Gaussian 09 GINC-KIMIK2026 CBGUSER 000245208 EM64L-G09RevD.01 22-Jan-2018 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 406.2438999999997 0 1 AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13763.inp" -scrdir="/scratch/" chk=000245208.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 000245208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 25 25 25 26 27 28 29 30 30 30 31 31 31 9 10 9 10 11 11 8 13 14 12 32 15 16 23 15 16 17 19 18 20 21 22 26 33 27 34 28 35 29 36 23 37 23 38 26 28 30 27 29 31 39 40 41 42 43 44 45 46 47 48 1.2152 1.2128 1.2334 1.2152 1.2184 1.2189 1.4271 1.4699 1.4729 1.3583 1.0549 1.4579 1.4903 1.4693 1.4503 1.4455 1.4034 1.405 1.4052 1.4017 1.404 1.3802 1.3946 1.0903 1.3935 1.0943 1.3935 1.0962 1.3962 1.0885 1.3931 1.1083 1.4151 1.1038 1.4052 1.4059 1.4921 1.4061 1.404 1.4925 1.0893 1.0901 1.09 1.0893 1.1007 1.0981 1.1004 1.1009 1.0979 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 7 7 12 1 1 3 2 2 4 5 5 6 8 8 15 7 7 17 7 7 18 9 9 12 10 10 12 13 13 26 14 14 27 13 13 28 14 14 29 15 15 23 16 16 23 11 11 21 26 26 28 27 27 29 17 17 24 18 18 25 19 19 24 20 20 25 24 24 24 43 43 44 25 25 25 46 46 47 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 13 14 14 12 32 32 3 15 15 4 16 16 6 23 23 15 16 16 17 19 19 18 20 20 12 21 21 12 22 22 26 33 33 27 34 34 28 35 35 29 36 36 23 37 37 23 38 38 21 22 22 28 30 30 29 31 31 24 39 39 25 40 40 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.7005 111.3437 113.8048 120.7589 118.5476 120.515 123.5518 118.3097 118.1383 126.0574 117.3862 116.443 125.4734 117.3047 117.2219 119.0959 124.8006 116.0425 123.1753 116.169 120.6311 114.8284 124.3927 120.768 122.8697 116.3968 120.7278 122.0383 115.9682 121.9464 119.4911 120.8036 119.6999 119.2909 120.2312 120.4714 119.3785 120.2163 120.4012 119.3625 121.2997 119.3362 120.5307 119.6146 119.8543 119.9668 121.4037 118.6223 120.259 119.4343 120.2956 119.4442 120.7029 119.8529 119.3994 119.8587 120.7407 120.473 119.5464 119.9806 120.6218 119.4757 119.9001 120.5812 119.5241 119.8945 120.5542 119.4526 119.9932 111.2209 113.0427 111.4285 106.92 106.9871 106.9062 111.075 112.9979 111.5499 106.9239 107.0189 106.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 8 8 14 14 8 8 13 13 7 7 32 32 1 1 3 3 2 2 4 4 5 5 6 6 8 8 16 16 8 8 15 15 7 7 19 19 7 7 17 17 7 7 20 20 7 7 18 18 9 9 12 12 10 10 12 12 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 28 28 30 30 26 26 30 30 26 26 26 28 28 28 29 29 31 31 27 27 31 31 27 27 27 29 29 29 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 23 23 23 23 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 30 30 27 27 27 27 29 29 29 29 31 31 31 31 31 31 12 32 12 32 17 19 17 19 18 20 18 20 15 16 15 16 12 21 12 21 12 22 12 22 21 22 21 22 9 21 9 21 10 22 10 22 26 33 26 33 28 35 28 35 27 34 27 34 29 36 29 36 23 37 23 37 23 38 23 38 24 39 24 39 25 40 25 40 24 41 24 41 25 42 25 42 11 22 11 22 11 21 11 21 17 39 17 39 19 41 19 41 43 44 45 43 44 45 18 40 18 40 20 42 20 42 46 47 48 46 47 48 -132.7519 42.4176 100.3637 -84.4668 -88.9111 92.8853 36.5744 -141.6291 -142.6251 36.1749 92.7663 -88.4336 -175.1323 1.9097 9.7934 -173.1646 -177.0993 3.7625 3.0581 -176.0801 -109.7819 72.6697 73.8525 -103.6959 1.1971 179.9888 -178.8337 -0.042 -8.4495 170.6525 174.2538 -6.6442 13.5623 -169.0352 -169.3144 8.088 -177.8304 1.3292 0.2958 179.4554 177.9367 -1.3428 -0.3159 -179.5954 179.418 0.3417 0.5704 -178.5059 -178.8797 0.668 -0.1471 179.4006 -179.5095 0.6969 1.3325 -178.4611 173.4424 -5.5707 -4.1085 176.8784 -0.1955 179.74 -179.3645 0.571 -0.5144 -179.941 178.5596 -0.867 0.2361 -179.6235 179.5142 -0.3453 -0.3365 179.6296 -179.8932 0.0729 -178.1779 3.0409 1.6153 -177.1659 179.5214 -1.6874 -1.4381 177.3531 0.1171 -179.818 -179.9928 0.072 -0.138 179.7211 179.9711 -0.1699 -117.918 2.3761 122.8022 61.9716 -177.7344 -57.3082 0.0406 179.4647 -179.5529 -0.1288 0.3907 -179.5752 179.9805 0.0146 64.9253 -174.9114 -54.3779 -114.6626 5.5007 126.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 126955 LenC2= 19728 LenP2D= 60046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.39D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00589 0.00775 0.00840 0.00869 0.00877 0.01062 0.01363 0.01470 0.01520 0.01546 0.01572 0.01613 0.01656 0.01679 0.01747 0.01964 0.02004 0.02022 0.02027 0.02045 0.02056 0.02071 0.02075 0.02079 0.02088 0.02097 0.02098 0.02102 0.02111 0.02114 0.02119 0.02126 0.02164 0.02615 0.03200 0.03867 0.07174 0.07184 0.07253 0.07264 0.07657 0.08841 0.09353 0.09694 0.15346 0.15836 0.15872 0.15963 0.15977 0.15992 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16016 0.16032 0.16047 0.21182 0.21984 0.22001 0.22775 0.22975 0.23012 0.23431 0.23872 0.23956 0.23988 0.24152 0.24387 0.24820 0.24965 0.24992 0.24996 0.24999 0.25024 0.25217 0.25264 0.25391 0.25635 0.26552 0.30428 0.31906 0.32805 0.33194 0.33248 0.33399 0.33556 0.33588 0.33605 0.33643 0.33696 0.33891 0.33912 0.34119 0.34310 0.34675 0.34753 0.34795 0.34814 0.34879 0.34890 0.34996 0.35787 0.36288 0.36883 0.37267 0.39606 0.39900 0.41356 0.41549 0.41604 0.41973 0.42133 0.43359 0.44599 0.44782 0.44916 0.44994 0.45012 0.45740 0.45814 0.46532 0.46748 0.48155 0.50455 0.57964 0.61136 0.89379 0.94170 0.94957 0.96009 0.98019 0.98855 RFO step: Lambda=-4.52662577D-07. 1 2 3 0.00187982 0.00000192 0.00000000 0.00000107 0.00000025 0.00000025 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 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.43350 2.43329 2.48794 2.44148 2.44075 2.44427 2.65702 2.71614 2.73939 2.59816 1.96397 2.76221 2.81372 2.78584 2.73617 2.71641 2.68112 2.68547 2.67893 2.67423 2.66435 2.62742 2.66297 2.06625 2.65947 2.06727 2.65861 2.06513 2.66770 2.07029 2.64318 2.06597 2.67991 2.06637 2.68103 2.68243 2.86778 2.68517 2.67899 2.86795 2.07171 2.07179 2.07203 2.07146 2.09099 2.08486 2.09006 2.09105 2.08465 2.08938 2.01246 2.03576 2.15230 2.12399 2.10563 2.02743 2.13745 2.08315 2.06257 2.18640 2.06129 2.02966 2.17326 2.05992 2.05000 2.12790 2.13800 2.01568 2.11320 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0.00046 0.00044 0.00035 -0.00025 -0.00034 -0.00022 -0.00049 0.00049 0.00022 -0.00059 -0.00031 -0.00015 0.00013 0.00004 0.00011 -0.00001 0.00006 0.00012 -0.00023 -0.00007 -0.00042 -0.00015 -0.00014 -0.00006 -0.00005 -0.00020 -0.00022 -0.00035 -0.00036 -0.00035 -0.00042 -0.00008 -0.00015 0.00034 0.00012 0.00006 -0.00016 -0.00026 -0.00005 -0.00033 -0.00011 0.00000 