Gaussian 09 GINC-KIMIK2022 CBGUSER 000257842 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26878.inp" -scrdir="/scratch/" chk=000257842.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 000257842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 20 21 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 12 11 13 14 34 15 35 16 36 17 37 18 38 19 39 18 40 19 41 20 21 22 23 42 43 44 45 46 47 1.2147 1.2147 1.5337 1.5337 1.1074 1.1074 1.5372 1.1081 1.108 1.5372 1.108 1.1081 1.5038 1.1093 1.1094 1.5038 1.1093 1.1094 1.4039 1.4047 1.4039 1.4047 1.3941 1.0886 1.3941 1.0886 1.3954 1.0883 1.3954 1.0883 1.406 1.0953 1.406 1.0953 1.402 1.0901 1.402 1.0901 1.4936 1.4936 1.5031 1.5031 1.0971 1.0971 1.1016 1.0971 1.0971 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 18 2 2 19 20 20 20 42 42 43 21 21 21 45 45 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 12 12 11 13 13 14 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 18 40 40 19 41 41 16 20 20 17 21 21 18 22 22 19 23 23 42 43 44 43 44 44 45 46 47 46 47 47 111.1585 109.929 109.9567 109.9573 109.9293 105.7711 111.3933 110.127 110.1522 109.6518 109.6686 105.6896 111.3934 110.1523 110.1267 109.6686 109.6523 105.689 110.5841 110.0042 109.9756 110.5361 110.5042 105.1054 110.5846 110.0044 109.9764 110.5359 110.5035 105.1049 120.2951 120.2498 119.4539 120.295 120.2499 119.4539 120.0785 120.0891 119.8323 120.0785 120.0891 119.8324 120.3267 119.8809 119.7924 120.3266 119.8809 119.7924 120.5745 120.4859 118.9396 120.5745 120.4859 118.9396 120.3446 119.1761 120.4793 120.3445 119.1761 120.4793 119.2216 117.7764 123.002 119.2216 117.7764 123.002 121.0756 120.8044 118.1199 121.0756 120.8044 118.12 111.9241 111.9305 110.5615 108.0165 107.0746 107.0855 111.9239 111.9306 110.5616 108.0166 107.0746 107.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 30 30 31 31 5 5 32 32 33 33 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 16 16 15 15 17 17 1 1 1 18 18 18 2 2 2 19 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 12 10 12 10 12 11 13 11 13 11 13 14 34 14 34 16 36 16 36 15 35 15 35 17 37 17 37 18 38 18 38 19 39 19 39 18 40 18 40 19 41 19 41 16 20 16 20 17 21 17 21 14 20 14 20 15 21 15 21 1 22 1 22 2 23 2 23 42 43 44 42 43 44 45 46 47 45 46 47 -179.5972 58.5152 -57.6709 58.422 -63.4656 -179.6517 -57.6329 -179.5205 64.2934 -179.5921 -57.6655 58.5198 -57.6277 64.2988 -179.5159 58.4277 -179.6458 -63.4605 -179.5469 58.0749 -57.2284 -57.3845 -179.7627 64.9341 58.2472 -64.131 -179.4343 -179.5353 58.0865 -57.2167 58.2585 -64.1197 -179.4229 -57.3728 -179.751 64.9458 90.4276 -89.1621 -147.5059 32.9043 -31.581 148.8293 90.4229 -89.1667 -147.5103 32.9001 -31.5866 148.8238 -179.7803 0.1261 -0.1872 179.7191 179.7821 -0.1119 0.1889 -179.7051 -179.7802 0.1263 -0.1873 179.7192 179.782 -0.1121 0.1889 -179.7052 0.0524 -179.9478 -179.8542 0.1456 0.0526 -179.9477 -179.8542 0.1456 -0.055 179.9541 179.8391 -0.1518 -0.0549 179.9541 179.8393 -0.1517 0.082 -179.9472 -179.9178 0.053 0.0819 -179.9474 -179.9179 0.0529 -0.0806 179.9502 179.9102 -0.059 -0.0806 179.9502 179.9102 -0.0589 -0.2108 179.7831 179.7588 -0.2472 -0.2111 179.782 179.7585 -0.2484 -119.1648 119.4051 0.1111 60.8412 -60.5889 -179.8828 -119.1642 119.4057 0.1117 60.8427 -60.5874 -179.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 12423 LenP2D= 38379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.04D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00140 0.00179 0.00298 0.00300 0.00351 0.00719 0.00724 0.00822 0.00846 0.01462 0.01489 0.01678 0.01682 0.01892 0.02010 0.02033 0.02041 0.02049 0.02074 0.02086 0.02092 0.02093 0.02108 0.02111 0.02114 0.02118 0.02146 0.02432 0.03353 0.03450 0.03485 0.03532 0.04032 0.04112 0.04760 0.04780 0.04842 0.05363 0.05453 0.06311 0.07251 0.07275 0.07445 0.08169 0.08289 0.08373 0.08933 0.09296 0.11587 0.12101 0.12190 0.12232 0.12713 0.12846 0.15412 0.15743 0.15984 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16063 0.16104 0.16297 0.19554 0.21176 0.21846 0.21893 0.21914 0.22003 0.22153 0.22315 0.22840 0.22958 0.23983 0.24202 0.24463 0.24840 0.24991 0.25001 0.25007 0.25125 0.25614 0.28572 0.28766 0.29079 0.29764 0.31552 0.31976 0.32051 0.32178 0.32494 0.32651 0.32660 0.32673 0.32711 0.32798 0.32808 0.32818 0.32840 0.32869 0.33061 0.33218 0.33507 0.33904 0.33967 0.34002 0.34008 0.34080 0.34204 0.34538 0.34805 0.34874 0.34979 0.34987 0.35004 0.35110 0.41307 0.41357 0.41630 0.41653 0.44730 0.44893 0.45099 0.45305 0.45394 0.45443 0.46512 0.47234 0.77276 0.97775 RFO step: Lambda=-1.13427591D-08. 1 2 3 0.00219809 0.00000223 0.00000000 0.00000134 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.39476 2.39482 2.91888 2.91891 2.09801 2.09841 2.94037 2.09440 2.09482 2.94025 2.09447 2.09470 2.87118 2.09387 2.09264 2.87114 2.09255 2.09408 2.68597 2.68329 2.68766 2.68165 2.65801 2.07297 2.65623 2.07327 2.66317 2.07315 2.66493 2.07284 2.68683 2.06987 2.68800 2.06988 2.68539 2.06986 2.68419 2.06984 2.83919 2.83904 2.88456 2.88464 2.08987 2.09030 2.07937 2.09012 2.08995 2.07942 1.97112 1.90888 1.90851 1.90924 1.90822 1.85421 1.96363 1.91674 1.91474 1.90527 1.90461 1.85566 1.96337 1.91673 1.91473 1.90539 1.90478 1.85568 1.96344 1.89292 1.89622 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0.00048 0.00028 0.00027 0.00031 0.00033 0.00032 0.00036 0.00032 0.00031 0.00035 -0.00125 -0.00117 -0.00120 -0.00112 -0.00116 -0.00108 -0.00362 -0.00382 -0.00358 -0.00378 -0.00366 -0.00386 0.00008 0.00008 0.00001 0.00001 -0.00006 -0.00003 0.00001 0.00005 -0.00028 -0.00019 -0.00009 0.00000 0.00019 0.00036 -0.00001 0.00017 -0.00001 -0.00006 -0.00001 -0.00006 0.00011 0.00005 0.00002 -0.00004 -0.00003 0.00004 -0.00007 0.00001 0.00007 0.00012 -0.00010 -0.00006 -0.00001 -0.00010 0.00004 -0.00004 -0.00004 -0.00008 0.00002 -0.00002 0.00003 0.00012 -0.00005 0.00004 -0.00005 -0.00001 -0.00010 -0.00006 -0.00047 -0.00027 -0.00056 -0.00036 0.00007 0.00004 0.00003 0.00000 0.00202 0.00201 0.00177 0.00181 0.00181 0.00156 0.00032 0.00031 0.00027 0.00035 0.00033 0.00030 2.39478 2.39485 2.91889 2.91892 2.09801 2.09841 2.94040 2.09440 2.09481 2.94024 2.09446 2.09470 2.87118 2.09386 2.09265 2.87116 2.09253 2.09411 2.68598 2.68328 2.68771 2.68160 2.65800 2.07297 