Gaussian 09 GINC-KIMIK2124 CBGUSER 000069929 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15402.inp" -scrdir="/scratch/" chk=000069929.chk nprocshared=8 mem=31GB #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 000069929 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 11 18 14 19 11 14 6 7 8 9 22 23 10 24 25 11 26 27 14 28 29 12 13 15 30 16 31 17 32 17 33 34 20 35 36 21 37 38 39 40 41 42 43 44 1.3672 1.4313 1.3663 1.4313 1.2236 1.2232 1.4577 1.4641 1.4641 1.5259 1.0985 1.0983 1.5057 1.0986 1.0966 1.5084 1.0966 1.0972 1.5122 1.0967 1.0948 1.395 1.3949 1.3949 1.0864 1.395 1.0867 1.3949 1.0861 1.3947 1.0862 1.0861 1.5138 1.0957 1.0957 1.5139 1.0957 1.0957 1.0936 1.095 1.095 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 11 11 26 6 6 6 14 14 28 7 7 12 1 1 3 10 10 15 10 10 16 2 2 4 12 12 17 13 13 17 15 15 16 1 1 1 20 20 35 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 13 13 3 8 8 15 30 30 16 31 31 4 9 9 17 32 32 17 33 33 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.527 115.498 110.6242 110.6376 110.2632 110.3348 111.7161 110.9574 111.1147 106.897 105.6244 111.8695 110.6483 111.6718 110.7759 105.3969 106.2242 108.9705 112.2851 111.1868 105.601 110.7294 107.9358 111.8518 109.8007 111.2967 107.8322 107.1779 108.7524 120.0087 119.998 119.9932 125.6739 108.586 125.74 119.9978 121.988 118.0032 120.0051 120.6908 119.304 125.8967 108.8709 125.2324 119.9987 120.0199 119.9809 119.9985 120.003 119.9985 120.0067 119.9927 120.0006 109.0141 109.4528 109.4623 109.7459 109.7512 109.4003 109.0027 109.461 109.4713 109.7459 109.7501 109.3955 110.9568 110.6008 110.6026 108.8507 108.8463 106.8698 110.6046 110.6024 110.9509 106.8801 108.8434 108.846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 13 13 7 7 12 12 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 18 18 18 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 8 20 35 36 4 9 21 37 38 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 14 28 29 14 28 29 14 28 29 12 13 12 13 12 13 1 3 1 3 1 3 2 4 2 4 2 4 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -0.0077 179.9389 -179.9942 -59.9485 59.9479 -0.002 -179.9599 179.9976 59.9538 -59.9473 81.618 -42.516 -160.096 -155.8909 79.9751 -37.6048 -157.2862 78.6779 -39.4236 80.0044 -44.0316 -162.133 77.2877 -166.0831 -45.0331 -160.0108 -43.3815 77.6685 178.8899 59.2167 -61.2523 -56.6305 -176.3036 63.2274 58.1438 -61.5293 178.0017 29.9972 -149.9776 153.9617 -26.0131 -91.5549 88.4702 -150.5576 29.389 88.6241 -91.4292 -27.9615 151.9852 178.8728 -1.0854 -60.3037 119.7381 56.6271 -123.3311 -179.9803 1.2513 -0.0055 -178.7739 179.9872 -0.1208 0.0124 179.9044 -0.0023 -179.7262 178.8146 -0.9093 -0.0115 179.9518 -179.905 0.0582 0.0032 -179.9224 179.7272 -0.1985 0.0037 179.9293 -179.9595 -0.0339 179.9949 59.0916 -59.106 60.1303 -60.773 -178.9706 -60.1256 178.971 60.7735 -59.1025 59.11 -179.9953 60.7652 178.9778 -60.1275 -178.9854 -60.7728 60.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12370 LenP2D= 37917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00136 0.00197 0.00289 0.00582 0.00584 0.00667 0.00865 0.00881 0.01043 0.01271 0.01504 0.01606 0.02130 0.02145 0.02156 0.02156 0.02157 0.02158 0.02158 0.02167 0.02222 0.02284 0.03662 0.03956 0.04316 0.04379 0.04791 0.05022 0.05241 0.05450 0.05526 0.05562 0.05581 0.05674 0.05688 0.05806 0.05815 0.05837 0.06479 0.06604 0.09252 0.09348 0.10036 0.10237 0.10760 0.11334 0.12825 0.13090 0.13569 0.13593 0.13636 0.13820 0.15546 0.15993 0.15998 0.15999 0.16000 0.16000 0.16002 0.16007 0.16020 0.16068 0.16156 0.20180 0.20580 0.21324 0.21896 0.21949 0.21990 0.22000 0.22111 0.22664 0.23495 0.23528 0.24238 0.24627 0.25032 0.25073 0.25079 0.25608 0.26457 0.29611 0.30294 0.30828 0.30981 0.31434 0.31864 0.32208 0.33823 0.33878 0.33943 0.34033 0.34067 0.34128 0.34141 0.34164 0.34167 0.34182 0.34206 0.34241 0.34245 0.34281 0.34368 0.34404 0.34446 0.34871 0.35218 0.35242 0.35262 0.35270 0.35765 0.36562 0.37147 0.40461 0.40827 0.42273 0.42530 0.46267 0.46434 0.46563 0.48259 0.50719 0.51542 0.89021 0.93977 RFO step: Lambda=-8.31634885D-09. 1 2 0.00142087 0.00000064 0.00000020 0.00000005 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 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 2.63837 2.82844 2.64259 2.82747 2.36356 2.37151 2.79315 2.78466 2.75701 2.91778 2.10355 2.08494 2.88915 2.11606 2.09469 2.89564 2.09076 2.11162 2.86511 2.09135 2.08849 2.67985 2.67722 2.66888 2.07127 2.67205 2.07455 2.67448 2.07145 2.67194 2.07129 2.07105 2.88169 2.08829 2.08840 2.88242 2.08854 2.08861 2.08878 2.08506 2.08505 2.08524 2.08511 2.08897 2.02806 2.02597 2.01520 2.02993 2.01655 1.93768 1.94782 1.91216 1.92104 1.89063 1.85172 1.98297 1.96575 1.86384 1.90168 1.89536 1.84778 1.96342 1.90561 1.99819 1.86474 1.87342 1.85067 1.96187 1.88100 1.95052 