0.00035 -0.00026 0.00009 0.00005 0.00006 0.00030 0.00031 0.00143 0.00136 0.00140 0.00117 0.00110 0.00114 0.00029 0.00028 0.00038 0.00037 -0.00004 0.00003 -0.00013 -0.00006 0.00132 0.00124 0.00131 0.00141 0.00134 0.00140 0.00014 -0.00003 0.00015 -0.00015 0.00011 0.00014 -0.00005 -0.00004 -0.00025 -0.00010 0.00007 -0.00021 0.00006 -0.00019 -0.00004 -0.00005 -0.00012 0.00004 0.00004 -0.00002 -0.00009 0.00000 0.00000 0.00006 -0.00014 0.00005 -0.00008 0.00002 0.00002 0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00007 0.00009 -0.00004 0.00012 -0.00008 -0.00005 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00000 0.00013 -0.00050 0.00015 0.00072 0.00038 -0.00048 -0.00006 0.00017 -0.00011 -0.00023 0.00003 0.00017 -0.00008 0.00003 0.00005 -0.00013 0.00005 0.00001 -0.00017 0.00019 -0.00002 0.00021 -0.00018 -0.00001 -0.00014 0.00013 0.00000 -0.00010 0.00004 0.00008 0.00004 0.00007 -0.00011 -0.00003 -0.00007 0.00010 -0.00001 0.00017 -0.00015 0.00006 0.00000 -0.00005 -0.00002 -0.00016 0.00018 -0.00012 0.00003 0.00009 -0.00002 -0.00003 0.00006 -0.00008 0.00009 -0.00001 0.00001 -0.00008 0.00007 0.00003 -0.00009 0.00006 0.00004 0.00004 -0.00007 0.00005 -0.00003 -0.00001 -0.00007 -0.00004 0.00010 -0.00003 -0.00008 -0.00003 0.00001 0.00005 0.00009 -0.00005 -0.00007 0.00000 0.00001 0.00003 0.00009 0.00082 -0.00206 0.00131 -0.00157 0.00224 0.00199 0.00155 0.00129 -0.00043 0.00036 0.00012 0.00092 -0.00154 -0.00270 0.00134 0.00017 0.00061 0.00097 0.00058 0.00093 -0.00108 -0.00124 -0.00073 -0.00089 -0.00020 0.00003 0.00015 0.00037 -0.00046 -0.00084 0.00062 0.00025 0.00074 0.00091 -0.00036 -0.00019 -0.00047 -0.00034 -0.00021 -0.00009 0.00051 0.00059 0.00026 0.00033 0.00050 0.00040 -0.00028 -0.00038 -0.00028 -0.00063 0.00052 0.00017 -0.00054 -0.00026 -0.00018 0.00010 0.00022 0.00024 0.00007 0.00009 0.00009 -0.00028 -0.00004 -0.00040 -0.00012 -0.00014 -0.00001 -0.00004 -0.00017 -0.00020 -0.00025 -0.00027 -0.00037 -0.00043 -0.00003 -0.00009 0.00028 0.00005 -0.00001 -0.00024 -0.00022 0.00001 -0.00024 -0.00001 0.00000 0.00037 -0.00025 0.00012 0.00005 0.00007 0.00029 0.00032 0.00136 0.00129 0.00133 0.00110 0.00103 0.00107 0.00026 0.00029 0.00035 0.00037 -0.00002 0.00004 -0.00010 -0.00004 0.00124 0.00117 0.00124 0.00132 0.00126 0.00132 2.43364 2.43327 2.48810 2.44133 2.44087 2.44442 2.65697 2.71610 2.73915 2.59806 1.96405 2.76200 2.81378 2.78565 2.73613 2.71636 2.68100 2.68551 2.67897 2.67421 2.66426 2.62743 2.66297 2.06632 2.65933 2.06732 2.65853 2.06515 2.66772 2.07033 2.64326 2.06596 2.67991 2.06637 2.68096 2.68252 2.86774 2.68529 2.67891 2.86790 2.07174 2.07181 2.07205 2.07149 2.09102 2.08489 2.09007 2.09108 2.08469 2.08938 2.01259 2.03526 2.15245 2.12471 2.10601 2.02696 2.13739 2.08331 2.06246 2.18617 2.06132 2.02982 2.17318 2.05995 2.05006 2.12777 2.13805 2.01570 2.11303 2.08602 2.08402 2.08099 2.11195 2.09007 2.11859 2.03745 2.12660 2.09579 2.03364 2.14943 2.08966 2.10074 2.09269 2.08940 2.09282 2.10087 2.09209 2.09100 2.10001 2.08973 2.10181 2.09159 2.08208 2.09064 2.11028 2.07160 2.11723 2.09391 2.08623 2.07910 2.11766 2.05223 2.11906 2.11189 2.05605 2.10925 2.11781 2.12506 2.07510 2.08293 2.12119 2.07643 2.08533 2.12320 2.07559 2.08432 2.11974 2.07911 2.08428 1.94153 1.94648 1.94449 1.87905 1.86739 1.88133 1.93958 1.94748 1.94443 1.87857 1.86747 1.88277 -2.35349 1.03817 1.19905 -1.69247 -2.52829 0.59745 0.17164 -2.98582 -2.59030 0.53116 0.99822 -2.16350 -2.69188 0.38482 0.21032 -2.99617 2.99346 -0.11293 -0.14156 3.03524 -2.18934 1.04901 1.06240 -1.98243 -0.00687 3.11350 3.13328 -0.02953 -0.08778 3.01680 3.11445 -0.06416 0.25148 -2.99355 -2.95114 0.08702 3.13610 0.01006 0.01035 -3.11569 -3.12542 0.02994 0.00058 -3.12724 3.13869 0.01260 0.01697 -3.10912 -3.12297 0.03009 -0.00161 -3.13174 3.10889 -0.01206 0.00268 -3.11827 2.99500 -0.11469 -0.04658 3.12692 -0.01079 -3.13812 3.11533 -0.01200 -0.02030 -3.13866 3.10572 -0.01264 -0.01158 -3.13971 3.11618 -0.01196 -0.01102 -3.14038 3.11918 -0.01018 -3.12064 0.04265 0.00007 -3.11982 3.14158 -0.02163 -0.03148 3.08849 0.00012 3.12739 3.14055 -0.01537 0.01115 3.13921 -3.12929 -0.00122 -2.04254 0.05558 2.15864 1.09784 -3.08722 -0.98416 0.00784 3.12608 -3.12080 -0.00255 0.00794 3.13726 3.13650 -0.01736 1.14676 -3.03956 -0.93401 -1.98141 0.11546 2.22100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000031 0.009561 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.019533e-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 R50 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24 25 25 25 26 27 28 29 30 30 30 31 31 31 9 10 9 10 11 11 8 13 14 12 32 15 16 23 15 16 17 19 18 20 21 22 26 33 27 34 28 35 29 36 23 37 23 38 26 28 30 27 29 31 39 40 41 42 43 44 45 46 47 48 1.2878 1.2876 1.3166 1.292 1.2916 1.2935 1.406 1.4373 1.4496 1.3749 1.0393 1.4617 1.489 1.4742 1.4479 1.4375 1.4188 1.4211 1.4176 1.4151 1.4099 1.3904 1.4092 1.0934 1.4073 1.094 1.4069 1.0928 1.4117 1.0955 1.3987 1.0933 1.4181 1.0935 1.4187 1.4195 1.5176 1.4209 1.4177 1.5177 1.0963 1.0963 1.0965 1.0962 1.1065 1.1033 1.106 1.1065 1.1031 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 8 8 13 7 7 12 1 1 3 2 2 4 5 5 6 8 8 15 7 7 17 7 7 18 9 9 12 10 10 12 13 13 26 14 14 27 13 13 28 14 14 29 15 15 23 16 16 23 11 11 21 26 26 28 27 27 29 17 17 24 18 18 25 19 19 24 20 20 25 24 24 24 43 43 44 25 25 25 46 46 47 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 13 14 14 12 32 32 3 15 15 4 16 16 6 23 23 15 16 16 17 19 19 18 20 20 12 21 21 12 22 22 26 33 33 27 34 34 28 35 35 29 36 36 23 37 37 23 38 38 21 22 22 28 30 30 29 31 31 24 39 39 25 40 40 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.3057 116.6403 123.3179 121.6958 120.6439 116.1634 122.4668 119.3555 118.1766 125.2712 118.1031 116.2907 124.5188 118.0246 117.4565 121.9196 122.4981 115.49 121.0776 119.5093 119.4071 119.2198 121.0163 119.7531 121.3941 116.7296 121.8451 120.0857 116.5166 123.1487 119.7264 120.3593 119.9085 119.7152 119.9138 120.3649 119.8685 119.796 120.3308 119.7292 120.4251 119.8422 119.2956 119.7939 120.9 118.701 121.3068 119.967 119.5334 119.1255 121.3293 117.5888 121.408 121.0032 117.8021 120.8561 121.3376 121.7555 118.8997 119.3395 121.5333 118.9683 119.4851 121.6477 118.9243 119.4235 121.456 119.1261 119.4142 111.2435 111.5297 111.4126 107.6612 106.9903 107.7871 111.1329 111.586 111.4079 107.6336 106.9964 107.87 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 8 8 14 14 8 8 13 13 7 7 32 32 1 1 