2.65620 2.07328 2.66319 2.07315 2.66497 2.07283 2.68684 2.06987 2.68803 2.06988 2.68539 2.06986 2.68416 2.06983 2.83919 2.83903 2.88457 2.88466 2.08991 2.09026 2.07937 2.09012 2.08995 2.07942 1.97114 1.90883 1.90856 1.90921 1.90824 1.85421 1.96364 1.91670 1.91479 1.90525 1.90462 1.85566 1.96336 1.91671 1.91474 1.90534 1.90482 1.85568 1.96341 1.89296 1.89616 1.92143 1.92065 1.86637 1.96416 1.89707 1.89186 1.92179 1.91992 1.86615 2.11301 2.10712 2.06257 2.10700 2.11314 2.06260 2.11231 2.08070 2.09016 2.11241 2.08100 2.08975 2.11321 2.08127 2.08869 2.11309 2.08096 2.08913 2.10514 2.12036 2.05768 2.10511 2.12074 2.05732 2.10292 2.08193 2.09832 2.10285 2.08181 2.09852 2.07021 2.07187 2.14110 2.07031 2.07123 2.14164 2.10683 2.10143 2.07493 2.10660 2.10138 2.07521 1.93952 1.93785 1.90223 1.87502 1.90495 1.90369 1.93870 1.93882 1.90219 1.87514 1.90393 1.90446 -3.13063 1.02666 -1.00689 1.02212 -1.10379 -3.13733 -1.00163 -3.12753 1.12211 3.13912 -1.01823 1.01534 -1.01384 1.11200 -3.13762 1.00994 3.13578 -1.11384 3.13821 1.00861 -1.01412 -1.01258 3.14100 1.11827 1.00870 -1.12090 3.13956 -3.12814 1.02163 -1.00072 1.02276 -1.11066 -3.13301 -0.99872 -3.13215 1.12869 1.65153 -1.45589 -2.51826 0.65750 -0.46540 2.71037 1.42678 -1.68219 -2.73700 0.43721 -0.68464 2.48957 -3.10605 0.04089 0.00222 -3.13403 3.10597 -0.04214 -0.00242 3.13266 -3.10869 0.04042 0.00120 -3.13287 3.10844 -0.03783 -0.00134 3.13558 -0.00023 -3.13736 3.13599 -0.00114 -0.00037 -3.13747 3.13367 -0.00343 0.00063 3.13729 -3.13442 0.00224 0.00064 3.13808 -3.13625 0.00118 -0.00160 -3.13956 3.13569 -0.00227 -0.00036 -3.13842 3.13691 -0.00115 0.00139 3.13921 -3.13522 0.00260 0.00022 3.13813 -3.13717 0.00073 0.00027 -3.14151 -3.13754 0.00387 -0.00468 3.13684 3.14060 -0.00106 -2.11120 2.08609 -0.01125 1.03057 -1.05531 3.13052 -2.09394 2.10310 0.00422 1.04772 -1.03842 -3.13730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.008738 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213092e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 20 21 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 12 11 13 14 34 15 35 16 36 17 37 18 38 19 39 18 40 19 41 20 21 22 23 42 43 44 45 46 47 1.2673 1.2673 1.5446 1.5446 1.1102 1.1104 1.556 1.1083 1.1085 1.5559 1.1083 1.1085 1.5194 1.108 1.1074 1.5193 1.1073 1.1081 1.4214 1.4199 1.4222 1.4191 1.4066 1.097 1.4056 1.0971 1.4093 1.0971 1.4102 1.0969 1.4218 1.0953 1.4224 1.0953 1.421 1.0953 1.4204 1.0953 1.5024 1.5024 1.5264 1.5265 1.1059 1.1061 1.1004 1.106 1.106 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 18 2 2 19 20 20 20 42 42 43 21 21 21 45 45 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 12 12 11 13 13 14 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 18 40 40 19 41 41 16 20 20 17 21 21 18 22 22 19 23 23 42 43 44 43 44 44 45 46 47 46 47 47 112.9366 109.3707 109.3498 109.3913 109.3332 106.2384 112.508 109.8213 109.7066 109.1638 109.126 106.3215 112.4926 109.8203 109.7062 109.1707 109.1358 106.3226 112.497 108.4563 108.6454 110.0878 110.0452 106.9346 112.5334 108.6936 108.3956 110.1123 110.0043 106.9245 121.0689 120.7265 118.1768 120.726 121.0696 118.1787 121.0263 119.2161 119.757 121.0321 119.2321 119.7344 121.0778 119.2486 119.6725 121.0707 119.2311 119.6977 120.6155 121.4868 117.8973 120.6138 121.5086 117.8771 120.4886 119.286 120.2248 120.4844 119.2794 120.2358 118.6149 118.7095 122.6752 118.6203 118.6733 122.706 120.7121 120.4037 118.8842 120.6992 120.4012 118.8996 111.1379 111.0187 108.9901 107.4306 109.151 109.0676 111.0812 111.0838 108.9887 107.4371 109.0883 109.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5 5 5 24 24 24 25 25 25 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 30 30 31 31 5 5 32 32 33 33 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 16 16 15 15 17 17 1 1 1 18 18 18 2 2 2 19 19 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 12 10 12 10 12 11 13 11 13 11 13 14 34 14 34 16 36 16 36 15 35 15 35 17 37 17 37 18 38 18 38 19 39 19 39 18 40 18 40 19 41 19 41 16 20 16 20 17 21 17 21 14 20 14 20 15 21 15 21 1 22 1 22 2 23 2 23 42 43 44 42 43 44 45 46 47 45 46 -179.3637 58.8284 -57.6854 58.5678 -63.2401 -179.7539 -57.3846 -179.1925 64.2937 179.8194 -58.375 58.1392 -58.1237 63.6819 -179.8038 57.831 179.6366 -63.8491 179.7713 57.7569 -58.1363 -58.0483 179.9374 64.0441 57.7634 -64.2509 179.8559 -179.2451 58.5195 -57.355 58.5811 -63.6544 -179.5288 -57.2412 -179.4766 64.6489 94.6975 -83.3491 -144.2173 37.7361 -26.599 155.3544 81.9561 -96.1634 -156.6133 25.2671 -39.0173 142.8631 -177.9682 2.3378 0.1268 -179.5671 177.9623 -2.4128 -0.1396 179.4853 -178.0989 2.327 0.0739 -179.5002 178.0897 -2.1884 -0.0765 179.6454 -0.0125 -179.7537 179.6797 -0.0614 -0.0275 -179.7668 179.5446 -0.1947 0.0381 179.7509 -179.5852 0.1276 0.0326 179.7916 -179.688 0.071 -0.0907 -179.8781 179.6595 -0.1278 -0.0181 -179.8132 179.7305 -0.0647 0.0781 179.8565 -179.632 0.1464 0.0156 179.802 -179.7411 0.0453 0.0426 -179.9796 -179.7355 0.2422 -0.272 179.7256 179.9417 -0.0607 -121.0787 119.4091 -0.746 58.9435 -60.5687 179.2762 -119.9927 120.4812 0.226 60.0097 -59.5163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.675385 0.000000 8.658624 8.658579 0.000000 7.164603 9.515989 1.533749 0.000000 9.516024 7.164594 1.533750 2.530407 0.000000 6.487268 10.985413 2.536770 1.537158 3.898829 0.000000 10.985464 6.487270 2.536775 3.898832 1.537160 5.073541 0.000000 5.013201 11.910602 3.864532 2.499967 5.030372 1.503835 6.361340 0.000000 11.910680 5.013201 3.864542 5.030383 2.499978 6.361346 1.503838 7.530346 0.000000 4.177134 12.567440 4.687487 3.338045 5.757487 2.522437 7.101824 1.403945 8.213795 0.000000 12.567360 4.177134 4.687390 5.757415 3.338012 7.101735 2.522439 8.213672 1.403945 9.031651 0.000000 4.788625 12.314383 4.684773 3.326446 5.744262 2.522521 7.098207 1.404709 8.199593 2.425646 8.681928 0.000000 12.314642 4.788625 4.684890 5.744359 3.326501 7.098312 2.522525 8.199718 1.404710 8.682198 2.425647 8.996807 0.000000 2.783292 13.545631 5.986669 4.553508 6.963484 3.802783 8.370310 2.424157 9.406502 1.394119 10.163687 2.793438 9.847230 0.000000 13.545582 2.783291 5.986596 6.963428 4.553489 8.370238 3.802785 9.406397 2.424157 10.163720 1.394119 9.846963 