Gaussian 09 GINC-KIMIK2029 CBGUSER 000166364 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7444.inp" -scrdir="/scratch/" chk=000166364.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166364 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 16 16 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 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 8 13 4 5 8 17 6 18 19 7 20 21 9 22 23 9 14 10 24 13 25 26 12 13 27 28 15 16 29 30 31 32 33 34 35 36 37 38 1.2299 1.2295 1.5287 1.5355 1.5041 1.0979 1.5309 1.0981 1.0963 1.5104 1.0976 1.0979 1.4988 1.0962 1.0966 1.3439 1.5005 1.5147 1.0868 1.517 1.0955 1.0948 1.536 1.5236 1.0965 1.0966 1.5308 1.5301 1.0967 1.0951 1.0947 1.0948 1.0954 1.0949 1.0951 1.0961 1.0938 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 9 1 1 3 6 6 7 8 8 8 13 13 25 12 12 12 13 13 27 11 11 11 15 15 16 2 2 10 7 7 7 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 9 14 14 3 10 10 7 24 24 13 25 26 25 26 26 13 27 28 27 28 28 15 16 29 16 29 29 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.4612 110.6532 109.3521 111.0629 107.2024 106.931 112.2965 108.7037 111.0842 108.887 109.144 106.5371 114.229 109.696 108.8163 109.5228 107.6082 106.6765 113.4948 108.7804 109.94 109.2283 108.456 106.7199 122.1148 116.06 121.8249 120.7878 123.092 116.0847 123.7962 116.4004 119.8026 116.7212 108.4273 107.3095 106.529 108.7671 108.9023 113.9566 110.8504 109.2188 107.4596 108.7943 106.2562 111.3964 110.0277 108.163 109.6742 108.8935 108.6231 122.4247 122.1877 115.3874 112.1898 110.2926 110.241 107.7299 107.7176 108.5481 110.394 112.1572 110.6697 107.6115 107.7004 108.1447 109.7672 112.8104 111.2883 106.6833 107.3512 108.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 14 14 5 5 5 9 9 9 1 1 1 3 3 3 8 8 25 25 26 26 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 16 16 16 29 29 29 11 11 11 15 15 15 29 29 29 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 10 1 10 1 10 9 22 23 9 22 23 9 22 23 9 14 9 14 9 14 7 24 7 24 7 24 6 24 6 24 30 31 32 30 31 32 13 25 26 13 25 26 2 11 2 11 2 11 15 16 29 15 16 29 15 16 29 2 10 2 10 2 10 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 55.4134 -65.1303 177.9593 -68.7028 170.7535 53.8431 173.7652 53.2215 -63.6889 -40.7845 -164.1742 79.4673 83.1003 -40.2895 -156.648 -160.4176 76.1926 -40.1659 94.1444 -87.9552 -30.1996 147.7008 -146.8484 31.0521 -41.2227 -163.0337 80.4397 79.215 -42.596 -159.1226 -164.859 73.33 -43.1966 12.9228 -167.2536 136.406 -43.7704 -108.0014 71.8222 12.981 -166.7041 134.542 -45.143 -109.506 70.809 1.4692 -178.856 -178.3444 1.3305 -178.9232 60.9793 -58.8766 0.9009 -119.1965 120.9475 -31.3997 -151.6288 90.8874 150.7532 30.5241 -86.9597 -1.5913 178.5523 119.6433 -60.213 -123.1159 57.0278 58.1146 -63.7351 177.7553 179.4839 57.6343 -60.8753 -63.7722 174.3782 55.8686 62.9192 -117.2241 -60.3137 119.5431 -174.9601 4.8966 175.8735 -64.1312 56.7334 -62.0722 57.9231 178.7877 56.6668 176.6621 -62.4732 -168.3624 72.816 -49.6679 68.7697 -50.0519 -172.5357 -50.1362 -168.9578 68.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8841 LenP2D= 28616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.79D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00343 0.00393 0.00433 0.00472 0.00539 0.00641 0.00717 0.00749 0.00846 0.01149 0.01279 0.01648 0.02790 0.02925 0.03038 0.03592 0.03792 0.04039 0.04318 0.04467 0.04577 0.04855 0.04987 0.05107 0.05312 0.05353 0.05471 0.05537 0.05595 0.05700 0.05763 0.05969 0.06002 0.06261 0.07084 0.07243 0.08005 0.08396 0.09378 0.09515 0.09694 0.09973 0.10025 0.11929 0.12842 0.13658 0.15098 0.15853 0.15858 0.15986 0.15999 0.16002 0.16010 0.16038 0.16060 0.16128 0.16255 0.17423 0.17639 0.18665 0.19832 0.21388 0.23130 0.23835 0.24537 0.24921 0.25045 0.25616 0.26481 0.27812 0.28241 0.28736 0.29448 0.29552 0.29917 0.30712 0.30804 0.31114 0.31917 0.32372 0.32674 0.33512 0.33753 0.33905 0.33940 0.33959 0.34060 0.34071 0.34076 0.34109 0.34133 0.34166 0.34189 0.34215 0.34229 0.34239 0.34262 0.34267 0.34373 0.34421 0.34542 0.35120 0.35329 0.35769 0.54364 0.88386 0.90837 RFO step: Lambda=-1.44715671D-07. 1 2 3 0.00223045 0.00000244 0.00000000 0.00000155 0.00000022 0.00000022 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 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 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 2.37904 2.38345 2.95431 2.92253 2.89588 2.10290 2.91832 2.09243 2.09046 2.88061 2.09445 2.09894 2.86458 2.09478 2.09544 2.57048 2.86494 2.92037 2.07800 2.91921 2.09306 2.08696 2.97430 2.87827 2.08967 2.09211 2.92542 2.92145 2.09820 2.08622 2.09456 2.09573 2.08950 2.08893 2.09290 2.08944 2.08704 2.08881 1.93687 1.93791 1.86777 1.96839 1.90850 1.83891 1.95391 1.86820 1.93542 1.91614 1.91291 1.87511 1.99792 1.90520 1.90311 1.89385 1.90411 1.85426 1.96123 1.90385 1.90712 1.91658 1.92472 1.84673 2.13109 2.01436 2.13771 2.15007 2.08406 2.04821 2.16657 2.03940 2.07687 1.98688 1.92896 1.88359 1.86831 1.91316 1.88042 1.98658 1.88253 1.89446 1.87616 1.92110 1.90115 1.97184 1.94924 1.82569 1.94187 1.88374 1.88450 