3 3 2 2 4 4 5 5 6 6 8 8 16 16 8 8 15 15 7 7 19 19 7 7 17 17 7 7 20 20 7 7 18 18 9 9 12 12 10 10 12 12 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 28 28 30 30 26 26 30 30 26 26 26 28 28 28 29 29 31 31 27 27 31 31 27 27 27 29 29 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 23 23 23 23 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28 28 30 30 30 30 30 30 27 27 27 27 29 29 29 29 31 31 31 31 31 12 32 12 32 17 19 17 19 18 20 18 20 15 16 15 16 12 21 12 21 12 22 12 22 21 22 21 22 9 21 9 21 10 22 10 22 26 33 26 33 28 35 28 35 27 34 27 34 29 36 29 36 23 37 23 37 23 38 23 38 24 39 24 39 25 40 25 40 24 41 24 41 25 42 25 42 11 22 11 22 11 21 11 21 17 39 17 39 19 41 19 41 43 44 45 43 44 45 18 40 18 40 20 42 20 42 46 47 48 46 47 -134.8922 59.6012 68.6252 -96.8813 -144.9888 34.1173 9.7453 -171.1487 -148.3881 30.4129 57.1869 -124.0121 -154.1452 22.203 11.9741 -171.6776 171.4774 -6.5257 -8.1439 173.853 -125.3781 60.1748 60.9133 -113.5337 -0.3824 178.3886 179.5156 -1.7135 -5.0026 172.8978 178.4091 -3.6904 14.3663 -171.5697 -169.0673 4.9968 179.7122 0.5958 0.6052 -178.5112 -179.1024 1.682 0.0188 -179.1969 179.8047 0.6988 0.9884 -178.1175 -178.9165 1.7601 -0.1219 -179.4453 178.1575 -0.6758 0.1641 -178.6692 171.5878 -6.5849 -2.6728 179.1544 -0.6232 -179.7849 178.4972 -0.6645 -1.1565 -179.8239 177.9453 -0.7221 -0.6534 -179.8808 178.558 -0.6694 -0.6102 -179.9059 178.7172 -0.5785 -178.8156 2.4413 0.0044 -178.7387 180.012 -1.2399 -1.7901 176.958 0.007 179.1651 179.9543 -0.8876 0.6359 179.8595 -179.3116 -0.088 -117.1069 3.1107 123.6047 62.8386 -176.9437 -56.4497 0.4338 179.0944 -178.8282 -0.1675 0.4559 179.7496 179.7141 -0.9923 65.6334 -174.2213 -53.5858 -113.6022 6.5431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.2438999999997 AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936775 0.000000 2.157553 6.096173 0.000000 6.524869 2.163882 5.611856 0.000000 4.740717 6.494006 6.185269 6.639846 0.000000 6.135124 5.261756 7.026399 5.639732 2.166603 0.000000 5.545681 3.155211 3.893779 2.990717 7.345026 6.988181 0.000000 4.118826 3.721840 2.569496 3.405472 6.316515 6.322278 1.427130 0.000000 1.215228 5.918418 1.233444 5.502920 4.987317 5.981488 4.334021 2.907675 0.000000 6.120293 1.212800 5.305665 1.215162 5.996928 4.976567 2.717270 3.027904 5.102020 0.000000 4.964173 5.370244 6.020490 5.591201 1.218444 1.218924 6.538550 5.668507 4.912138 4.920248 0.000000 3.631967 3.387954 2.830361 3.126279 5.005533 4.991707 2.421651 1.358288 2.554158 2.568241 4.321750 0.000000 6.204595 4.269796 4.320640 3.540240 8.486393 8.187737 1.469948 2.368925 5.010329 3.729686 7.715684 3.510126 0.000000 6.214776 3.398034 4.572093 4.039941 7.895049 7.496683 1.472943 2.395082 5.044183 3.464456 7.094943 3.299253 2.465383 0.000000 2.298396 4.651868 2.311479 4.367956 4.135647 4.726715 3.742979 2.421566 1.457894 3.844691 3.774233 1.450258 4.695011 4.502310 0.000000 4.750218 2.313978 4.260766 2.304410 4.718054 4.105540 2.913683 2.485064 3.823986 1.490258 3.757170 1.445503 4.092125 3.691307 2.456315 0.000000 6.723053 5.491032 4.637614 4.938727 9.546278 9.409532 2.527432 3.243129 5.573962 5.067855 8.859085 4.552836 1.403391 2.945478 5.565441 5.335090 0.000000 7.429513 2.997611 5.913615 4.098623 8.475715 7.737462 2.425373 3.571639 6.271862 3.498655 7.548832 4.220576 3.264461 1.405220 5.526225 4.156449 3.810283 0.000000 6.747577 4.434743 5.056804 3.084913 8.705789 8.260091 2.440540 3.189676 5.607262 3.723825 7.881689 3.998526 1.404951 3.643466 5.177148 4.308356 2.439792 4.152405 0.000000 6.020025 4.572902 4.355787 5.308861 8.163188 8.055663 2.543009 2.893796 4.943714 4.643757 7.520000 3.838627 3.351110 1.401726 4.708415 4.530104 3.356288 2.440238 4.696216 0.000000 2.666099 5.015341 3.548179 4.892704 2.732970 3.560553 4.892893 3.700047 2.432413 4.289257 2.482418 2.480964 5.943312 5.570918 1.403983 2.807524 6.906597 6.416210 6.301118 5.808761 0.000000 4.925609 2.989787 5.020665 3.210880 3.574640 2.726332 4.278970 3.726749 4.276183 2.434538 2.490962 2.470951 5.468409 4.918955 2.820981 1.380170 6.705517 5.267467 5.607342 5.638592 2.435648 0.000000 4.058694 4.343723 4.733380 4.441416 2.299086 2.298480 5.106617 4.202727 3.727727 3.750568 1.469272 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6.675991 1.406123 5.906139 0.000000 7.698780 5.742768 5.939694 4.282052 9.936831 9.538172 3.729281 4.426210 6.613128 5.056429 9.149512 5.295091 2.415950 4.792923 6.362996 5.664065 2.803648 5.251936 1.393544 5.727342 7.515469 6.931897 7.774717 1.405929 7.205151 2.427663 6.476621 0.000000 7.104361 5.259373 5.578446 6.364098 8.971787 8.790621 3.798962 4.243702 6.111522 5.597521 8.332853 5.050140 4.573645 2.415250 5.860678 5.572548 4.432107 2.805201 5.896835 1.396192 6.826729 6.552694 7.115487 6.788084 1.403955 5.672721 2.426201 6.871474 0.000000 9.341351 8.099567 7.421787 6.782383 12.203844 11.970219 5.757343 6.410730 8.331765 7.502708 11.500731 7.473113 4.290122 6.520488 8.402144 8.045940 3.799454 7.004639 3.792743 7.140138 9.661434 9.346264 10.094587 1.492053 8.517001 2.518299 7.995641 2.508234 8.121647 0.000000 9.425775 6.234289 8.043830 7.793323 10.559049 10.043074 5.758475 6.469307 8.462287 6.970293 9.824893 7.106727 6.507289 4.289707 8.013491 7.248835 6.394767 3.793566 7.672155 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AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.092651 0.000000 2.282951 6.260569 0.000000 6.569934 2.290965 5.405146 0.000000 4.802733 6.557885 6.313546 6.820640 0.000000 6.274263 5.191353 7.169851 5.858326 2.287931 0.000000 5.536295 3.335883 3.861975 2.991959 7.375986 7.002554 0.000000 4.213393 3.865762 2.596410 3.160447 6.415389 6.394453 1.406037 0.000000 1.287752 6.028219 1.316563 5.399944 5.033909 6.062688 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2.858300 6.277303 5.328102 2.423667 2.416217 7.531135 6.040674 6.452148 5.358953 1.398712 1.418147 0.000000 8.831941 6.334545 6.666531 5.037743 11.161484 10.669626 4.296706 5.047689 7.589215 5.800767 10.276739 6.199496 2.859525 5.245472 7.388012 6.590970 2.470431 5.486948 2.467773 6.319002 8.628507 7.941441 8.861174 0.000000 7.598313 4.877019 6.722104 6.357573 8.550117 7.984075 4.302791 5.095986 6.771405 5.396583 7.745966 5.414944 5.232694 2.853350 6.206577 5.429220 5.136194 2.468057 6.594421 2.468064 6.826921 6.097295 6.749823 7.591667 0.000000 8.719399 5.947343 6.576261 5.143810 11.037749 10.510475 3.768617 4.788822 7.474718 