2.793439 11.238632 0.000000 3.637341 13.313044 5.987042 4.547891 6.954816 3.806080 8.369342 2.428910 9.396057 2.799677 9.856545 1.395353 10.127141 2.422224 10.955160 0.000000 13.313307 3.637341 5.987136 6.954899 4.547934 8.369433 3.806084 9.396168 2.428911 9.856816 2.799677 10.127111 1.395353 10.955429 2.422224 11.200602 0.000000 2.362059 13.907771 6.553237 5.062901 7.502376 4.316759 8.949458 2.812933 9.956576 2.431968 10.551852 2.426793 10.526338 1.405999 11.615898 1.402021 11.594431 0.000000 13.907884 2.362059 6.553247 7.502390 5.062912 8.949467 4.316761 9.956579 2.812932 10.552010 2.431968 10.526184 2.426793 11.616038 1.405998 11.594291 1.402021 12.113799 0.000000 1.214691 15.080433 8.014729 6.507624 8.897254 5.809177 10.370690 4.305459 11.317593 3.776543 11.884481 3.816432 11.840500 2.482950 12.891908 2.545137 12.852991 1.493618 13.359136 0.000000 15.080550 1.214691 8.014736 8.897265 6.507634 10.370695 5.809179 11.317591 4.305459 11.884644 3.776542 11.840330 3.816431 12.892053 2.482949 12.852832 2.545136 13.359129 1.493618 14.549107 0.000000 2.367453 15.646177 8.856305 7.359680 9.701589 6.690588 11.176960 5.219791 12.089116 5.001790 12.511235 4.364828 12.714568 3.842823 13.495678 2.969487 13.685613 2.570313 14.064414 1.503106 15.215816 0.000000 15.646457 2.367453 8.856377 9.701662 7.359716 11.177038 6.690591 12.089214 5.219791 12.511513 5.001790 12.714506 4.364828 13.495958 3.842822 13.685579 2.969487 14.064545 2.570314 15.215968 1.503107 15.969172 0.000000 8.891075 9.120427 1.107403 2.176373 2.176736 2.771670 2.765786 4.161742 4.162865 4.766943 5.199301 5.200975 4.774480 6.136873 6.480026 6.481689 6.147395 6.890739 6.895547 8.353813 8.374473 9.320987 9.093121 0.000000 9.120371 8.890911 1.107404 2.176729 2.176378 2.765814 2.771724 4.162814 4.161724 5.199360 4.766768 4.774271 5.201064 6.480032 6.136702 6.147190 6.481726 6.895440 6.890663 8.374356 8.353718 9.092918 9.320965 1.766158 0.000000 6.830746 9.500142 2.179454 1.108135 2.769163 2.176355 4.196842 2.726498 5.157951 3.105644 6.008679 3.715242 5.619742 4.258886 7.099273 4.723913 6.775963 4.958929 7.448596 6.324961 8.796030 7.312589 9.457102 2.540527 3.096773 0.000000 7.127993 9.270494 2.179656 1.107975 2.762759 2.176452 4.197038 2.733553 5.150674 3.739427 5.631362 3.094147 5.979534 4.742709 6.779002 4.256181 7.072626 4.967800 7.435353 6.353641 8.766934 7.020820 9.666988 3.096612 2.546753 1.766245 0.000000 9.270561 7.128145 2.179660 2.762720 1.107976 4.196984 2.176455 5.150647 2.733656 5.631419 3.739520 5.979452 3.094300 6.779063 4.742836 7.072572 4.256351 7.435362 4.967959 8.766958 6.353806 9.666961 7.021006 2.546800 3.096618 2.538229 3.081729 0.000000 9.500116 6.830599 2.179455 2.769197 1.108139 4.196888 2.176367 5.157948 2.726427 6.008728 3.105528 5.619650 3.715177 7.099287 4.258754 6.775860 4.723817 7.448544 4.958804 8.795968 6.324826 9.456979 7.312472 3.096779 2.540496 3.102791 2.538307 1.766242 0.000000 7.090982 11.169118 2.771745 2.181729 4.195396 1.109268 5.197508 2.159252 6.547752 3.382144 7.154771 2.682934 7.451217 4.540735 8.478308 4.050815 8.731636 4.819244 9.200048 6.294466 10.635129 6.997971 11.549398 3.100225 2.537780 3.097092 2.543238 4.740573 4.395336 0.000000 6.804381 11.356244 2.764655 2.181492 4.194790 1.109444 5.189895 2.158982 6.547441 2.677043 7.449198 3.386830 7.161003 4.045110 8.731149 4.548242 8.489072 4.821076 9.206308 6.276888 10.655179 7.300875 11.371142 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13.963234 3.010871 14.441907 2.608419 15.619969 1.526487 16.314586 0.000000 9.050685 9.248248 1.110218 2.180814 2.181095 2.808115 2.804579 4.222091 4.222656 4.877279 5.245295 5.252359 4.889142 6.251442 6.544654 6.551693 6.266348 6.995830 7.000273 8.469857 8.484914 9.438822 9.242519 0.000000 9.267573 9.006205 1.110431 2.180702 2.180500 2.798467 2.801422 4.213207 4.212412 5.292450 4.805437 4.816640 5.298868 6.579884 6.191929 6.205261 6.587413 6.987907 6.985025 8.473175 8.457116 9.193079 9.462115 1.776265 0.000000 7.000961 9.641075 2.185207 1.108310 2.817380 2.186691 4.265471 2.786913 5.273410 3.253179 6.040055 3.728716 5.860746 4.398468 7.160404 4.764120 7.013108 5.058698 7.609729 6.436840 8.962276 7.408331 9.709818 2.537452 3.099337 0.000000 7.284486 9.394491 2.183895 1.108529 2.806723 2.186362 4.255866 2.784184 5.254341 3.855777 5.650419 3.095034 6.195118 4.860826 6.826270 4.283186 7.288378 5.054674 7.581891 6.447071 8.921436 7.098160 9.904425 3.098531 2.542749 1.774183 0.000000 9.514268 7.225646 2.185236 2.813826 1.108347 4.265630 2.186753 5.268738 2.791821 5.839760 3.721100 6.047017 3.275803 6.987902 4.758849 7.164697 4.422092 7.597623 5.068522 8.942014 6.458726 9.811759 7.195652 2.540747 3.099247 2.601532 3.136776 0.000000 9.716238 6.917387 2.183856 2.810242 1.108467 4.255885 2.186389 5.257641 2.780872 6.186389 3.075612 5.668923 3.864056 7.278715 4.265695 6.845375 4.869894 7.585981 5.051636 8.940749 6.426168 9.571440 7.479086 3.098673 2.539473 3.148046 2.585836 1.774175 0.000000 7.195866 11.292195 2.789413 2.177247 4.227900 1.108028 5.248327 2.166247 6.626334 3.399365 7.194338 2.730682 7.604964 4.581283 8.536519 4.111075 8.890419 4.884648 9.322406 6.368150 10.765434 7.098941 11.738350 3.120443 2.550584 3.091415 2.529406 4.777701 4.423939 0.000000 6.902310 11.503344 2.795154 2.179243 4.239536 1.107377 5.261430 2.165213 6.646595 2.688727 7.510010 3.430444 7.339305 4.080325 8.811546 4.606948 8.670342 4.883593 9.349906 6.352436 10.804068 7.404986 11.578738 2.567626 3.111994 2.530953 3.092449 4.447627 4.779341 1.780116 0.000000 11.381815 7.211458 2.798601 4.239716 2.179783 5.265462 1.107329 6.646509 2.166011 7.322122 3.436503 7.523011 2.683753 8.649270 4.608022 8.822990 4.080303 9.343902 4.883911 10.790395 6.368215 11.689027 7.080457 2.567837 3.122413 4.442967 4.779612 2.529069 3.092829 5.424939 5.135399 0.000000 11.542166 6.918629 2.784967 4.226885 2.176478 5.243808 1.108141 6.625452 2.165246 7.590838 2.737137 7.210126 3.391257 8.875936 4.111353 8.554298 4.578038 9.324049 4.882815 10.779615 6.352003 11.478097 7.385724 3.108992 2.549168 4.776802 4.428059 3.090985 2.531337 5.099662 5.411523 1.780051 0.000000 4.893843 12.796930 4.716484 3.565483 5.834305 2.762763 7.091050 2.178457 8.272547 