Gaussian 09 GINC-KIMIK2064 CBGUSER 000180353 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25913.inp" -scrdir="/scratch/" chk=000180353.chk nprocshared=4 mem=3GB #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 000180353 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 14 16 14 15 17 43 6 7 14 8 10 21 9 11 22 9 23 24 25 26 12 27 28 13 15 13 29 30 31 17 18 19 20 32 33 34 35 36 37 38 39 40 41 42 1.3718 1.5044 1.2188 1.2185 1.4264 0.9963 1.4992 1.4932 1.3993 1.5475 1.5403 1.119 1.5535 1.515 1.1175 1.544 1.1046 1.1016 1.1023 1.1032 1.5326 1.1083 1.1128 1.3481 1.4864 1.4952 1.1158 1.1128 1.1037 1.5196 1.5207 1.5248 1.5198 1.1069 1.1221 1.0963 1.0949 1.1025 1.096 1.1064 1.0953 1.1034 1.0948 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 17 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 7 7 13 10 10 10 13 13 29 11 11 12 1 1 2 3 3 11 1 1 1 18 18 19 4 4 4 15 15 32 16 16 16 34 34 35 16 16 16 37 37 38 16 16 16 40 40 41 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 43 7 14 14 8 10 21 10 21 21 9 11 22 11 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 15 15 13 29 30 29 30 30 12 31 31 2 5 5 11 17 17 18 19 20 19 20 20 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.4075 110.0689 108.7327 120.2553 124.2251 102.0031 111.4583 108.279 113.8155 111.8214 109.1951 102.9703 110.9585 107.8248 111.9135 110.8479 111.9033 106.4872 110.1023 111.659 110.4651 111.6986 106.4781 106.6359 111.2595 110.2852 111.5284 110.6675 106.5184 115.0538 108.8662 108.5786 108.9053 109.7641 105.2139 124.5132 118.6998 116.7758 116.5848 109.5622 107.9761 107.7758 109.3489 104.983 128.3589 118.2281 113.3599 124.7417 110.5791 124.5154 122.4461 118.1241 119.4255 107.4455 100.1264 108.7479 113.0674 113.4791 112.8847 111.0835 107.5434 104.3897 112.0418 111.9038 109.5195 111.7539 111.6545 111.0672 107.7524 107.1188 107.2552 112.0955 111.1988 111.3744 106.8274 107.8858 107.2049 111.3344 111.4989 111.7637 107.4227 106.7026 107.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 16 16 14 14 14 43 43 43 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 5 5 5 10 10 10 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 11 11 11 22 22 22 5 5 9 9 22 22 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 7 7 15 15 7 7 13 13 10 10 29 29 30 30 3 3 3 11 11 11 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 19 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 5 18 19 20 15 32 33 8 10 21 8 10 21 9 11 22 9 11 22 1 2 1 2 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 12 31 12 31 3 17 3 17 11 31 11 31 11 31 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -4.8241 170.6931 66.6741 -175.0751 -56.5343 19.7108 -103.2255 140.4864 -37.1396 84.6726 -155.2028 170.5632 -67.6246 52.5 33.8356 -86.0542 151.0731 -175.2204 64.8899 -57.9829 172.3006 -12.17 24.4727 -159.9979 24.9708 -94.8049 147.1388 -95.2049 145.0194 26.9631 140.4723 20.6966 -97.3597 -70.5555 166.9173 52.874 44.1367 -78.3905 167.5662 169.8614 47.3342 -66.7091 -16.3682 -138.1855 103.841 102.8604 -18.9569 -136.9304 -131.4455 106.7372 -11.2363 54.3217 -124.4204 -60.0811 121.1768 174.806 -3.9361 -5.4766 116.1703 -125.4393 114.0636 -124.2895 -5.8991 -127.6196 -5.9727 112.4177 62.4547 -60.2373 -174.0497 -175.0391 62.2689 -51.5435 -60.3429 176.9651 63.1527 3.7966 -179.0481 -177.4393 -0.284 -162.5421 18.2236 18.6189 -160.6154 -49.4363 133.2938 74.1797 -103.0902 -172.2218 10.5083 -11.2986 109.0077 -127.5354 167.9687 -71.725 51.7319 54.756 175.5291 -64.8042 -54.7644 66.0087 -174.3247 175.009 -64.2179 55.4487 73.2704 -46.239 -165.7433 -172.7088 67.7818 -51.7225 -42.1828 -161.6922 78.8035 69.1938 -170.8508 -50.026 -50.3185 69.6369 -169.5382 179.3634 -60.6811 60.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12750 LenP2D= 41066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.06D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00240 0.00407 0.00485 0.00504 0.00563 0.00620 0.00929 0.01097 0.01205 0.01262 0.01559 0.01634 0.01801 0.01863 0.02261 0.03030 0.03173 0.03402 0.03460 0.03643 0.03940 0.04118 0.04369 0.04712 0.04985 0.05153 0.05236 0.05443 0.05572 0.05635 0.05657 0.05658 0.05742 0.05842 0.05876 0.06276 0.06511 0.06719 0.06807 0.07056 0.07166 0.07257 0.07623 0.08167 0.08243 0.08834 0.09086 0.09187 0.10002 0.10304 0.11644 0.12435 0.12737 0.15442 0.15722 0.15933 0.15992 0.15999 0.16001 0.16005 0.16010 0.16023 0.16044 0.16053 0.16171 0.16822 0.17125 0.17847 0.19150 0.21925 0.22391 0.23030 0.24780 0.24984 0.25114 0.25728 0.25966 0.26774 0.27628 0.27849 0.28262 0.28821 0.29605 0.29935 0.30248 0.30487 0.30625 0.30956 0.31132 0.31311 0.31772 0.31907 0.32001 0.32278 0.32308 0.32721 0.32771 0.32970 0.33044 0.33184 0.33239 0.33311 0.33336 0.33433 0.33515 0.33616 0.34068 0.34112 0.34130 0.34183 0.34233 0.34271 0.35434 0.37661 0.41501 0.44373 0.48271 0.50135 0.53970 0.54852 0.86711 0.96116 RFO step: Lambda=-1.37898586D-07. 