5.615982 10.132432 6.009800 2.445717 4.379843 7.247287 6.396039 1.409184 4.487229 2.815382 5.409091 8.497505 7.763931 8.708853 1.418739 6.427113 0.000000 7.985169 3.948932 6.888561 5.462515 8.723486 7.875377 3.762439 4.824595 7.000006 4.606091 7.764633 5.209139 4.495286 2.442976 6.267418 5.009069 4.335920 1.407330 5.825126 2.817599 6.939373 5.795091 6.707277 6.698675 1.420930 5.563399 0.000000 7.842165 5.717345 5.766301 4.052182 10.053324 9.633067 3.756598 4.207138 6.604954 4.956458 9.202259 5.229111 2.447477 4.984609 6.359511 5.636105 2.818417 5.437081 1.406877 6.062324 7.556519 6.948081 7.804203 1.419483 7.631741 2.427570 6.779569 0.000000 6.336632 5.041841 5.503443 6.166482 7.839480 7.629114 3.779368 4.265814 5.570422 5.237368 7.172513 4.608994 4.863268 2.444758 5.202829 4.945968 4.980157 2.818723 6.166508 1.411684 5.915740 5.663355 6.093371 7.401012 1.417662 6.336699 2.430621 7.294823 0.000000 10.173719 7.691308 7.979272 6.319748 12.573054 12.060151 5.814233 6.525588 8.957068 7.185827 11.690245 7.662061 4.377072 6.733550 8.816575 8.033443 3.863550 6.887587 3.857670 7.791174 10.054606 9.361255 10.289859 1.517565 8.963920 2.561217 8.037807 2.556773 8.829933 0.000000 8.727800 6.076206 8.048701 7.760212 9.400171 8.804576 5.820295 6.578041 8.025883 6.739989 8.651718 6.809887 6.720069 4.370953 7.484705 6.751523 6.510217 3.857116 8.093916 3.862302 7.963094 7.246702 7.824366 8.962945 1.517653 7.730719 2.556239 9.092011 2.559484 10.279706 0.000000 3.779228 4.904750 1.784264 4.046374 6.788932 7.072086 2.132299 1.039291 2.533660 3.956482 6.240514 2.056828 2.795592 3.072818 2.625043 3.371397 3.916564 4.414579 3.085947 3.217991 4.028060 4.542155 4.786290 5.139927 5.613937 4.943562 5.503145 4.315979 4.610524 6.553775 7.064978 0.000000 7.861453 5.005638 5.940210 4.973779 9.999559 9.483621 2.728582 3.989631 6.667508 4.920928 9.105513 5.144202 2.185557 2.641764 6.359869 5.514801 1.093415 2.670523 3.447114 3.536700 7.541415 6.818132 7.719379 3.454747 4.289156 2.172075 3.559660 3.911582 4.255782 4.732502 5.581132 4.282058 0.000000 7.874692 2.710786 6.471954 3.707274 8.620765 7.603721 2.689607 3.980814 6.702194 3.217083 7.535726 4.491422 2.997658 2.180180 5.846099 4.139721 2.999516 1.093951 4.118763 3.441205 6.644160 5.176341 6.343368 5.000172 3.457061 4.103895 2.175732 4.978130 3.912374 6.334329 4.730759 4.804651 2.700903 0.000000 6.005854 4.450275 4.203821 2.535155 7.911002 7.603648 2.689361 2.562794 4.768109 3.374165 7.098599 3.269561 2.181093 4.129070 4.340960 3.714923 3.442495 4.879063 1.092822 5.095808 5.455805 4.967038 5.710533 3.455129 6.971764 3.908092 6.270850 2.174022 6.443222 4.729860 8.486009 2.842090 4.352402 4.606249 0.000000 4.484145 5.032390 3.354835 5.357510 7.007245 7.211646 2.733367 2.618818 3.609725 4.673185 6.471373 3.151050 3.875006 2.184741 3.565487 4.055655 4.408245 3.446704 4.918111 1.095548 4.602830 4.972591 5.185036 6.504561 3.454733 5.733084 3.913013 6.125152 2.175376 7.966974 4.733947 2.636077 4.086354 4.351827 5.016975 0.000000 2.376222 6.162685 3.942036 5.983894 2.456424 3.990529 5.831595 4.633701 2.634873 5.383541 2.708831 3.482645 6.999476 6.149780 2.171374 3.906584 8.258174 7.191539 7.114364 5.803809 1.093263 3.449096 2.173061 9.525358 7.591704 9.414382 7.840237 8.435906 6.591477 10.932278 8.645254 4.730607 8.453129 7.677795 6.339901 5.229495 0.000000 6.073587 2.813350 6.153797 3.565427 3.985406 2.429437 4.946329 4.630304 5.379572 2.656441 2.703620 3.478882 5.990709 5.113728 3.919576 2.169982 7.126527 5.337221 6.202041 5.591012 3.439475 1.093474 2.180823 8.416216 6.431563 8.236884 6.005312 7.463360 6.217652 9.795535 7.480014 5.507071 7.311087 5.341017 5.589933 5.822583 4.344264 0.000000 9.624093 6.721767 7.472319 6.128257 11.993065 11.429870 4.647116 5.740785 8.400595 6.530353 11.078190 6.976875 3.433238 5.019558 8.208611 7.344813 2.163537 4.952167 3.911623 5.963971 9.461184 8.699980 9.663248 2.176902 6.680482 1.096300 5.830803 3.424884 6.718380 2.767714 7.853142 5.870143 2.484248 4.588402 5.004354 6.357045 10.373349 9.140047 0.000000 9.024215 4.274898 7.939954 5.961650 9.436567 8.378420 4.634216 5.771904 8.032247 5.142094 8.416131 6.113811 5.206172 3.431151 7.221350 5.737471 4.907639 2.162660 6.486828 3.913855 7.818034 6.438821 7.446888 7.142939 2.180488 5.989212 1.096344 7.330786 3.427864 8.387452 2.761010 6.501498 4.126086 2.491391 6.977835 5.009314 8.743091 6.484686 6.137852 0.000000 8.170587 6.346817 6.169601 4.420838 10.329617 9.947889 4.629212 4.860483 6.982931 5.487176 9.514830 5.744404 3.435186 5.941657 6.769199 6.128705 3.914841 6.427888 2.161879 6.998283 7.907425 7.360466 8.163751 2.178624 8.652243 3.425518 7.795054 1.096471 8.275423 2.761540 10.126864 4.911848 5.008020 5.930196 2.489133 6.983292 8.742117 7.857395 4.337677 8.337635 0.000000 6.274803 5.993096 5.693646 7.087526 7.947612 7.977914 4.658629 4.926382 5.700989 6.134166 7.434996 5.189838 5.763114 3.433239 5.517756 5.648695 5.892047 3.914864 7.025357 2.168141 6.146569 6.239103 6.450532 8.281732 2.176639 7.223533 3.427801 8.161993 1.096172 9.697940 2.766525 5.114060 5.162108 5.008493 7.252966 2.490416 6.665921 6.846419 7.576540 4.339780 9.123336 0.000000 10.731954 7.735788 8.610640 6.298067 12.793482 12.135549 6.296098 7.014443 9.499289 7.267630 11.858635 8.033250 4.884346 7.252733 9.232730 8.241315 4.498366 7.289858 4.224938 8.417532 10.391740 9.508693 10.510266 2.178122 9.503226 3.275959 8.465717 2.901542 9.456847 1.106506 10.818601 7.153485 5.392279 6.600479 4.983678 8.652120 11.303048 9.842479 3.511255 8.728065 2.858921 10.380558 0.000000 10.861372 8.220427 8.634676 7.082536 13.332326 12.788076 6.308759 7.151489 9.645714 7.841521 12.433415 8.346975 4.892748 7.042393 9.527420 8.719736 4.075989 7.078261 4.646148 8.054278 10.789354 10.066254 11.021359 2.179228 9.011707 2.668866 8.098110 3.474041 8.970061 1.103258 10.234463 7.175714 4.750653 6.550057 5.609177 8.297370 11.675883 10.486971 2.414050 8.373010 3.830736 9.822963 1.783890 0.000000 10.155582 8.406704 7.943323 6.856547 12.840953 12.493672 6.301086 6.819888 8.994345 7.770011 12.037119 7.970118 4.892202 7.318868 9.003723 8.479462 4.527953 7.644136 4.204613 8.275948 10.273006 9.805321 10.626130 2.179863 9.656090 3.314484 8.824873 2.862095 9.385140 1.106012 11.002722 6.697075 5.426649 7.175210 4.956357 8.314170 11.081644 10.316303 3.566284 9.260342 2.785813 10.188242 1.778436 1.784922 0.000000 9.069687 5.961401 8.572341 7.869351 9.161753 