2.09953 2.11956 2.06386 1.95060 1.93376 1.94312 1.88594 1.88503 1.86196 1.91850 1.94829 1.94709 1.87859 1.87557 1.89304 1.92242 1.94256 1.94595 1.88362 1.88901 1.87809 0.99049 -1.10999 3.13290 -1.21347 2.96923 0.92894 3.07153 0.97105 -1.06925 -0.69741 -2.82374 1.44068 1.48955 -0.63678 -2.65554 -2.75384 1.40302 -0.61575 2.01776 -1.16819 -0.16864 2.92860 -2.24928 0.84797 -0.77459 -2.90422 1.36773 1.29773 -0.83190 -2.84313 -2.92973 1.22382 -0.78741 0.21891 -2.91533 2.35144 -0.78281 -1.91863 1.23031 0.29075 -2.87946 2.41314 -0.75707 -1.84162 1.27136 -0.00447 -3.11687 3.12925 0.01685 -3.08230 1.09653 -0.97262 0.06667 -2.03768 2.17635 -1.16124 3.01874 0.96658 2.02296 -0.08025 -2.13241 -0.79292 2.37162 1.34399 -1.77465 -2.90430 0.26024 1.14435 -1.06055 -3.09449 -3.05875 1.01954 -1.01441 -1.00142 3.07687 1.04292 1.53981 -1.62501 -0.54390 2.57447 -2.61224 0.50612 3.01360 -1.18630 0.93485 -1.06076 1.02253 -3.13951 1.00377 3.08706 -1.07498 -3.04173 1.15296 -0.94428 1.02027 -1.06822 3.11772 -1.04380 -3.13230 1.05365 0.00007 0.00005 0.00000 -0.00001 -0.00010 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00022 -0.00003 -0.00005 -0.00006 -0.00007 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00011 0.00002 -0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00008 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00006 -0.00017 -0.00012 0.00011 0.00008 0.00016 -0.00002 -0.00010 -0.00008 -0.00002 0.00016 0.00006 0.00006 0.00005 0.00003 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0.00079 0.00052 0.00095 0.00068 0.00099 0.00072 0.00017 0.00035 0.00022 0.00012 0.00030 0.00017 0.00019 0.00038 0.00024 -0.00050 -0.00023 -0.00055 -0.00028 -0.00050 -0.00022 0.00032 0.00029 0.00029 0.00007 0.00005 0.00005 0.00016 0.00013 0.00013 -0.00086 -0.00088 -0.00088 -0.00061 -0.00063 -0.00063 -0.00066 -0.00067 -0.00067 0.00004 0.00009 0.00015 -0.00006 -0.00033 0.00003 -0.00013 -0.00003 0.00005 0.00003 0.00000 0.00008 0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00014 0.00001 -0.00015 -0.00006 0.00006 -0.00019 0.00013 0.00006 0.00006 -0.00011 -0.00001 -0.00001 0.00006 0.00000 0.00001 0.00008 0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00009 -0.00034 -0.00016 -0.00007 0.00019 0.00030 -0.00010 -0.00001 -0.00022 0.00024 -0.00005 0.00016 0.00011 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00002 0.00003 0.00006 -0.00008 -0.00010 0.00006 0.00004 -0.00026 0.00007 -0.00008 0.00006 0.00018 0.00006 0.00002 -0.00016 -0.00015 0.00004 0.00023 0.00001 -0.00013 0.00009 -0.00008 -0.00001 0.00005 0.00008 -0.00003 -0.00003 0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00003 -0.00030 -0.00005 0.00016 0.00004 0.00015 -0.00008 -0.00014 0.00005 0.00002 0.00005 0.00010 -0.00013 -0.00036 -0.00042 0.00015 -0.00008 -0.00014 0.00005 -0.00018 -0.00024 0.00073 0.00069 0.00076 0.00030 0.00026 0.00033 0.00076 0.00072 0.00078 -0.00117 -0.00096 -0.00097 -0.00076 -0.00135 -0.00115 -0.00070 -0.00068 -0.00074 -0.00062 -0.00060 -0.00066 -0.00031 -0.00029 -0.00035 -0.00054 -0.00051 -0.00049 -0.00046 -0.00056 -0.00053 0.00100 0.00074 0.00099 0.00073 0.00102 0.00076 -0.00034 -0.00008 -0.00037 -0.00011 0.00068 0.00072 0.00070 0.00070 0.00075 0.00073 0.00133 0.00139 0.00133 0.00113 0.00119 0.00113 -0.00050 -0.00061 -0.00054 -0.00065 -0.00035 -0.00046 0.00148 0.00153 0.00143 0.00144 0.00148 0.00139 0.00128 0.00132 0.00123 0.00156 0.00168 0.00173 0.00184 0.00156 0.00167 -0.00032 -0.00030 -0.00036 -0.00031 -0.00029 -0.00035 -0.00019 -0.00016 -0.00022 0.00071 0.00083 0.00076 0.00082 0.00094 0.00087 0.00071 0.00083 0.00076 0.00004 0.00016 0.00037 -0.00009 -0.00038 -0.00003 -0.00020 0.00000 0.00001 0.00003 0.00001 0.00007 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00011 0.00000 -0.00026 -0.00005 0.00005 -0.00015 0.00008 0.00004 0.00008 -0.00003 -0.00003 -0.00004 0.00005 0.00000 0.00000 0.00007 0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00002 -0.00051 -0.00028 0.00005 0.00027 0.00046 -0.00012 -0.00011 -0.00031 0.00022 0.00011 0.00022 0.00018 0.00004 -0.00001 -0.00002 -0.00014 -0.00007 -0.00010 0.00006 0.00001 0.00004 -0.00003 0.00002 0.00009 -0.00006 -0.00003 0.00005 -0.00007 0.00004 -0.00014 0.00012 0.00002 -0.00043 0.00023 -0.00010 0.00015 0.00011 0.00007 -0.00021 0.00000 -0.00005 0.00002 0.00028 -0.00005 -0.00025 -0.00002 0.00011 0.00000 0.00005 0.00015 -0.00001 -0.00014 0.00016 -0.00004 -0.00002 0.00004 -0.00004 0.00003 0.00003 0.00006 -0.00023 -0.00005 0.00009 0.00004 0.00011 0.00001 -0.00020 0.00003 0.00002 0.00000 0.00014 -0.00008 -0.00021 -0.00024 0.00023 0.00010 0.00007 0.00010 -0.00003 -0.00007 0.00098 0.00085 0.00092 0.00036 0.00023 0.00030 0.00113 0.00101 0.00108 -0.00115 -0.00072 -0.00082 -0.00038 -0.00147 -0.00103 -0.00104 -0.00107 -0.00114 -0.00111 -0.00114 -0.00120 -0.00064 -0.00067 -0.00074 -0.00076 -0.00074 -0.00060 -0.00058 -0.00077 -0.00075 0.00135 0.00121 0.00139 0.00125 0.00142 0.00128 -0.00040 -0.00025 -0.00041 -0.00027 0.00087 0.00096 0.00090 0.00089 0.00098 0.00092 0.00115 0.00108 0.00093 0.00073 0.00066 0.00051 0.00029 -0.00009 0.00041 0.00003 0.00064 0.00026 0.00165 0.00188 0.00165 0.00156 0.00178 0.00156 0.00147 0.00170 0.00147 0.00106 0.00145 0.00117 0.00156 0.00106 0.00145 -0.00001 -0.00001 -0.00007 -0.00024 -0.00024 -0.00030 -0.00003 -0.00003 -0.00009 -0.00015 -0.00005 -0.00012 0.00021 0.00031 0.00023 0.00006 0.00015 0.00008 2.37907 2.38362 2.95467 2.92244 2.89551 2.10287 2.91812 2.09243 2.09048 2.88063 2.09446 2.09901 2.86461 2.09480 2.09546 2.57046 2.86492 2.92048 2.07799 2.91896 2.09301 2.08701 2.97415 2.87835 2.08970 2.09219 2.92539 2.92142 2.09816 2.08627 2.09456 2.09574 2.08957 2.08895 2.09289 2.08951 2.08698 2.08879 1.93690 1.93740 1.86749 1.96843 1.90877 1.83937 1.95379 1.86809 1.93512 1.91636 1.91302 1.87533 1.99810 1.90524 1.90310 1.89383 1.90397 1.85419 1.96113 1.90391 1.90713 1.91662 1.92469 1.84675 2.13118 2.01430 2.13768 2.15012 2.08399 2.04825 2.16643 2.03951 2.07689 1.98645 1.92919 1.88349 1.86847 1.91327 1.88049 1.98637 1.88253 1.89442 1.87618 1.92138 1.90110 1.97159 1.94922 1.82580 1.94186 1.88379 1.88464 2.09952 2.11942 2.06402 1.95056 1.93374 1.94315 1.88591 1.88506 1.86199 1.91856 1.94806 1.94704 1.87868 1.87561 1.89315 1.92243 1.94236 1.94598 1.88364 1.88901 1.87823 0.99042 -1.11020 3.13266 -1.21324 2.96933 0.92901 3.07163 0.97101 -1.06931 -0.69643 -2.82289 1.44160 1.48991 -0.63655 -2.65525 -2.75270 1.40403 -0.61467 2.01661 -1.16890 -0.16946 2.92822 -2.25074 0.84693 -0.77563 -2.90529 1.36659 1.29662 -0.83304 -2.84434 -2.93037 1.22315 -0.78815 0.21816 -2.91607 2.35083 -0.78339 -1.91940 1.22956 0.29210 -2.87825 2.41453 -0.75582 -1.84019 1.27264 -0.00487 -3.11712 3.12884 0.01658 -3.08143 1.09749 -0.97172 0.06756 -2.03671 2.17727 -1.16009 3.01982 0.96750 2.02368 -0.07959 -2.13191 -0.79263 2.37153 1.34440 -1.77462 -2.90366 0.26050 1.14600 -1.05867 -3.09284 -3.05719 1.02132 -1.01285 -0.99994 3.07857 1.04440 1.54088 -1.62355 -0.54272 2.57603 -2.61118 0.50758 3.01359 -1.18630 0.93478 -1.06100 1.02229 -3.13981 1.00374 3.08703 -1.07507 -3.04188 1.15291 -0.94440 1.02048 -1.06792 3.11796 -1.04375 -3.13215 1.05373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000017 0.009801 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.421215e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 8 13 4 5 8 17 6 18 19 7 20 21 9 22 23 9 14 10 24 13 25 26 12 13 27 28 15 16 29 30 31 32 33 34 35 36 37 38 1.2589 1.2613 1.5634 1.5465 1.5324 1.1128 1.5443 1.1073 1.1062 1.5244 1.1083 1.1107 1.5159 1.1085 1.1089 1.3602 1.5161 1.5454 1.0996 1.5448 1.1076 1.1044 1.5739 1.5231 1.1058 1.1071 1.5481 1.546 1.1103 1.104 1.1084 1.109 1.1057 1.1054 1.1075 1.1057 1.1044 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 8 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 9 1 1 3 6 6 7 8 8 8 13 13 25 12 12 12 13 13 27 11 11 11 15 15 16 2 2 10 7 7 7 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 9 14 14 3 10 10 7 24 24 13 25 26 25 26 26 13 27 28 27 28 28 15 16 29 16 29 29 10 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.9747 111.0342 107.0152 112.7803 109.3488 105.3617 111.9507 107.0402 110.8917 109.7867 109.6017 107.4359 114.4724 109.1598 109.0401 108.5098 109.0975 106.2415 112.3704 109.0824 109.2698 109.8117 110.2783 105.8096 122.1027 115.4141 122.4818 123.19 119.408 117.354 124.1356 116.8488 118.9958 113.8401 110.5213 107.9217 107.0465 109.6159 107.7401 113.8227 107.8611 108.5446 107.496 110.0711 108.9277 112.9782 111.6833 104.6046 111.2607 107.9303 107.9736 120.2941 121.4418 118.2507 111.761 110.7962 111.3324 108.0566 108.0043 106.6824 109.922 111.6287 111.5603 107.6351 107.4622 108.4632 110.1466 111.3005 111.4945 107.9237 108.2323 107.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 8 8 8 17 17 17 4 4 4 8 8 8 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 14 14 5 5 5 9 9 9 1 1 1 3 3 3 8 8 25 25 26 26 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 16 16 16 29 29 29 11 11 11 15 15 15 29 29 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 10 1 10 1 10 9 22 23 9 22 23 9 22 23 9 14 9 14 9 14 7 24 7 24 7 24 6 24 6 24 30 31 32 30 31 32 13 25 26 13 25 26 2 11 2 11 2 11 15 16 29 15 16 29 15 16 29 2 10 2 10 2 10 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 56.7511 -63.5977 179.5019 -69.5266 170.1245 53.2242 175.9857 55.6369 -61.2635 -39.9586 -161.7884 82.5449 85.3451 -36.4847 -152.1513 -157.7833 80.3869 -35.2797 115.609 -66.9321 -9.6625 167.7965 -128.8741 48.5849 -44.3807 -166.3997 78.3652 74.3545 -47.6645 -162.8996 -167.8611 70.12 -45.1152 12.5428 -167.036 134.7274 -44.8514 -109.9296 70.4916 16.6589 -164.9807 138.2628 -43.3768 -105.517 72.8434 -0.2561 -178.5836 179.2929 0.9654 -176.6028 62.8264 -55.7271 3.8201 -116.7507 124.6959 -66.534 172.9611 55.3808 115.907 -4.5979 -122.1783 -45.4311 135.8839 77.005 -101.68 -166.4043 14.9107 65.5663 -60.765 -177.3015 -175.2534 58.4153 -58.1212 -57.3771 176.2917 59.7551 88.2249 -93.106 -31.1629 147.5063 -149.6705 28.9987 172.6665 -67.9699 53.5627 -60.7771 58.5865 -179.8809 57.5119 176.8754 -61.592 -174.2782 66.0598 -54.1031 58.4573 -61.2047 178.6324 -59.8056 -179.4676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769908 0.000000 2.380868 4.271149 0.000000 3.244159 4.634531 1.528667 0.000000 2.786419 5.302501 1.535485 2.532215 0.000000 3.285305 4.770220 2.540888 1.530868 2.980947 0.000000 3.101980 5.669040 2.557854 2.884951 1.510416 2.508650 0.000000 1.229887 2.874821 1.504062 2.494181 2.505977 3.083569 3.266567 0.000000 3.295116 5.430518 2.881051 2.533638 2.499154 1.498779 1.343933 3.462322 0.000000 2.416810 2.411036 2.561202 3.331336 3.822021 4.187457 4.748094 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7.451242 1.784692 0.000000 3.953981 4.614679 5.671635 6.546488 6.550384 6.974638 7.291577 4.209668 7.457177 3.472228 2.826655 2.209796 3.499265 8.192218 1.107516 3.526069 5.788247 7.515085 6.266843 6.122171 7.406155 7.910222 6.312186 8.206368 4.320856 2.650779 3.814265 2.586979 2.533227 8.888746 7.727545 8.885906 1.784417 1.795540 0.000000 4.976080 4.337064 6.959248 7.248856 7.685824 6.873293 7.681897 5.536255 7.322703 5.182648 3.539705 2.188613 4.144517 8.486424 2.789780 1.105686 7.596329 8.356111 6.998991 7.491263 8.761225 7.574834 5.843978 7.617054 6.139839 5.160237 3.770284 4.356371 2.498082 8.742995 8.096547 9.480163 2.586388 3.136961 3.811471 0.000000 3.642824 2.771072 5.377786 5.528850 6.136109 5.090216 6.065889 4.073618 5.607742 3.899397 2.893224 2.202311 2.841751 7.000028 2.828893 1.104412 6.109748 6.633015 5.329205 6.102466 7.206131 5.792274 4.057260 5.944134 4.833167 4.191752 3.226058 3.896070 3.096872 7.256432 6.762102 7.989149 3.191799 2.639538 3.847126 1.787141 0.000000 5.224776 3.307765 6.680440 6.621040 7.650126 6.260565 7.635589 5.409898 7.036087 4.797881 2.801164 2.205466 3.399378 8.672882 3.523873 1.105350 7.287037 7.700079 6.161660 7.702325 8.671581 6.774727 5.184793 7.349119 5.541486 5.037627 2.550962 3.800653 2.521850 8.899062 8.504948 9.649159 3.814483 3.840997 4.386067 1.791397 1.783263 0.000000 0.9610841 0.2750788 0.2627571 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9046 LenP2D= 29431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.85D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.692961689343 -695.848869288132 -0.155907598790 -695.983735958463 -0.134866670331 -695.132907767321 0.850828191142 -696.092733343832 -0.959825576511 -696.160054090211 -0.067320746379 -696.166470124365 -0.006416034154 -696.166595492253 -0.000125367888 -696.166610475181 -0.000014982929 -696.166615773294 -0.000005298113 -696.166813304860 -0.000197531566 -696.166813516463 -0.000000211603 -696.166813541757 -0.000000025294 -696.166813773051 -0.000000231295 -696.166813787369 -0.000000014318 -696.166813788029 -0.000000000660 -696.166813788120 -0.000000000091 -696.166813788144 -0.000000000024 -696.166813788 18 6.935388255257e+02 -3.870406911552e+03 1.356316791162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60985563e-01 5.40643953e-01 -1.85415588e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 0.001003299 -0.024280941 0.032215204 -0.003156224 0.002973016 0.038181849 -0.004525813 -0.008549379 -0.011592995 -0.004691477 0.008181034 0.000199286 -0.004821019 0.004113868 0.002053204 0.002060008 0.000476329 0.002495922 -0.000802375 -0.006584669 -0.000106309 0.002367220 0.008330795 -0.014042458 -0.002344589 0.007978533 0.000074401 -0.004405690 0.005787233 0.003854188 -0.005790697 0.005016836 -0.010865756 -0.006164688 -0.003908650 0.012469091 0.008222256 -0.002187481 -0.022304276 0.000333367 0.001474309 0.001857215 0.003074869 -0.001018605 -0.006277321 0.011575204 -0.002446532 0.004517584 0.002606553 0.003933173 -0.008087951 -0.003727457 0.000481911 -0.004885469 0.005904643 0.005156433 -0.001925256 0.002072616 -0.006079595 0.000332493 -0.003791810 -0.000950374 -0.008202698 -0.002683823 0.007326145 0.001987893 0.006323286 0.002020479 0.006208891 -0.004728166 -0.000133827 0.006596750 0.000983222 0.003700019 -0.010870400 0.004121234 -0.003245872 -0.008707747 0.004380816 0.005508579 0.004911135 -0.000663964 0.000618505 -0.007888083 0.004955251 0.003580937 -0.004312931 -0.002964828 0.001852975 0.004641159 0.002754688 -0.008416312 0.000057187 -0.005364678 -0.004983907 -0.006375979 0.004304105 -0.004505640 0.001008602 -0.005255662 -0.001592053 0.004427722 -0.001515487 -0.001849472 -0.008347476 0.006996332 -0.003815569 0.001426819 -0.006099117 0.000674355 0.001435230 -0.000541407 0.005363413 0.003841281 0.038181849 0.007596798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.187955711895 -696.187971280602 -0.000015568708 -696.187970637002 0.000000643601 -696.187971416465 -0.000000779464 -696.187971459596 -0.000000043131 -696.187971462183 -0.000000002586 -696.187971462287 -0.000000000104 -696.187971462308 -0.000000000021 -696.187971462354 -0.000000000046 -696.187971462 9 6.925418300517e+02 -3.900095749609e+03 1.371770773107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763048 -18.761464 -10.000459 -9.995653 -9.919808 -9.915665 -9.915165 -9.908244 -9.898177 -9.892365 -9.892206 -9.881880 -9.878043 -9.876909 -9.876878 -9.875880 -0.962335 -0.954866 -0.757674 -0.738374 -0.709401 -0.685679 -0.669329 -0.642199 -0.609723 -0.604342 -0.572890 -0.537659 -0.523228 -0.485246 -0.469556 -0.448279 -0.429667 -0.425619 -0.414590 -0.409689 -0.402034 -0.385739 -0.384131 -0.376239 -0.369544 -0.365127 -0.353246 -0.349795 -0.347668 -0.335412 -0.324634 -0.324347 -0.319327 -0.318291 -0.310961 -0.310070 -0.297816 -0.289712 -0.285828 -0.284794 -0.272569 -0.261564 -0.209757 -0.202312 -0.186246 -0.078944 -0.070863 0.007319 0.070467 0.079765 0.101298 0.104446 0.105458 0.111721 0.114276 0.119610 0.127595 0.131151 0.136330 0.141166 0.142736 0.148920 0.151212 0.154439 0.157777 0.159912 0.167189 0.173631 0.182519 0.183347 0.192648 0.193328 0.198590 0.201984 0.204830 0.208100 0.210655 0.219337 0.228984 0.230578 0.240088 0.242729 0.251430 0.261738 0.269270 0.276093 0.286174 0.300007 0.305511 0.311669 0.316019 0.329978 0.336314 0.341483 0.344045 0.350759 0.355504 0.372696 0.376600 0.377862 0.386871 0.394205 0.401587 0.408183 0.417669 0.423686 0.438047 0.446079 0.452273 0.460677 0.468705 0.479018 0.487491 0.498633 0.505236 0.517714 0.519838 0.530225 0.536254 0.539836 0.548935 0.571581 0.600398 0.629248 0.650506 0.673223 0.696269 0.716834 0.737843 0.771653 0.784352 0.811306 0.841168 0.854269 0.876252 0.890763 0.915051 0.926516 0.930517 0.949849 0.959236 0.982566 0.989508 1.001395 1.009074 1.033397 1.041965 1.048761 1.054655 1.083355 1.099301 1.100901 1.118821 1.132025 1.140619 1.145493 1.148408 1.157761 1.188600 1.221772 1.249851 1.271568 1.288082 1.302889 1.304649 1.309497 1.338127 1.423478 1.425925 1.496327 1.687099 1.775925 22.385111 22.432158 22.488542 22.541393 22.601002 22.621613 22.631598 22.640205 22.644792 22.654940 22.667902 22.674042 22.701229 22.756467 41.529945 41.577673 29.116416 29.116470 15.957033 15.956333 15.953676 15.956950 15.960749 15.955794 15.958114 15.957065 15.956813 15.957198 15.956704 15.955755 15.956480 15.956945 2.591210 2.683135 1.399743 1.403484 1.500960 1.472872 1.443117 1.447407 1.344449 1.423660 1.499491 1.435432 1.431940 1.505397 1.416987 1.178025 1.099758 1.194494 1.197897 1.412281 1.168820 1.159400 1.041390 1.197822 1.178538 1.461792 1.573872 1.516154 1.290377 1.296096 1.232444 1.328966 1.236746 1.221906 1.557559 1.322764 1.269489 1.236277 1.215075 1.501602 1.418191 1.386383 2.295001 2.240787 1.213236 2.054579 2.000953 1.392750 1.192399 1.064028 1.157476 1.122437 1.063897 1.106898 1.146315 1.040870 1.228661 1.158799 1.329560 1.266405 1.327358 1.205849 1.117267 1.133659 1.036094 1.205117 1.325203 1.137371 1.121133 1.317149 1.190479 1.300537 1.055312 1.130782 1.136573 1.356097 1.238365 1.515047 1.187271 1.255318 1.327510 1.455200 1.443829 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2017-09-10T09:38:11.000+02:00 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 O O 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 -0.137590 -0.150898 -0.217447 -0.458422 -0.541110 -0.429085 0.473165 0.189164 -0.403394 -0.676621 -0.534497 -0.044443 0.218190 -0.837063 -0.715862 -0.703989 0.223060 0.226301 0.206151 0.220340 0.218727 0.209611 0.237220 0.216398 0.262996 0.271341 0.239422 0.216033 0.217732 0.228563 0.230418 0.212595 0.223809 0.232773 0.204827 0.203286 0.253225 0.215074 0.00000 -9.91567 -9.91516 -9.90824 -9.89818 -9.89236 -9.89221 -9.88188 -9.87804 -9.87691 -9.87688 -9.87588 -0.96234 -0.95487 -0.75767 -0.73837 -0.70940 -0.68568 -0.66933 -0.64220 -0.60972 -0.60434 -0.57289 -0.53766 -0.52323 -0.48525 -0.46956 -0.44828 -0.42967 -0.42562 -0.41459 -0.40969 -0.40203 -0.38574 -0.38413 -0.37624 -0.36954 -0.36513 -0.35325 -0.34979 -0.34767 -0.33541 -0.32463 -0.32435 -0.31933 -0.31829 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85912 0.97776 0.86146 1.34229 1.03761 0.98653 0.43327 0.25279 0.30581 1.13254 0.85913 0.97614 0.86694 1.30467 0.99762 1.06514 0.40112 0.32410 0.27531 1.17432 0.81402 0.72254 0.62984 0.85246 0.87513 0.89870 0.05781 0.02814 0.16652 1.17431 0.81422 0.72321 0.65054 0.92442 0.85559 0.86955 0.20686 0.13124 0.08839 1.17425 0.81415 0.72076 0.68216 0.88469 0.90565 0.88722 0.15437 0.17452 0.13020 1.17425 0.81422 0.72265 0.65022 0.92464 0.89436 0.86085 0.16197 0.14574 0.08418 1.17445 0.81411 0.75392 0.36582 0.80643 0.87256 0.87484 0.07973 -0.04010 -0.14596 1.17473 0.81373 0.79573 0.37711 0.92882 0.79011 0.69925 0.03081 0.06399 0.12018 1.17442 0.81411 0.74406 0.55207 0.81322 0.86855 0.91085 0.21695 0.13085 0.15760 1.17424 0.81407 0.72577 0.70382 0.89676 0.91004 0.89420 0.14374 0.18595 0.18187 1.17429 0.81413 0.72649 0.67001 0.85409 0.90423 0.91542 0.09708 0.16809 0.20939 1.17439 0.81419 0.72751 0.55457 0.89601 0.83334 0.85626 0.14259 0.02680 0.01635 1.17473 0.81381 0.79720 0.36956 0.92402 0.69993 0.79453 0.00234 0.13455 0.04202 1.17422 0.81431 0.72388 0.73979 0.90468 0.89959 0.92024 0.20729 0.20288 0.24011 1.17424 0.81432 0.72236 0.70675 0.93562 0.87161 0.90180 0.23592 0.15089 0.19933 1.17425 0.81434 0.72482 0.69349 0.92882 0.92022 0.85774 0.23561 0.21433 0.12757 0.51203 0.26197 0.51359 0.27078 0.51450 0.26925 0.50843 0.26554 0.51123 0.27742 0.51244 0.28423 0.50690 0.22979 0.51646 0.27607 0.50576 0.24307 