1 2 3 0.00140838 0.00000152 0.00000000 0.00000128 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.65670 2.88816 2.38896 2.40828 2.73132 1.89433 2.80044 2.79704 2.60472 2.93571 2.93158 2.08428 2.97027 2.90417 2.07782 2.95741 2.08468 2.08724 2.08398 2.08413 2.93817 2.09406 2.08982 2.59405 2.82026 2.86442 2.10344 2.08923 2.07917 2.90086 2.91335 2.90808 2.91420 2.10211 2.09362 2.08747 2.08912 2.08064 2.08658 2.08600 2.08762 2.08039 2.08914 2.08764 2.08686 1.84888 1.92928 2.12524 2.20894 1.77937 1.93688 1.89351 1.99624 1.96298 1.89111 1.79457 1.93731 1.89409 1.97488 1.93403 1.92406 1.84622 1.91132 1.94701 1.92331 1.95758 1.87860 1.85203 1.92922 1.91984 1.95749 1.93040 1.87545 2.02558 1.88838 1.88425 1.87994 1.91414 1.86524 2.14325 2.09167 2.04826 2.06160 1.89637 1.88250 1.88235 1.89169 1.83681 2.23584 2.01186 2.03472 2.19485 1.92822 2.16002 2.14981 2.03924 2.09413 1.90669 1.78506 1.90941 1.94329 1.96783 1.94239 1.93670 1.91958 1.91781 1.89984 1.90513 1.88386 1.92668 1.90889 1.93654 1.88686 1.90482 1.89917 1.93480 1.94017 1.91268 1.89722 1.88963 1.88801 1.93609 1.90787 1.92784 1.89952 1.90469 1.88695 -0.00824 3.11903 1.09211 -3.13045 -1.06968 0.04143 -2.06172 2.15003 -0.65478 1.47810 -2.72933 2.68591 -1.46440 0.61136 0.55872 -1.55808 2.60812 -2.79379 1.37260 -0.74439 3.05431 -0.10126 0.14540 -3.01017 0.46567 -1.60665 2.59873 -1.62596 2.58489 0.50709 2.49023 0.41790 -1.65990 -1.16338 3.00540 0.99267 0.83775 -1.27666 2.99380 3.04261 0.92820 -1.08452 -0.22450 -2.35086 1.86406 1.86647 -0.25988 -2.32815 -2.24540 1.91143 -0.15684 0.95953 -2.17806 -1.04764 2.09795 3.05881 -0.07878 -0.15100 1.95719 -2.23265 1.91336 -2.26164 -0.16829 -2.27728 -0.16909 1.92426 1.03938 -1.11050 -3.09312 -3.12490 1.00841 -0.97421 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-0.00082 -0.00116 -0.00101 -0.00085 -0.00119 -0.00104 -0.00073 -0.00107 -0.00092 -0.00009 -0.00008 -0.00001 -0.00011 -0.00010 -0.00003 -0.00033 -0.00032 -0.00025 -0.00091 -0.00101 -0.00101 -0.00082 -0.00093 -0.00093 -0.00089 -0.00099 -0.00099 -0.00036 -0.00051 -0.00027 -0.00042 -0.00025 -0.00041 0.00108 0.00116 0.00124 0.00146 0.00155 0.00162 0.00138 0.00147 0.00154 -0.00014 -0.00014 -0.00006 -0.00009 -0.00010 -0.00002 -0.00017 -0.00018 -0.00010 -0.00005 -0.00003 0.00011 0.00012 -0.00044 -0.00104 -0.00059 -0.00118 0.00024 0.00022 0.00028 0.00026 0.00016 0.00014 0.00194 0.00204 0.00203 0.00250 0.00260 0.00259 0.00065 0.00081 0.00077 0.00094 0.00109 0.00105 0.00058 0.00074 0.00070 0.00050 0.00064 0.00061 0.00020 0.00034 0.00031 0.00050 0.00063 0.00060 0.00084 0.00091 0.00093 0.00104 0.00110 0.00112 0.00074 0.00080 0.00082 2.65657 2.88829 2.38894 2.40830 2.73130 1.89436 2.80043 2.79715 2.60491 2.93565 2.93165 2.08429 2.97015 2.90420 2.07784 2.95757 2.08466 2.08724 2.08396 2.08415 2.93817 2.09406 2.08982 2.59403 2.82024 2.86438 2.10347 2.08923 2.07917 2.90100 2.91332 2.90799 2.91411 2.10198 2.09371 2.08748 2.08913 2.08065 2.08660 2.08599 2.08761 2.08039 2.08914 2.08767 2.08690 1.84893 1.92938 2.12497 2.20874 1.77941 1.93697 1.89361 1.99605 1.96287 1.89121 1.79439 1.93743 1.89415 1.97496 1.93402 1.92398 1.84631 1.91154 1.94676 1.92346 1.95749 1.87850 1.85210 1.92924 1.91970 1.95754 1.93035 1.87551 2.02547 1.88848 1.88428 1.87994 1.91424 1.86513 2.14337 2.09149 2.04832 2.06176 1.89636 1.88249 1.88227 1.89167 1.83675 2.23588 2.01187 2.03467 2.19481 1.92832 2.15996 2.14987 2.03925 2.09406 1.90648 1.78488 1.90943 1.94337 1.96791 1.94257 1.93677 1.91931 1.91802 1.90045 1.90454 1.88384 1.92673 1.90900 1.93643 1.88690 1.90476 1.89913 1.93484 1.94001 1.91282 1.89718 1.88962 1.88805 1.93614 1.90792 1.92790 1.89952 1.90457 1.88691 -0.01026 3.11747 1.09282 -3.12984 -1.06894 0.03784 -2.06593 2.14587 -0.65458 1.47813 -2.72906 2.68799 -1.46248 0.61351 0.55918 -1.55767 2.60851 -2.79533 1.37100 -0.74599 3.05260 -0.10252 0.14585 -3.00927 0.46486 -1.60781 2.59772 -1.62681 2.58370 0.50605 2.48950 0.41683 -1.66083 -1.16347 3.00532 0.99266 0.83765 -1.27675 2.99377 3.04228 0.92789 -1.08478 -0.22541 -2.35186 1.86305 1.86564 -0.26081 -2.32908 -2.24629 1.91044 -0.15783 0.95917 -2.17858 -1.04791 2.09753 3.05856 -0.07919 -0.14992 1.95835 -2.23141 1.91482 -2.26009 -0.16667 -2.27590 -0.16762 1.92580 1.03924 -1.11064 -3.09318 -3.12499 1.00831 -0.97423 -1.10122 3.03209 1.04955 0.04373 3.14150 -3.10162 -0.00385 3.10489 -0.04113 -0.03306 3.10411 -0.82229 2.36361 1.33464 -1.76264 -2.96845 0.21746 -0.02096 2.09395 -2.13694 3.12479 -1.04349 1.00881 0.95779 3.03190 -1.15611 -1.00058 1.07353 -3.11448 3.08466 -1.12442 0.97076 1.04153 -1.07067 3.12638 3.07564 0.96344 -1.12270 -0.99566 -3.10786 1.08919 1.14917 -3.03924 -0.96508 -0.97603 1.11875 -3.09028 3.10877 -1.07963 0.99453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.008151 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.994511e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 14 16 14 15 17 43 6 7 14 8 10 21 9 11 22 9 23 24 25 26 12 27 28 13 15 13 29 30 31 17 18 19 20 32 33 34 35 36 37 38 39 40 41 42 1.4059 1.5283 1.2642 1.2744 1.4454 1.0024 1.4819 1.4801 1.3784 1.5535 1.5513 1.103 1.5718 1.5368 1.0995 1.565 1.1032 1.1045 1.1028 1.1029 1.5548 1.1081 1.1059 1.3727 1.4924 1.5158 1.1131 1.1056 1.1002 1.5351 1.5417 1.5389 1.5421 1.1124 1.1079 1.1046 1.1055 1.101 1.1042 1.1039 1.1047 1.1009 1.1055 1.1047 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 17 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 23 7 7 7 8 8 25 6 6 6 12 12 27 7 7 13 10 10 10 13 13 29 11 11 12 1 1 2 3 3 11 1 1 1 18 18 19 4 4 4 15 15 32 16 16 16 34 34 35 16 16 16 37 37 38 16 16 16 40 40 41 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 43 7 14 14 8 10 21 10 21 21 9 11 22 11 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 15 15 13 29 30 29 30 30 12 31 31 2 5 5 11 17 17 18 19 20 19 20 20 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.5685 105.9331 110.5395 121.7671 126.5632 101.9505 110.9753 108.4901 114.3763 112.4705 108.3528 102.8211 110.9995 108.5232 113.1525 110.8116 110.2408 105.7807 109.5104 111.5557 110.1974 112.1609 107.6358 106.1138 110.5363 109.9985 112.1561 110.604 107.4552 116.0571 108.1964 107.9598 107.7129 109.6719 106.8705 122.799 119.8439 117.3567 118.1212 108.6539 107.8592 107.8508 108.386 105.2414 128.1042 115.2708 116.5811 125.7556 110.479 123.76 123.1752 116.8397 119.9847 109.2451 102.2763 109.4013 111.3424 112.7483 111.2909 110.9647 109.9839 109.8826 108.8531 109.1562 107.937 110.3908 109.3711 110.9555 108.1089 109.1382 108.8142 110.8558 111.1638 109.5885 108.7028 108.268 108.1753 110.9299 109.3127 110.4571 108.8342 109.1307 108.