Gaussian 09 GINC-KIMIK2025 CBGUSER 000199210 EM64L-G09RevD.01 2-Nov-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 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2358.inp" -scrdir="/scratch/" chk=000199210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199210 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 39 12 40 5 7 29 6 8 30 6 21 22 23 24 9 25 26 10 27 28 11 13 12 14 15 16 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.3786 0.9879 1.3789 0.9876 1.4955 1.4884 1.0302 1.4959 1.4989 1.0275 1.5423 1.1113 1.1125 1.1119 1.1125 1.5095 1.1182 1.1124 1.5049 1.1161 1.1156 1.4125 1.3967 1.4119 1.3983 1.4 1.4003 1.4016 1.0907 1.4009 1.0934 1.3985 1.0847 1.3985 1.0844 1.3963 1.0877 1.3966 1.0875 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 7 6 6 8 3 3 3 6 6 21 4 4 4 5 5 23 3 3 3 9 9 25 4 4 4 10 10 27 7 7 11 8 8 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 39 40 7 29 29 8 30 30 6 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 12 14 14 9 15 15 10 16 16 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 111.9166 111.8508 112.6265 109.6883 108.8006 111.2462 109.5663 109.1414 108.0435 108.5299 113.4769 110.2405 110.0169 106.5138 108.2815 108.3584 113.6233 110.0904 109.8731 106.5788 114.9023 106.6703 108.7195 109.1439 110.8226 106.147 109.7799 113.2083 107.6565 110.2164 109.4132 106.4307 120.8496 121.7553 117.3951 120.954 121.4601 117.5829 115.7162 121.7235 122.5597 115.7859 121.7847 122.4293 121.0396 119.5433 119.417 120.895 118.9249 120.1786 118.3958 121.0343 120.5698 118.405 121.0029 120.5921 120.2637 119.6829 120.0533 120.2729 119.6496 120.0775 120.3448 119.5576 120.0976 120.4147 119.5175 120.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 7 7 7 29 29 29 5 5 5 29 29 29 8 8 8 30 30 30 6 6 6 30 30 30 3 3 3 21 21 21 22 22 22 3 3 25 25 26 26 4 4 27 27 28 28 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 1 1 9 9 2 2 10 10 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 12 12 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 15 10 16 6 21 22 6 21 22 9 25 26 9 25 26 5 23 24 5 23 24 10 27 28 10 27 28 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 1 15 1 15 17 31 17 31 2 16 2 16 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 -178.382 1.8692 179.7763 -0.3409 -175.4335 -55.8998 62.2917 63.2363 -177.23 -59.0385 -63.6133 175.2933 61.2147 58.2209 -62.8725 -176.9511 177.9339 58.5413 -59.7057 -61.2982 179.3092 61.0622 169.4218 45.796 -71.5559 48.4044 -75.2213 167.4268 179.3027 -62.4014 54.6807 60.8553 179.1512 -63.7667 -56.323 61.9729 179.055 -66.1171 113.954 53.6144 -126.3145 170.1643 -9.7646 -128.9766 51.6675 -3.6167 177.0274 113.0868 -66.2691 0.7489 -179.5046 -179.3192 0.4273 179.5705 -0.3765 -0.3608 179.6922 0.6361 -179.2458 -179.9837 0.1343 179.3998 -1.038 0.0229 179.5851 179.4926 -0.4202 -0.2389 179.8483 179.9585 0.0004 -0.1666 179.8754 0.118 -179.949 -179.935 -0.0019 -0.1438 179.8902 -179.7006 0.3334 -0.0233 -179.9578 179.89 -0.0445 0.0411 -179.9603 179.9993 -0.002 0.0824 -179.9835 -179.8505 0.0837 0.1108 -179.8878 -179.9233 0.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10452 LenP2D= 32737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00231 0.00355 0.00426 0.00457 0.00601 0.00658 0.01309 0.01467 0.01532 0.01841 0.01975 0.01997 0.02011 0.02017 0.02023 0.02092 0.02095 0.02096 0.02099 0.02101 0.02107 0.02108 0.02112 0.02118 0.02122 0.02123 0.02159 0.02268 0.04130 0.04191 0.04902 0.04963 0.05444 0.05479 0.06288 0.06383 0.08799 0.08895 0.09955 0.10361 0.11689 0.11888 0.12511 0.12639 0.13612 0.13673 0.15392 0.15920 0.15994 0.16000 0.16001 0.16001 0.16003 0.16011 0.16031 0.16091 0.21921 0.21978 0.21998 0.22007 0.22272 0.22458 0.22474 0.22680 0.22773 0.23558 0.24370 0.24431 0.24668 0.24988 0.25190 0.26486 0.28230 0.29620 0.31613 0.31781 0.31963 0.32077 0.32318 0.32348 0.32411 0.32428 0.32475 0.32543 0.32769 0.33070 0.34158 0.34582 0.34735 0.34852 0.34899 0.35094 0.35174 0.35452 0.35471 0.40372 0.41233 0.41734 0.41826 0.42748 0.43301 0.43753 0.44725 0.45377 0.45547 0.45727 0.45907 0.46018 0.46575 0.49330 0.49857 0.49948 0.50820 RFO step: Lambda=-1.82840972D-08. 