1.096969 9.154685 3.432573 8.740929 2.171024 10.316159 3.915897 9.953666 3.448305 10.698806 4.686630 12.056425 6.033008 12.683574 4.546157 5.315420 3.193787 4.224424 5.635158 6.268001 3.711854 2.466604 6.966795 7.478026 0.000000 12.509098 4.891815 4.546407 5.567177 3.358906 6.856867 2.756823 7.975548 2.179565 9.002621 1.097126 8.245637 3.432719 10.109791 2.170066 9.442339 3.915969 10.326334 3.448128 11.664411 4.685671 12.149303 6.032693 5.222609 4.418188 5.992779 5.295829 3.996041 2.871706 6.745423 7.311695 3.772600 2.559240 9.070409 0.000000 5.836050 12.016982 4.567870 3.379794 5.593670 2.754851 6.885814 2.177616 8.003722 3.433111 8.259735 1.097064 9.042089 3.914250 9.455812 2.172644 10.151857 3.448117 10.355262 4.735370 11.668818 5.048470 12.733160 5.239060 4.438883 4.015586 2.905666 6.013582 5.327806 2.546621 3.764589 7.339609 6.775729 4.340521 7.684574 0.000000 12.529656 5.836260 4.736787 5.859590 3.585182 7.119043 2.760686 8.298804 2.176509 8.752430 3.433029 9.191724 1.096901 9.961306 3.914259 10.352726 2.173622 10.719992 3.448237 12.061377 4.736048 13.003910 5.050462 4.566984 5.329836 5.666530 6.287361 3.227660 4.241115 7.505270 6.996753 2.457503 3.701111 8.311809 4.340535 9.118804 0.000000 2.474109 14.501482 6.907248 5.512453 7.893800 4.746868 9.295421 3.461539 10.359686 2.188037 11.097124 3.912289 10.830851 1.095328 12.170769 3.427243 11.931367 2.163009 12.576940 2.678947 13.841522 4.197445 14.467133 6.936633 7.458211 5.092266 5.788578 7.627299 8.099954 5.537100 4.796596 9.304111 9.686294 2.523165 10.959665 5.009289 10.474092 0.000000 14.299637 2.472678 6.793182 7.700706 5.382483 9.119785 4.742881 10.126454 3.461840 11.040621 2.187421 10.367710 3.912453 12.059434 1.095334 11.446838 3.427038 12.263749 2.163345 13.505558 2.678387 13.947666 4.197018 7.397291 6.848642 7.899419 7.374850 5.631261 4.893215 9.132849 9.567311 5.576790 4.843794 11.079450 2.522293 9.855982 5.009306 12.838972 0.000000 4.059370 13.794682 6.781069 5.371975 7.692381 4.721377 9.112525 3.447783 10.119695 3.914169 10.345202 2.167029 11.049210 3.443313 11.425563 1.095325 12.071814 2.187735 12.261103 2.801691 13.481193 2.643257 14.486803 7.383536 6.834400 5.624541 4.888643 7.887471 7.372255 4.811409 5.555539 9.558758 9.126829 5.011115 9.817618 2.488180 11.099236 4.336815 11.775085 0.000000 14.297310 4.059463 6.898966 7.892448 5.506832 9.294111 4.725574 10.359521 3.447572 10.814510 3.914080 11.112410 2.167784 11.913151 3.443512 12.187011 1.095310 12.575511 2.187269 13.829258 2.801821 14.678137 2.644351 6.925487 7.445672 7.634010 8.095825 5.096817 5.786826 9.682528 9.303401 4.764652 5.512765 10.444097 5.011176 10.988571 2.489335 12.405416 4.336720 12.842153 0.000000 3.163854 15.061090 8.707461 7.203873 9.436252 6.735259 10.944536 5.317440 11.798532 5.263563 12.000003 4.311727 12.592096 4.239646 12.937411 2.969879 13.492911 2.902116 13.668967 2.184167 14.769100 1.105913 15.682197 9.289432 8.938182 7.163697 6.705544 9.422200 9.072114 7.042276 7.476638 11.400706 11.104157 6.273105 11.560779 4.808222 12.631513 4.670901 13.252952 2.418161 14.178126 0.000000 3.153707 16.102447 9.032950 7.579658 9.997222 6.762707 11.439429 5.331935 12.462660 5.273016 12.737312 4.329058 13.320356 4.245756 13.795714 2.987172 14.340608 2.911808 14.578754 2.182836 15.774471 1.106138 16.721348 9.511815 9.133716 7.685108 7.219458 10.096362 9.737012 6.914902 7.396135 11.810010 11.492908 6.279197 12.239430 4.824921 13.298114 4.670385 14.150843 2.435858 15.054692 1.783104 0.000000 2.526431 16.689152 9.995587 8.473020 10.834496 7.811641 12.342487 6.309919 13.265379 5.937592 13.572770 5.499178 13.994469 4.667706 14.540336 4.091208 14.938935 3.516231 15.211544 2.152658 16.334991 1.100357 17.181684 10.442993 10.260126 8.359022 8.134488 10.764422 10.582879 8.163265 8.382547 12.694908 12.531846 6.836779 13.173710 6.148490 13.936345 4.747218 14.912063 3.735019 15.570456 1.797848 1.797100 0.000000 15.524180 3.157538 8.803614 9.595497 7.307183 11.093539 6.751520 11.994936 5.329687 12.431732 5.272188 12.597052 4.326372 13.386371 4.245857 13.542231 2.982466 13.929873 2.909033 15.062022 2.183591 15.798358 1.106043 9.000060 9.362306 9.264372 9.601449 6.835211 7.308473 11.515927 11.239898 7.004580 7.484360 12.155809 6.281098 12.456978 4.824185 13.855574 4.673013 14.097925 2.431971 15.178980 16.263942 16.628376 0.000000 16.531356 3.160132 9.098096 10.120331 7.652335 11.553152 6.753939 12.620540 5.321625 13.143686 5.265105 13.271181 4.318468 14.215451 4.240982 14.335738 2.976635 14.797186 2.905562 16.024458 2.183558 16.783986 1.105956 9.204380 9.518237 9.925283 10.203463 7.360749 7.753179 11.860741 11.626434 6.899426 7.333882 12.823733 6.271724 13.057241 4.814043 14.732423 4.668082 14.910951 2.424908 16.204993 17.162146 17.671445 1.783136 0.000000 17.028006 2.526393 10.040165 10.913781 8.521285 12.416491 7.813515 13.365795 6.310293 13.914662 5.937058 13.877729 5.500674 14.885633 4.667783 14.852821 4.091802 15.347598 3.516357 16.493144 2.152698 17.141079 1.100384 10.302265 10.458947 10.699711 10.835655 8.213776 8.412970 12.730141 12.618842 8.148892 8.367134 13.695703 6.835927 13.630646 6.150507 15.417380 4.746329 15.336333 3.736229 16.469232 17.562592 17.992467 1.797276 1.797519 0.000000 0.6241005 0.0519242 0.0506093 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= 251 251 251 251 251 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 12285 LenP2D= 37866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.55D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -963.316499603029 -963.386266610755 -0.069767007726 -963.653363528783 -0.267096918028 -962.746866357561 0.906497171222 -963.706736282812 -0.959869925251 -963.794826130541 -0.088089847728 -963.794887027685 -0.000060897145 -963.794984493182 -0.000097465497 -963.794997196542 -0.000012703360 -963.795025867534 -0.000028670992 -963.795026024640 -0.000000157106 -963.795026346533 -0.000000321894 -963.795026482680 -0.000000136147 -963.795026510343 -0.000000027662 -963.795026511616 -0.000000001274 -963.795026511710 -0.000000000093 -963.795026511696 0.000000000014 -963.795026512 17 9.599110847265e+02 -5.475400193232e+03 1.934987648587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09380223e-03 -1.15000189e+00 4.86844986e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029947012 0.016974523 -0.069078144 0.029977672 0.022718737 0.067368159 0.000003123 0.004124248 -0.000187734 0.002474164 -0.001817528 -0.000057957 -0.002471986 -0.001802711 0.000255006 -0.002282674 -0.006702783 0.000482611 0.002292980 -0.006726971 0.000057400 0.005062564 -0.011894150 0.002198868 -0.005086567 -0.012048643 -0.001160599 -0.001240533 0.001641674 -0.004520108 0.001242839 0.002056695 0.004356541 0.001177680 0.000451360 0.003672596 -0.001198829 0.000113368 -0.003694632 -0.001365335 0.001049535 -0.012806780 0.001378204 0.002146724 0.012673831 -0.002021341 0.003136302 0.010433761 0.002055433 0.002207515 -0.010651991 -0.005823697 0.003942899 -0.003132839 0.005865609 0.004183619 0.002790914 0.024560865 -0.014273625 0.054608035 -0.024625379 -0.018849973 -0.053149439 -0.011311064 0.008720234 0.009976817 0.011318234 0.007794783 -0.010721344 -0.000000163 -0.000047604 -0.001902433 0.000003131 0.000053251 0.001889645 -0.000073729 -0.000740251 -0.000720737 -0.000062086 -0.000665318 0.000890418 0.000045570 -0.000665893 -0.000838400 0.000075456 -0.000732987 0.000772631 0.001283508 0.002523825 0.000864771 0.001173277 0.002609876 -0.001056733 -0.001273188 0.002493693 -0.001086173 -0.001180260 0.002638454 0.000829108 0.002461207 -0.002885603 -0.003965190 -0.002456603 -0.002528836 0.004186680 0.002503775 -0.002352393 0.004483189 -0.002528625 -0.002725721 -0.004263680 -0.001604089 0.000983612 0.001038597 0.001584494 0.000909237 -0.001102790 -0.001869701 0.001310051 0.002730283 0.001865804 0.001076922 -0.002843274 0.005112288 0.001281309 0.003535193 0.000714740 -0.004927109 0.003938890 0.000288319 -0.000417635 -0.003403063 -0.005081251 0.001007240 -0.003634204 -0.000731694 -0.005222672 -0.003485640 -0.000285128 -0.000121282 0.003429941 0.069078144 0.012417909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.808637318926 -963.808840353692 -0.000203034766 -963.808841172474 -0.000000818782 -963.809116360123 -0.000275187650 -963.809114883624 0.000001476500 -963.809116865790 -0.000001982166 -963.809116877114 -0.000000011324 -963.809116933169 -0.000000056056 -963.809116936703 -0.000000003534 -963.809116936762 -0.000000000059 -963.809116936752 0.000000000010 -963.809116937 11 9.587579223587e+02 -5.427890011936e+03 1.911898005900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750352 -18.750167 -9.989027 -9.988863 -9.929778 -9.929642 -9.922114 -9.921949 -9.921611 -9.921446 -9.916574 -9.916327 -9.914684 -9.914634 -9.914331 -9.914242 -9.910052 -9.909941 -9.905137 -9.905120 -9.903444 -9.899307 -9.899172 -0.944533 -0.944361 -0.792717 -0.792297 -0.745928 -0.729544 -0.707712 -0.689866 -0.687283 -0.681434 -0.669601 -0.655362 -0.623342 -0.581537 -0.558481 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O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193760 -0.193768 -0.356092 -0.400692 -0.400699 -0.582742 -0.582746 0.527717 0.527714 -0.425734 -0.425691 -0.437680 -0.437701 -0.366298 -0.366435 -0.351735 -0.351597 0.285944 0.285883 0.129443 0.129476 -0.818731 -0.818758 0.200544 0.200542 0.220450 0.219028 0.219028 0.220450 0.213568 0.213650 0.213560 0.213661 0.243955 0.243936 0.242043 0.242054 0.274284 0.274324 0.244483 0.244471 0.240193 0.240361 0.259759 0.240210 0.240367 0.259760 0.00000 -9.92964 -9.92211 -9.92195 -9.92161 -9.92145 -9.91657 -9.91633 -9.91468 -9.91463 -9.91433 -9.91424 -9.91005 -9.90994 -9.90514 -9.90512 -9.90344 -9.89931 -9.89917 -0.94453 -0.94436 -0.79272 -0.79230 -0.74593 -0.72954 -0.70771 -0.68987 -0.68728 -0.68143 -0.66960 -0.65536 -0.62334 -0.58154 -0.55848 -0.55773 -0.55092 -0.53392 -0.52935 -0.50154 -0.50139 -0.44889 -0.44551 -0.44348 -0.43223 -0.41810 -0.41056 -0.40917 -0.40211 -0.39724 -0.39694 -0.39587 -0.38621 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45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13255 0.85915 0.97668 0.86735 1.16010 1.07688 1.12504 0.37333 0.38289 0.27560 1.13255 0.85915 0.97667 0.86742 1.19018 1.04685 1.12496 0.39804 0.35760 0.27631 1.17430 0.81423 0.72353 0.62095 0.85778 0.87986 0.91640 0.03548 0.13361 0.18857 1.17432 0.81420 0.72554 0.62271 0.84297 0.87946 0.92410 0.04182 0.13683 0.23280 1.17432 0.81420 0.72550 0.62283 0.84281 0.87968 0.92414 0.04167 0.13691 0.23331 1.17426 0.81415 0.72083 0.69564 0.85830 0.88383 0.93379 0.07250 0.15176 0.26555 1.17426 0.81415 0.72086 0.69531 0.85844 0.88377 0.93372 0.07233 0.15193 0.26564 1.17446 0.81392 0.76025 0.40658 0.85622 0.78908 0.91537 -0.03932 0.07088 -0.26363 1.17445 0.81392 0.76027 0.40662 0.85528 0.79067 0.91475 -0.03680 0.06666 -0.26318 1.17439 0.81401 0.75003 0.56697 0.87084 0.81959 0.92404 0.13469 0.21181 0.15330 1.17438 0.81401 0.74968 0.56509 0.87328 0.81765 0.92503 0.15268 0.18290 0.14820 1.17438 0.81400 0.74926 0.56133 0.87238 0.81798 0.92631 0.15770 0.18896 0.15574 1.17438 0.81400 0.74964 0.56274 0.86912 0.82186 0.92428 0.14319 0.21516 0.16185 1.17441 0.81398 0.75488 0.56469 0.86718 0.79098 0.94361 0.13831 0.16363 0.14318 1.17441 0.81398 0.75451 0.56806 0.86081 0.79858 0.94286 0.11968 0.18120 0.14554 1.17440 0.81396 0.75138 0.58031 0.86750 0.80679 0.93225 0.10733 0.19200 0.12347 1.17440 0.81396 0.75174 0.57713 0.86970 0.80477 0.93162 0.12869 0.17053 0.12194 1.17437 0.81392 0.75265 0.47253 0.86213 0.82431 0.91672 0.00963 0.12759 -0.24691 1.17437 0.81392 0.75267 0.47242 0.86221 0.82462 0.91631 0.02045 0.11531 -0.24503 1.17466 0.81385 0.79379 0.34409 0.82713 0.74764 0.87278 0.10554 0.14323 0.05429 1.17466 0.81385 0.79379 0.34409 0.83379 0.74159 0.87216 0.10604 0.14205 0.05445 1.17420 0.81426 0.72610 0.71847 0.92695 0.91650 0.89408 0.23237 0.20998 0.17918 1.17420 0.81426 0.72609 0.71852 0.91815 0.92538 0.89401 0.22261 0.21993 0.17910 0.51360 0.28986 0.51346 0.29316 0.51344 0.26945 0.51390 0.27236 0.51347 0.27060 0.51388 0.27081 0.51241 0.27734 0.51317 0.27554 0.51349 0.27540 0.51209 0.27721 0.51565 0.24723 0.51561 0.24812 0.51590 0.24903 0.51597 0.24820 0.50960 0.21484 0.50962 0.21487 0.51741 0.24285 0.51738 0.24281 0.50503 0.25815 0.50477 0.25800 0.50589 0.23393 0.50485 0.25803 0.50495 0.25813 0.50587 0.23397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.229572 -0.229731 -0.344713 -0.394751 -0.395358 -0.570614 -0.570401 0.516207 0.517360 -0.419682 -0.402887 -0.418020 -0.436214 -0.354834 -0.359619 -0.349373 -0.344484 0.293058 0.292749 0.122984 0.123525 -0.792079 -0.792249 0.196539 0.193381 0.217104 0.213741 0.215935 0.215310 0.210248 0.211290 0.211110 0.210698 0.237123 0.236273 0.235072 0.235829 0.275558 0.275510 0.239741 0.239810 0.236814 0.237233 0.260184 0.237115 0.236926 0.260156 0.00000 1.55847341e-01 -1.27598693e+00 3.94465608e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3961 -3.2432 0.0100 3.2674 -193.1642 -141.5529 -129.1831 -3.9661 -42.8703 1.0480 -38.5308 13.0805 25.4503 -3.9661 -42.8703 1.0480 85.4754 -0.4347 -1.0317 -16.1921 -114.1517 -4.5148 1.3551 -10.6870 -4.1479 -84.6392 -29069.4266 -1584.1085 -876.6704 -193.6242 -2713.5551 -84.7197 -45.2868 81.9777 -30.9290 -4762.3700 -4274.5425 -423.4787 2.7054 -120.1680 -12.8896 0 -963.8091169 6.317E-9 5.179E-6 -28.646716,9.725016,18.9217,-2.9487299,-31.8730149,0.7791722 C01 [X(C21H24O2)] 0.1558473 -1.2759869 0.0039447 @ 0.000002315 0.000003831 0.000002625 0.000000115 0.000000922 -0.000005501 0.000000247 0.000007850 0.000002241 0.000007165 -0.000004745 -0.000000933 -0.000007635 -0.000004880 0.000002380 -0.000003937 0.000002415 0.000002174 0.000001636 0.000004390 0.000002675 0.000000222 0.000001515 0.000000726 -0.000003512 0.000002044 -0.000013702 0.000005659 -0.000001008 -0.000002778 -0.000004867 0.000007767 0.000006700 0.000000483 -0.000004166 0.000007028 0.000000688 -0.000014347 0.000001379 -0.000006029 -0.000000780 0.000004397 0.000003366 -0.000000595 -0.000001934 0.000002370 -0.000001872 0.000002930 -0.000000078 -0.000002287 -0.000000510 -0.000002795 0.000001110 -0.000002229 0.000002517 -0.000000526 -0.000004776 -0.000005010 0.000005160 -0.000007122 0.000007272 0.000004903 0.000003159 0.000011955 -0.000024808 -0.000006816 -0.000021773 -0.000015758 0.000006773 -0.000000714 -0.000001719 0.000000542 0.000000433 -0.000000507 0.000003228 -0.000001017 0.000000507 -0.000000544 -0.000002617 0.000000632 0.000001558 0.000000824 -0.000000961 -0.000000842 0.000004476 0.000000140 0.000001562 0.000001442 0.000000647 0.000003199 -0.000000288 -0.000005193 0.000002621 -0.000002807 0.000001205 -0.000000738 0.000002162 -0.000006425 -0.000000073 0.000000490 -0.000001540 0.000000961 0.000000072 0.000005345 0.000002930 0.000001302 0.000003768 0.000000810 -0.000000224 -0.000000861 0.000001722 0.000001851 -0.000001946 -0.000002142 -0.000002006 0.000002421 -0.000000195 -0.000001490 0.000003940 -0.000000242 -0.000000020 0.000000674 0.000000616 -0.000001723 0.000011329 -0.000000036 -0.000001743 0.000007215 0.000005710 -0.000007874 0.000007098 0.000000213 0.000005546 0.000003974 -0.000008261 0.000005668 -0.000000723 -0.000006647 0.000007882 0.000004843 -0.000004837 284.22349999999983 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000257842 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27816.inp" -scrdir="/scratch/" chk=000257842-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 000257842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000036 0.071581 0.025194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.4249452586 278 648 278 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.979629 0.000000 8.825135 8.777198 0.000000 7.320042 9.648570 1.544607 0.000000 9.731490 7.267913 1.544621 2.575119 0.000000 6.596494 11.139364 2.578168 1.555976 3.962168 0.000000 11.216853 6.594074 2.577896 3.961984 1.555914 5.155923 0.000000 5.107736 12.096446 3.931692 2.557089 5.132077 1.519365 6.476939 0.000000 12.201816 5.107036 3.931801 5.132532 2.557560 6.477335 1.519341 7.689213 0.000000 4.243344 12.853241 4.811170 3.456588 5.935663 2.560797 7.290362 1.421355 8.458939 0.000000 12.750689 4.241664 4.718513 5.790217 3.338694 7.163805 2.557209 8.297367 1.422249 9.196074 0.000000 4.867013 12.422212 4.729035 3.349172 5.803112 2.555247 7.178083 1.419935 8.311439 2.437716 8.706184 0.000000 12.762451 4.867048 4.822242 5.950068 3.468237 7.305874 2.558812 8.473588 1.419065 9.059542 2.437760 9.223075 0.000000 2.837021 13.827772 6.111747 4.670222 7.142032 3.856058 8.561641 2.461620 9.656776 1.406558 10.322076 2.817206 10.240931 0.000000 13.761140 2.836274 6.039002 7.022131 4.583875 8.454338 3.853011 9.515967 2.461653 10.361816 1.405617 9.889075 2.817368 11.431053 0.000000 3.705703 13.428792 6.049731 4.593588 7.034352 3.855085 8.468467 2.463380 9.529810 2.818942 9.889138 1.409286 10.388517 2.444624 11.005230 0.000000 13.775374 3.705223 6.124753 7.158769 4.683222 8.579470 3.858151 9.674311 2.463349 10.244318 2.818865 10.351975 1.410222 11.361260 2.444681 11.460805 0.000000 2.409988 14.114156 6.659698 5.156650 7.643783 4.382169 9.107547 2.863264 10.162152 2.457009 10.655654 2.457159 10.872106 1.421809 11.744995 1.421047 11.945765 0.000000 14.263186 2.409793 6.661327 7.646973 5.158905 9.110174 4.382125 10.165019 2.863187 10.861425 2.456712 10.671777 2.457366 11.931937 1.422429 11.761132 1.420412 12.368054 0.000000 1.267251 15.289993 8.129266 6.609603 9.047719 5.883908 10.538213 4.365087 11.534863 3.817158 11.989814 3.851218 12.208804 2.516180 13.022873 2.565541 13.228663 1.502436 13.626589 0.000000 15.448841 1.267285 8.129016 9.047853 6.609697 10.537978 5.883691 11.533946 4.364908 12.204992 3.816315 11.990532 3.851741 13.220098 2.516167 13.023736 2.565292 13.621258 1.502355 14.825253 0.000000 2.427736 15.785386 8.964660 7.454757 9.828373 6.784137 11.322231 5.299897 12.271655 5.065079 12.572272 4.419492 13.044003 3.900947 13.572164 3.010241 14.014666 2.608244 14.277799 1.526443 15.431983 0.000000 16.146622 2.427773 9.020317 9.926042 7.515803 11.412867 6.786585 12.393763 5.300432 12.931623 5.064925 12.957956 4.421055 13.936856 3.901338 13.963233 3.010870 14.441907 2.608419 15.619969 1.526487 16.314586 0.000000 9.050684 9.248248 1.110218 2.180814 2.181095 2.808115 2.804579 4.222090 4.222656 4.877279 5.245294 5.252359 4.889142 6.251442 6.544654 6.551692 6.266349 6.995830 7.000273 8.469857 8.484914 9.438822 9.242519 0.000000 9.267574 9.006205 1.110432 2.180703 2.180500 2.798467 2.801423 4.213207 4.212412 5.292450 4.805436 4.816640 5.298868 6.579884 6.191929 6.205261 6.587413 6.987907 6.985025 8.473175 8.457116 9.193079 