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 14 14 14 43 43 43 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 5 5 5 10 10 10 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 11 11 11 22 22 22 5 5 9 9 22 22 6 6 6 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 7 7 15 15 7 7 13 13 10 10 29 29 30 30 3 3 3 11 11 11 1 1 1 19 19 19 20 20 20 1 1 1 18 18 18 20 20 20 1 1 1 18 18 18 19 19 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 18 19 20 15 32 33 8 10 21 8 10 21 9 11 22 9 11 22 1 2 1 2 9 23 24 9 23 24 9 23 24 12 27 28 12 27 28 12 27 28 8 25 26 8 25 26 8 25 26 13 15 13 15 13 15 7 25 26 7 25 26 7 25 26 13 29 30 13 29 30 13 29 30 12 31 12 31 3 17 3 17 11 31 11 31 11 31 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -0.4723 178.707 62.5733 -179.3617 -61.2879 2.3735 -118.1278 123.1874 -37.516 84.6891 -156.3792 153.8912 -83.9037 35.0281 32.0123 -89.2715 149.4343 -160.0721 78.6441 -42.6502 174.9992 -5.8019 8.3309 -172.4702 26.6812 -92.0545 148.8963 -93.1609 148.1035 29.0542 142.6794 23.9438 -95.1055 -66.6569 172.1965 56.8757 47.9997 -73.1469 171.5323 174.3287 53.1821 -62.1387 -12.8631 -134.6942 106.8028 106.9407 -14.8903 -133.3933 -128.6521 109.5169 -8.9861 54.9769 -124.7937 -60.0255 120.2038 175.257 -4.5136 -8.6517 112.1385 -127.9212 109.6272 -129.5826 -9.6423 -130.4786 -9.6884 110.2519 59.5519 -63.6269 -177.2226 -179.0435 57.7777 -55.818 -63.0852 173.736 60.1402 2.5083 179.9964 -177.7157 -0.2276 177.9226 -2.297 -1.8603 177.9201 -47.1276 135.4123 76.4532 -101.0068 -170.0885 12.4515 -1.3118 119.8573 -122.5538 178.8942 -59.9366 57.6522 54.8401 173.6688 -66.284 -57.3826 61.4461 -178.5067 176.7044 -64.4669 55.5803 59.6463 -61.3816 179.0934 176.2095 55.1816 -64.3434 -57.0755 -178.1034 62.3717 65.794 -174.1876 -55.3481 -55.982 64.0364 -177.1241 178.0773 -61.9044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296317 0.000000 4.620932 5.984625 0.000000 4.228144 6.299575 2.630226 0.000000 2.278030 2.318680 4.737660 5.338435 0.000000 3.684515 2.870291 5.521847 6.602274 1.499179 0.000000 2.773654 3.666979 3.695120 4.403185 1.493228 2.432108 0.000000 4.612692 4.300388 5.701569 6.856321 2.367955 1.547491 2.484111 0.000000 4.213680 4.686602 4.620702 5.615629 2.384203 2.476883 1.553506 1.544025 0.000000 4.291231 3.253106 5.262494 6.809825 2.511848 1.540254 3.184491 2.586893 3.369840 0.000000 3.226746 4.142734 2.374357 3.801540 2.478567 3.173970 1.514992 3.412948 2.542696 3.196596 0.000000 4.773012 4.359221 4.253318 6.244626 3.174865 2.592421 3.136343 3.004997 3.246691 1.532629 2.560251 0.000000 4.080598 4.376128 2.776452 4.796974 3.046994 3.186643 2.535146 3.562557 3.144155 2.575990 1.348101 1.495218 0.000000 1.371826 1.218810 5.039371 5.268218 1.399298 2.513870 2.556990 3.707102 3.746012 3.139548 3.148890 3.945957 3.673798 0.000000 3.551067 5.036290 1.218543 2.429668 3.651453 4.597864 2.582099 4.803162 3.689243 4.608053 1.486365 3.862747 2.414964 3.992662 0.000000 1.504435 2.823725 5.563694 4.706597 3.687102 4.988401 4.272315 6.042950 5.712233 5.481378 4.577413 6.046213 5.339098 2.484348 4.637916 0.000000 3.196654 5.210818 2.353642 1.426436 3.980378 5.243322 2.990101 5.453909 4.233186 5.588347 2.595702 5.132619 3.777900 4.089414 1.519571 4.052187 0.000000 2.438791 2.989089 5.564701 5.067735 4.309160 5.392816 4.950309 6.639667 6.427261 5.468078 4.851967 5.968975 5.291809 3.016214 4.877595 1.520723 4.610120 0.000000 2.322675 4.249024 5.422411 3.872705 4.552299 5.997784 4.694760 6.805189 6.151753 6.558692 4.930307 6.875229 5.909885 3.638540 4.563782 1.524752 3.544490 2.540568 0.000000 2.458250 2.908979 6.957542 6.085599 4.158186 5.293839 5.041887 6.371651 6.284289 6.001962 5.667893 6.859516 6.401459 2.951755 5.947566 1.519832 5.341018 2.542469 2.537144 0.000000 4.041596 2.711971 6.554221 7.451729 2.133562 1.119020 3.359228 2.221330 3.378122 2.181274 4.220086 3.531652 4.236753 2.748695 5.593156 5.152712 6.099227 5.582089 6.308544 5.143883 0.000000 2.563197 4.040339 3.856821 3.871833 2.121354 3.340498 1.117505 3.324484 2.213115 4.238466 2.192520 4.228071 3.445257 2.835826 2.660281 3.955405 2.463231 4.891363 4.069999 4.717209 4.100454 0.000000 5.055480 4.670577 6.647516 7.549429 2.914411 2.188553 3.191107 1.104568 2.190133 3.457519 4.357558 4.079505 4.639117 4.158496 5.674851 6.413945 6.126007 7.168521 7.172154 6.509412 2.372577 3.786719 0.000000 5.544607 5.074355 6.020861 7.509916 3.294631 2.206010 3.296072 1.101560 2.203435 2.664184 3.880818 2.826207 3.697528 4.586650 5.292627 6.975430 6.154270 7.430597 7.763760 7.360564 2.831388 4.227983 1.767417 0.000000 4.978039 5.512337 4.296400 5.663603 3.261490 3.208809 2.206852 2.201847 1.102277 3.699064 2.577401 3.117001 2.957065 4.575480 3.599984 6.477150 4.391833 7.064261 6.828199 7.200091 4.202649 2.879324 2.961222 2.358210 0.000000 4.596985 5.280935 5.257651 5.861845 3.011098 3.266915 2.195187 2.191695 1.103222 4.376901 3.380576 4.349055 4.173522 4.297367 4.277868 6.039765 4.503382 6.960918 6.320090 6.484285 3.966475 2.342571 2.322038 2.897861 1.767376 0.000000 5.297439 3.950847 6.254066 7.906624 3.447561 2.169063 4.175404 2.979053 4.078803 1.108342 4.242693 2.162900 3.498443 4.057692 5.665578 6.424847 6.683689 6.360059 7.579736 6.801634 2.419047 5.234196 3.685210 2.744739 4.344613 5.033759 0.000000 3.929550 2.618748 5.317772 6.703727 2.692977 2.168592 3.586126 3.518808 4.159666 1.112772 3.451711 2.177295 2.853984 2.783704 4.690590 4.898027 5.585922 4.653617 6.095359 5.434613 2.543176 4.523523 4.310808 3.748133 4.563876 5.135753 1.764651 0.000000 5.460594 5.155044 4.637728 