1 2 0.00104135 0.00000053 0.00000030 0.00000000 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 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 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 2.67423 1.86916 2.67085 1.86943 2.79261 2.79952 1.94565 2.79502 2.79550 1.94769 2.91148 2.09858 2.10716 2.09733 2.10973 2.89554 2.09018 2.09186 2.87796 2.10729 2.09740 2.68634 2.67181 2.68433 2.67261 2.66960 2.67183 2.67524 2.07357 2.67344 2.06909 2.67195 2.07571 2.67028 2.07602 2.66878 2.06929 2.66949 2.06975 2.07009 2.07036 1.93240 1.92812 2.02145 1.95053 1.92269 1.99543 1.94200 1.93560 1.92201 1.87932 1.99376 1.90774 1.89590 1.86292 1.93245 1.88048 1.98547 1.90666 1.89304 1.86340 2.01932 1.86737 1.89041 1.90786 1.89958 1.87415 1.95716 1.98133 1.87626 1.89931 1.90480 1.84005 2.09993 2.13444 2.04866 2.09781 2.13045 2.05489 2.02967 2.12826 2.12524 2.03567 2.12689 2.12061 2.12665 2.06722 2.08932 2.12072 2.04824 2.11421 2.08597 2.10019 2.09702 2.08839 2.09649 2.09830 2.08610 2.09827 2.09882 2.09039 2.09490 2.09789 2.09372 2.08760 2.10186 2.09135 2.08832 2.10351 -3.09675 0.04727 3.11417 -0.03352 -2.97403 -0.89535 1.17032 1.08812 -3.11639 -1.05072 -1.06675 3.08606 1.07060 1.16812 -0.96226 -2.97772 3.11197 1.02791 -1.03416 -0.96172 -3.04578 1.17534 -3.00603 1.11566 -0.91236 1.06434 -1.09716 -3.12517 -3.12234 -1.05410 0.97079 1.09961 -3.11534 -1.09045 -0.92688 1.14135 -3.11694 -1.10646 2.01586 1.00220 -2.15867 3.04425 -0.11661 -2.78844 0.36268 -0.58179 2.56933 1.41778 -1.71428 -0.00810 3.13107 -3.13134 0.00782 -3.13011 0.01515 -0.00725 3.13800 -0.00343 -3.13894 3.12904 -0.00648 3.13644 0.00102 0.00415 -3.13126 3.13586 -0.00519 -0.00317 3.13897 -3.13115 0.00853 0.00405 -3.13946 0.00204 -3.13997 3.13993 -0.00208 0.00057 -3.13971 3.13575 -0.00452 -0.00234 -3.14070 3.13871 0.00035 0.00087 3.14129 -3.13880 0.00161 0.00290 3.14123 -3.13827 0.00006 -0.00314 3.13964 3.13713 -0.00328 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00018 0.00005 0.00103 0.00113 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 -0.00009 -0.00002 -0.00009 -0.00014 -0.00008 -0.00001 0.00001 0.00000 0.00004 0.00006 0.00005 -0.00040 -0.00049 -0.00045 -0.00041 -0.00049 -0.00045 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00009 -0.00007 -0.00008 0.00015 0.00009 0.00019 0.00013 0.00016 0.00009 0.00000 0.00001 0.00004 0.00005 0.00004 0.00005 0.00022 -0.00002 0.00028 0.00005 -0.00002 -0.00001 -0.00009 -0.00007 0.00010 0.00000 0.00009 -0.00001 -0.00005 0.00004 -0.00005 0.00004 -0.00023 -0.00015 0.00002 0.00009 -0.00008 -0.00003 0.00003 0.00008 0.00005 0.00006 0.00004 0.00004 0.00009 0.00004 -0.00001 -0.00005 -0.00005 0.00001 -0.00013 -0.00006 0.00001 -0.00004 -0.00004 -0.00008 0.00002 -0.00005 0.00002 -0.00005 -0.00007 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00012 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00007 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00006 0.00006 -0.00001 -0.00002 0.00005 -0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00006 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00007 0.00010 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00017 0.00003 0.00103 0.00112 -0.00017 -0.00015 -0.00015 -0.00011 -0.00010 -0.00010 -0.00010 -0.00016 -0.00008 -0.00018 -0.00023 -0.00016 -0.00008 -0.00006 -0.00007 -0.00001 0.00001 0.00000 -0.00034 -0.00045 -0.00037 -0.00035 -0.00046 -0.00039 -0.00012 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00014 -0.00013 -0.00013 0.00016 0.00010 0.00019 0.00014 0.00016 0.00010 -0.00082 -0.00080 -0.00074 -0.00073 -0.00080 -0.00079 0.00020 -0.00001 0.00025 0.00005 -0.00002 -0.00002 -0.00008 -0.00007 0.00009 -0.00001 0.00008 -0.00002 -0.00004 0.00007 -0.00003 0.00008 -0.00020 -0.00013 0.00002 0.00009 -0.00008 -0.00002 0.00002 0.00008 0.00005 0.00005 0.00004 0.00005 0.00007 0.00003 -0.00004 -0.00009 -0.00005 0.00001 -0.00012 -0.00006 0.00002 -0.00002 -0.00004 -0.00008 0.00002 -0.00004 0.00001 -0.00005 -0.00007 -0.00002 -0.00002 0.00002 2.67426 1.86915 2.67088 1.86942 2.79265 2.79954 1.94567 2.79502 2.79538 1.94767 2.91149 2.09857 2.10717 2.09732 2.10974 2.89547 2.09020 2.09185 2.87796 2.10727 2.09742 2.68631 2.67184 2.68435 2.67262 2.66961 2.67183 2.67524 2.07356 2.67343 2.06909 2.67196 2.07570 2.67029 2.07600 2.66878 2.06929 2.66948 2.06975 2.07009 2.07036 1.93242 1.92810 2.02143 1.95048 1.92269 1.99542 1.94197 1.93568 1.92200 1.87930 1.99375 1.90777 1.89590 1.86294 1.93247 1.88050 1.98545 1.90662 1.89305 1.86341 2.01931 1.86738 1.89040 1.90790 1.89961 1.87409 1.95722 1.98132 1.87624 1.89936 1.90475 1.84001 2.09994 2.13444 2.04865 2.09778 2.13049 2.05488 2.02962 2.12828 2.12529 2.03564 2.12688 