9.462115 1.776266 0.000000 7.000961 9.641075 2.185208 1.108310 2.817380 2.186691 4.265470 2.786913 5.273411 3.253179 6.040054 3.728717 5.860746 4.398468 7.160404 4.764119 7.013108 5.058698 7.609729 6.436840 8.962276 7.408331 9.709817 2.537451 3.099337 0.000000 7.284487 9.394491 2.183895 1.108529 2.806722 2.186362 4.255865 2.784184 5.254340 3.855778 5.650418 3.095034 6.195117 4.860826 6.826269 4.283186 7.288378 5.054675 7.581890 6.447072 8.921436 7.098160 9.904424 3.098531 2.542749 1.774184 0.000000 9.514268 7.225646 2.185235 2.813825 1.108347 4.265630 2.186753 5.268737 2.791821 5.839760 3.721099 6.047017 3.275803 6.987901 4.758849 7.164696 4.422092 7.597622 5.068522 8.942014 6.458726 9.811759 7.195651 2.540747 3.099248 2.601532 3.136775 0.000000 9.716238 6.917388 2.183856 2.810242 1.108467 4.255884 2.186389 5.257640 2.780873 6.186389 3.075612 5.668923 3.864056 7.278715 4.265695 6.845374 4.869895 7.585981 5.051636 8.940748 6.426168 9.571440 7.479087 3.098673 2.539473 3.148046 2.585835 1.774174 0.000000 7.195866 11.292196 2.789413 2.177247 4.227899 1.108028 5.248327 2.166247 6.626335 3.399365 7.194337 2.730682 7.604964 4.581283 8.536519 4.111075 8.890420 4.884648 9.322406 6.368150 10.765435 7.098941 11.738350 3.120444 2.550584 3.091416 2.529406 4.777701 4.423939 0.000000 6.902310 11.503345 2.795154 2.179243 4.239535 1.107378 5.261430 2.165214 6.646595 2.688728 7.510009 3.430444 7.339304 4.080326 8.811546 4.606948 8.670342 4.883594 9.349906 6.352437 10.804068 7.404987 11.578737 2.567625 3.111994 2.530953 3.092450 4.447627 4.779341 1.780117 0.000000 11.381816 7.211458 2.798601 4.239716 2.179784 5.265462 1.107329 6.646510 2.166011 7.322123 3.436503 7.523012 2.683753 8.649270 4.608023 8.822990 4.080304 9.343902 4.883911 10.790396 6.368216 11.689028 7.080457 2.567838 3.122413 4.442968 4.779613 2.529071 3.092830 5.424940 5.135399 0.000000 11.542167 6.918630 2.784967 4.226885 2.176478 5.243807 1.108141 6.625452 2.165246 7.590838 2.737137 7.210126 3.391257 8.875936 4.111353 8.554297 4.578038 9.324049 4.882815 10.779615 6.352004 11.478098 7.385724 3.108992 2.549168 4.776801 4.428059 3.090986 2.531337 5.099662 5.411523 1.780052 0.000000 4.893844 12.796930 4.716484 3.565483 5.834304 2.762764 7.091049 2.178457 8.272547 1.096969 9.154684 3.432572 8.740929 2.171025 10.316158 3.915897 9.953666 3.448305 10.698806 4.686630 12.056425 6.033008 12.683573 4.546156 5.315420 3.193787 4.224424 5.635157 6.268000 3.711854 2.466604 6.966795 7.478025 0.000000 12.509098 4.891816 4.546407 5.567176 3.358907 6.856866 2.756823 7.975548 2.179565 9.002621 1.097127 8.245638 3.432719 10.109791 2.170067 9.442339 3.915970 10.326334 3.448129 11.664411 4.685671 12.149303 6.032693 5.222610 4.418188 5.992779 5.295828 3.996041 2.871706 6.745423 7.311694 3.772600 2.559240 9.070409 0.000000 5.836051 12.016982 4.567870 3.379794 5.593669 2.754851 6.885814 2.177616 8.003722 3.433111 8.259734 1.097065 9.042089 3.914250 9.455812 2.172644 10.151857 3.448117 10.355262 4.735371 11.668818 5.048471 12.733160 5.239060 4.438883 4.015587 2.905666 6.013581 5.327805 2.546621 3.764589 7.339609 6.775729 4.340521 7.684573 0.000000 12.529656 5.836260 4.736786 5.859590 3.585182 7.119043 2.760685 8.298804 2.176509 8.752430 3.433028 9.191724 1.096902 9.961305 3.914259 10.352725 2.173623 10.719992 3.448237 12.061377 4.736049 13.003910 5.050462 4.566984 5.329836 5.666530 6.287360 3.227660 4.241115 7.505270 6.996752 2.457503 3.701111 8.311809 4.340535 9.118804 0.000000 2.474109 14.501483 6.907249 5.512454 7.893801 4.746869 9.295421 3.461540 10.359686 2.188038 11.097124 3.912289 10.830852 1.095328 12.170769 3.427244 11.931368 2.163009 12.576941 2.678947 13.841523 4.197445 14.467133 6.936633 7.458212 5.092266 5.788579 7.627299 8.099954 5.537101 4.796597 9.304112 9.686295 2.523166 10.959666 5.009290 10.474092 0.000000 14.299638 2.472678 6.793182 7.700706 5.382483 9.119785 4.742881 10.126454 3.461840 11.040621 2.187421 10.367711 3.912453 12.059434 1.095334 11.446838 3.427037 12.263749 2.163345 13.505558 2.678386 13.947666 4.197018 7.397291 6.848642 7.899419 7.374850 5.631261 4.893216 9.132849 9.567311 5.576790 4.843795 11.079450 2.522294 9.855982 5.009306 12.838973 0.000000 4.059371 13.794683 6.781069 5.371975 7.692381 4.721377 9.112525 3.447783 10.119695 3.914169 10.345202 2.167029 11.049210 3.443313 11.425563 1.095325 12.071815 2.187735 12.261103 2.801692 13.481193 2.643257 14.486803 7.383536 6.834400 5.624542 4.888643 7.887470 7.372255 4.811409 5.555540 9.558758 9.126829 5.011115 9.817618 2.488180 11.099236 4.336815 11.775086 0.000000 14.297310 4.059463 6.898966 7.892448 5.506833 9.294111 4.725574 10.359521 3.447571 10.814510 3.914080 11.112411 2.167784 11.913151 3.443512 12.187011 1.095310 12.575511 2.187268 13.829258 2.801821 14.678138 2.644351 6.925487 7.445672 7.634010 8.095825 5.096817 5.786827 9.682529 9.303401 4.764652 5.512766 10.444098 5.011177 10.988572 2.489336 12.405416 4.336720 12.842154 0.000000 3.163855 15.061091 8.707461 7.203873 9.436252 6.735259 10.944536 5.317440 11.798532 5.263564 12.000003 4.311727 12.592097 4.239646 12.937411 2.969880 13.492912 2.902116 13.668967 2.184167 14.769100 1.105914 15.682196 9.289432 8.938182 7.163698 6.705544 9.422199 9.072114 7.042277 7.476639 11.400707 11.104157 6.273106 11.560779 4.808222 12.631512 4.670902 13.252953 2.418161 14.178127 0.000000 3.153707 16.102447 9.032950 7.579657 9.997221 6.762707 11.439429 5.331935 12.462660 5.273016 12.737311 4.329058 13.320356 4.245756 13.795714 2.987172 14.340608 2.911808 14.578754 2.182836 15.774471 1.106137 16.721347 9.511815 9.133716 7.685108 7.219459 10.096361 9.737012 6.914902 7.396136 11.810010 11.492908 6.279196 12.239429 4.824922 13.298114 4.670385 14.150843 2.435858 15.054692 1.783104 0.000000 2.526431 16.689152 9.995587 8.473020 10.834495 7.811641 12.342486 6.309919 13.265379 5.937592 13.572769 5.499177 13.994469 4.667706 14.540336 4.091208 14.938934 3.516230 15.211544 2.152657 16.334990 1.100356 17.181684 10.442992 10.260125 8.359022 8.134488 10.764421 10.582878 8.163264 8.382547 12.694908 12.531845 6.836779 13.173710 6.148490 13.936344 4.747217 14.912063 3.735019 15.570456 1.797847 1.797100 0.000000 15.524180 3.157538 8.803614 9.595497 7.307184 