6.685956 3.610764 2.853360 3.329651 2.668596 2.916755 2.176945 2.962445 1.115782 2.121158 4.648236 4.264330 6.836445 5.528110 6.920730 7.576905 7.594574 3.806117 4.412713 3.718043 2.172245 2.539641 3.962247 2.512097 3.100140 0.000000 5.576980 4.980376 4.680199 6.871817 4.168449 3.520995 4.201348 4.017180 4.339430 2.154036 3.422255 1.112764 2.139260 4.747072 4.533023 6.723208 5.898375 6.416037 7.598795 7.573796 4.317062 5.269132 5.058774 3.672979 4.104798 5.439471 2.415626 2.507751 1.767824 0.000000 4.755636 5.131179 2.420681 4.777454 4.070003 4.239480 3.517975 4.634684 4.161826 3.415740 2.107820 2.182290 1.103664 4.502041 2.564361 5.853950 4.041429 5.587906 6.326951 7.049609 5.252104 4.298968 5.722100 4.663394 3.817530 5.155521 4.229872 3.516561 2.794959 2.309537 0.000000 3.668221 5.699893 3.036867 2.052237 4.163959 5.400925 2.994839 5.334485 3.960436 5.971567 2.999811 5.537111 4.289520 4.506361 2.190122 4.621398 1.106856 5.427060 4.025279 5.723196 6.245172 2.221481 5.878248 6.066681 4.123206 3.973613 7.031148 6.133358 5.740324 6.410327 4.692674 0.000000 2.244519 4.415684 3.148791 2.022189 3.568791 4.973643 2.975751 5.431322 4.415047 5.410811 2.865428 5.250183 4.025827 3.350633 2.200053 2.948560 1.122057 3.627999 2.469410 4.243820 5.680904 2.380982 6.024021 6.249647 4.816118 4.687503 6.514291 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1.112388 6.084603 4.687618 6.191044 6.287025 2.327094 5.701550 5.873080 3.750605 3.674735 6.954348 6.271989 5.485952 6.260939 4.521953 0.000000 2.677483 4.937816 3.128857 2.098965 3.725570 5.109189 2.906055 5.381888 4.221092 5.667819 2.883028 5.413407 4.175130 3.748762 2.167953 3.487249 1.107894 4.390672 2.931536 4.639379 5.828502 2.155510 5.871438 6.236371 4.588064 4.350845 6.751200 5.678521 5.834477 6.238130 4.554599 1.795531 0.000000 2.709225 3.556208 4.778109 5.248269 4.349653 5.440842 4.831584 6.656212 6.357153 5.441018 4.538262 5.747774 4.965368 3.332284 4.465529 2.187176 4.742315 1.104641 2.776679 3.521336 5.701388 4.791634 7.203638 7.436006 6.891644 6.932255 6.410270 4.683062 6.718030 6.129033 5.156169 5.686940 4.050615 0.000000 3.461147 3.992979 6.453500 6.463416 5.387902 6.479822 6.068894 7.728456 7.548828 6.703664 6.088423 7.271156 6.617465 4.112434 6.039511 2.174755 6.021746 1.105515 2.793973 2.846939 6.484581 5.863662 8.075064 8.602060 8.240260 7.977201 7.591152 5.902622 8.218425 7.695279 6.905738 6.894339 5.133839 1.789289 0.000000 2.809910 2.421096 6.118458 6.665591 4.123475 4.972024 5.098240 6.355925 6.449061 5.119488 5.212338 5.894659 5.535544 2.842658 5.584840 2.191618 5.889936 1.101027 3.505124 2.799380 4.881700 5.170723 6.725769 7.155838 7.166127 7.006536 5.921840 4.266350 6.854191 6.304957 5.972397 6.656208 5.078217 1.797214 1.794302 0.000000 2.613695 4.733414 5.548060 4.243472 4.677905 6.140171 4.617666 6.701391 5.938069 6.958492 5.080989 7.231833 6.260579 3.956610 4.706731 2.190264 3.773076 3.506974 1.104169 2.779817 6.432316 3.771904 6.865990 7.737375 6.653488 5.887464 7.988569 6.709846 7.797874 8.053051 6.748289 4.266910 2.698634 3.778337 3.817722 4.354259 0.000000 2.633564 4.751848 4.404098 3.523161 4.716876 6.147885 4.600092 6.906037 6.118417 6.574593 4.511214 6.633849 5.501905 3.980726 3.888835 2.193920 3.304602 2.770586 1.103861 3.509676 6.582290 4.015123 7.332051 7.824670 6.645708 6.352207 7.656226 6.174913 7.351747 7.277934 5.741336 4.191551 2.425991 2.545048 3.111345 3.785605 1.794260 0.000000 3.378382 5.083616 6.186018 5.137988 5.663496 7.063892 5.852612 7.909884 7.307445 7.650658 6.054122 7.989796 7.028870 4.637370 5.614744 2.174513 4.936663 2.820212 1.104719 2.803187 7.251672 5.200925 8.146073 8.910111 7.998946 7.424056 8.667757 7.154731 8.734219 8.648832 7.363079 5.676990 3.939506 3.168694 2.617776 3.826203 1.790059 1.788763 0.000000 2.808657 2.402207 7.358056 7.260382 4.096628 4.996936 5.155895 6.072049 6.239368 5.839026 5.949707 6.866162 6.625386 2.829318 6.452026 2.191592 6.303564 2.802078 3.504463 1.100897 4.623243 4.931879 6.015656 7.057346 7.213443 6.432543 6.558145 5.334240 7.566399 7.571907 7.360658 6.749452 5.292099 3.804571 3.188043 2.582750 3.788372 4.357772 3.815041 0.000000 3.463167 3.979375 7.684240 7.103727 5.369974 6.502133 6.124596 7.492279 7.369649 7.289568 6.757949 8.109905 7.588853 4.104364 6.883080 2.174404 6.448308 2.842637 2.796282 1.105528 6.286252 5.652738 7.475861 8.521323 8.289049 7.465708 8.116449 6.743409 8.846349 8.802510 8.181742 6.995492 5.359862 3.852959 2.675700 3.177593 3.135810 3.813003 2.601554 1.794431 0.000000 2.717798 3.544424 7.150276 6.449742 4.321900 5.494451 4.949024 6.210095 6.010692 6.563278 5.884393 7.357904 6.868380 3.325924 6.137713 2.188485 5.576949 3.522041 2.773646 1.104734 5.340319 4.361493 6.070015 7.292175 6.990660 5.937396 7.394683 6.273887 7.917240 8.210607 7.613581 5.880871 4.497698 4.354687 3.855110 3.805094 2.551701 3.786374 3.138444 1.797099 1.789436 0.000000 5.050892 7.089993 2.000081 1.002438 5.783874 6.917526 4.734157 7.115998 5.820102 6.964713 3.809757 6.142432 4.633269 5.971455 2.318336 5.667977 1.972155 6.038141 4.905147 7.054410 7.825752 4.388253 7.852430 7.686191 5.672022 6.122601 8.014500 6.966090 6.528595 6.652839 4.366931 2.717558 2.740951 5.265483 6.643365 6.790919 4.953346 3.930252 5.636226 7.710143 7.619137 7.091992 0.000000 0.3763994 0.3193550 0.2134037 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12691 LenP2D= 40601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.02D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.336525149038 -939.308735271427 0.027789877611 -939.661189141685 -0.352453870259 -939.546403480526 0.114785661160 -939.780925550535 -0.234522070009 -939.815927190671 -0.035001640136 -939.816559940328 -0.000632749657 -939.816663154234 -0.000103213906 -939.816670800381 -0.000007646147 -939.816637815608 0.000032984773 -939.816639292079 -0.000001476471 -939.816638875860 0.000000416219 -939.816639961906 -0.000001086045 -939.816640017108 -0.000000055203 -939.816640019329 -0.000000002221 -939.816640019703 -0.000000000374 -939.816640019735 -0.000000000032 -939.816640019781 -0.000000000046 -939.816640020 18 9.361231900386e+02 -5.704886968984e+03 2.073656474953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. 