2.12065 2.12663 2.06725 2.08930 2.12069 2.04817 2.11431 2.08594 2.10021 2.09704 2.08834 2.09652 2.09832 2.08611 2.09827 2.09880 2.09042 2.09491 2.09786 2.09373 2.08762 2.10183 2.09137 2.08836 2.10346 -3.09693 0.04730 3.11520 -0.03240 -2.97419 -0.89551 1.17018 1.08800 -3.11650 -1.05081 -1.06685 3.08590 1.07051 1.16794 -0.96250 -2.97788 3.11189 1.02785 -1.03423 -0.96173 -3.04577 1.17534 -3.00637 1.11521 -0.91273 1.06399 -1.09762 -3.12556 -3.12246 -1.05421 0.97068 1.09950 -3.11544 -1.09055 -0.92703 1.14122 -3.11707 -1.10631 2.01596 1.00239 -2.15853 3.04441 -0.11651 -2.78926 0.36187 -0.58254 2.56860 1.41698 -1.71506 -0.00790 3.13106 -3.13109 0.00787 -3.13013 0.01513 -0.00733 3.13793 -0.00334 -3.13895 3.12912 -0.00649 3.13640 0.00110 0.00412 -3.13118 3.13566 -0.00532 -0.00315 3.13905 -3.13123 0.00851 0.00407 -3.13937 0.00209 -3.13992 3.13997 -0.00203 0.00064 -3.13968 3.13570 -0.00461 -0.00238 -3.14069 3.13859 0.00029 0.00089 3.14127 -3.13884 0.00153 0.00291 3.14119 -3.13826 0.00001 -0.00320 3.13962 3.13711 -0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.007256 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.251127e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 39 12 40 5 7 29 6 8 30 6 21 22 23 24 9 25 26 10 27 28 11 13 12 14 15 16 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.4151 0.9891 1.4134 0.9893 1.4778 1.4814 1.0296 1.4791 1.4793 1.0307 1.5407 1.1105 1.1151 1.1099 1.1164 1.5323 1.1061 1.107 1.523 1.1151 1.1099 1.4216 1.4139 1.4205 1.4143 1.4127 1.4139 1.4157 1.0973 1.4147 1.0949 1.4139 1.0984 1.413 1.0986 1.4123 1.095 1.4126 1.0953 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 5 5 7 6 6 8 3 3 3 6 6 21 4 4 4 5 5 23 3 3 3 9 9 25 4 4 4 10 10 27 7 7 11 8 8 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 39 40 7 29 29 8 30 30 6 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 12 14 14 9 15 15 10 16 16 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 110.7181 110.4732 115.8207 111.7571 110.1619 114.3297 111.2687 110.9018 110.1233 107.677 114.2342 109.3056 108.627 106.7375 110.7212 107.7434 113.7589 109.2436 108.4633 106.765 115.6984 106.9923 108.3124 109.3124 108.8382 107.3808 112.1369 113.5216 107.502 108.8225 109.1367 105.4272 120.3174 122.2942 117.3797 120.1956 122.0656 117.7366 116.2918 121.9406 121.7675 116.6354 121.8616 121.5021 121.8478 118.4428 119.709 121.508 117.3556 121.1354 119.5173 120.3322 120.1505 119.656 120.1203 120.2237 119.5246 120.222 120.2534 119.7705 120.0292 120.2002 119.9614 119.6106 120.4277 119.8258 119.652 120.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 7 7 7 29 29 29 5 5 5 29 29 29 8 8 8 30 30 30 6 6 6 30 30 30 3 3 3 21 21 21 22 22 22 3 3 25 25 26 26 4 4 27 27 28 28 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 1 1 9 9 2 2 10 10 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 12 12 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 15 10 16 6 21 22 6 21 22 9 25 26 9 25 26 5 23 24 5 23 24 10 27 28 10 27 28 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 1 15 1 15 17 31 17 31 2 16 2 16 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 -177.4309 2.7084 178.4288 -1.9205 -170.3992 -51.2999 67.0547 62.3444 -178.5563 -60.2017 -61.1202 176.8182 61.3407 66.9282 -55.1335 -170.6109 178.3027 58.8948 -59.2531 -55.1022 -174.5101 67.3419 -172.2328 63.9224 -52.2743 60.9823 -62.8625 -179.0592 -178.8967 -60.3958 55.6222 63.0031 -178.496 -62.478 -53.1065 65.3945 -178.5875 -63.3956 115.5002 57.4218 -123.6824 174.4228 -6.6814 -159.7661 20.78 -33.3344 147.2117 81.2329 -98.221 -0.4639 179.397 -179.4127 0.4482 -179.3418 0.8678 -0.4153 179.7943 -0.1963 -179.8482 179.2809 -0.3711 179.7047 0.0587 0.238 -179.408 179.6713 -0.2974 -0.1817 179.8495 -179.4017 0.4887 0.232 -179.8776 0.117 -179.9071 179.9048 -0.1193 0.0324 -179.8919 179.6652 -0.2592 -0.1338 -179.9487 179.835 0.0201 0.05 179.9827 -179.8402 0.0925 0.166 179.9793 -179.8099 0.0035 -0.1798 179.8881 179.7444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.85951 0.94253 0.89434 1.25183 1.13043 1.09545 0.47196 0.37206 0.29783 1.13225 0.85949 0.94502 0.88873 1.12250 1.06307 1.28946 0.33592 0.30412 0.50036 1.15946 0.83088 0.84333 0.76717 0.92930 1.09248 0.99494 0.13582 0.34946 0.16676 1.15949 0.83084 0.84464 0.78355 0.92558 1.09117 0.99111 0.13923 0.36645 0.15913 1.17435 0.81419 0.73085 0.63970 0.82926 0.86617 0.92711 0.06786 0.14211 0.19580 1.17436 0.81420 0.73212 