0.50679 0.24274 0.50886 0.25511 0.51256 0.27146 0.51706 0.27634 0.51095 0.26400 0.50742 0.26390 0.50878 0.28004 0.51064 0.27494 0.50665 0.22791 0.51166 0.29362 0.51076 0.28142 0.50955 0.24839 0.51088 0.27508 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 O O 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 -0.189197 -0.202702 -0.219493 -0.438334 -0.527964 -0.433072 0.444217 0.205538 -0.382669 -0.630440 -0.533229 -0.042005 0.247326 -0.826984 -0.712838 -0.691191 0.225998 0.215624 0.216253 0.226030 0.211347 0.203338 0.263306 0.207472 0.251166 0.250470 0.236036 0.215979 0.206596 0.225058 0.228675 0.211185 0.214424 0.265441 0.194721 0.207817 0.242061 0.214039 0.00000 4.03424344e-01 2.87714792e-01 -1.29132645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0254 0.7313 -3.2822 3.5156 -88.3506 -102.4672 -92.6715 0.1710 -1.7876 -3.0937 6.1458 -7.9708 1.8249 0.1710 -1.7876 -3.0937 11.6117 -6.8170 33.8143 -14.0239 -6.3540 7.0367 -12.1880 -0.3240 10.3952 -5.3796 -4515.9104 -969.6869 -743.5200 -74.6348 66.7838 -124.5807 11.9005 31.4191 19.5917 -906.0023 -862.6317 -286.0028 -4.3406 17.4625 -42.9845 0 -696.1879715 5.743E-9 2.552E-5 4.5692781,-5.9260603,1.3567822,0.1271477,-1.3290275,-2.3000906 C01 [X(C14H22O2)] 0.4034243 0.2877148 -1.2913264 @ 0.000015397 -0.000041932 0.000053533 -0.000017770 0.000001271 0.000054103 0.000079178 -0.000064337 0.000006813 -0.000054442 0.000040357 0.000036251 0.000018810 0.000002191 0.000020613 0.000039827 -0.000011229 -0.000032312 0.000011676 0.000020449 0.000014286 -0.000119330 0.000054196 -0.000025470 -0.000012165 -0.000021879 0.000013062 0.000036106 0.000041904 -0.000018587 -0.000001490 -0.000047786 -0.000027745 -0.000018877 0.000004939 -0.000014526 -0.000052662 0.000000654 -0.000031777 0.000005205 0.000000077 -0.000020618 -0.000008738 0.000014993 -0.000003999 -0.000018370 0.000029635 0.000005208 -0.000013326 0.000041452 -0.000010624 0.000011073 -0.000006737 -0.000001627 0.000036134 0.000001287 0.000003792 0.000001390 0.000008068 0.000005745 -0.000022173 0.000004177 -0.000012451 0.000001491 0.000010298 0.000018767 0.000015207 -0.000013302 0.000000667 -0.000009399 0.000004765 0.000005856 0.000016200 0.000004492 0.000015371 -0.000002174 -0.000022698 -0.000010057 0.000027674 -0.000004081 0.000019983 0.000019280 -0.000011728 -0.000013419 -0.000000007 -0.000002209 -0.000006290 -0.000005322 0.000010742 0.000021309 -0.000000472 0.000005157 0.000004269 -0.000001782 0.000004063 -0.000005366 0.000023428 -0.000023070 -0.000004224 -0.000017685 0.000027822 -0.000012146 -0.000003534 -0.000000329 -0.000010325 0.000017302 -0.000032032 -0.000003906 0.000001409 -0.000011145 -0.000024339 0.000002932 -0.000018492 -0.000009821 200.14859999999993 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000166364 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8327.inp" -scrdir="/scratch/" chk=000166364-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 000166364 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 16 16 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 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 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 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 (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| 0.000536 0.000098 0.090067 0.028016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.134412e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.5951698851 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.487843 0.000000 2.458752 3.810134 0.000000 3.508799 3.436960 1.563353 0.000000 2.852367 5.035805 1.546536 2.562569 0.000000 3.667318 3.402761 2.575641 1.544307 3.021199 0.000000 3.353948 5.196732 2.582364 2.906123 1.524351 2.542094 0.000000 1.258933 2.982469 1.532435 2.551904 2.564259 3.147051 3.359087 0.000000 3.684558 4.548392 2.912482 2.542570 2.525421 1.515870 1.360238 3.561599 0.000000 2.425651 2.437793 2.629245 3.210008 3.976976 3.992772 4.817238 1.545395 4.808529 0.000000 4.152499 2.432048 5.120472 5.304808 6.394101 5.626466 6.912296 3.856872 6.593080 2.633175 0.000000 4.200626 3.327041 5.830584 6.216475 6.856122 6.301320 7.244368 4.373248 7.004957 3.534038 1.573933 0.000000 3.120537 1.261271 3.713342 3.794087 5.021342 4.134894 5.498066 2.589289 5.141928 1.544781 1.523116 2.594939 0.000000 4.279134 6.549295 3.942207 4.412126 2.570146 3.945853 1.516060 4.587243 2.522622 6.113694 8.151427 8.285138 6.814495 0.000000 3.572523 4.101086 5.541904 6.298594 6.354047 6.487066 6.877071 4.014156 6.924716 3.470978 2.603102 1.548067 3.183286 7.749222 0.000000 4.413222 3.273157 6.150642 6.331525 7.022578 6.035714 7.080217 4.768456 6.651620 4.283621 2.581727 1.545964 3.109563 8.038121 2.553853 0.000000 3.164283 4.380885 1.112809 2.168082 2.184150 3.508169 3.494298 2.119013 3.933975 2.743140 5.355818 6.207547 4.068686 4.743133 5.867666 6.759798 0.000000 4.435645 4.471594 2.164407 1.107268 2.794101 2.183722 3.156637 3.477545 2.914303 4.129343 6.308622 7.286074 4.820351 4.547287 7.336445 7.434937 2.425035 0.000000 3.865551 2.860394 2.213873 