1.90271 1.90619 1.85796 2.10592 2.10027 2.07637 2.15358 1.90834 2.22126 2.10236 2.06695 2.11381 2.10616 2.08667 2.09036 2.14288 1.93649 2.20372 2.09943 2.09063 2.09313 2.09539 2.09270 2.09508 2.08661 2.09892 2.09764 1.86361 1.88897 1.88938 1.96637 1.96550 1.88722 1.86258 1.89128 1.89078 1.96601 1.96542 1.88522 1.91593 1.93663 1.93596 1.89105 1.89132 1.89174 1.93612 1.93499 1.91742 1.89083 1.89157 1.89172 0.01898 -3.12309 3.13691 -1.02507 1.01653 -0.03300 3.09529 -3.12606 1.03565 -1.00557 1.56167 -0.58852 -2.63407 -2.27486 1.85814 -0.18741 -2.68151 1.42874 -0.59235 1.14962 -1.02331 -3.04440 1.20219 -3.01398 -0.94271 -2.63488 -0.56786 1.50341 3.12719 1.03015 -1.00537 -0.99049 -3.08753 1.16014 1.02693 -1.07011 -3.10563 0.61495 -2.56500 2.82203 -0.35793 -1.45620 1.64703 -3.05639 0.08470 1.13592 -2.00618 -0.84297 2.29812 2.87709 -0.27838 -1.32167 1.80605 0.70184 -2.45363 3.09519 -0.05928 -0.00856 3.12015 -3.09202 0.04995 0.01186 -3.12935 0.00014 -3.14142 -3.12823 0.01340 -0.00671 3.14105 3.13450 -0.00093 0.00513 3.14102 -3.13650 -0.00061 -0.00186 -3.13776 3.13355 -0.00235 -3.13861 1.05484 -1.04896 1.07315 -1.01658 -3.12038 -1.06719 3.12626 1.02247 -1.05458 1.04708 3.13757 1.01881 3.12047 -1.07222 -3.12702 -1.02536 1.06514 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00013 0.00011 0.00010 0.00008 0.00007 -0.00059 -0.00056 -0.00068 -0.00064 -0.00060 -0.00056 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00011 -0.00006 -0.00005 -0.00007 0.00005 0.00003 0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00007 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00014 0.00006 0.00013 0.00008 -0.00008 0.00007 0.00001 -0.00002 -0.00006 0.00007 0.00001 0.00006 -0.00007 -0.00005 -0.00003 0.00004 0.00008 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00008 -0.00004 -0.00006 0.00006 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00057 -0.00060 -0.00057 -0.00005 -0.00002 -0.00012 -0.00010 -0.00013 0.00033 0.00031 0.00040 0.00082 0.00080 0.00089 0.00051 0.00054 0.00052 0.00005 0.00008 0.00007 0.00023 0.00027 0.00027 0.00072 0.00077 0.00076 -0.00111 -0.00104 -0.00114 -0.00115 -0.00108 -0.00118 -0.00123 -0.00116 -0.00126 -0.00062 -0.00064 -0.00061 -0.00063 -0.00071 -0.00072 0.00011 0.00008 0.00001 -0.00002 0.00008 0.00005 0.00051 0.00054 0.00044 0.00047 0.00046 0.00049 -0.00001 0.00006 0.00001 0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00019 -0.00018 -0.00016 -0.00015 -0.00015 -0.00013 -0.00018 -0.00018 -0.00016 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00017 -0.00012 -0.00014 -0.00014 2.63841 2.82847 2.64262 2.82749 2.36353 2.37147 2.79310 2.78459 2.75695 2.91775 2.10353 2.08497 2.88919 2.11607 2.09469 2.89567 2.09076 2.11162 2.86515 2.09135 2.08849 2.67983 2.67722 2.66890 2.07127 2.67204 2.07455 2.67447 2.07144 2.67195 2.07129 2.07105 2.88169 2.08828 2.08839 2.88242 2.08853 2.08860 2.08877 2.08507 2.08505 2.08524 2.08511 2.08896 2.02804 2.02596 2.01534 2.02999 2.01668 1.93776 1.94773 1.91223 1.92105 1.89061 1.85166 1.98304 1.96575 1.86390 1.90161 1.89530 1.84776 1.96346 1.90568 1.99817 1.86471 1.87338 1.85064 1.96186 1.88096 1.95060 1.90267 1.90613 1.85802 2.10597 2.10022 2.07637 2.15359 1.90835 2.22125 2.10235 2.06699 2.11378 2.10616 2.08667 2.09035 2.14290 1.93642 2.20378 2.09944 2.09062 2.09313 2.09539 2.09271 2.09507 2.08661 2.09893 2.09763 1.86360 1.88895 1.88938 1.96635 1.96550 1.88726 1.86258 1.89126 1.89078 1.96601 1.96541 1.88525 1.91593 1.93663 1.93597 1.89104 1.89133 1.89172 1.93613 1.93499 1.91742 1.89081 1.89157 1.89172 0.01896 -3.12314 3.13634 -1.02568 1.01595 -0.03305 3.09527 -3.12618 1.03556 -1.00570 1.56200 -0.58820 -2.63367 -2.27404 1.85894 -0.18653 -2.68100 1.42928 -0.59183 1.14968 -1.02323 -3.04433 1.20242 -3.01371 -0.94244 -2.63415 -0.56710 1.50417 3.12608 1.02910 -1.00651 -0.99164 -3.08862 1.15896 1.02570 -1.07128 -3.10689 0.61433 -2.56564 2.82141 -0.35855 -1.45691 1.64631 -3.05628 0.08478 1.13593 -2.00619 -0.84289 2.29817 2.87760 -0.27784 -1.32122 1.80653 0.70230 -2.45314 3.09518 -0.05923 -0.00856 3.12022 -3.09200 0.04996 0.01186 -3.12936 0.00013 -3.14143 -3.12830 0.01332 -0.00673 3.14104 3.13449 -0.00093 0.00512 3.14102 -3.13651 -0.00061 -0.00184 -3.13775 3.13357 -0.00234 -3.13880 1.05465 -1.04912 1.07300 -1.01673 -3.12051 -1.06737 3.12608 1.02231 -1.05471 1.04693 3.13743 1.01866 3.12030 -1.07239 -3.12714 -1.02550 1.06500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.005342 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.688483e-08 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 11 18 14 19 11 14 6 7 8 9 22 23 10 24 25 11 26 27 14 28 29 12 13 15 30 16 31 17 32 17 33 34 20 35 36 21 37 38 39 40 41 42 43 44 1.3962 1.4967 1.3984 1.4962 1.2507 1.255 1.4781 1.4736 1.4589 1.544 1.1131 1.1033 1.5289 1.1198 1.1085 1.5323 1.1064 1.1174 1.5162 