8.392483 6.293144 7.012451 8.402922 6.765541 8.379892 7.055815 7.266244 4.874227 7.711402 6.793444 7.165442 4.232912 8.588416 4.478744 8.014966 7.104782 7.703244 9.581633 2.176835 8.402325 2.917588 9.634090 3.251973 10.916278 1.106538 7.603009 6.301317 4.998018 8.901038 5.367692 8.699192 7.195978 8.574292 2.889925 10.637113 3.474549 11.372431 10.916293 11.680064 0.000000 8.580022 6.855400 8.052311 8.442997 9.468846 9.110696 6.317997 6.913315 8.008361 7.403456 8.852424 7.126684 7.282023 4.889117 7.618519 7.221382 7.112357 4.646378 8.651236 4.078966 8.071544 7.668181 8.065343 9.581956 2.179925 8.352446 3.473398 9.682782 2.670256 10.912581 1.103148 7.277179 6.180485 5.610441 9.006695 4.756918 8.638017 7.993719 8.479504 3.828596 10.712724 2.417695 11.522872 10.868248 11.564705 1.783513 0.000000 9.640637 6.638546 8.787610 8.284012 10.446055 9.772051 6.311356 7.220652 8.880626 7.354789 9.656174 7.591303 7.021175 4.886739 8.367798 7.531551 6.591975 4.192621 8.423063 4.540839 8.929576 8.118483 8.786761 8.996459 2.179608 7.688478 2.842405 9.292125 3.331650 10.217746 1.105652 7.692945 5.585326 4.940833 8.933277 5.449654 9.648321 8.317295 7.658701 2.751458 10.357076 3.596258 10.758177 10.058100 10.984776 1.778242 1.785483 0.000000 0.1841394 0.1012591 0.0870166 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= 323 323 325 326 327 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 126955 LenC2= 19802 LenP2D= 60337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.47D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 323 323 324 324 325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.40968915829 -1494.58047802772 -0.170788869437 -1492.54915371777 2.031324309953 -1494.82633519933 -2.277181481554 -1494.99914913386 -0.172813934530 -1494.72298009005 0.276169043805 -1495.20878117023 -0.485801080183 -1495.24091955775 -0.032138387514 -1495.24152334050 -0.000603782748 -1495.24686361771 -0.005340277210 -1495.24717523732 -0.000311619612 -1495.24719894843 -0.000023711115 -1495.24720551530 -0.000006566865 -1495.24733267969 -0.000127164396 -1495.24731729165 0.000015388046 -1495.24733189241 -0.000014600759 -1495.24734133044 -0.000009438032 -1495.24734717945 -0.000005849013 -1495.24734733612 -0.000000156671 -1495.24734738408 -0.000000047959 -1495.24734738547 -0.000000001384 -1495.24734738551 -0.000000000043 -1495.24734738563 -0.000000000125 -1495.24734738552 0.000000000116 -1495.24734739 24 1.490565189272e+03 -9.584065174898e+03 3.551906891839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42863446e+00 -1.47892984e+00 -3.20640531e-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 8 8 8 8 8 8 7 7 7 7 7 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 0.058580153 0.030555401 0.074039721 0.026042197 -0.072862134 -0.063541374 -0.087428252 -0.037858304 0.014388746 -0.064668815 0.073402143 -0.014951250 0.051354792 0.016793760 0.083628722 0.033641922 0.012003228 -0.093837981 -0.005436201 -0.013790017 0.009387252 -0.015437950 0.000998482 0.004274766 0.022234267 0.004633947 -0.068068918 0.035201277 -0.001277019 0.067681657 -0.069239212 -0.023321617 0.009309255 0.000830203 0.000959543 0.009939205 0.008748549 0.004862836 -0.010510012 0.002464112 0.012890759 -0.008939661 0.011650697 0.003683478 -0.021475934 -0.001459899 -0.003611234 0.015894736 0.008353167 -0.008878408 0.003066908 -0.002229207 0.004582225 -0.004680245 0.006319624 0.007055201 -0.003713845 0.000022606 0.006840900 0.006680378 0.008969133 0.004831850 0.013983633 0.011485350 0.004909631 -0.008547212 -0.016083492 -0.005988620 -0.002433589 -0.006021301 -0.000519324 0.002051043 0.000033163 -0.006142915 0.000429142 -0.004508365 -0.000135824 0.001991962 -0.001259470 -0.001152871 -0.005065889 -0.000553993 0.004608488 -0.001026479 0.000877332 -0.003674416 0.002368911 -0.013214364 0.004015029 0.000383858 0.002416734 -0.012749544 -0.003167608 0.013363464 0.005405583 -0.011752609 0.001222942 -0.003053236 -0.000127371 -0.000797686 0.000372390 0.001817161 -0.000970134 -0.003090407 0.001444605 0.000737238 0.002719236 0.004783623 -0.005377282 -0.002264405 -0.007302790 -0.003092356 -0.000760067 0.004834755 -0.003436189 -0.001714432 0.001915187 0.000382359 -0.001900697 -0.003690791 -0.001963415 0.003542969 -0.001633253 0.000332266 -0.003610559 0.002553528 -0.001724331 0.001199164 -0.003501115 -0.000715789 -0.003264036 0.002064011 -0.000311393 0.003852568 0.000846646 0.003015176 -0.000993576 -0.002619273 0.000023905 -0.000899329 0.003967045 -0.002373530 -0.001205822 -0.003139257 0.093837981 0.023543249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1495.30335322706 -1495.30340626925 -0.000053042188 -1495.30339634760 0.000009921647 -1495.30340679847 -0.000010450872 -1495.30353310320 -0.000126304722 -1495.30352823623 0.000004866963 -1495.30351115441 0.000017081820 -1495.30354118979 -0.000030035374 -1495.30354325047 -0.000002060686 -1495.30354331118 -0.000000060706 -1495.30354331743 -0.000000006252 -1495.30354331786 -0.000000000429 -1495.30354331807 -0.000000000209 -1495.30354331812 -0.000000000052 -1495.30354331814 -0.000000000017 -1495.30354332 15 1.488577880849e+03 -9.574238112075e+03 3.548201373510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825803 -18.825160 -18.823567 -18.822289 -18.812493 -18.812293 -14.234468 -14.233780 -14.224770 -14.107943 -14.102078 -10.036741 -10.015232 -10.013129 -10.002833 -9.978106 -9.977173 -9.972846 -9.971196 -9.935564 -9.931638 -9.929477 -9.927471 -9.926033 -9.923728 -9.923291 -9.922258 -9.920537 -9.918549 -9.906518 -9.902902 -1.133121 -1.128993 -1.121991 -0.994449 -0.978418 -0.972365 -0.967099 -0.880208 -0.838547 -0.803286 -0.800016 -0.790229 -0.773118 -0.728802 -0.708626 -0.698792 -0.694767 -0.692889 -0.680880 -0.670567 -0.648137 -0.626024 -0.591437 -0.584280 -0.574316 -0.560809 -0.557683 -0.546566 -0.536011 -0.523545 -0.518571 -0.508306 -0.506630 -0.496136 -0.493211 -0.488775 -0.482449 -0.474336 -0.465968 -0.456727 -0.443746 -0.442214 -0.438808 -0.432126 -0.429020 -0.426741 -0.410744 -0.407878 -0.397536 -0.396644 -0.395337 -0.390316 -0.387631 -0.384592 -0.365764 -0.354042 -0.349128 -0.342240 -0.338899 -0.336105 -0.328801 -0.321243 -0.314771 -0.307605 -0.294515 -0.290742 -0.289807 -0.284320 -0.279431 -0.276661 -0.270111 -0.266817 -0.261396 -0.251468 -0.250050 -0.247766 -0.241628 -0.240859 -0.195027 -0.163153 -0.154876 -0.149590 -0.088326 -0.069650 -0.065076 -0.060726 -0.049582 -0.036353 0.005307 