1.106226 3.527809 2.180563 3.963414 2.762849 3.481261 2.842615 4.664988 5.781322 3.217030 5.477965 6.070373 5.995153 2.521345 1.784328 0.000000 2.552154 5.426909 2.178376 3.497271 1.108336 3.905894 2.150529 2.642351 3.300312 4.090713 6.444228 6.705799 5.220274 2.706297 5.969962 6.944647 2.650502 3.846317 4.348025 0.000000 3.891410 5.901136 2.178583 2.988148 1.110714 3.657723 2.159914 3.461676 3.173200 4.720831 7.253403 7.824774 5.872244 2.908640 7.310916 8.069694 2.364801 2.798585 3.953290 1.775024 0.000000 4.761352 3.932136 3.515466 2.175546 3.939961 1.108511 3.340062 4.185824 2.160025 4.853836 6.289347 7.060194 4.835140 4.621265 7.406928 6.707173 4.313231 2.432749 2.574776 4.904804 4.390979 0.000000 3.344972 2.530162 2.968041 2.178236 3.612687 1.108860 3.173359 2.974599 2.166231 3.620141 4.819093 5.396312 3.407356 4.504052 5.717926 5.002503 3.935099 3.080187 2.418004 4.293907 4.437066 1.768651 0.000000 4.486753 5.158072 4.005497 3.531251 3.519063 2.238906 2.123571 4.529611 1.099627 5.745190 7.287669 7.585695 5.891788 2.726022 7.568726 7.025991 5.033574 3.838131 4.384895 4.188938 4.108222 2.503263 2.680872 0.000000 3.323971 2.840294 2.659307 2.986367 4.162273 4.086821 5.117710 2.194331 5.073868 1.107597 3.194832 4.382799 2.148551 6.501874 4.459421 5.176248 2.439187 3.715095 2.397481 4.461162 4.693673 4.798500 3.912843 6.065467 0.000000 2.695275 3.313913 3.344373 4.200710 4.523160 5.014015 5.502897 2.158295 5.677763 1.104372 2.671294 3.338320 2.179781 6.665363 2.941231 4.390058 3.269091 5.055804 3.892696 4.388826 5.232176 5.922143 4.636843 6.617982 1.786569 0.000000 5.057787 2.577904 5.829318 5.746385 7.154844 5.963717 7.559782 4.695566 7.067414 3.475087 1.105804 2.183506 2.134338 8.850036 3.530773 2.785562 6.088412 6.720170 4.981759 7.319062 7.998288 6.463114 5.100713 7.683727 3.838042 3.679293 0.000000 4.544652 3.275591 5.344804 5.680497 6.668484 6.254856 7.398042 4.136159 7.220639 2.719751 1.107096 2.193468 2.168624 8.642420 2.814748 3.522920 5.357046 6.601817 5.001484 6.658929 7.432683 6.945941 5.574936 8.012507 3.090218 2.422815 1.800745 0.000000 5.266368 4.226382 6.854514 7.223520 7.920639 7.352009 8.349652 5.408492 8.103190 4.432975 2.142746 1.110320 3.490429 9.387181 2.165098 2.163833 7.149645 8.274835 6.707340 7.747598 8.865710 8.067214 6.435620 8.674751 5.173286 4.112585 2.424300 2.446725 0.000000 4.989780 6.922623 4.755186 4.955941 3.524108 4.175226 2.181333 5.345266 2.659626 6.835831 8.685798 8.767778 7.349092 1.103981 8.339228 8.335825 5.639018 5.085498 5.999469 3.755747 3.873239 4.670585 4.688322 2.395203 7.247047 7.461132 9.300647 9.280038 9.871828 0.000000 3.979339 6.694132 4.218224 4.970106 2.870404 4.565248 2.172602 4.553645 3.229651 6.094443 8.034120 7.984497 6.818795 1.108392 7.284170 7.763450 4.998079 5.263616 5.972693 2.564526 3.367236 5.378701 4.925830 3.457776 6.628165 6.491082 8.814120 8.501053 9.063055 1.790491 0.000000 5.020723 7.355133 4.323474 4.838172 2.825731 4.611089 2.179820 5.194020 3.279582 6.701062 8.921464 9.140358 7.558733 1.109014 8.544748 9.003801 4.925508 4.743205 5.935800 2.967441 2.731974 5.203795 5.322370 3.544482 6.966596 7.213554 9.646979 9.321983 10.235489 1.790402 1.778815 0.000000 4.271157 5.011055 6.445062 7.241182 7.102483 7.302605 7.525760 4.918037 7.605400 4.539307 3.551944 2.187608 4.209888 8.246281 1.105716 2.805584 6.824791 8.288657 7.080499 6.618303 8.087389 8.231215 6.498270 8.158278 5.550859 3.995370 4.348605 3.789903 2.480853 8.783210 7.670712 9.075371 0.000000 2.520966 3.765280 4.666241 5.515361 5.342784 5.652605 5.826055 3.143614 5.948693 2.982143 2.939937 2.209060 2.955827 6.653686 1.105411 2.814095 5.095178 6.545024 5.447133 4.929149 6.329294 6.634213 4.954264 6.601637 4.064220 2.600744 3.933080 3.277402 3.101204 7.257070 6.179155 7.451243 1.784692 0.000000 3.953982 4.614679 5.671634 6.546488 6.550384 6.974638 7.291577 4.209668 7.457177 3.472228 2.826655 2.209796 3.499264 8.192218 1.107517 3.526069 5.788246 7.515085 6.266843 6.122171 7.406156 7.910222 6.312186 8.206367 4.320856 2.650779 3.814264 2.586978 2.533227 8.888746 7.727546 8.885906 1.784417 1.795540 0.000000 4.976081 4.337064 6.959248 7.248857 7.685824 6.873294 7.681897 5.536255 7.322703 5.182649 3.539705 2.188613 4.144518 8.486424 2.789780 1.105687 7.596330 8.356111 6.998992 7.491264 8.761226 7.574834 5.843978 7.617054 6.139840 5.160238 3.770284 4.356371 2.498083 8.742994 8.096548 9.480164 2.586388 3.136961 3.811472 0.000000 3.642825 2.771071 5.377785 5.528849 6.136108 5.090216 6.065889 4.073618 5.607741 3.899397 2.893224 2.202311 2.841751 7.000027 2.828893 1.104413 6.109748 6.633015 5.329205 6.102465 7.206131 5.792273 4.057259 5.944133 4.833167 4.191751 3.226057 3.896069 3.096873 7.256432 6.762102 7.989150 3.191799 2.639538 3.847126 1.787142 0.000000 5.224776 3.307764 6.680439 6.621040 7.650125 6.260565 7.635589 5.409898 7.036087 4.797881 2.801164 2.205466 3.399377 8.672882 3.523872 1.105350 7.287037 7.700079 6.161660 7.702325 8.671582 6.774726 5.184793 7.349118 5.541485 5.037627 2.550961 3.800653 2.521851 8.899062 