1.1067 1.1052 1.4181 1.4167 1.4123 1.0961 1.414 1.0978 1.4153 1.0962 1.4139 1.0961 1.096 1.5249 1.1051 1.1051 1.5253 1.1052 1.1052 1.1053 1.1034 1.1034 1.1035 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 5 11 11 26 6 6 6 14 14 28 7 7 12 1 1 3 10 10 15 10 10 16 2 2 4 12 12 17 13 13 17 15 15 16 1 1 1 20 20 35 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 13 13 3 8 8 15 30 30 16 31 31 4 9 9 17 32 32 17 33 33 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.1995 116.0796 115.4623 116.3067 115.5398 111.0207 111.6017 109.5585 110.0673 108.325 106.096 113.6161 112.6289 106.7899 108.9581 108.596 105.8702 112.4958 109.1831 114.4881 106.8417 107.339 106.0355 112.4069 107.7731 111.7566 109.0172 109.2169 106.4533 120.6601 120.3368 118.9673 123.3913 109.3399 127.2688 120.4561 118.4273 121.1125 120.6738 119.5575 119.7687 122.778 110.9529 126.2641 120.2887 119.784 119.9273 120.0568 119.9028 120.0395 119.554 120.2595 120.1857 106.7768 108.2298 108.2536 112.6646 112.6147 108.1298 106.7182 108.3622 108.3334 112.6442 112.6103 108.015 109.7744 110.9607 110.9222 108.3489 108.3648 108.3889 110.9315 110.867 109.8598 108.3365 108.3791 108.3874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 11 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 13 13 7 7 12 12 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 18 18 18 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 8 20 35 36 4 9 21 37 38 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 14 28 29 14 28 29 14 28 29 12 13 12 13 12 13 1 3 1 3 1 3 2 4 2 4 2 4 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 1.0875 -178.9399 179.732 -58.7325 58.2426 -1.8909 177.3469 -179.1101 59.3385 -57.6151 89.4771 -33.7195 -150.9211 -130.3398 106.4636 -10.738 -153.6393 81.861 -33.9392 65.8685 -58.6312 -174.4314 68.8803 -172.6884 -54.0132 -150.9674 -32.5362 86.1391 179.1748 59.023 -57.6034 -56.7508 -176.9027 66.471 58.8389 -61.313 -177.9393 35.2342 -146.9637 161.6902 -20.5077 -83.4342 94.3679 -175.1183 4.853 65.0833 -114.9454 -48.2988 131.6724 164.845 -15.9498 -75.7259 103.4793 40.2124 -140.5824 177.3412 -3.3967 -0.4907 178.7715 -177.1595 2.8622 0.6795 -179.2988 0.0078 -179.9899 -179.2343 0.768 -0.3847 179.9687 179.5935 -0.0531 0.2939 179.9674 -179.7085 -0.0349 -0.1068 -179.7806 179.5393 -0.1345 -179.8293 60.4377 -60.1009 61.4872 -58.2458 -178.7844 -61.1453 179.1217 58.5831 -60.4231 59.993 179.7697 58.3734 178.7895 -61.4338 -179.165 -58.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.147682 0.000000 2.306043 5.935206 0.000000 5.896768 2.307164 5.427072 0.000000 3.546671 4.792292 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7.198569 7.623470 7.283013 4.360881 4.348596 2.514425 2.513676 0.000000 2.120444 7.467397 2.701005 6.412438 5.091309 5.257303 6.458248 4.119388 5.797065 6.876431 2.711457 6.545570 7.978645 6.445279 7.399570 8.697894 8.441327 1.105076 8.382617 2.201200 9.500306 6.152118 4.469078 6.884413 7.157013 4.633332 4.247225 5.148552 6.686265 5.849563 8.449073 7.449772 9.623741 9.208763 0.000000 2.120795 8.003221 2.707838 7.361301 5.118525 5.707912 6.296984 4.106187 6.154869 6.307096 2.708319 5.721365 7.322201 7.109351 6.292481 7.781691 7.319966 1.105134 9.107529 2.200630 10.064137 6.695161 5.210850 6.838595 7.076761 4.230856 4.555817 5.378673 6.830141 5.109430 7.957795 6.194111 8.694806 7.950482 1.789568 0.000000 8.883126 2.121804 7.110917 2.693101 6.436914 5.097282 6.964775 7.547809 4.126078 8.157792 7.691980 8.333131 9.304968 2.716904 9.589789 10.446818 10.578458 9.478583 1.105205 10.826389 2.201392 4.934923 5.284187 7.434194 6.236767 8.483022 7.766423 4.718399 4.306057 7.631358 9.427995 9.914691 11.349720 11.562652 8.864133 9.682050 0.000000 8.309519 2.121461 6.401076 2.692592 6.485566 5.189979 7.318690 7.404950 4.089733 8.410181 7.187892 8.342425 9.698684 2.704004 9.562122 10.767882 10.710014 8.641031 1.105243 10.013389 2.201003 5.377457 5.131951 7.928994 6.767899 8.381305 7.701984 4.276119 4.537874 7.471332 9.973778 9.728570 11.756283 11.660249 7.912839 8.777599 1.788460 0.000000 3.398496 9.988685 4.895135 8.913719 7.043189 7.504767 8.219030 5.788796 8.194416 8.349936 4.588073 7.986358 9.197952 8.956526 8.532579 9.681217 9.374302 2.165099 10.933198 1.105334 12.028892 8.338148 6.777491 8.510513 9.091587 5.907200 5.790517 7.543302 8.999805 7.498753 9.665178 8.509715 10.467203 9.958949 2.552133 2.549253 11.408449 10.453777 0.000000 2.681146 9.529126 4.670182 8.156958 6.233942 6.643503 7.356597 4.887972 7.604749 7.687791 4.006117 7.627336 8.460754 8.340452 8.351695 9.124295 9.077402 2.178669 10.471806 1.103368 11.705462 7.309488 5.868564 7.448579 8.266759 5.082693 4.585801 7.171583 8.440147 7.243004 8.747792 8.557803 9.858375 9.781839 2.548870 3.114716 10.787398 10.052029 1.790823 0.000000 2.677752 9.952386 4.672113 8.919770 