4.77140097e-01 1.24292964e+00 5.25799158e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009647432 -0.011405393 0.007585767 -0.035620509 0.044015128 -0.030178596 0.039911174 -0.039228269 -0.052401113 0.000305512 -0.022939220 -0.005518043 0.003016852 0.002839599 -0.005626256 -0.013074674 0.003720418 0.005800026 -0.012402965 -0.001731729 0.010131708 -0.002025120 0.009961028 0.004052762 0.006829685 -0.003682706 0.007836082 -0.009480729 0.006975991 -0.006176438 -0.005962637 -0.013856764 0.011680884 0.007694459 0.009458367 -0.007016463 0.011106147 0.004173238 -0.022433443 0.043509045 -0.013534878 0.032526560 -0.032307368 0.032704553 0.044490394 0.005224296 -0.003071889 0.001483744 -0.016937242 -0.002972605 0.004554856 -0.003048338 0.005065500 -0.012601315 -0.000652735 -0.011074248 -0.000881633 -0.008802818 0.012716659 0.000709693 0.006063632 -0.006640228 -0.002906973 0.004648947 0.005456248 -0.008557012 -0.001236221 -0.000858260 -0.000693956 0.000335577 0.001657093 -0.001534057 -0.000192734 -0.001866128 -0.000939353 -0.000894538 -0.000066479 0.000152152 0.001713194 0.000153528 0.001611741 0.002912789 0.000589155 0.003036246 -0.001486341 0.000507844 -0.001373412 -0.000819929 -0.001812670 0.004058732 -0.001385521 -0.004307203 0.005713889 0.001918648 0.008249405 0.003363032 0.019802199 0.007538695 0.003337045 0.004318912 -0.004878663 -0.000180414 -0.006017604 -0.004242968 0.000710254 -0.000734852 0.000155369 0.001767326 -0.000333408 0.002455410 0.005444091 -0.007929896 -0.000750350 -0.002424585 -0.005665609 -0.002519732 -0.001915448 0.000047321 -0.002110611 -0.001128032 -0.004904446 -0.005812253 -0.000624348 0.002622635 -0.002600159 0.005723514 0.000287784 0.003570176 -0.000659606 0.052401113 0.013167324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.840767582309 -939.840795115576 -0.000027533266 -939.840795164991 -0.000000049415 -939.840795318249 -0.000000153258 -939.840795412937 -0.000000094688 -939.840795427001 -0.000000014064 -939.840795427756 -0.000000000755 -939.840795427782 -0.000000000026 -939.840795427800 -0.000000000018 -939.840795428 9 9.352593241676e+02 -5.637838483784e+03 2.040583802106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790156 -18.768005 -18.748625 -18.735953 -14.031084 -10.036575 -9.996950 -9.971636 -9.959421 -9.949753 -9.948482 -9.932246 -9.929666 -9.922373 -9.916771 -9.913558 -9.910634 -9.886973 -9.881482 -9.880795 -0.993600 -0.967226 -0.915274 -0.915041 -0.878351 -0.760465 -0.741315 -0.728590 -0.715343 -0.667825 -0.643201 -0.623542 -0.622210 -0.621474 -0.586877 -0.555920 -0.533616 -0.512919 -0.495447 -0.486077 -0.466627 -0.451235 -0.433466 -0.424695 -0.421665 -0.416355 -0.406642 -0.404584 -0.401986 -0.400192 -0.384448 -0.374159 -0.370595 -0.367398 -0.362425 -0.353279 -0.345015 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0.00047 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13237 0.85932 0.94180 0.92091 1.10090 1.04922 1.26756 0.33859 0.25683 0.48174 1.13249 0.85920 0.96737 0.86642 1.16242 1.15383 1.07283 0.34543 0.35661 0.39593 1.13254 0.85916 0.97316 0.87512 1.01093 1.24288 1.11101 0.36410 0.38657 0.30554 1.13234 0.85948 0.94649 0.90068 1.30448 1.01231 1.12528 0.50132 0.31952 0.34791 1.15918 0.83103 0.81823 0.70693 0.95445 0.95678 1.17690 0.06945 0.10528 0.40718 1.17440 0.81405 0.73529 0.58083 0.89808 0.80191 0.87970 0.08724 0.08172 0.02332 1.17433 0.81391 0.72391 0.70853 0.82184 0.88241 0.89486 0.06328 0.06999 0.13033 1.17430 0.81419 0.72447 0.64550 0.88848 0.87053 0.89978 0.14793 0.13601 0.19124 1.17431 0.81417 0.72396 0.64520 0.89824 0.83430 0.92100 0.16834 0.07262 0.24462 1.17430 0.81419 0.72543 0.63363 0.88499 0.89605 0.87504 0.13102 0.17123 0.11747 1.17440 0.81384 0.75272 0.42341 0.81566 0.88663 0.88537 0.12978 -0.13907 -0.16450 1.17425 0.81421 0.72141 0.66446 0.88999 0.85787 0.93139 0.15372 0.07800 0.17800 1.17449 0.81393 0.75671 0.59964 0.73028 0.91771 0.90773 0.17667 0.07584 0.14435 1.17448 0.81432 0.79718 0.15132 0.86960 0.81249 0.79787 0.06624 0.07366 0.14131 1.17464 0.81376 0.79122 0.38506 0.69032 0.92544 0.84083 0.17540 0.13276 0.07674 1.17463 0.81393 0.75702 0.43860 0.68764 0.86079 0.90458 0.02145 -0.01477 0.00889 1.17431 0.81409 0.73661 0.65979 0.96343 0.74094 0.91835 0.19852 0.07000 0.13153 1.17423 0.81430 0.72475 0.70082 0.91877 0.94858 0.85305 0.21466 0.24014 0.12301 1.17424 0.81423 0.72565 0.70942 0.92718 0.86284 0.92505 0.21483 0.13129 0.22366 1.17423 0.81430 0.72475 0.70049 0.88748 0.93342 0.89914 0.17589 0.21573 0.18684 0.51454 0.21608 0.51866 0.21114 0.51563 0.23906 0.51416 0.27222 0.51488 0.25265 0.51601 0.23981 0.51317 0.27322 0.51111 0.24693 0.50648 0.27098 0.51282 0.26373 0.50925 0.22481 0.50832 0.26972 0.50757 0.22051 0.50905 0.26888 0.50887 0.28178 0.50646 0.22349 0.50948 0.27022 0.50968 0.25453 0.50865 0.28145 0.50612 0.22120 0.50894 0.28126 0.50948 0.27427 0.46723 0.16817 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.349239 -0.312542 -0.261008 -0.449801 -0.185422 -0.076552 -0.283401 -0.492424 -0.496764 -0.423366 0.421733 -0.463294 -0.297341 0.301544 -0.006174 0.347242 -0.407559 -0.712302 -0.708396 -0.712251 0.269379 0.270203 