0.63033 0.82901 0.86199 0.92939 0.07237 0.14390 0.19120 1.17429 0.81417 0.72596 0.69975 0.84937 0.90556 0.89004 0.13916 0.19223 0.18225 1.17428 0.81419 0.72636 0.68610 0.82559 0.92022 0.90349 0.06601 0.18153 0.19298 1.17433 0.81394 0.75646 0.34560 0.82122 0.92052 0.87328 0.10999 -0.07865 -0.09886 1.17431 0.81392 0.75208 0.39416 0.89245 0.92178 0.80368 -0.12687 -0.11528 0.20237 1.17441 0.81385 0.77402 0.32988 0.86718 0.79228 0.89254 0.13214 0.02196 0.03134 1.17441 0.81383 0.77329 0.34245 0.96402 0.76350 0.82244 0.01297 0.03232 0.18459 1.17438 0.81403 0.75514 0.52386 0.81585 0.90823 0.89890 0.22227 0.05308 0.22318 1.17438 0.81401 0.75443 0.53427 0.93866 0.91903 0.76464 0.18131 0.02327 0.23191 1.17428 0.81411 0.74491 0.52362 0.84677 0.90675 0.90332 0.23045 0.08045 0.19660 1.17428 0.81412 0.74491 0.51528 0.90938 0.92127 0.82680 0.14670 0.09282 0.27387 1.17435 0.81416 0.75191 0.50899 0.82027 0.92447 0.88694 0.16164 0.14319 0.07025 1.17435 0.81416 0.75091 0.50784 0.90403 0.93773 0.79189 -0.02005 0.16419 0.23405 1.17439 0.81413 0.75607 0.51211 0.81759 0.91504 0.88621 0.19442 0.09006 0.04645 1.17439 0.81414 0.75647 0.50688 0.92748 0.91759 0.77290 0.08302 0.03563 0.21778 0.51552 0.29348 0.51249 0.26716 0.51506 0.28958 0.51236 0.27355 0.50804 0.25943 0.51300 0.27251 0.50945 0.24818 0.51115 0.27268 0.50404 0.21957 0.50878 0.24539 0.51898 0.24083 0.51418 0.21629 0.51875 0.25624 0.51904 0.25671 0.51947 0.25138 0.51971 0.25156 0.51879 0.25279 0.51917 0.25380 0.48276 0.15759 0.48425 0.15930 0.1629 0.5421 0.8940 1.0581 -86.4775 -117.8811 -112.9562 -6.4388 -16.7493 -3.8653 19.2941 -12.1095 -7.1846 -6.4388 -16.7493 -3.8653 130.9663 -0.4734 -8.1856 9.1743 -39.8815 36.2679 -50.7169 -18.4334 5.7736 21.3376 -10463.7017 -1471.5771 -620.6140 -314.3910 -1150.3759 -111.0606 -54.9325 -531.7036 -74.4437 -2043.5840 -2111.0687 -356.2210 -13.9697 -165.1448 -21.2236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.844848 0.000000 3.032355 7.627760 0.000000 6.024124 4.240247 3.780861 0.000000 3.949100 6.592851 1.477784 2.484736 0.000000 4.899016 5.181130 2.474712 1.479063 1.540690 0.000000 2.822380 8.981431 1.481441 4.984570 2.507109 3.835915 0.000000 7.130187 2.820584 4.958951 1.479317 3.835719 2.485732 6.283990 0.000000 2.409476 9.669321 2.551689 5.485501 3.111794 4.571712 1.532253 6.869851 0.000000 8.270341 2.411528 6.245533 2.491115 4.967340 3.829234 7.472348 1.522950 7.878067 0.000000 1.415143 10.081359 3.191509 5.997599 3.813135 5.067113 2.562744 7.277696 1.421552 8.274533 0.000000 9.576160 1.413355 7.483686 3.788550 6.268943 5.020138 8.755335 2.552111 9.248003 1.420488 9.650310 0.000000 3.695123 10.176423 3.628940 5.942345 3.776099 5.305769 2.581019 7.403181 1.413860 8.221568 2.422485 9.609543 0.000000 8.275869 3.698975 6.504698 2.873839 5.105372 4.315830 7.567155 2.570315 7.713199 1.414282 8.080771 2.426512 7.861669 0.000000 2.472567 10.931311 4.512763 6.853044 4.887426 6.125703 3.873697 8.133947 2.476095 8.961386 1.412690 10.362049 2.816052 8.572451 0.000000 10.703055 2.471091 8.707863 4.941480 7.414915 6.278501 9.917198 3.862199 10.292359 2.472995 10.683584 1.413873 10.530088 2.817887 11.278255 0.000000 4.229625 11.021023 4.836990 6.805291 4.859742 6.327937 3.887944 8.248598 2.472942 8.912710 2.815261 10.324486 1.415674 8.364387 2.447079 11.132006 0.000000 9.548011 4.227873 7.876320 4.275398 6.453845 5.726884 8.878179 3.874035 8.928140 2.468393 9.278988 2.815217 8.951296 1.414723 9.646478 2.444963 9.328457 0.000000 3.752232 11.376847 5.193649 7.220718 5.331326 6.687123 4.389856 8.585682 2.857813 9.262921 2.441954 10.682742 2.443175 8.707543 1.413935 11.493561 1.412258 9.670213 0.000000 10.688912 3.751163 8.878369 5.135397 7.492475 6.573544 9.970218 4.378137 10.147969 2.855337 10.515609 2.443932 10.233112 2.445727 10.953511 1.413050 10.679992 1.412634 11.032878 0.000000 4.723470 6.773129 2.100891 2.757973 1.110518 2.176762 2.680715 4.149061 3.345931 5.149555 4.359262 6.411299 3.671910 5.229172 5.384636 7.495926 4.840825 6.506618 5.584983 7.535358 0.000000 3.760408 6.881114 2.186313 2.670660 1.115063 2.171301 2.900886 4.066527 2.925703 4.970148 3.413890 6.357344 3.427639 4.828094 4.241251 7.380891 4.253288 6.102855 4.604811 7.270642 1.786014 0.000000 4.563348 5.304274 2.723702 2.102368 2.175467 1.109857 4.161797 2.711324 4.790927 4.070584 4.979208 5.211393 5.703668 4.599737 6.004169 6.484077 6.624534 5.999498 6.754324 