6.252010 7.001879 7.210744 4.872311 7.877985 7.178370 4.000679 6.928994 7.839678 8.861161 7.384965 8.250725 8.041014 2.178177 11.058762 1.103359 12.165849 7.768100 6.448134 7.401119 8.192942 4.713669 4.868142 7.336171 8.551399 6.656183 8.268872 7.487243 8.948827 8.603838 3.114697 2.549630 11.466748 10.744590 1.790994 1.789671 0.000000 10.006839 2.679535 7.924611 4.664432 7.293973 6.276804 7.592987 8.570422 4.916867 8.435439 8.682203 8.346369 9.546430 4.009369 9.369847 10.453792 10.376223 10.555520 2.178712 12.022525 1.103459 6.302566 6.742813 8.280999 6.707611 9.329426 9.068918 5.273744 4.615833 7.655910 9.841589 9.526975 11.356517 11.227236 10.053080 10.503031 2.549373 3.114890 12.567964 12.190527 12.562090 0.000000 9.496301 2.674947 7.289005 4.661747 7.331624 6.347666 7.913510 8.439658 4.881249 8.673864 8.233677 8.349308 9.924799 3.996782 9.335015 10.768593 10.503935 9.805497 2.177849 11.291273 1.103391 6.650745 6.619985 8.722981 7.198889 9.231508 9.009079 4.876332 4.827255 7.489981 10.360210 9.326463 11.756894 11.321270 9.220796 9.670418 3.114464 2.550177 11.703701 11.540567 11.901557 1.789181 0.000000 10.555654 3.398368 8.491661 4.885143 8.278292 7.099713 8.808469 9.410927 5.799359 9.758066 9.326555 9.639751 10.950711 4.589327 10.719826 11.913667 11.810980 10.930167 2.166607 12.362810 1.105436 7.162325 7.314176 9.464291 8.025352 10.282341 9.816928 6.045495 5.801404 8.843138 11.238035 10.826837 12.855290 12.683696 10.269744 10.936783 2.553260 2.550198 12.803187 12.477646 13.030659 1.791319 1.791358 0.000000 0.2700689 0.1576813 0.1112125 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12299 LenP2D= 37561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.01D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.402986733424 -977.377190391548 0.025796341877 -977.699762335254 -0.322571943706 -977.600153601073 0.099608734181 -977.834804363202 -0.234650762129 -977.867985452584 -0.033181089382 -977.868299244203 -0.000313791619 -977.868730057197 -0.000430812994 -977.868751730835 -0.000021673638 -977.868745703639 0.000006027196 -977.868743709647 0.000001993991 -977.868746376019 -0.000002666372 -977.868746353820 0.000000022199 -977.868746403040 -0.000000049220 -977.868746407213 -0.000000004174 -977.868746407371 -0.000000000158 -977.868746407382 -0.000000000011 -977.868746407 17 9.745463288888e+02 -5.576613142706e+03 1.977486701953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 4160749568 MDV= 3619440883 LenX= 3619440883 LenY= 3619374906 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32065660e-01 -9.64654432e-02 -3.22484376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004635252 -0.001593045 -0.019229824 -0.008915542 0.011633951 0.011356012 0.008267581 0.000009532 0.036649016 0.023228241 -0.027818939 -0.027035133 -0.004931199 0.004714435 -0.004920542 0.013058680 -0.004039643 0.009326762 -0.003923064 0.008586055 0.005894440 0.001479319 0.004119423 0.007947337 0.004494548 -0.002894692 -0.004785269 0.005972551 -0.010067518 -0.008087740 -0.003807185 0.011002241 -0.028756939 0.003579945 0.000034163 0.015291529 -0.004018581 0.003039711 -0.007214338 -0.038272385 0.015787708 0.016416446 -0.001620441 0.000929479 0.008151538 -0.007663742 0.006377861 -0.006373260 -0.011755489 0.005392407 0.006895649 0.001594272 -0.027413242 0.015307409 0.031354634 0.002246505 -0.000287749 -0.002101858 0.001276636 -0.008761696 -0.005724734 0.004801846 0.004964308 0.003634444 0.001745597 -0.010983138 -0.001915531 -0.004884087 0.001075806 -0.003609743 0.000269060 -0.012257546 0.010789750 -0.000330043 -0.000063786 -0.005217820 0.007023473 -0.001235675 -0.001176390 -0.007701552 -0.008645213 -0.004025036 0.001976223 0.004668835 -0.002962306 0.007088651 0.003156624 0.005979715 -0.006240611 -0.003174739 0.001623023 -0.000882335 -0.007269403 -0.000376341 -0.000569849 0.006705765 -0.005006347 0.003112928 -0.003492056 -0.005827349 0.002595617 0.003051833 0.004933335 0.002757684 0.005793880 -0.001468835 0.002579338 0.007673923 0.001346642 -0.002997489 -0.007510058 0.001788062 -0.007561809 -0.002521810 0.000992294 -0.004589978 0.004469011 0.005015776 -0.001739309 -0.003920406 -0.006341755 -0.001468420 -0.001106602 -0.000430745 0.006206307 -0.002193046 0.000282005 -0.001709322 0.006292652 0.006312856 -0.000804951 -0.001262807 0.038272385 0.009696426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.890932398867 -977.890944741096 -0.000012342229 -977.890944735027 0.000000006069 -977.890944810437 -0.000000075410 -977.890944821688 -0.000000011250 -977.890944825323 -0.000000003635 -977.890944825476 -0.000000000153 -977.890944825507 -0.000000000031 -977.890944826 8 9.731050772760e+02 -5.531769141254e+03 1.956162306112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 4160749568 MDV= 3619440883 LenX= 3619440883 LenY= 3619374906 