920 -0.000002356239 -923.328467666288 -0.000000103367 -923.328467817946 -0.000000151658 -923.328467824054 -0.000000006108 -923.328467824534 -0.000000000481 -923.328467824602 -0.000000000067 -923.328467824627 -0.000000000025 -923.328467825 18 9.185760070826e+02 -5.649843929646e+03 2.057690096898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064483. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.29D+02 6.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.32D+02 2.04D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.06D-01 3.86D-02. 147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.93D-05 5.53D-04. 69 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.28D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.05D-13 4.70D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.31D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.79D-15 Solved reduced A of dimension 661 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.145 2.578 228.249 17.981 -4.328 173.360 321.643 11.304 400.533 54.219 0.468 310.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5370.800S 2017-11-10T06:01:28.000+01:00 -18.79492 -18.72591 -14.01748 -13.99880 -9.99388 -9.95930 -9.95828 -9.92743 -9.92311 -9.91570 -9.91473 -9.91128 -9.90456 -9.90143 -9.89910 -9.89780 -9.89710 -9.89268 -9.88792 -9.87931 -9.87841 -0.96898 -0.93532 -0.84465 -0.83379 -0.77593 -0.72640 -0.70780 -0.68619 -0.67333 -0.65152 -0.64182 -0.62626 -0.61113 -0.60864 -0.57248 -0.54717 -0.53521 -0.52496 -0.50857 -0.50363 -0.47171 -0.45617 -0.44064 -0.43140 -0.42529 -0.42069 -0.41191 -0.40803 -0.39599 -0.38669 -0.37817 -0.37601 -0.37347 -0.37330 -0.36774 -0.35756 -0.35093 -0.34560 -0.34174 -0.33700 -0.33376 -0.33275 -0.32769 -0.32471 -0.32066 -0.30872 -0.30638 -0.30073 -0.29449 -0.29363 -0.29147 -0.27999 -0.27436 -0.26848 -0.21381 -0.20855 -0.20077 -0.18565 -0.17199 -0.03143 -0.02111 -0.01637 0.03983 0.05389 0.08193 0.08388 0.08920 0.09414 0.09644 0.10155 0.10375 0.11058 0.11442 0.11624 0.12335 0.13009 0.13222 0.13374 0.13816 0.14221 0.14645 0.15030 0.15185 0.15595 0.15995 0.16255 0.16685 0.17039 0.17381 0.17831 0.17991 0.18325 0.18375 0.18625 0.18865 0.19739 0.20255 0.20503 0.20908 0.21773 0.22320 0.22803 0.23516 0.23590 0.24036 0.24657 0.25280 0.25880 0.26029 0.26777 0.27695 0.28415 0.28870 0.28977 0.29398 0.30179 0.31071 0.31098 0.31886 0.32608 0.32663 0.33517 0.33886 0.34541 0.35551 0.35951 0.35984 0.36248 0.37153 0.37894 0.38042 0.38451 0.38849 0.39709 0.40105 0.40742 0.41140 0.42131 0.42709 0.43386 0.43768 0.44593 0.45763 0.46002 0.46462 0.48329 0.49391 0.49678 0.50611 0.51294 0.51406 0.52932 0.53620 0.54625 0.55545 0.57323 0.58790 0.62725 0.63510 0.64330 0.66051 0.66513 0.68838 0.69823 0.70914 0.74266 0.75752 0.76969 0.77253 0.80319 0.82405 0.82782 0.85596 0.87393 0.88065 0.89513 0.90112 0.90463 0.92646 0.94164 0.94571 0.94966 0.95844 0.97694 0.99360 1.00146 1.00449 1.02307 1.02880 1.04080 1.05316 1.06132 1.06417 1.07770 1.08151 1.08618 1.09083 1.10799 1.11172 1.11919 1.12263 1.13460 1.14820 1.16334 1.16656 1.18504 1.19048 1.20375 1.20899 1.24811 1.25062 1.28571 1.29936 1.30553 1.32355 1.34119 1.35497 1.37715 1.45255 1.47721 1.48577 1.58553 1.70717 1.83186 22.32521 22.42192 22.49257 22.54467 22.55395 22.57632 22.59060 22.59629 22.60259 22.60998 22.64478 22.65030 22.65695 22.69328 22.71871 22.72656 22.81475 31.49171 31.52739 41.56623 41.57509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.307027 -0.276613 -0.117469 -0.342282 -0.174743 0.332632 -0.433542 -0.351105 0.197925 -0.350887 -0.721512 -0.698499 -0.363597 -0.491649 0.462743 -0.477724 -0.441078 0.174068 -0.605090 -0.621031 -0.814775 0.230787 0.212963 0.234450 0.197175 0.222377 0.218595 0.248252 0.226703 0.214948 0.200179 0.212191 0.205617 0.240923 0.232226 0.255892 0.361072 0.228491 0.255120 0.246435 0.191825 0.225071 0.224520 0.193048 0.226353 0.231576 0.230782 0.231342 0.222341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.307027 -0.276613 -0.117469 0.018790 0.056044 0.332632 0.013872 0.068447 0.197925 0.115961 -0.079682 -0.039768 -0.131371 -0.235757 0.462743 -0.249233 0.060477 0.174068 0.036326 0.029947 -0.130310 0.00000 -4.79913447e-01 1.24312399e+00 6.36282802e-01 2.13144629e+02 2.57805535e+00 2.28248760e+02 1.79814205e+01 -4.32810332e+00 1.73360385e+02 -11.6514 -8.5400 -0.0003 0.0004 0.0007 5.7229 7.9865 15.2199 24.4008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8750 15.1058 24.2449 32.8539 34.7092 46.6431 55.3372 77.0281 87.5495 108.5106 119.9058 146.2936 162.5648 200.7035 205.4714 210.7440 226.4394 233.7476 245.9851 253.3857 255.1492 292.4708 295.3610 324.1603 342.8351 354.3951 367.6393 397.3937 402.3958 426.4702 441.4559 474.8132 505.0264 521.5337 561.6086 568.6313 589.7033 596.7956 659.4827 689.3594 714.5352 722.9931 742.2021 745.3439 785.2133 821.5069 858.8788 866.1877 881.1098 890.5293 907.1194 920.6796 949.6102 956.6093 981.3392 987.3032 995.7868 1003.2430 1020.1981 1033.9336 1046.7303 1059.2798 1066.7954 1079.4915 1089.9388 1093.2341 1119.8967 1123.1280 1139.7929 1152.5254 1165.2165 1166.3758 1213.1885 1218.6511 1226.8252 1243.7287 1249.5436 1260.1533 1266.4843 1284.1628 1292.5891 1303.0702 1323.7078 1330.8953 1347.7047 1355.5116 1372.3009 1375.3757 1384.3021 1391.6438 1396.9917 1406.1743 1419.3899 1442.3293 1448.7311 1450.7803 1457.6943 1460.0612 1465.6634 1469.0734 1469.1170 1471.0854 1475.2485 1478.1779 1479.1345 1482.8064 1486.6882 1488.8544 1493.5298 1504.9313 1585.7901 1618.5394 1619.4294 2846.3800 2859.7865 2874.1647 2969.2384 2975.1426 2976.4329 2992.5880 3002.1919 3013.4700 3015.4880 3017.2501 3022.2010 3031.9801 3051.8672 3054.1157 3061.1931 3069.4957 3077.1713 3080.1310 3082.4909 3082.7243 3084.2611 3085.1350 3088.8353 3125.3604 3139.5037 3151.9403 3508.1486 1.0577 3.8993 3.4292 3.6844 3.3629 3.3294 6.8051 3.7137 3.1076 3.0697 3.7908 3.3894 2.9031 2.0032 1.5856 2.4773 1.6356 1.4870 2.1901 1.1092 1.3491 2.9575 2.7492 2.6980 3.0004 2.0272 3.1119 2.3275 2.9643 2.3552 3.5259 3.6028 3.7347 4.3833 4.3238 3.0039 3.7052 3.4102 4.0188 3.7091 2.4250 2.0321 1.3932 2.7848 2.9198 1.3030 2.7496 1.4047 2.7962 2.8497 2.7213 1.2983 1.3525 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37.3326 6.0786 49.5391 30.7112 12.7630 12.0165 37.5816 10.4635 6.6150 40.9399 4.0521 12.2649 6.8518 5.8364 55.8973 0.3537 13.7637 6.3574 2.3935 4.3313 7.3206 104.0179 2.3818 14.2573 13.5016 41.7936 0.3303 5.8442 12.0758 2.7369 4.9928 15.3341 1.9171 4.4073 9.1488 8.8828 38.2727 5.3006 5.5378 32.9758 27.9404 20.7104 20.9247 6.3478 2.4603 18.5737 11.0989 32.7228 26.9809 1.5003 13.5071 4.1149 10.4922 204.3779 47.8975 25.3724 137.8290 139.8156 65.2198 62.6398 263.6695 40.3606 42.4046 31.0122 37.2715 3.0490 41.2290 2.9627 25.9619 50.0567 33.8074 44.3259 21.1575 3.3925 84.6811 31.4160 20.1503 40.0017 30.3163 12.0415 20.7096 33.3556 12.9937 13.3071 18.3672 55.9795 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 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