6.816027 3.092167 2.532197 0.000000 5.403960 5.143966 2.675863 2.182792 2.170163 1.116423 4.025911 2.809941 5.064716 4.257760 5.679040 5.249691 5.850687 4.984854 6.864309 6.584286 7.010179 6.374070 7.454741 7.063392 2.511590 3.088609 1.786896 0.000000 2.745864 9.670862 2.091842 5.841561 3.419464 4.557185 1.106074 7.041956 2.166147 8.321879 2.838589 9.560929 3.307936 8.516103 4.184569 10.778598 4.521481 9.857022 4.868341 10.910021 3.668270 3.881418 4.738985 4.589106 0.000000 3.906896 9.054130 2.109634 5.112104 2.765555 4.102558 1.106967 6.442485 2.160680 7.572567 3.458394 8.820985 2.652384 7.658703 4.635201 9.951682 4.065435 8.930560 4.872952 9.998940 2.473348 3.287227 4.675570 4.152740 1.783333 0.000000 7.664610 2.450686 5.232259 2.179129 4.258789 2.840769 6.572119 1.115128 7.365028 2.158413 7.879476 2.683537 7.938288 3.407803 8.853369 4.070457 8.907631 4.584252 9.328781 4.846629 4.442079 4.731095 3.179095 2.711686 7.249292 6.631692 0.000000 6.855667 3.077898 5.015141 2.099477 4.083269 2.656934 6.422623 1.109896 6.976544 2.158587 7.182937 2.996807 7.667304 3.138856 8.028059 4.289037 8.469497 4.389357 8.634198 4.852480 4.649050 4.252743 2.405489 3.040218 7.083341 6.755723 1.770270 0.000000 2.425243 7.757970 1.029595 4.083277 2.090904 2.726288 2.075135 5.113784 2.836957 6.433228 2.995114 7.654989 4.103629 6.726040 4.306670 8.897784 5.149054 8.106341 5.228367 9.094678 2.980287 2.520113 2.538847 3.022620 2.355387 2.968691 5.456133 4.943520 0.000000 6.503079 4.495583 4.055955 1.030675 2.676952 2.087072 5.071084 2.082929 5.581324 2.731330 6.296179 3.957603 5.832123 2.937711 7.133403 4.991499 6.724200 4.223193 7.325423 5.097901 2.515803 2.914416 2.976971 2.552059 6.000128 4.980489 2.515553 2.973483 4.575468 0.000000 4.569668 10.081596 3.828055 5.921260 3.846759 5.365427 2.774900 7.394067 2.163526 8.181185 3.416053 9.527722 1.097284 7.845235 3.913336 10.431530 2.178963 8.909712 3.436878 10.152022 3.424856 3.689082 5.953923 5.787559 3.559686 2.386332 7.830508 7.801906 4.523551 5.632996 0.000000 7.391189 4.558902 5.774986 2.479717 4.353737 3.827874 6.735667 2.744430 6.750599 2.149920 7.101049 3.408862 6.850008 1.094914 7.534179 3.912574 7.295741 2.191377 7.626550 3.445981 4.504352 3.919782 4.137592 4.661206 7.718961 6.859991 3.716411 3.263904 6.007549 2.549961 6.883459 0.000000 2.727821 11.398001 5.236899 7.466888 5.647988 6.739531 4.746284 8.649847 3.467968 9.460456 2.183920 10.837754 3.914459 9.071693 1.098421 11.738422 3.443452 10.117046 2.183093 11.409524 6.269510 4.968865 6.454333 7.508444 4.932996 5.602787 9.412501 8.419180 4.843816 7.856024 5.011741 8.053846 0.000000 11.693425 2.722757 9.649805 5.914419 8.396469 7.194946 10.890221 4.734474 11.326155 3.464335 11.722672 2.182846 11.587914 3.916445 12.344884 1.098582 12.216285 3.442566 12.582518 2.183215 8.466834 8.419552 7.376994 7.402319 11.722077 10.909184 4.769506 5.096713 9.829421 5.961063 11.467855 5.011067 12.793746 0.000000 5.324453 11.547332 5.724309 7.385269 5.601260 7.060115 4.762626 8.837393 3.459806 9.375301 3.910259 10.770816 2.182609 8.716849 3.441230 11.484807 1.095020 9.569816 2.179867 10.936387 5.419627 4.983364 7.452206 7.740331 5.431952 4.746892 9.499476 9.152707 6.130186 7.182045 2.510673 7.650937 4.350868 12.569625 0.000000 9.750400 5.322942 8.279216 4.902147 6.837653 6.320878 9.154941 4.749012 9.032684 3.455491 9.353508 3.910453 8.917415 2.179887 9.570753 3.439367 9.140270 1.095264 9.466734 2.179840 6.856510 6.339959 6.604695 7.065222 10.174949 9.201681 5.535025 5.243693 8.522456 4.786990 8.894413 2.529004 10.029021 4.350583 9.285688 0.000000 4.642134 12.146722 6.256305 8.057801 6.319839 7.627251 5.485230 9.392108 3.953241 9.962047 3.433481 11.376499 3.440538 9.296722 2.174816 12.103058 2.182080 10.156800 1.095443 11.544142 6.573071 5.512228 7.656604 8.448163 5.942086 5.949937 10.194463 9.422661 6.248154 8.163451 4.347932 8.206072 2.506905 13.197933 2.518745 9.851895 0.000000 11.672279 4.640682 9.923040 6.201076 8.518834 7.649203 10.977199 5.473661 11.094004 3.950907 11.451660 3.435542 11.107008 3.442898 11.816290 2.174584 11.479170 2.183545 11.829619 1.095585 8.529530 8.248662 7.891332 8.149328 11.937438 10.986804 5.918601 5.926445 10.145705 6.118865 11.014791 4.360516 12.256206 2.508072 11.670530 2.519998 12.278780 0.000000 0.989116 10.365997 3.952236 6.672530 4.778065 5.610176 3.808747 7.698749 3.251276 8.788917 1.992826 10.080436 4.411253 