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803542 -18.795962 -18.760605 -18.752058 -13.993736 -10.025786 -10.019550 -9.957078 -9.950810 -9.938437 -9.930158 -9.922116 -9.911756 -9.905149 -9.903713 -9.903448 -9.903176 -9.900444 -9.897255 -9.896573 -9.892070 -1.005622 -0.997032 -0.928799 -0.919835 -0.847890 -0.772951 -0.717540 -0.711120 -0.696121 -0.686090 -0.670434 -0.654317 -0.614673 -0.586960 -0.565470 -0.546944 -0.537881 -0.521188 -0.500907 -0.493661 -0.461557 -0.458532 -0.444949 -0.437906 -0.433159 -0.425754 -0.416520 -0.409516 -0.402215 -0.395693 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0.81396 0.80813 0.25541 0.90836 0.75052 0.76263 0.03835 0.12375 0.10977 1.17442 0.81413 0.75525 0.52581 0.88575 0.78151 0.93534 0.00343 0.19508 0.15880 1.17442 0.81415 0.75555 0.52017 0.90032 0.78778 0.91429 0.13801 0.22925 -0.01462 1.17442 0.81417 0.75518 0.53378 0.90124 0.78697 0.91353 0.12606 0.21194 0.02798 1.17444 0.81423 0.75086 0.59965 0.95779 0.77364 0.84215 0.15243 0.04420 0.11542 1.17444 0.81423 0.75025 0.59948 0.66277 0.95698 0.95477 0.03752 0.13927 0.13750 1.17422 0.81437 0.72620 0.68219 0.91206 0.88444 0.92422 0.19376 0.15231 0.20848 1.17422 0.81436 0.72620 0.68158 0.91650 0.90148 0.90182 0.19701 0.18002 0.18007 0.51421 0.27022 0.51420 0.25018 0.51294 0.28200 0.51294 0.25685 0.50609 0.22232 0.50651 0.25380 0.50004 0.20697 0.50820 0.25405 0.51077 0.21388 0.51621 0.25188 0.51613 0.25745 0.51630 0.25905 0.51601 0.25667 0.51298 0.25764 0.51307 0.25882 0.51324 0.26106 0.51305 0.26022 0.50719 0.28110 0.50871 0.26087 0.50866 0.26064 0.50887 0.26229 0.50869 0.26034 0.50745 0.28300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266854 -0.265965 -0.242638 -0.252160 -0.124237 -0.363946 -0.502170 -0.491005 -0.507943 0.440840 0.267274 -0.369252 -0.450933 0.254432 -0.229536 -0.219314 -0.245281 -0.224819 -0.227198 -0.672255 -0.673263 0.215569 0.235621 0.205062 0.230210 0.271587 0.239693 0.292991 0.237744 0.275347 0.231903 0.226415 0.224653 0.227323 0.229373 0.228101 0.225705 0.226723 0.211710 0.230423 0.230704 0.228844 0.230966 0.209557 0.00000 -4.31925982e-01 -1.00720582e-01 -3.01955780e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0978 -0.2560 -0.0077 1.1273 -113.9459 -112.5947 -122.7260 7.7841 4.9829 -5.3353 2.4763 3.8275 -6.3038 7.7841 4.9829 -5.3353 24.7460 -83.1788 20.6946 -24.5203 75.1604 52.4313 -39.7730 14.2853 16.9140 4.0628 -6756.8213 -4067.4227 -830.4997 -144.5510 114.7056 -154.1080 -100.7375 -62.9542 25.2293 -1911.0954 -1421.2994 -869.7716 -20.9519 -49.4230 -109.7673 0 -977.8909448 6.302E-9 9.053E-6 1.8410575,2.8456875,-4.686745,5.7872771,3.7046749,-3.9666385 C01 [X(C16H23N1O4)] -0.431926 -0.1007206 -0.0030196 @ -0.000005679 0.000002537 -0.000017073 -0.000021438 -0.000000555 0.000012254 -0.000009693 -0.000001217 -0.000014593 -0.000013516 0.000022479 0.000013116 0.000001716 0.000008002 -0.000021519 -0.000004914 0.000001152 0.000018417 0.000017110 -0.000013636 0.000009146 0.000000744 0.000014833 0.000000848 -0.000022894 0.000013237 0.000004280 -0.000012134 0.000005438 0.000014382 0.000011155 -0.000000307 0.000025590 0.000005906 -0.000007181 -0.000013553 0.000001274 -0.000000056 0.000003207 0.000029334 -0.000029213 -0.000028427 -0.000004871 0.000000522 0.000005791 -0.000000154 -0.000001183 0.000000573 -0.000000086 -0.000003135 0.000006240 0.000011550 -0.000017473 0.000017398 0.000022311 0.000002765 -0.000013791 0.000003662 0.000001064 0.000005526 0.000001134 0.000003632 -0.000007701 -0.000005424 0.000001922 -0.000000782 0.000007081 -0.000001740 -0.000006116 -0.000007380 -0.000002025 -0.000001143 -0.000008427 0.000002524 -0.000004059 -0.000000627 -0.000004217 0.000000371 0.000002332 -0.000000926 -0.000000726 0.000003328 -0.000002752 -0.000002963 0.000008386 0.000001887 -0.000005743 -0.000002214 0.000001689 0.000005085 -0.000002800 -0.000000231 0.000002487 0.000000947 -0.000002337 0.000001959 -0.000002086 -0.000002201 0.000003889 -0.000000868 -0.000002755 0.000002937 0.000000065 -0.000000614 -0.000003897 0.000000647 0.000001033 -0.000002706 -0.000005197 0.000001853 -0.000001534 -0.000000715 0.000004181 0.000001968 0.000004192 -0.000000775 -0.000001648 0.000000212 -0.000001402 -0.000002239 0.000001511 -0.000002078 -0.000000433 -0.000000503 0.000003281 -0.000000720 -0.000001573 0.000002545 -0.000001918 -0.000001404 0.000001435 -0.000002182 270.17549999999983 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069929 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26678.inp" -scrdir="/scratch/" chk=000069929-Freq.chk nprocshared=8 mem=31GB #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 000069929 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000220 0.000042 0.089432 0.025922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.239493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.6108299605 