0.033376 0.040299 0.055812 0.058260 0.063324 0.070133 0.076204 0.080681 0.087438 0.089025 0.094914 0.107776 0.115037 0.119077 0.122545 0.124092 0.128887 0.130735 0.135725 0.137431 0.140545 0.142624 0.144132 0.147946 0.148687 0.150311 0.164134 0.166938 0.169812 0.171234 0.174664 0.180424 0.183697 0.194071 0.199248 0.206078 0.211432 0.213059 0.225690 0.226735 0.235884 0.237568 0.239700 0.245833 0.250693 0.255913 0.259588 0.263444 0.269237 0.277106 0.283234 0.289299 0.290337 0.294022 0.298221 0.300113 0.311031 0.312043 0.321648 0.326365 0.329466 0.332141 0.333842 0.340345 0.343721 0.344612 0.348434 0.350213 0.354401 0.360109 0.364077 0.367073 0.368988 0.374685 0.379861 0.385469 0.390808 0.395965 0.398055 0.401992 0.405834 0.411350 0.413488 0.423282 0.433673 0.437632 0.441512 0.456310 0.462635 0.464651 0.469795 0.479596 0.482141 0.496287 0.503273 0.510159 0.512414 0.512839 0.515954 0.523730 0.533025 0.539704 0.544490 0.554137 0.560835 0.567122 0.579889 0.589722 0.596470 0.601915 0.610367 0.612586 0.615601 0.619716 0.630017 0.637105 0.641112 0.645790 0.657005 0.662285 0.669417 0.673523 0.677876 0.690462 0.710522 0.717329 0.728109 0.733096 0.741346 0.753884 0.756958 0.776107 0.786229 0.794404 0.810878 0.811889 0.816162 0.841780 0.845040 0.874363 0.879412 0.887955 0.892992 0.904515 0.910761 0.921862 0.931864 0.939656 0.945669 0.954014 0.957917 0.969205 0.973952 0.993721 0.997869 1.011212 1.017180 1.027828 1.032576 1.038650 1.050674 1.056990 1.058280 1.066299 1.082023 1.101178 1.111426 1.112560 1.145601 1.161594 1.182343 1.210117 1.222712 1.240553 1.261973 1.272093 1.279147 1.320423 1.349606 1.362958 1.391154 1.408530 1.437695 1.474237 1.488272 1.502909 1.547086 1.566586 1.578542 1.653124 1.713438 1.742615 1.768820 22.202504 22.284088 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85880 0.99295 0.93380 1.09515 1.05325 1.13572 0.29524 0.36637 0.32037 1.13278 0.85877 0.99354 0.94030 1.21996 1.03124 1.02723 0.40876 0.28748 0.27134 1.13273 0.85889 0.98297 0.94325 0.88590 1.08043 1.32970 0.18483 0.40818 0.45035 1.13279 0.85876 0.99401 0.93748 1.01505 0.96249 1.29951 0.28185 0.26005 0.43246 1.13277 0.85881 0.99269 0.92887 1.15853 1.04783 1.07725 0.33877 0.36912 0.29252 1.13277 0.85881 0.99242 0.92864 1.33505 1.05262 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0.73269 0.92352 0.87609 0.93442 0.22299 0.15503 0.24730 0.46009 0.17067 0.51347 0.22286 0.51176 0.20689 0.51238 0.22403 0.51427 0.24239 0.49476 0.16433 0.49848 0.18014 0.51586 0.24930 0.51499 0.24528 0.51522 0.24874 0.51542 0.24570 0.50687 0.25662 0.51116 0.26311 0.50753 0.25964 0.50647 0.25401 0.51092 0.26177 0.50768 0.26018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N N 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 -0.184423 -0.171415 -0.257228 -0.174444 -0.197152 -0.200509 -0.263137 -0.398631 0.014050 -0.004634 0.013191 0.217352 0.375817 0.374013 0.300781 0.400436 -0.368663 -0.344874 -0.315435 -0.369690 -0.567141 -0.542496 0.496103 0.455216 0.441622 -0.416884 -0.357634 -0.368673 -0.402707 -0.806114 -0.803703 0.369240 0.263669 0.281350 0.263587 0.243334 0.340913 0.321373 0.234840 0.239722 0.236042 0.238883 0.236509 0.225727 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AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245208 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H17N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.2438999999997 0 1 AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15066.inp" -scrdir="/scratch/" chk=000245208-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 000245208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000068 0.158955 0.025040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.375968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3042.1552750325 344 812 344 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2438999999997 AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.092651 0.000000 2.282952 6.260568 0.000000 6.569934 2.290965 5.405146 0.000000 4.802734 6.557885 6.313546 6.820641 0.000000 6.274263 5.191352 7.169850 5.858325 2.287931 0.000000 5.536295 3.335883 3.861976 2.991959 7.375986 7.002554 0.000000 4.213393 3.865762 2.596410 3.160446 6.415389 6.394452 1.406038 0.000000 1.287752 6.028218 1.316563 5.399944 5.033909 6.062688 4.287331 2.939289 0.000000 6.172881 1.287642 5.256844 1.291978 6.079990 5.028271 2.749789 2.941315 5.060423 0.000000 5.027660 5.340433 6.104791 5.733419 1.291592 1.293453 6.511725 5.700809 4.925687 4.938041 0.000000 3.692960 3.521855 2.843714 3.037499 5.073950 5.055470 2.428709 1.374886 2.537324 2.535574 4.332294 0.000000 6.520560 4.084388 4.559585 3.218454 8.595238 8.164558 1.437320 2.402189 5.244135 3.490158 7.714662 3.567278 0.000000 5.962113 3.372681 4.569832 3.938439 7.525317 7.070274 1.449624 2.430265 4.840442 3.283576 6.654436 3.108385 2.540915 0.000000 2.374949 4.751446 2.384804 4.312172 4.180932 4.790778 3.725250 2.468175 1.461699 3.814944 3.773135 1.447919 4.844635 4.245865 0.000000 4.812841 2.383543 4.269389 2.364383 4.788397 4.152103 2.923008 2.465820 3.804530 1.488955 3.761087 1.437460 4.017386 3.394300 2.440117 0.000000 7.657334 4.892148 5.627120 4.381628 9.850055 9.349221 2.486800 3.646819 6.413449 4.591983 8.951186 4.853125 1.418789 2.973108 6.107474 5.251654 0.000000 7.274181 3.070367 5.964731 4.186838 8.241719 7.425586 2.473351 3.666502 6.166524 3.484612 7.244110 4.179779 3.155071 1.417631 5.405064 4.027848 3.199104 0.000000 6.638381 4.599079 4.653904 3.000740 8.721831 8.337546 2.469326 2.835600 5.370918 3.740788 7.870853 3.835156 1.421090 3.816181 5.014513 4.280842 2.452027 4.441502 0.000000 5.400637 4.405284 4.272858 5.080860 7.306800 7.178128 2.493625 2.883298 4.465739 4.297188 6.615706 3.401898 3.654317 1.415143 4.119397 3.958331 4.021653 2.450197 4.876118 0.000000 2.733923 5.084681 3.636414 4.929089 2.771601 3.634520 4.878387 3.753591 2.445054 4.291830 2.482437 2.497709 6.060339 5.230255 1.409912 2.813358 7.331462 6.218699 6.207148 5.052216 0.000000 5.011308 2.968220 5.077454 3.351601 3.652197 2.762559 4.276780 3.740712 4.286888 2.449212 2.493900 2.486998 5.403548 4.539185 2.826514 1.390374 6.613245 5.036669 5.619980 4.896656 2.455663 0.000000 4.130024 4.346848 4.804644 4.538698 2.372917 2.367415 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5.229496 0.000000 6.073587 2.813350 6.153796 3.565427 3.985406 2.429436 4.946329 4.630304 5.379572 2.656441 2.703619 3.478882 