0.245317 0.213616 0.232479 0.244176 0.213605 0.241967 0.222535 0.223458 0.265935 0.221955 0.271922 0.222067 0.209345 0.270050 0.220296 0.235795 0.209903 0.272677 0.209800 0.216241 0.364599 0.00000 5.47584803e-01 1.45968223e+00 4.25586904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3918 3.7101 1.0817 4.1076 -114.8778 -133.5945 -117.7632 19.0618 0.3478 0.3833 7.2007 -11.5160 4.3153 19.0618 0.3478 0.3833 -22.4784 82.1018 10.4491 -2.5483 -9.1819 7.3179 1.3880 13.1725 -13.0629 -9.7833 -3331.0723 -3231.4618 -899.3653 -90.1734 127.5088 -95.7935 138.9033 121.4404 4.7071 -1084.6329 -727.9739 -666.4120 -8.7467 17.8778 -42.1310 0 -939.8407954 7.343E-9 2.812E-5 5.3535097,-8.5618492,3.2083395,14.172002,0.2585861,0.2849604 C01 [X(C15H23N1O4)] 0.5475848 1.4596822 0.4255869 @ -0.000017235 0.000001622 -0.000073262 -0.000001169 -0.000018543 -0.000033092 0.000038116 -0.000024087 -0.000035330 0.000025134 0.000004941 0.000015533 0.000100636 0.000076339 0.000066340 -0.000072801 -0.000046448 -0.000004443 0.000028284 -0.000032915 0.000036035 -0.000038059 0.000032724 0.000006841 -0.000000066 -0.000032534 -0.000017110 0.000030611 0.000028581 -0.000007461 0.000027617 -0.000031377 -0.000020248 -0.000041646 -0.000027030 0.000010063 0.000030347 0.000007761 0.000018945 -0.000091262 -0.000017451 0.000027152 -0.000083227 0.000054227 -0.000042323 -0.000011770 -0.000007340 0.000065877 0.000025009 -0.000030414 0.000075788 0.000040610 -0.000015893 0.000010071 -0.000002159 0.000011909 -0.000038052 -0.000008109 -0.000026271 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AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000180353 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15095.inp" -scrdir="/scratch/" chk=000180353-Freq.chk nprocshared=4 mem=3GB #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 000180353 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000083 0.063040 0.017949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.1545796836 246 572 246 76 76 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 43 43 43 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377316 0.000000 4.627327 6.156661 0.000000 4.656771 6.850546 2.636332 0.000000 2.287409 2.331245 4.745003 5.529254 0.000000 3.694950 2.871054 5.601311 6.764341 1.481930 0.000000 2.760919 3.711124 3.806058 4.457597 1.480129 2.434349 0.000000 4.580268 4.234621 5.915793 6.892258 2.358585 1.553511 2.507029 0.000000 4.187976 4.679275 4.840759 5.543297 2.386177 2.486962 1.571796 1.564994 0.000000 4.407967 3.480980 5.322728 7.034180 2.499724 1.551325 3.191183 2.609473 3.370553 0.000000 3.307354 4.366996 2.435758 3.848441 2.486548 3.231139 1.536823 3.508497 2.594586 3.258083 0.000000 4.891605 4.630757 4.331728 6.363985 3.158805 2.634974 3.142615 3.094609 3.269379 1.554812 2.598070 0.000000 4.221977 4.690084 2.824938 4.902714 3.051475 3.247737 2.555719 3.667175 3.186618 2.633762 1.372714 1.515784 0.000000 1.405862 1.264184 5.125205 5.685189 1.378358 2.499349 2.553688 3.644044 3.713148 3.277903 3.285172 4.106042 3.871492 0.000000 3.654225 5.287123 1.274408 2.456249 3.677263 4.659246 2.621426 4.897535 3.747294 4.683998 1.492415 3.911853 2.448363 4.148087 0.000000 1.528348 2.914596 5.534443 5.261341 3.721302 5.023528 4.282677 6.028782 5.707967 5.638745 4.675243 6.205235 5.513212 2.536307 4.755210 0.000000 3.578534 5.669976 2.397310 1.445351 4.146758 5.370901 3.024850 5.466293 4.142882 5.763894 2.621765 5.214232 3.853400 4.449040 1.535072 4.506502 0.000000 2.503177 3.064620 5.642700 5.869493 4.312031 5.404282 5.015953 6.652622 6.486561 5.629214 5.050396 6.191942 5.567200 3.070567 5.140088 1.541681 5.247900 0.000000 2.388348 4.370784 5.310153 4.381182 4.645727 6.079648 4.755409 6.863468 6.213219 6.698941 4.993634 6.990309 6.020554 3.732606 4.621435 1.538890 3.970931 2.543982 0.000000 2.505965 3.052246 6.964684 6.537336 4.291604 5.431882 5.079811 6.389036 6.285236 6.291386 5.809353 7.122676 6.650847 3.062471 6.070840 1.542130 5.710314 2.567801 2.543572 0.000000 3.996534 2.557207 6.574084 7.623558 2.109350 1.102953 3.346535 2.222542 3.392855 2.168091 4.247363 3.552688 4.268166 2.645771 5.622341 5.125141 6.233756 5.473594 6.351803 5.249917 0.000000 2.479707 4.006165 3.946497 3.900267 2.105660 3.320218 1.099534 3.315414 2.215309 4.228156 2.177158 4.215312 3.442123 2.764073 2.674413 3.898651 2.474697 4.898341 4.103454 4.652671 4.068142 0.000000 4.913799 4.448717 6.824156 7.514921 2.873818 2.185199 3.174412 1.103164 2.204158 3.483924 4.414855 4.171987 4.723851 3.976072 5.723195 6.276520 6.074220 7.045711 7.137454 6.380840 2.382190 3.729304 0.000000 5.559298 5.065794 6.319832 7.563592 3.292907 2.212285 3.343381 1.104518 2.230073 2.696667 4.023379 2.966936 3.855009 4.574910 5.440069 7.011147 6.181303 7.511198 7.857361 7.423404 2.819395 4.242655 1.781919 0.000000 4.972947 5.546084 4.570656 5.526013 3.236784 3.194547 2.214233 2.228703 1.102794 3.657377 2.609817 3.092224 2.960278 4.569262 3.655813 6.496562 4.239454 7.169198 6.894652 7.222144 4.193751 2.889871 3.006763 2.403734 0.000000 4.523170 5.209683 5.466417 5.689154 3.034534 3.292563 2.207390 2.209143 1.102875 4.388946 3.406153 4.371906 4.200839 4.218725 4.301968 5.979329 4.325115 6.966480 6.349442 6.398385 4.011298 2.345232 2.340440 2.908400 1.778239 0.000000 5.418924 4.180585 6.315354 8.102568 3.435651 2.169838 4.157673 2.948043 4.028701 1.108126 4.285259 2.166512 3.537898 4.191930 5.725823 6.603859 6.824975 6.545186 7.737270 7.126943 2.433458 5.201835 3.686673 2.691906 4.242187 4.998005 0.000000 4.118996 2.960759 5.342120 7.074494 2.701935 2.165085 3.619678 3.531624 4.179065 1.105885 3.538540 2.190449 2.930691 3.001813 4.804301 5.133883 5.890766 