8.504948 9.649159 3.814483 3.840997 4.386067 1.791398 1.783264 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,6,9,4,11,5,10,12,7,3,13,8,2,1/E:(1,2)/CRV:5.3,11.3,13.3,14.3,15.1,16.1/rA:38O1O1CCCCC3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;;s11;s2s10s11;s7;s12;s12;s3;s4;s4;s5;s5;s6;s6;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9610841 0.2750788 0.2627571 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= 9870 NPrTT= 49230 LenC2= 9046 LenP2D= 29431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.85D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.749443275656 -695.894552661239 -0.145109385583 -696.017512110684 -0.122959449445 -695.208988783053 0.808523327631 -696.116445025307 -0.907456242254 -696.181424393489 -0.064979368183 -696.187790440746 -0.006366047257 -696.187896255054 -0.000105814308 -696.187909165624 -0.000012910570 -696.187913950738 -0.000004785114 -696.187934235676 -0.000020284938 -696.187933492124 0.000000743552 -696.187934671360 -0.000001179236 -696.187934724325 -0.000000052965 -696.187934745124 -0.000000020799 -696.187934746149 -0.000000001025 -696.187934746189 -0.000000000039 -696.187934746213 -0.000000000024 -696.187934746199 0.000000000014 -696.187934746 19 6.925419817382e+02 -3.900096063020e+03 1.371770976650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.84D+02 5.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 7.75D+01 1.96D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 8.06D-02 2.47D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 2.68D-05 3.33D-04. 52 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.26D-09 2.50D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 7.45D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.660 4.694 144.422 -0.559 -5.890 139.342 239.173 6.294 264.813 -3.038 -23.540 256.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2614.100S 2017-09-10T09:49:13.000+02:00 -18.76303 -18.76147 -10.00045 -9.99566 -9.91981 -9.91567 -9.91515 -9.90823 -9.89819 -9.89236 -9.89219 -9.88189 -9.87804 -9.87690 -9.87688 -9.87587 -0.96233 -0.95486 -0.75768 -0.73837 -0.70940 -0.68568 -0.66933 -0.64220 -0.60972 -0.60434 -0.57289 -0.53766 -0.52323 -0.48524 -0.46956 -0.44828 -0.42967 -0.42562 -0.41458 -0.40969 -0.40203 -0.38574 -0.38413 -0.37624 -0.36954 -0.36512 -0.35324 -0.34979 -0.34767 -0.33541 -0.32463 -0.32434 -0.31932 -0.31829 -0.31096 -0.31007 -0.29782 -0.28971 -0.28582 -0.28479 -0.27257 -0.26157 -0.20975 -0.20231 -0.18624 -0.07894 -0.07085 0.00732 0.07047 0.07976 0.10130 0.10444 0.10545 0.11173 0.11427 0.11961 0.12760 0.13115 0.13634 0.14117 0.14274 0.14893 0.15121 0.15444 0.15778 0.15992 0.16719 0.17363 0.18251 0.18334 0.19265 0.19333 0.19860 0.20199 0.20483 0.20810 0.21066 0.21934 0.22898 0.23057 0.24009 0.24273 0.25143 0.26174 0.26926 0.27610 0.28617 0.30001 0.30551 0.31168 0.31602 0.32998 0.33632 0.34149 0.34405 0.35077 0.35551 0.37270 0.37659 0.37792 0.38691 0.39422 0.40159 0.40819 0.41767 0.42370 0.43807 0.44607 0.45229 0.46068 0.46869 0.47902 0.48751 0.49866 0.50521 0.51769 0.51982 0.53022 0.53628 0.53986 0.54893 0.57156 0.60038 0.62925 0.65053 0.67323 0.69626 0.71683 0.73779 0.77167 0.78436 0.81130 0.84116 0.85427 0.87626 0.89077 0.91505 0.92651 0.93053 0.94986 0.95925 0.98257 0.98950 1.00139 1.00908 1.03339 1.04198 1.04878 1.05467 1.08336 1.09930 1.10089 1.11882 1.13202 1.14062 1.14549 1.14841 1.15777 1.18862 1.22178 1.24985 1.27157 1.28809 1.30289 1.30466 1.30950 1.33813 1.42347 1.42593 1.49633 1.68712 1.77592 22.38511 22.43217 22.48854 22.54140 22.60100 22.62161 22.63160 22.64021 22.64479 22.65494 22.66791 22.67404 22.70123 22.75647 41.52995 41.57768 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 O O 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 -0.189213 -0.202758 -0.219659 -0.438504 -0.527748 -0.433044 0.444174 0.205596 -0.382679 -0.630351 -0.533172 -0.041942 0.247413 -0.826940 -0.712893 -0.691176 0.226001 0.215657 0.216321 0.225986 0.211271 0.203351 0.263326 0.207491 0.251154 0.250427 0.236035 0.215949 0.206564 0.225054 0.228676 0.211164 0.214427 0.265456 0.194713 0.207815 0.242044 0.214014 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 O O C C C C C C C C C C C C C C -0.189213 -0.202758 0.006342 -0.006526 -0.090491 0.033633 0.444174 0.205596 -0.175187 -0.128769 -0.081188 0.164622 0.247413 -0.162047 -0.038297 -0.027304 0.00000 -4.51974693e-01 -4.22481597e-01 -1.23699526e+00 1.69659837e+02 4.69405878e+00 1.44422332e+02 -5.58530749e-01 -5.88969779e+00 1.39342249e+02 -15.5612 -12.9516 -4.1775 -0.0008 -0.0001 0.0006 7.8087 22.0601 36.4164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6351 18.8429 36.3271 48.6452 81.9320 97.4838 118.5005 135.6695 162.0626 179.8988 196.6977 232.6407 249.2232 264.9687 273.8000 308.6102 316.7782 349.2746 355.3083 385.0896 414.4794 432.9362 437.8600 489.0692 532.8509 586.0119 604.4190 620.7448 691.4957 743.9696 780.3751 801.3551 823.5375 840.6943 868.7569 898.8003 900.6918 917.8652 926.6166 931.3007 955.7611 964.9199 966.0817 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