5.990709 5.113727 3.919576 2.169981 7.126527 5.337220 6.202042 5.591012 3.439474 1.093474 2.180822 8.416217 6.431563 8.236884 6.005312 7.463361 6.217652 9.795535 7.480015 5.507071 7.311087 5.341017 5.589933 5.822583 4.344265 0.000000 9.624093 6.721767 7.472319 6.128258 11.993065 11.429870 4.647117 5.740786 8.400596 6.530353 11.078191 6.976875 3.433238 5.019558 8.208611 7.344813 2.163537 4.952167 3.911622 5.963971 9.461184 8.699980 9.663249 2.176902 6.680482 1.096300 5.830802 3.424884 6.718381 2.767714 7.853142 5.870143 2.484248 4.588402 5.004355 6.357044 10.373350 9.140047 0.000000 9.024215 4.274898 7.939954 5.961649 9.436567 8.378419 4.634215 5.771904 8.032247 5.142094 8.416131 6.113810 5.206172 3.431151 7.221350 5.737471 4.907639 2.162660 6.486828 3.913856 7.818034 6.438821 7.446888 7.142939 2.180488 5.989213 1.096344 7.330786 3.427865 8.387452 2.761011 6.501499 4.126086 2.491391 6.977835 5.009314 8.743092 6.484686 6.137851 0.000000 8.170587 6.346818 6.169601 4.420838 10.329618 9.947889 4.629212 4.860483 6.982932 5.487177 9.514831 5.744404 3.435186 5.941656 6.769200 6.128705 3.914841 6.427887 2.161879 6.998282 7.907426 7.360466 8.163751 2.178623 8.652243 3.425518 7.795054 1.096471 8.275423 2.761540 10.126864 4.911848 5.008020 5.930196 2.489133 6.983292 8.742118 7.857395 4.337677 8.337634 0.000000 6.274803 5.993096 5.693646 7.087527 7.947612 7.977914 4.658630 4.926382 5.700989 6.134166 7.434997 5.189838 5.763114 3.433239 5.517757 5.648696 5.892047 3.914864 7.025357 2.168141 6.146570 6.239104 6.450532 8.281732 2.176640 7.223533 3.427801 8.161994 1.096172 9.697939 2.766525 5.114061 5.162108 5.008493 7.252966 2.490416 6.665921 6.846419 7.576540 4.339781 9.123335 0.000000 10.731954 7.735788 8.610640 6.298066 12.793482 12.135549 6.296098 7.014443 9.499289 7.267630 11.858635 8.033249 4.884346 7.252733 9.232730 8.241315 4.498366 7.289858 4.224937 8.417532 10.391740 9.508693 10.510265 2.178122 9.503226 3.275959 8.465717 2.901542 9.456847 1.106506 10.818601 7.153484 5.392278 6.600479 4.983677 8.652119 11.303049 9.842479 3.511256 8.728064 2.858920 10.380558 0.000000 10.861372 8.220427 8.634676 7.082536 13.332326 12.788075 6.308759 7.151489 9.645714 7.841521 12.433415 8.346974 4.892747 7.042393 9.527420 8.719736 4.075988 7.078261 4.646147 8.054278 10.789354 10.066254 11.021358 2.179228 9.011706 2.668865 8.098110 3.474040 8.970061 1.103257 10.234463 7.175713 4.750653 6.550057 5.609177 8.297369 11.675883 10.486970 2.414050 8.373010 3.830735 9.822963 1.783889 0.000000 10.155582 8.406704 7.943323 6.856547 12.840954 12.493671 6.301087 6.819888 8.994345 7.770011 12.037120 7.970118 4.892203 7.318868 9.003723 8.479462 4.527953 7.644136 4.204613 8.275948 10.273007 9.805321 10.626130 2.179863 9.656090 3.314484 8.824874 2.862095 9.385141 1.106012 11.002723 6.697075 5.426649 7.175210 4.956357 8.314170 11.081644 10.316303 3.566284 9.260342 2.785812 10.188243 1.778436 1.784922 0.000000 9.069687 5.961401 8.572341 7.869352 9.161754 8.392483 6.293144 7.012451 8.402921 6.765541 8.379892 7.055815 7.266244 4.874227 7.711402 6.793444 7.165442 4.232912 8.588416 4.478744 8.014966 7.104782 7.703244 9.581633 2.176835 8.402325 2.917588 9.634090 3.251973 10.916277 1.106538 7.603010 6.301318 4.998018 8.901038 5.367692 8.699193 7.195978 8.574292 2.889925 10.637113 3.474549 11.372431 10.916293 11.680064 0.000000 8.580022 6.855400 8.052311 8.442997 9.468846 9.110696 6.317997 6.913315 8.008360 7.403456 8.852425 7.126683 7.282023 4.889117 7.618518 7.221381 7.112356 4.646378 8.651235 4.078966 8.071544 7.668181 8.065343 9.581956 2.179925 8.352446 3.473398 9.682782 2.670255 10.912581 1.103148 7.277179 6.180485 5.610441 9.006695 4.756917 8.638018 7.993718 8.479504 3.828596 10.712724 2.417695 11.522871 10.868248 11.564705 1.783514 0.000000 9.640636 6.638546 8.787609 8.284012 10.446055 9.772050 6.311356 7.220653 8.880625 7.354788 9.656174 7.591302 7.021175 4.886739 8.367797 7.531551 6.591975 4.192620 8.423062 4.540839 8.929576 8.118483 8.786760 8.996459 2.179608 7.688478 2.842404 9.292125 3.331650 10.217745 1.105651 7.692945 5.585326 4.940832 8.933277 5.449653 9.648321 8.317294 7.658701 2.751459 10.357076 3.596257 10.758177 10.058099 10.984776 1.778242 1.785483 0.000000 C20H17N5O6 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 0 406.2438999999997 AuxInfo=1/0/N:30,31,26,28,27,29,17,19,18,20,21,22,24,25,13,14,23,15,16,12,8,7,11,9,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(24,25)(26,27)(28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s8;s7;s7;s9s12;s10s12;s13;s14;s13;s14;s15;s16;s11s21s22;;;s17s24;s18s25;s19s24;s20s25;s24;s25;s8;s17;s18;s19;s20;s21;s22;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1841394 0.1012591 0.0870166 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= 24310 NPrTT= 126955 LenC2= 19802 LenP2D= 60337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.47D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 322 323 323 325 326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.37256736358 -1494.41170795641 -0.039140592834 -1490.19510433132 4.216603625098 -1494.37494862167 -4.179844290356 -1494.64597337568 -0.271024754003 -1495.14368052185 -0.497707146173 -1494.95227055214 0.191409969708 -1495.25381066199 -0.301540109850 -1495.27527238516 -0.021461723174 -1495.29502280103 -0.019750415870 -1495.30149287901 -0.006470077979 -1495.30334052913 -0.001847650115 -1495.30353896971 -0.000198440581 -1495.30357679231 -0.000037822603 -1495.30360370990 -0.000026917591 -1495.30362201673 -0.000018306825 -1495.30363296973 -0.000010953002 -1495.30358259685 0.000050372875 -1495.30359272729 -0.000010130438 -1495.30357526753 0.000017459765 -1495.30359304463 -0.000017777107 -1495.30359470022 -0.000001655587 -1495.30359478640 -0.000000086175 -1495.30359479192 -0.000000005530 -1495.30359479192 0.000000000009 -1495.30359479240 -0.000000000479 -1495.30359479243 -0.000000000031 -1495.30359479240 0.000000000028 -1495.30359479 28 1.488577449431e+03 -9.574236712794e+03 3.548200393538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 4.62D+03 4.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.23D+03 1.07D+01. 144 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 6.32D+00 2.16D-01. 144 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 6.47D-03 7.89D-03. 120 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 1.91D-06 9.50D-05. 