256 596 256 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.375455 0.000000 2.331464 5.379545 0.000000 6.351798 2.330365 4.873932 0.000000 3.688937 4.881601 2.871332 4.352427 0.000000 4.328474 3.758529 3.180218 2.896453 1.478073 0.000000 4.837968 5.493159 4.232114 5.234148 1.473578 2.495775 0.000000 2.390442 6.037677 2.496683 5.187327 1.458949 2.494913 2.480675 0.000000 5.237552 2.402208 3.447922 2.474782 2.491176 1.544022 3.304073 3.660929 0.000000 5.134307 6.490404 4.634135 6.551875 2.512755 3.807866 1.528872 3.091757 4.352196 0.000000 1.396164 6.081392 1.250741 5.274885 2.487409 3.114414 3.774777 1.532305 3.893533 4.192918 0.000000 5.020201 6.443936 4.196578 6.804022 2.949481 4.218816 2.561200 3.421771 4.407700 1.418116 4.036597 0.000000 6.076599 7.744957 5.927694 7.768547 3.757903 5.024098 2.555886 4.128398 5.671634 1.416722 5.338269 2.442169 0.000000 6.242566 1.398399 4.467903 1.254951 3.843124 2.543107 4.631808 4.893654 1.516153 5.802254 5.001070 5.913880 7.069048 0.000000 5.883156 7.648856 5.231693 8.171511 4.336258 5.627477 3.860018 4.614511 5.740975 2.456836 5.088746 1.412309 2.820225 7.233557 0.000000 6.812009 8.774763 6.704964 8.993015 4.925630 6.257042 3.859458 5.164881 6.762660 2.459749 6.177157 2.825022 1.413990 8.207297 2.444640 0.000000 6.730325 8.735836 6.412233 9.174055 5.162494 6.513376 4.373001 5.371353 6.795758 2.844926 6.074876 2.452315 2.449751 8.282536 1.415276 1.413930 0.000000 1.496744 7.960549 2.761614 7.005674 4.938828 5.409360 6.175978 3.788546 6.065611 6.395527 2.456564 6.044277 7.387266 6.926673 6.772082 7.998819 7.724896 0.000000 8.524163 1.496230 6.577263 2.751061 6.243425 4.988843 6.878852 7.331025 3.789955 7.949198 7.305659 7.939328 9.178690 2.456395 9.142197 10.238607 10.225586 9.006258 0.000000 2.425540 9.400048 4.250023 8.272234 6.113000 6.647259 7.238706 4.795967 7.463410 7.398355 3.725359 7.148569 8.210160 8.302923 7.758981 8.752021 8.546769 1.524922 10.411624 0.000000 9.666265 2.424522 7.567313 4.241012 7.284047 6.176575 7.790312 8.449744 4.810331 8.690241 8.396736 8.544587 9.891269 3.725884 9.615589 10.831105 10.709004 10.093307 1.525311 11.550144 0.000000 5.134551 3.979837 4.256339 2.906151 2.152964 1.113149 2.628318 3.157897 2.191478 4.124968 4.043254 4.824426 5.146376 2.778555 6.228162 6.483335 6.946483 6.304357 5.066243 7.435615 6.299307 0.000000 3.806445 4.107197 2.844264 2.736357 2.119866 1.103302 3.379894 2.517850 2.161590 4.623758 2.760723 4.949532 5.828279 2.763609 6.326478 7.038813 7.255296 4.765927 5.161578 5.962179 6.471698 1.771263 0.000000 5.135064 6.199230 4.950600 5.633505 2.166815 2.984888 1.119773 2.793374 4.073533 2.168805 4.277382 3.450381 2.644570 5.233057 4.615265 4.051070 4.859658 6.573122 7.492886 7.470850 8.493803 2.771014 3.732401 0.000000 5.725286 4.831668 4.767681 4.867343 2.084175 2.541328 1.108464 3.392589 2.948385 2.155690 4.540217 3.014541 3.089279 4.149734 4.278815 4.333637 4.817390 6.990976 6.194991 8.147827 7.010094 2.475932 3.602711 1.778042 0.000000 2.653610 6.889759 3.132809 6.222770 2.100809 3.425247 2.560851 1.106381 4.490097 2.633209 2.134104 2.959890 3.450509 5.832643 3.945536 4.330800 4.541890 4.052873 8.247300 4.888535 9.282943 4.003916 3.602327 2.808480 3.621628 0.000000 2.534129 6.500344 3.227824 5.271656 2.174549 2.801439 3.026603 1.117423 4.211489 3.849172 2.148760 4.419295 4.680344 5.230643 5.590358 5.803331 6.197827 3.979455 7.678129 4.746670 8.916871 3.176561 2.578481 2.942129 3.916728 1.776436 0.000000 4.800281 2.788504 2.708518 3.077623 2.708387 2.156841 3.734984 3.618791 1.106693 4.503169 3.448830 4.228410 5.902320 2.148720 5.468195 6.848374 6.669201 5.429160 4.152993 6.900254 5.044774 3.086935 2.472877 4.632347 3.580314 4.401030 4.335753 0.000000 5.942454 2.525344 4.161695 3.258933 2.758487 2.206909 3.088004 4.128114 1.105181 3.975239 4.562366 4.032685 5.226471 2.150160 5.297937 6.256693 6.290325 6.842186 3.990444 8.240905 4.749201 2.597125 3.097071 3.944043 2.439626 4.763698 4.778105 1.771733 0.000000 4.591959 5.657646 3.345289 6.083790 2.615167 3.697190 2.742932 3.168854 3.665464 2.166171 3.458636 1.096070 3.427886 5.157649 2.189917 3.920888 3.452090 5.477060 7.144895 6.728709 7.753741 4.486214 4.347250 3.783071 3.089956 3.006775 4.257492 3.294941 3.411362 0.000000 6.487360 8.058510 6.515787 7.887076 4.075569 5.202429 2.755275 4.435869 6.016964 2.178693 5.813084 3.437597 1.097803 7.308580 3.918006 2.178520 3.442702 7.887609 9.428900 8.627825 10.214974 5.101686 5.994011 2.394699 3.235096 3.841751 4.748525 6.410647 5.601515 4.332453 0.000000 6.159345 7.885605 5.346670 8.573426 4.987876 6.197976 4.735332 5.214578 6.125333 3.447372 5.396241 2.175820 3.916375 7.581832 1.096162 3.438821 2.180031 6.832965 9.357638 7.848929 9.727524 6.915449 6.827413 5.579585 5.098237 4.609109 