4.871509 6.291107 5.827986 2.487792 4.544982 4.308503 3.766498 4.543791 5.165420 1.778260 0.000000 5.558711 5.370009 4.796358 6.706162 3.612120 2.910087 3.353337 2.789349 2.956615 2.182548 3.010854 1.113092 2.137981 4.775178 4.318200 6.971298 5.525591 7.123996 7.689945 7.812993 3.855261 4.418993 3.859885 2.355688 2.527506 4.003793 2.468346 3.097183 0.000000 5.700755 5.284537 4.716194 7.009944 4.136184 3.551256 4.196270 4.103294 4.358890 2.166579 3.442800 1.105571 2.139403 4.916488 4.568663 6.895984 5.989927 6.661310 7.702641 7.868927 4.325659 5.244133 5.156234 3.819688 4.083631 5.459038 2.439441 2.497195 1.763032 0.000000 4.906482 5.501543 2.385668 4.851968 4.068180 4.308809 3.519147 4.743452 4.190874 3.504738 2.093897 2.236216 1.100250 4.723202 2.549737 6.049168 4.080920 5.927090 6.416994 7.321033 5.293260 4.270172 5.810951 4.841426 3.813588 5.160339 4.316413 3.631480 2.829854 2.368000 0.000000 4.100078 6.087550 3.113462 2.103662 4.286206 5.400968 2.967405 5.182857 3.712163 5.958697 2.896111 5.391268 4.163311 4.825870 2.167359 5.172096 1.112388 6.084604 4.687618 6.191044 6.287025 2.327094 5.701551 5.873080 3.750605 3.674736 6.954348 6.271989 5.485952 6.260938 4.521953 0.000000 2.677483 4.937816 3.128857 2.098965 3.725570 5.109188 2.906055 5.381887 4.221091 5.667819 2.883028 5.413407 4.175130 3.748762 2.167953 3.487249 1.107894 4.390673 2.931536 4.639379 5.828501 2.155510 5.871439 6.236370 4.588063 4.350845 6.751199 5.678520 5.834477 6.238130 4.554599 1.795531 0.000000 2.709224 3.556207 4.778108 5.248269 4.349653 5.440842 4.831584 6.656212 6.357152 5.441018 4.538262 5.747774 4.965368 3.332283 4.465529 2.187176 4.742316 1.104642 2.776679 3.521336 5.701387 4.791634 7.203639 7.436006 6.891643 6.932256 6.410269 4.683062 6.718031 6.129033 5.156169 5.686940 4.050615 0.000000 3.461147 3.992979 6.453500 6.463417 5.387902 6.479821 6.068895 7.728457 7.548828 6.703665 6.088424 7.271157 6.617465 4.112434 6.039512 2.174756 6.021747 1.105515 2.793973 2.846940 6.484581 5.863662 8.075065 8.602060 8.240260 7.977202 7.591152 5.902622 8.218426 7.695280 6.905738 6.894339 5.133839 1.789289 0.000000 2.809910 2.421095 6.118458 6.665591 4.123475 4.972024 5.098240 6.355926 6.449060 5.119488 5.212338 5.894659 5.535544 2.842658 5.584840 2.191618 5.889936 1.101027 3.505124 2.799380 4.881699 5.170723 6.725770 7.155838 7.166126 7.006537 5.921840 4.266351 6.854191 6.304958 5.972398 6.656209 5.078217 1.797214 1.794302 0.000000 2.613695 4.733414 5.548060 4.243473 4.677905 6.140171 4.617667 6.701391 5.938068 6.958492 5.080990 7.231833 6.260579 3.956610 4.706732 2.190264 3.773076 3.506974 1.104170 2.779817 6.432316 3.771904 6.865990 7.737375 6.653488 5.887465 7.988569 6.709847 7.797874 8.053051 6.748290 4.266910 2.698634 3.778338 3.817723 4.354259 0.000000 2.633563 4.751847 4.404098 3.523161 4.716875 6.147884 4.600092 6.906037 6.118416 6.574593 4.511214 6.633849 5.501904 3.980725 3.888835 2.193920 3.304602 2.770586 1.103861 3.509676 6.582290 4.015122 7.332051 7.824669 6.645707 6.352207 7.656226 6.174912 7.351747 7.277934 5.741335 4.191551 2.425991 2.545048 3.111346 3.785605 1.794260 0.000000 3.378382 5.083616 6.186018 5.137988 5.663496 7.063891 5.852612 7.909885 7.307445 7.650658 6.054123 7.989796 7.028870 4.637370 5.614745 2.174513 4.936663 2.820213 1.104719 2.803187 7.251672 5.200925 8.146074 8.910112 7.998946 7.424057 8.667757 7.154732 8.734220 8.648833 7.363080 5.676990 3.939507 3.168694 2.617777 3.826203 1.790059 1.788763 0.000000 2.808657 2.402207 7.358056 7.260383 4.096629 4.996936 5.155895 6.072050 6.239368 5.839026 5.949708 6.866162 6.625386 2.829318 6.452026 2.191593 6.303565 2.802077 3.504464 1.100897 4.623243 4.931879 6.015656 7.057346 7.213443 6.432544 6.558146 5.334241 7.566399 7.571907 7.360659 6.749452 5.292099 3.804571 3.188044 2.582750 3.788372 4.357772 3.815042 0.000000 3.463166 3.979375 7.684239 7.103727 5.369974 6.502133 6.124596 7.492279 7.369648 7.289568 6.757949 8.109905 7.588853 4.104364 6.883080 2.174404 6.448308 2.842636 2.796282 1.105527 6.286251 5.652737 7.475862 8.521323 8.289048 7.465708 8.116449 6.743409 8.846349 8.802510 8.181742 6.995492 5.359861 3.852958 2.675700 3.177592 3.135810 3.813003 2.601554 1.794431 0.000000 2.717798 3.544424 7.150276 6.449742 4.321900 5.494450 4.949024 6.210096 6.010692 6.563277 5.884394 7.357904 6.868379 3.325923 6.137713 2.188485 5.576950 3.522040 2.773646 1.104733 5.340319 4.361493 6.070015 7.292175 6.990659 5.937397 7.394683 6.273887 7.917240 8.210607 7.613582 5.880871 4.497699 4.354687 3.855110 3.805093 2.551702 3.786374 3.138445 1.797098 1.789435 0.000000 5.050892 7.089993 2.000081 1.002437 5.783874 6.917526 4.734157 7.115998 5.820101 6.964713 3.809757 6.142433 4.633269 5.971456 2.318337 5.667977 1.972155 6.038142 4.905147 7.054410 7.825752 4.388254 7.852430 7.686191 5.672022 6.122602 8.014500 6.966090 6.528596 6.652838 4.366931 2.717558 2.740952 5.265483 6.643365 6.790919 4.953346 3.930251 5.636226 7.710144 7.619137 7.091992 0.000000 C15H23NO4 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,12,10,13,8,9,17,6,11,7,15,14,16,5,4,3,2,1/E:(1,2,3)/CRV:6.3,11.3,13.3,14.3,18.1,19.1/rA:43OO1O1ONCCCCCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s10;s11s12;s1s2s5;s3s11;s1;s4s15;s16;s16;s16;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3763995 0.3193549 0.2134037 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= 13861 NPrTT= 69867 LenC2= 12691 LenP2D= 40601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.02D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -939.364079259705 -939.507418619274 -0.143339359569 -939.600788910276 -0.093370291002 -938.797891702598 0.802897207678 -939.782236524584 -0.984344821986 -939.836523601635 -0.054287077051 -939.840496814730 -0.003973213095 -939.840692213173 -0.000195398443 -939.840730714488 -0.000038501315 -939.840739383968 -0.000008669480 -939.840813530363 -0.000074146395 -939.840816004704 -0.000002474341 -939.840814172988 0.000001831716 -939.840816690504 -0.000002517516 -939.840816763709 -0.000000073205 -939.840816767308 -0.000000003599 -939.840816767970 -0.000000000662 -939.840816768027 -0.000000000057 -939.840816768054 -0.000000000027 -939.840816768 19 9.352591362732e+02 -5.637838116542e+03 2.040583583817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 830000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.55D+02 5.77D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.20D+02 2.40D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.94D-01 4.01D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.85D-05 5.38D-04. 70 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.66D-09 6.45D-06. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.91D-13 1.06D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.37D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 594 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.200 -17.696 184.762 8.327 -2.948 153.017 314.513 -36.628 324.239 26.248 -14.063 277.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7101S Fri Oct 6 03:52:36 2017 -18.79017 -18.76801 -18.74865 -18.73597 -14.03112 -10.03660 -9.99695 -9.97164 -9.95940 -9.94976 -9.94849 -9.93223 -9.92965 -9.92237 -9.91676 -9.91356 -9.91063 -9.88697 -9.88147 -9.88079 -0.99361 -0.96723 -0.91528 -0.91505 -0.87836 -0.76046 -0.74131 -0.72859 -0.71534 -0.66783 -0.64320 -0.62354 -0.62221 -0.62147 -0.58688 -0.55592 -0.53362 -0.51292 -0.49545 -0.48607 -0.46663 -0.45123 -0.43347 -0.42470 -0.42167 -0.41636 -0.40665 -0.40459 -0.40199 -0.40019 -0.38445 -0.37416 -0.37060 -0.36740 -0.36242 -0.35328 -0.34501 -0.34259 -0.34020 -0.33412 -0.32935 -0.32558 -0.32025 -0.31831 -0.30735 -0.30267 -0.30133 -0.28882 -0.28757 -0.27800 -0.24355 -0.24226 -0.22615 -0.21686 -0.21134 -0.20477 -0.10705 -0.00975 -0.00020 0.04300 0.05524 0.06110 0.07144 0.07860 0.08559 0.09353 0.10529 0.10742 0.11143 0.11607 0.11972 0.12351 0.12474 0.12720 0.13105 0.13612 0.14181 0.14753 0.15238 0.15666 0.16084 0.16849 0.17040 0.17415 0.17630 0.18150 0.18411 0.19649 0.19972 0.20232 0.20677 0.21046 0.21655 0.22219 0.23276 0.23626 0.23983 0.25305 0.25914 0.26255 0.26825 0.27422 0.28015 0.28325 0.28657 0.29079 0.29494 0.30256 0.31026 0.31704 0.32109 0.32210 0.32993 0.33858 0.34500 0.36687 0.37039 0.37442 0.37528 0.38124 0.38671 0.39042 0.39670 0.40155 0.41041 0.41231 0.43062 0.43910 0.44662 0.45088 0.45378 0.46489 0.47383 0.48992 0.49333 0.50289 0.51852 0.52054 0.52871 0.53235 0.55034 0.56784 0.57070 0.59235 0.61256 0.62068 0.65377 0.66941 0.68000 0.70324 0.71392 0.75552 0.76412 0.77714 0.79826 0.82257 0.83704 0.85089 0.85573 0.87357 0.89382 0.90288 0.91166 0.93179 0.93723 0.94367 0.95388 0.95780 0.97537 0.98629 0.98952 0.99321 1.00306 1.01549 1.03217 1.04578 1.06869 1.08024 1.08424 1.09832 1.11919 1.12142 1.13411 1.14211 1.14720 1.15561 1.17785 1.18227 1.20162 1.21629 1.22123 1.22532 1.25376 1.25926 1.26442 1.28918 1.33632 1.39912 1.43527 1.45990 1.49238 1.58501 1.65018 1.70576 1.73714 1.81320 22.34738 22.39164 22.48775 22.50744 22.56944 22.57372 22.59849 22.61973 22.63032 22.63701 22.64937 22.65230 22.66369 22.69104 22.73967 31.52991 41.51459 41.53412 41.56601 41.57999 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.349075 -0.312355 -0.260985 -0.449723 -0.185596 -0.076509 -0.282640 -0.492545 -0.496884 -0.423092 0.421604 -0.463585 -0.297254 0.301046 -0.006295 0.347011 -0.407722 -0.712198 -0.708367 -0.711933 0.269398 0.270078 0.245334 0.213638 0.232442 0.244148 0.213537 0.241925 0.222592 0.223488 0.265949 0.221995 0.271970 0.222057 0.209322 0.270091 0.220273 0.235790 0.209882 0.272622 0.209743 0.216190 0.364634 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 O O O O N C C C C C C C C C C C C C C C -0.349075 -0.312355 -0.260985 -0.085089 -0.185596 0.192889 -0.012563 -0.033573 -0.020294 0.032370 0.421604 -0.017505 -0.031305 0.301046 -0.006295 0.347011 0.086242 -0.010728 -0.042422 -0.013379 0.00000 1.17635546e+00 -9.95677874e-01 -4.85973981e-01 1.99200423e+02 -1.76964601e+01 1.84762114e+02 8.32726182e+00 -2.94838683e+00 1.53016780e+02 -14.8821 -7.5219 0.0006 0.0007 0.0007 10.2451 26.9651 36.5590 46.8561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1814 36.4846 46.7317 55.4375 79.8117 113.0536 127.0975 138.5909 152.2861 164.2735 188.8929 201.9995 230.5913 240.8349 241.9836 259.4222 264.5552 285.7338 309.7877 315.8952 335.4309 344.4010 379.6092 395.9004 407.1591 434.7456 439.1261 457.8151 471.5338 498.1024 526.0015 567.7508 636.8570 689.2647 703.8496 711.9498 733.1998 744.1903 753.7064 790.2915 817.3938 834.0847 845.5971 874.3302 888.7162 904.9164 913.8815 919.2756 942.9665 954.6060 968.8847 996.1835 1001.4023 1011.8988 1030.5889 1031.2135 1035.4682 1044.1923 1071.8202 1081.4514 1128.9808 1147.2906 1162.0547 1169.9069 1194.1627 1195.8051 1209.8113 1216.2882 1242.4509 1245.8817 1255.4519 1258.4387 1265.0778 1273.4201 1299.2749 1304.2704 1319.1308 1329.8616 1349.8780 1358.0752 1370.6131 1374.2794 1378.4554 1382.4399 1390.5331 1399.7124 1446.4887 1457.0319 1458.2177 1459.4677 1466.8957 1469.4959 1473.4382 1475.8317 1482.0083 1493.3682 1503.1701 1549.5978 1617.8303 1633.7186 2941.2676 2946.2153 2987.9406 2988.0792 2988.2578 2994.0415 3009.3027 3013.4323 3028.6961 3033.8271 3053.3705 3055.6681 3067.8789 3078.8795 3081.7739 3083.2099 3092.5809 3094.5399 3096.0535 3099.8540 3115.1722 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