11.093539 6.751520 11.994936 5.329687 12.431732 5.272189 12.597053 4.326372 13.386370 4.245858 13.542231 2.982466 13.929873 2.909034 15.062023 2.183591 15.798358 1.106043 9.000061 9.362306 9.264372 9.601448 6.835212 7.308473 11.515927 11.239898 7.004580 7.484361 12.155809 6.281099 12.456978 4.824186 13.855574 4.673013 14.097925 2.431971 15.178980 16.263941 16.628376 0.000000 16.531356 3.160131 9.098095 10.120330 7.652335 11.553151 6.753938 12.620540 5.321624 13.143686 5.265105 13.271181 4.318468 14.215450 4.240982 14.335737 2.976634 14.797186 2.905562 16.024458 2.183558 16.783986 1.105955 9.204380 9.518237 9.925282 10.203462 7.360749 7.753179 11.860741 11.626433 6.899426 7.333882 12.823733 6.271725 13.057240 4.814043 14.732423 4.668081 14.910951 2.424908 16.204992 17.162145 17.671444 1.783136 0.000000 17.028007 2.526393 10.040165 10.913781 8.521286 12.416491 7.813515 13.365795 6.310292 13.914662 5.937058 13.877730 5.500674 14.885632 4.667783 14.852821 4.091801 15.347598 3.516357 16.493145 2.152698 17.141080 1.100384 10.302265 10.458947 10.699711 10.835654 8.213777 8.412970 12.730141 12.618842 8.148892 8.367134 13.695703 6.835928 13.630646 6.150508 15.417380 4.746328 15.336334 3.736228 16.469232 17.562592 17.992467 1.797276 1.797519 0.000000 C21H24O2 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 0 284.22349999999983 AuxInfo=1/0/N:22,23,3,4,5,6,7,10,12,11,13,14,16,15,17,20,21,8,9,18,19,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:47O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s18;s2s19;s20;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6241005 0.0519242 0.0506093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 12285 LenP2D= 37866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.55D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -963.346067768679 -963.352655620554 -0.006587851875 -963.624326819441 -0.271671198887 -963.731429353244 -0.107102533803 -963.806169956230 -0.074740602986 -963.808496636384 -0.002326680154 -963.809048329793 -0.000551693409 -963.809131369824 -0.000083040031 -963.809032501543 0.000098868281 -963.809031747531 0.000000754012 -963.809032931473 -0.000001183941 -963.809032996298 -0.000000064825 -963.809033055473 -0.000000059175 -963.809033059233 -0.000000003760 -963.809033059343 -0.000000000111 -963.809033059337 0.000000000007 -963.809033059 16 9.587579864344e+02 -5.427889867835e+03 1.911897903083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874992. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.46D+02 1.43D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.91D+02 2.76D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.64D-01 8.51D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.02D-04 1.10D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.24D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.22D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.32D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.304 -0.219 187.431 1.865 -13.703 213.473 483.136 -6.684 339.603 37.723 -46.499 466.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3924.300S 2018-02-22T18:14:18.000+01:00 -18.75035 -18.75017 -9.98903 -9.98886 -9.92978 -9.92964 -9.92211 -9.92195 -9.92161 -9.92144 -9.91658 -9.91633 -9.91469 -9.91464 -9.91434 -9.91424 -9.91005 -9.90994 -9.90513 -9.90512 -9.90344 -9.89931 -9.89918 -0.94453 -0.94436 -0.79272 -0.79230 -0.74592 -0.72954 -0.70771 -0.68987 -0.68728 -0.68143 -0.66960 -0.65536 -0.62334 -0.58154 -0.55848 -0.55773 -0.55092 -0.53392 -0.52936 -0.50154 -0.50139 -0.44889 -0.44551 -0.44347 -0.43223 -0.41810 -0.41056 -0.40917 -0.40211 -0.39724 -0.39695 -0.39587 -0.38621 -0.38512 -0.38316 -0.38141 -0.36347 -0.36037 -0.35721 -0.34928 -0.34279 -0.33747 -0.33543 -0.33319 -0.32587 -0.31896 -0.31240 -0.30774 -0.30526 -0.30411 -0.29902 -0.29714 -0.29022 -0.28838 -0.23869 -0.23851 -0.23066 -0.22609 -0.19991 -0.19975 -0.09406 -0.09274 -0.04877 -0.04860 -0.00923 -0.00690 0.07019 0.07476 0.07743 0.08011 0.08752 0.09048 0.09585 0.10108 0.10128 0.11624 0.12100 0.12702 0.13238 0.13304 0.13532 0.13598 0.13769 0.14193 0.14632 0.15167 0.15568 0.15789 0.15964 0.16988 0.17163 0.17190 0.17262 0.17547 0.17800 0.18482 0.18710 0.19244 0.20039 0.21101 0.21166 0.22386 0.22917 0.23358 0.24343 0.24506 0.24885 0.24958 0.25140 0.26166 0.26269 0.27150 0.27845 0.28296 0.28452 0.28588 0.29159 0.29569 0.29834 0.30864 0.31185 0.31703 0.32160 0.32407 0.32717 0.33262 0.33579 0.34776 0.34942 0.35495 0.36080 0.36393 0.37275 0.37766 0.38576 0.38712 0.39025 0.39062 0.39526 0.39847 0.40985 0.41080 0.41516 0.42461 0.42907 0.43470 0.43800 0.44085 0.44728 0.45025 0.45307 0.45816 0.46420 0.46904 0.47456 0.47942 0.49636 0.51355 0.51859 0.52526 0.53133 0.54361 0.58364 0.58611 0.59489 0.60161 0.62137 0.62190 0.63431 0.64855 0.65149 0.65815 0.67561 0.68398 0.69608 0.71061 0.73092 0.74185 0.75218 0.76183 0.76536 0.77542 0.80999 0.81547 0.82936 0.85018 0.86725 0.87126 0.89684 0.89718 0.90365 0.92133 0.93826 0.94032 0.95049 0.97008 0.98565 0.99160 0.99284 1.01852 1.02150 1.03312 1.04228 1.04891 1.05001 1.05533 1.05669 1.08246 1.09792 1.10584 1.10676 1.11252 1.11398 1.14914 1.15661 1.15817 1.17338 1.18669 1.20906 1.21192 1.28834 1.31154 1.32651 1.33418 1.38079 1.38360 1.39961 1.44149 1.46886 1.51178 1.65810 1.65850 22.30286 22.33659 22.48287 22.49352 22.52184 22.56454 22.56590 22.56605 22.58064 22.60851 22.61320 22.62778 22.65903 22.66444 22.66591 22.67535 22.67741 22.72069 22.72407 22.77665 22.77752 41.54194 41.54211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.229564 -0.229720 -0.344668 -0.394616 -0.395219 -0.570622 -0.570373 0.516095 0.517253 -0.419630 -0.402862 -0.418018 -0.436187 -0.354865 -0.359571 -0.349451 -0.344511 0.293346 0.292822 0.122841 0.123477 -0.792090 -0.792231 0.196504 0.193341 0.217060 0.213711 0.215890 0.215276 0.210245 0.211284 0.211098 0.210684 0.237119 0.236257 0.235059 0.235819 0.275590 0.275496 0.239721 0.239793 0.236804 0.237227 0.260199 0.237105 0.236928 0.260156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.229564 -0.229720 0.045177 0.036155 0.035948 -0.149093 -0.148591 0.516095 0.517253 -0.182510 -0.166605 -0.182960 -0.200369 -0.079276 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