6.254889 5.677385 5.711971 2.523234 5.014149 0.000000 7.672441 9.749334 7.734939 9.927074 5.879115 7.189870 4.732989 6.060842 7.759982 3.449991 7.133824 3.921083 2.178542 9.175940 3.439710 1.096079 2.179958 8.880699 11.195231 9.524161 11.781777 7.318826 7.969330 4.734866 5.178950 5.185407 6.588087 7.902034 7.232902 5.016894 2.505477 4.347090 0.000000 7.543551 9.685248 7.279922 10.215977 6.229238 7.582804 5.468875 6.371780 7.809866 3.940881 6.975850 3.445845 3.443836 9.293867 2.183427 2.181424 1.095954 8.438992 11.172249 9.187581 11.579655 8.037801 8.306513 5.934778 5.888740 5.497339 7.198569 7.623470 7.283013 4.360880 4.348596 2.514424 2.513676 0.000000 2.120444 7.467397 2.701005 6.412438 5.091308 5.257303 6.458247 4.119388 5.797065 6.876430 2.711457 6.545570 7.978645 6.445279 7.399570 8.697894 8.441327 1.105075 8.382616 2.201200 9.500306 6.152119 4.469078 6.884412 7.157012 4.633332 4.247225 5.148552 6.686266 5.849563 8.449073 7.449772 9.623741 9.208763 0.000000 2.120795 8.003222 2.707839 7.361301 5.118525 5.707913 6.296984 4.106187 6.154870 6.307095 2.708320 5.721365 7.322201 7.109351 6.292481 7.781691 7.319966 1.105135 9.107529 2.200629 10.064137 6.695162 5.210851 6.838595 7.076761 4.230856 4.555818 5.378673 6.830142 5.109430 7.957795 6.194112 8.694806 7.950482 1.789568 0.000000 8.883126 2.121803 7.110916 2.693101 6.436914 5.097282 6.964775 7.547809 4.126078 8.157792 7.691980 8.333131 9.304968 2.716904 9.589789 10.446818 10.578457 9.478583 1.105205 10.826389 2.201392 4.934923 5.284187 7.434193 6.236767 8.483022 7.766422 4.718399 4.306057 7.631358 9.427994 9.914691 11.349720 11.562652 8.864133 9.682050 0.000000 8.309519 2.121461 6.401076 2.692591 6.485566 5.189979 7.318690 7.404951 4.089733 8.410181 7.187892 8.342425 9.698684 2.704005 9.562122 10.767882 10.710014 8.641032 1.105242 10.013389 2.201003 5.377457 5.131951 7.928994 6.767899 8.381306 7.701984 4.276120 4.537874 7.471333 9.973778 9.728571 11.756284 11.660250 7.912839 8.777600 1.788460 0.000000 3.398496 9.988685 4.895135 8.913719 7.043189 7.504767 8.219030 5.788795 8.194415 8.349936 4.588073 7.986358 9.197951 8.956526 8.532579 9.681217 9.374302 2.165099 10.933197 1.105334 12.028892 8.338147 6.777491 8.510513 9.091586 5.907200 5.790517 7.543302 8.999805 7.498753 9.665178 8.509716 10.467204 9.958949 2.552133 2.549252 11.408449 10.453777 0.000000 2.681146 9.529127 4.670183 8.156959 6.233942 6.643504 7.356597 4.887972 7.604749 7.687791 4.006118 7.627337 8.460754 8.340452 8.351696 9.124296 9.077402 2.178669 10.471806 1.103368 11.705462 7.309488 5.868565 7.448579 8.266759 5.082693 4.585801 7.171584 8.440147 7.243004 8.747793 8.557803 9.858375 9.781839 2.548870 3.114717 10.787398 10.052030 1.790823 0.000000 2.677752 9.952386 4.672113 8.919769 6.252010 7.001879 7.210744 4.872310 7.877985 7.178369 4.000679 6.928994 7.839678 8.861160 7.384964 8.250725 8.041014 2.178176 11.058761 1.103359 12.165848 7.768100 6.448134 7.401119 8.192941 4.713669 4.868142 7.336171 8.551399 6.656183 8.268872 7.487243 8.948828 8.603838 3.114696 2.549630 11.466747 10.744590 1.790994 1.789670 0.000000 10.006839 2.679535 7.924611 4.664431 7.293974 6.276804 7.592987 8.570422 4.916867 8.435439 8.682203 8.346370 9.546430 4.009369 9.369847 10.453793 10.376223 10.555520 2.178713 12.022524 1.103459 6.302566 6.742813 8.280999 6.707610 9.329426 9.068918 5.273744 4.615832 7.655911 9.841589 9.526975 11.356517 11.227236 10.053080 10.503031 2.549372 3.114889 12.567964 12.190527 12.562090 0.000000 9.496301 2.674948 7.289005 4.661747 7.331624 6.347666 7.913510 8.439658 4.881249 8.673864 8.233677 8.349309 9.924800 3.996782 9.335016 10.768594 10.503936 9.805498 2.177849 11.291273 1.103391 6.650745 6.619985 8.722982 7.198889 9.231508 9.009079 4.876332 4.827255 7.489982 10.360210 9.326464 11.756894 11.321270 9.220797 9.670418 3.114464 2.550177 11.703701 11.540567 11.901557 1.789181 0.000000 10.555654 3.398367 8.491661 4.885142 8.278292 7.099713 8.808469 9.410927 5.799359 9.758065 9.326555 9.639751 10.950711 4.589327 10.719826 11.913667 11.810980 10.930167 2.166608 12.362810 1.105436 7.162324 7.314176 9.464291 8.025351 10.282341 9.816928 6.045495 5.801404 8.843138 11.238034 10.826837 12.855290 12.683696 10.269744 10.936784 2.553259 2.550198 12.803187 12.477647 13.030659 1.791319 1.791358 0.000000 C16H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,19,18,17,15,16,12,13,9,6,7,8,10,14,11,5,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s1s3s8;s10;s10;s2s4s9;s12;s13;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2700689 0.1576813 0.1112125 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= 14878 NPrTT= 75201 LenC2= 12299 LenP2D= 37561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.01D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.446124721884 -977.364819958377 0.081304763507 -977.699361559583 -0.334541601207 -977.633780009178 0.065581550406 -977.839371594950 -0.205591585772 -977.890343582814 -0.050971987864 -977.890772850158 -0.000429267344 -977.890846478432 -0.000073628275 -977.890863105714 -0.000016627282 -977.890917216027 -0.000054110313 -977.890915010200 0.000002205827 -977.890917791962 -0.000002781761 -977.890917763902 0.000000028060 -977.890917837929 -0.000000074027 -977.890917840738 -0.000000002809 -977.890917840819 -0.000000000081 -977.890917840817 0.000000000003 -977.890917841 17 9.731052121555e+02 -5.531769378272e+03 1.956162418316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796282. IVT= 219258 IEndB= 219258 NGot= 4160749568 MDV= 3619440455 LenX= 3619440455 LenY= 3619374478 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589971. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 2.69D+02 5.26D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.69D+01 2.88D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.50D-01 4.59D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.32D-05 5.56D-04. 77 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.38D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.25D-12 6.95D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.85D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.219 -16.358 184.743 0.411 -0.273 172.670 326.222 -42.461 280.509 -5.739 -6.454 343.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.300S 2017-06-10T16:06:54.000+02:00 -18.80353 -18.79596 -18.76060 -18.75205 -13.99371 -10.02578 -10.01955 -9.95707 -9.95081 -9.93843 -9.93015 -9.92212 -9.91176 -9.90515 -9.90372 -9.90345 -9.90319 -9.90045 -9.89726 -9.89657 -9.89207 -1.00562 -0.99703 -0.92879 -0.91983 -0.84788 -0.77295 -0.71754 -0.71112 -0.69612 -0.68609 -0.67044 -0.65432 -0.61467 -0.58696 -0.56547 -0.54695 -0.53788 -0.52119 -0.50091 -0.49366 -0.46155 -0.45853 -0.44495 -0.43790 -0.43316 -0.42575 -0.41652 -0.40952 -0.40222 -0.39569 -0.39375 -0.38403 -0.38064 -0.36985 -0.36535 -0.35573 -0.35347 -0.35235 -0.34933 -0.34655 -0.34218 -0.33358 -0.32586 -0.31623 -0.31332 -0.30985 -0.30143 -0.29954 -0.29525 -0.29234 -0.29076 -0.25603 -0.24847 -0.22693 -0.22358 -0.21971 -0.21797 -0.16484 -0.04637 -0.03733 -0.03603 -0.03384 0.05100 0.06040 0.07442 0.08688 0.09149 0.09444 0.09650 0.10097 0.10536 0.11143 0.12026 0.12565 0.13047 0.13283 0.13647 0.14264 0.14550 0.14777 0.15484 0.15989 0.16002 0.16515 0.16560 0.16937 0.17157 0.17744 0.18155 0.18617 0.18914 0.19058 0.19739 0.20178 0.20331 0.21386 0.21862 0.22805 0.23203 0.23925 0.24786 0.25459 0.26090 0.26396 0.26767 0.27259 0.27388 0.27555 0.28165 0.28626 0.28919 0.29105 0.29648 0.30419 0.30718 0.31989 0.32736 0.33217 0.33694 0.34793 0.35437 0.35727 0.36661 0.37228 0.37939 0.38860 0.39103 0.39472 0.40430 0.41126 0.41263 0.42085 0.42628 0.43419 0.43791 0.44438 0.45097 0.45700 0.46214 0.47339 0.48736 0.49941 0.50227 0.51321 0.52271 0.53339 0.54080 0.55688 0.56859 0.58423 0.62354 0.62781 0.62993 0.64994 0.66429 0.68101 0.70025 0.71877 0.73686 0.75260 0.76921 0.77447 0.77843 0.81182 0.83080 0.83466 0.84166 0.84441 0.86204 0.86922 0.88156 0.89827 0.90368 0.91410 0.92073 0.93615 0.94572 0.95418 0.96239 0.97743 0.99036 1.01767 1.02198 1.03716 1.05386 1.06477 1.06713 1.07216 1.07865 1.08058 1.08303 1.08560 1.09185 1.10248 1.11802 1.13990 1.16886 1.18346 1.19229 1.23680 1.24531 1.25604 1.26645 1.27662 1.31851 1.33293 1.41439 1.47639 1.49810 1.54507 1.65649 1.67482 1.73382 1.75241 22.32340 22.39498 22.41013 22.48809 22.49515 22.53100 22.55922 22.56812 22.60333 22.61634 22.62141 22.63048 22.66165 22.68473 22.69457 22.78250 31.54184 41.50749 41.51355 41.54993 41.55496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266863 -0.265987 -0.242656 -0.252176 -0.124171 -0.364141 -0.501878 -0.491033 -0.507889 0.440425 0.267356 -0.369013 -0.450843 0.254461 -0.229571 -0.219377 -0.245200 -0.224801 -0.227151 -0.672296 -0.673236 0.215585 0.235649 0.205001 0.230174 0.271575 0.239691 0.292971 0.237738 0.275309 0.231872 0.226444 0.224682 0.227286 0.229367 0.228103 0.225698 0.226689 0.211720 0.230430 0.230714 0.228834 0.230955 0.209551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.266863 -0.265987 -0.242656 -0.252176 -0.124171 0.087093 -0.066703 0.020233 0.022820 0.440425 0.267356 -0.093704 -0.218971 0.254461 -0.003127 0.005305 -0.017914 0.232669 0.225237 0.000568 -0.003896 0.00000 4.43257800e-01 1.26159472e-02 4.30272848e-03 2.18219320e+02 -1.63580526e+01 1.84743422e+02 4.11496852e-01 -2.72832230e-01 1.72669522e+02 -5.5085 -4.6248 -0.0005 -0.0004 -0.0002 1.8860 10.5400 14.7066 19.9140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1594 14.6567 19.8907 22.9790 35.0522 38.5863 49.9372 59.2373 63.7020 87.2125 106.6014 114.5047 141.2643 157.2815 172.0121 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