33 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 2.25D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 5.91D-14 3.04D-08. 2 vectors produced by pass 7 Test12= 2.57D-14 1.00D-09 XBig12= 2.39D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 734 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 525.324 1.277 302.032 -11.641 -19.032 263.468 1289.669 38.181 630.030 -90.121 -134.102 731.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11913.300S 2018-01-22T19:47:29.000+01:00 -18.82580 -18.82516 -18.82357 -18.82230 -18.81250 -18.81230 -14.23446 -14.23378 -14.22477 -14.10794 -14.10207 -10.03674 -10.01525 -10.01314 -10.00285 -9.97813 -9.97719 -9.97285 -9.97121 -9.93557 -9.93165 -9.92948 -9.92749 -9.92605 -9.92374 -9.92329 -9.92227 -9.92054 -9.91856 -9.90652 -9.90290 -1.13312 -1.12900 -1.12199 -0.99445 -0.97842 -0.97237 -0.96710 -0.88021 -0.83855 -0.80330 -0.80002 -0.79023 -0.77312 -0.72881 -0.70863 -0.69879 -0.69477 -0.69289 -0.68089 -0.67057 -0.64814 -0.62602 -0.59144 -0.58428 -0.57432 -0.56081 -0.55769 -0.54657 -0.53602 -0.52355 -0.51858 -0.50831 -0.50663 -0.49614 -0.49322 -0.48878 -0.48245 -0.47434 -0.46597 -0.45673 -0.44375 -0.44222 -0.43881 -0.43213 -0.42902 -0.42675 -0.41075 -0.40788 -0.39754 -0.39665 -0.39534 -0.39032 -0.38763 -0.38459 -0.36577 -0.35404 -0.34913 -0.34224 -0.33891 -0.33611 -0.32880 -0.32125 -0.31477 -0.30761 -0.29452 -0.29075 -0.28981 -0.28432 -0.27943 -0.27666 -0.27011 -0.26682 -0.26140 -0.25147 -0.25006 -0.24777 -0.24163 -0.24086 -0.19503 -0.16316 -0.15488 -0.14959 -0.08833 -0.06965 -0.06508 -0.06073 -0.04958 -0.03636 0.00529 0.03337 0.04029 0.05581 0.05826 0.06332 0.07012 0.07619 0.08068 0.08743 0.08902 0.09492 0.10778 0.11502 0.11907 0.12253 0.12408 0.12886 0.13072 0.13571 0.13742 0.14053 0.14261 0.14412 0.14792 0.14868 0.15030 0.16411 0.16693 0.16980 0.17123 0.17465 0.18041 0.18367 0.19406 0.19923 0.20596 0.21140 0.21295 0.22567 0.22671 0.23587 0.23755 0.23969 0.24580 0.25065 0.25588 0.25961 0.26344 0.26921 0.27710 0.28322 0.28926 0.29033 0.29400 0.29824 0.30009 0.31104 0.31202 0.32164 0.32634 0.32946 0.33210 0.33380 0.34031 0.34369 0.34461 0.34845 0.35019 0.35438 0.36010 0.36406 0.36705 0.36898 0.37467 0.37983 0.38543 0.39080 0.39594 0.39804 0.40197 0.40581 0.41130 0.41349 0.42326 0.43364 0.43761 0.44152 0.45631 0.46263 0.46466 0.46981 0.47959 0.48214 0.49627 0.50329 0.51015 0.51240 0.51281 0.51594 0.52374 0.53304 0.53971 0.54447 0.55411 0.56084 0.56710 0.57987 0.58969 0.59646 0.60191 0.61038 0.61257 0.61561 0.61972 0.63001 0.63713 0.64110 0.64578 0.65701 0.66226 0.66941 0.67353 0.67787 0.69046 0.71052 0.71734 0.72809 0.73308 0.74133 0.75388 0.75691 0.77606 0.78620 0.79440 0.81087 0.81192 0.81614 0.84177 0.84502 0.87435 0.87942 0.88796 0.89298 0.90452 0.91077 0.92186 0.93183 0.93962 0.94566 0.95400 0.95791 0.96918 0.97394 0.99370 0.99785 1.01115 1.01713 1.02782 1.03256 1.03861 1.05064 1.05697 1.05827 1.06626 1.08200 1.10115 1.11140 1.11247 1.14558 1.16155 1.18233 1.21011 1.22269 1.24053 1.26197 1.27205 1.27911 1.32033 1.34960 1.36289 1.39113 1.40854 1.43772 1.47423 1.48825 1.50285 1.54705 1.56658 1.57853 1.65315 1.71344 1.74261 1.76882 22.20249 22.28408 22.33013 22.51241 22.53246 22.53498 22.55127 22.55992 22.56537 22.59655 22.60141 22.62233 22.63937 22.64406 22.65322 22.68971 22.70681 22.72413 22.76541 22.77054 31.29312 31.33643 31.34528 31.47477 31.53351 41.43380 41.43850 41.46489 41.51679 41.52987 41.55761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N N 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 -0.184415 -0.171440 -0.257201 -0.174462 -0.197135 -0.200500 -0.262922 -0.398822 0.014028 -0.004563 0.013217 0.217911 0.375714 0.373801 0.300839 0.400064 -0.368702 -0.344930 -0.315492 -0.369340 -0.567348 -0.542389 0.495959 0.455170 0.441566 -0.416774 -0.357605 -0.368688 -0.402743 -0.806111 -0.803675 0.369247 0.263638 0.281337 0.263596 0.243202 0.340984 0.321410 0.234808 0.239722 0.236046 0.238923 0.236512 0.225724 0.232843 0.239522 0.227324 0.232150 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 24 25 26 27 28 29 30 31 O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.184415 -0.171440 -0.257201 -0.174462 -0.197135 -0.200500 -0.262922 -0.029575 0.014028 -0.004563 0.013217 0.217911 0.375714 0.373801 0.300839 0.400064 -0.105064 -0.063593 -0.051896 -0.126137 -0.226363 -0.220980 0.495959 0.455170 0.441566 -0.181966 -0.117883 -0.132642 -0.163820 -0.111031 -0.104679 0.00000 2.65378907e+00 1.00824336e+00 3.16810671e-01 5.25324397e+02 1.27730013e+00 3.02032030e+02 -1.16414056e+01 -1.90322255e+01 2.63467892e+02 -6.3804 -0.0006 -0.0005 -0.0002 1.5920 3.9553 16.5785 21.0543 29.9244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4928 20.9232 29.9169 34.3211 38.6849 40.6635 51.3436 59.5626 66.5743 76.1648 86.1137 87.5603 107.5869 123.1977 143.0591 149.4151 175.7489 178.9166 190.6069 200.9150 250.1304 262.6165 286.7722 307.3899 319.8205 323.2504 341.2357 353.0709 362.9964 375.9094 395.8168 408.4359 409.5734 413.0613 434.5743 481.7466 505.8036 512.7017 517.5140 541.2046 548.4728 571.9752 606.7385 631.3053 634.1151 639.9672 665.9426 671.9046 679.3728 699.0882 704.5749 710.8910 722.5339 733.2821 736.5744 774.1470 781.5765 799.4348 809.3757 819.7058 826.1222 832.3469 846.8574 882.6257 898.6953 915.0432 946.6992 947.8349 951.5691 967.7834 970.9520 980.2870 988.9800 989.1046 1006.7034 1008.7874 1047.0266 1048.3516 1068.9202 1094.3539 1124.5578 1128.8125 1134.9014 1165.9062 1170.8592 1191.8737 1194.3196 1204.1670 1223.9757 1225.6564 1227.6377 1234.4185 1278.0777 1296.4430 1311.5987 1315.3354 1334.0202 1353.4577 1365.8189 1373.7695 1375.6452 1380.5488 1400.1108 1400.8854 1412.3717 1420.2726 1439.5206 1469.9277 1470.3232 1473.5594 1475.1208 1476.1070 1492.8901 1498.1463 1501.3022 1574.4822 1576.3797 1585.3057 1610.9243 1616.2962 1622.0251 2977.8364 2979.5595 3055.6412 3058.1171 3086.4407 3088.4870 3127.4860 3129.8097 3131.2558 3132.2460 3149.6966 3165.7041 3168.3638 3176.8413 3182.8897 3186.5471 3250.0291 8.2025 6.3729 2.4198 1.4498 4.4062 1.0875 3.9116 13.3223 7.2922 4.9766 7.0028 8.0484 9.1117 6.2170 4.7050 9.6262 8.4850 6.1622 6.3593 6.6704 4.3561 6.1036 4.7989 11.0763 8.8584 4.9108 3.4794 4.0495 7.0653 4.9071 7.2508 2.9713 6.5973 3.0239 5.2082 3.7489 4.4383 3.4872 7.4940 5.0440 4.4108 5.2651 6.8847 7.0093 6.8146 7.6502 8.6035 10.6379 7.4187 5.9407 3.9806 3.2714 3.1342 5.9583 11.3464 2.6811 2.0846 4.9283 4.1439 1.5008 1.5473 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