8.756154 2.527781 11.174538 4.694438 9.986453 3.931292 11.130650 5.612995 4.473952 5.133284 6.170708 3.678692 4.886729 8.292420 7.317975 3.236089 7.227362 5.370448 7.872171 2.358389 12.160682 5.775800 10.153757 4.649255 12.090992 0.000000 10.823844 0.989261 8.600411 5.214609 7.572469 6.162405 9.952539 3.806696 10.653837 3.250465 11.069830 1.988539 11.144203 4.411597 11.911270 2.520898 11.982207 4.687725 12.345900 3.924084 7.721277 7.862250 6.278027 6.081542 10.632793 10.001863 3.395305 4.029145 8.730756 5.416307 11.026764 5.358956 12.368292 2.346881 12.486319 5.769126 13.102500 4.641064 11.334039 0.000000 0.6873185 0.1029828 0.0952650 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10388 LenP2D= 32526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.113748656155 -880.220601023016 -0.106852366861 -880.433755801427 -0.213154778411 -880.444534588851 -0.010778787424 -880.456028355423 -0.011493766572 -880.456990948259 -0.000962592836 -880.457005773167 -0.000014824908 -880.457012133882 -0.000006360715 -880.457095989350 -0.000083855467 -880.457096106712 -0.000000117363 -880.457096389363 -0.000000282651 -880.457096531084 -0.000000141721 -880.457096545180 -0.000000014095 -880.457096545344 -0.000000000165 -880.457096545434 -0.000000000090 -880.457096545458 -0.000000000024 -880.457096545 16 8.766471386187e+02 -4.860555218502e+03 1.699420473991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40956127e-02 2.13264406e-01 3.51712010e-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 8 8 7 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 0.001196536 -0.023507808 0.012758854 0.004220778 -0.025098862 -0.004450522 0.003319073 0.009982087 -0.005536607 -0.000221079 -0.013835300 0.008229733 -0.003067054 -0.011939563 0.003438251 0.000481843 0.014098811 -0.001214692 -0.003863040 -0.018204318 -0.004251608 -0.006371637 -0.001815662 0.002842209 0.000029990 -0.001015987 -0.004655268 0.001893470 -0.004540051 0.001357759 0.000572522 0.005931403 -0.004049820 -0.004101931 0.003943049 0.001815621 0.001765127 0.004201560 -0.004935132 -0.007720552 0.006449290 0.002935932 0.001214178 0.000005121 -0.001571698 -0.000837696 0.002365995 0.000310890 0.000817510 0.010133151 -0.006641203 -0.003742509 0.010458814 0.002341073 -0.006437602 0.009482828 0.004878331 0.010609694 0.006378675 -0.001998020 -0.000021782 -0.002396550 0.000748664 0.001815107 0.000168218 0.001574072 0.000226183 0.002039961 -0.001280447 -0.000048910 -0.000356827 -0.001757099 0.003947792 0.004666217 0.000577291 -0.000078158 0.001283551 0.004622820 -0.001054091 0.003353960 -0.000737982 -0.000700190 0.000007364 -0.003595789 -0.000490749 -0.002786033 0.001075855 0.001134451 0.001721768 -0.003882267 0.002054198 -0.000819616 -0.003545796 -0.001576826 -0.000786063 0.000045898 -0.004081882 -0.001429164 0.007719703 0.007801237 -0.003738962 -0.002616344 -0.000355677 0.004810622 -0.002155643 -0.000121164 0.005284115 0.000926368 -0.001987808 0.003279828 0.001447074 0.003351661 0.002741632 -0.000448444 -0.000134832 -0.000418418 0.000020969 0.000563822 -0.000098835 -0.000342986 0.025098862 0.005676161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.465517376655 -880.465608740577 -0.000091363922 -880.465608001288 0.000000739289 -880.465763954658 -0.000155953370 -880.465764029237 -0.000000074579 -880.465764247490 -0.000000218253 -880.465764391747 -0.000000144257 -880.465764395875 -0.000000004128 -880.465764396398 -0.000000000523 -880.465764396415 -0.000000000017 -880.465764396443 -0.000000000027 -880.465764396 11 8.760125711115e+02 -4.834610441200e+03 1.686812563502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798302 -18.789419 -13.971439 -13.966654 -9.968028 -9.960575 -9.916098 -9.913181 -9.911364 -9.910020 -9.908393 -9.906214 -9.905488 -9.905104 -9.904864 -9.904048 -9.902454 -9.902157 -9.893768 -9.892738 -0.973236 -0.965474 -0.820059 -0.805827 -0.773272 -0.766149 -0.696625 -0.686527 -0.671960 -0.663410 -0.645526 -0.599861 -0.575497 -0.568170 -0.556674 -0.535020 -0.525630 -0.518944 -0.490787 -0.482513 -0.440156 -0.438688 -0.430253 -0.425109 -0.413703 -0.411103 -0.394171 -0.385737 -0.380176 -0.376637 -0.371109 -0.370024 -0.355879 -0.352049 -0.347161 -0.338321 -0.332150 -0.321453 -0.317885 -0.309785 -0.305886 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N 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 -0.448164 -0.440918 -0.269587 -0.291191 -0.387394 -0.378874 -0.572772 -0.490745 0.362184 0.287402 0.170395 0.116173 -0.388925 -0.335904 -0.421260 -0.419433 -0.256177 -0.259102 -0.206450 -0.206277 0.190998 0.220355 0.195360 0.214088 0.232536 0.214489 0.242371 0.216173 0.276389 0.245831 0.240199 0.269535 0.225017 0.224247 0.229141 0.228738 0.228428 0.227029 0.359646 0.356450 0.00000 -9.96058 -9.91610 -9.91318 -9.91136 -9.91002 -9.90839 -9.90621 -9.90549 -9.90510 -9.90486 -9.90405 -9.90245 -9.90216 -9.89377 -9.89274 -0.97324 -0.96547 -0.82006 -0.80583 -0.77327 -0.76615 -0.69663 -0.68653 -0.67196 -0.66341 -0.64553 -0.59986 -0.57550 -0.56817 -0.55667 -0.53502 -0.52563 -0.51894 -0.49079 -0.48251 -0.44016 -0.43869 -0.43025 -0.42511 -0.41370 -0.41110 -0.39417 -0.38574 -0.38018 -0.37664 -0.37111 -0.37002 -0.35588 -0.35205 -0.34716 -0.33832 -0.33215 -0.32145 -0.31788 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0.04102 0.13854 0.21711 1.17430 0.81418 0.72768 0.68978 0.84078 0.89919 0.90290 0.13026 0.18208 0.20009 1.17428 0.81422 0.72863 0.66444 0.82250 0.90161 0.92546 0.05750 0.13889 0.22429 1.17438 0.81396 0.75580 0.37661 0.80266 0.90882 0.87905 0.14973 -0.07324 -0.14845 1.17436 0.81394 0.75243 0.41634 0.89049 0.91677 0.78782 -0.14951 -0.11143 0.22768 1.17447 0.81387 0.77147 0.36603 0.84385 0.79818 0.88269 0.16132 0.02271 0.00418 1.17445 0.81389 0.77075 0.36252 0.95375 0.75711 0.81738 -0.01743 0.02507 0.20583 1.17441 0.81406 0.75449 0.53779 0.79277 0.89654 0.91598 0.23095 0.05733 0.20908 1.17439 0.81401 0.75210 0.56156 0.95572 0.90647 0.74746 0.20099 0.02907 0.23957 1.17433 0.81413 0.74486 0.53520 0.82808 0.89369 0.91221 0.24432 0.06835 0.17793 1.17433 0.81414 0.74459 0.52814 0.91212 0.91166 0.81046 0.14597 0.07121 0.28339 1.17439 0.81419 0.75207 0.52116 0.79956 0.91325 0.89933 0.19701 0.12747 0.05254 1.17439 0.81417 0.75077 0.52289 0.90589 0.93330 0.77386 -0.02928 0.15205 0.25450 1.17442 0.81416 0.75592 0.52513 0.79436 0.90859 0.89797 0.21660 0.10884 0.01375 1.17442 0.81417 0.75590 0.51761 0.92807 0.91389 0.75961 0.05336 0.04873 0.24545 0.51588 0.29522 0.51191 0.27468 0.51565 0.28746 0.51167 0.28477 0.51222 0.25182 0.51540 0.27318 0.51033 0.26053 0.51122 0.26241 0.50213 0.21639 0.50631 0.24652 0.51595 0.25139 0.51143 0.20478 0.51321 0.27054 0.51356 0.27284 0.51573 0.25755 0.51608 0.25971 0.51580 0.25745 0.51613 0.25964 0.48350 0.15912 0.48480 0.16103 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 O O N 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 -0.458333 -0.447402 -0.279438 -0.312262 -0.381688 -0.363264 -0.561238 -0.451825 0.360672 0.281102 0.161230 0.136686 -0.383391 -0.381353 -0.393109 -0.396013 -0.250983 -0.252532 -0.209741 -0.211185 0.188904 0.213415 0.196885 0.203551 0.235954 0.211425 0.229136 0.226368 0.281478 0.247165 0.232666 0.283798 0.216248 0.213602 0.226719 0.224212 0.226754 0.224233 0.357386 0.354169 0.00000 5.49783177e-03 3.72630282e-01 4.57505518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0140 0.9471 1.1629 1.4998 -89.9400 -118.0246 -111.7773 -7.1285 -9.7275 -3.9804 16.6406 -11.4440 -5.1967 -7.1285 -9.7275 -3.9804 182.1199 -0.1982 -14.6595 1.1903 -23.1736 75.7876 -62.0545 -19.5201 3.0601 9.0498 -10473.6197 -1582.7392 -614.1153 -291.0195 -684.5193 -17.9418 -68.8077 -601.9435 -90.7435 -2109.4341 -2074.5631 -383.2651 -33.0436 -150.1749 -13.2255 0 -880.4657644 4.62E-9 1.143E-5 12.3719036,-8.5083075,-3.863596,-5.2998549,-7.2321941,-2.9593252 C01 [X(C16H20N2O2)] 0.0054978 0.3726303 0.4575055 @ 0.000004467 0.000008928 0.000006357 0.000011779 0.000005633 -0.000018051 -0.000018221 -0.000005703 -0.000000679 0.000035041 -0.000019123 0.000006560 0.000007192 0.000002244 -0.000002629 0.000011100 0.000002776 0.000008913 0.000004466 0.000021479 0.000018432 -0.000020499 0.000022240 -0.000031291 0.000004477 -0.000039333 0.000018629 -0.000009279 -0.000012827 0.000005444 -0.000005461 0.000002192 -0.000021045 -0.000001969 0.000004451 0.000015335 0.000008407 -0.000003225 -0.000019579 0.000004333 0.000041472 -0.000007644 -0.000007785 0.000000260 0.000014985 0.000021751 -0.000004998 -0.000002924 -0.000001319 -0.000003005 -0.000001223 0.000003563 -0.000010732 -0.000002897 0.000000500 0.000002342 -0.000013934 -0.000007117 0.000001329 -0.000011271 -0.000004520 -0.000007134 0.000005757 0.000000430 -0.000000170 0.000002610 -0.000004709 0.000003369 0.000001713 0.000002743 -0.000002765 0.000007995 -0.000003842 -0.000012608 -0.000002513 -0.000003891 -0.000014564 0.000003596 -0.000007792 -0.000001006 0.000014775 -0.000002364 0.000003117 0.000014339 0.000004262 0.000002440 0.000013818 -0.000006542 -0.000003756 0.000014619 -0.000000875 -0.000004408 -0.000000053 -0.000006558 -0.000012162 -0.000006909 0.000003189 0.000005355 -0.000008526 -0.000005590 0.000006431 -0.000002231 -0.000002992 -0.000005118 -0.000010926 0.000002861 0.000006037 -0.000011521 -0.000000297 0.000003871 -0.000013850 -0.000005085 0.000011410 -0.000007045 0.000005312 0.000001856 -0.000001281 -0.000009167 0.000003404 0.000024145 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000199210 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27969.inp" -scrdir="/scratch/" chk=000199210-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199210 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000039 0.087142 0.025158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.490296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.3195495361 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.844848 0.000000 3.032356 7.627760 0.000000 6.024124 4.240247 3.780860 0.000000 3.949101 6.592851 1.477784 2.484735 0.000000 4.899016 5.181130 2.474711 1.479063 1.540690 0.000000 2.822381 8.981431 1.481442 4.984570 2.507109 3.835914 0.000000 7.130188 2.820584 4.958951 1.479316 3.835719 2.485732 6.283990 0.000000 2.409476 9.669320 2.551689 5.485501 3.111794 4.571712 1.532253 6.869850 0.000000 8.270341 2.411527 6.245533 2.491116 4.967340 3.829235 7.472348 1.522950 7.878067 0.000000 1.415143 10.081359 3.191510 5.997599 3.813135 5.067113 2.562744 7.277696 1.421553 8.274534 0.000000 9.576160 1.413354 7.483686 3.788550 6.268943 5.020138 8.755335 2.552111 9.248002 1.420487 9.650310 0.000000 3.695123 10.176423 3.628940 5.942344 3.776099 5.305769 2.581019 7.403181 1.413859 8.221568 2.422485 9.609543 0.000000 8.275869 3.698975 6.504698 2.873840 5.105373 4.315831 7.567155 2.570315 7.713199 1.414283 8.080772 2.426512 7.861670 0.000000 2.472567 10.931310 4.512763 6.853044 4.887426 6.125702 3.873697 8.133947 2.476096 8.961386 1.412690 10.362049 2.816051 8.572452 0.000000 10.703056 2.471091 8.707863 4.941480 7.414915 6.278502 9.917198 3.862198 10.292358 2.472995 10.683584 1.413873 10.530088 2.817886 11.278255 0.000000 4.229625 11.021023 4.836990 6.805291 4.859741 6.327937 3.887944 8.248597 2.472943 8.912710 2.815261 10.324486 1.415674 8.364388 2.447079 11.132006 0.000000 9.548011 4.227872 7.876320 4.275399 6.453845 5.726884 8.878179 3.874035 8.928140 2.468393 9.278988 2.815216 8.951296 1.414722 9.646478 2.444962 9.328457 0.000000 3.752233 11.376847 5.193649 7.220718 5.331326 6.687122 4.389856 8.585682 2.857813 9.262922 2.441954 10.682742 2.443174 8.707544 1.413935 11.493561 1.412258 9.670213 0.000000 10.688913 3.751163 8.878369 5.135397 7.492475 6.573545 9.970218 4.378138 10.147969 2.855338 10.515609 2.443932 10.233112 2.445727 10.953511 1.413050 10.679992 1.412634 11.032878 0.000000 4.723471 6.773128 2.100891 2.757973 1.110518 2.176761 2.680714 4.149061 3.345930 5.149555 4.359262 6.411299 3.671910 5.229173 5.384635 7.495926 4.840825 6.506618 5.584983 7.535358 0.000000 3.760408 6.881114 2.186313 2.670660 1.115063 2.171300 2.900885 4.066527 2.925703 4.970148 3.413890 6.357345 3.427639 4.828095 4.241251 7.380892 4.253288 6.102855 4.604811 7.270643 1.786014 0.000000 4.563349 5.304274 2.723701 2.102367 2.175466 1.109857 4.161797 2.711324 4.790926 4.070584 4.979208 5.211393 5.703667 4.599738 6.004169 6.484077 6.624534 5.999497 6.754324 6.816027 3.092167 2.532197 0.000000 5.403960 5.143966 2.675863 2.182791 2.170163 1.116424 4.025911 2.809941 5.064716 4.257760 5.679040 5.249690 5.850687 4.984854 6.864310 6.584286 7.010179 6.374069 7.454742 7.063392 2.511590 3.088609 1.786896 0.000000 2.745864 9.670862 2.091842 5.841561 3.419464 4.557185 1.106075 7.041956 2.166147 8.321879 2.838590 9.560929 3.307936 8.516104 4.184570 10.778598 4.521481 9.857022 4.868341 10.910021 3.668270 3.881417 4.738985 4.589106 0.000000 3.906897 9.054130 2.109634 5.112104 2.765555 4.102558 1.106967 6.442486 2.160681 7.572567 3.458395 8.820986 2.652384 7.658704 4.635202 9.951683 4.065436 8.930560 4.872952 9.998941 2.473348 3.287228 4.675570 4.152740 1.783333 0.000000 7.664611 2.450686 5.232259 2.179129 4.258790 2.840770 6.572119 1.115128 7.365028 2.158412 7.879477 2.683536 7.938288 3.407803 8.853369 4.070457 8.907631 4.584251 9.328781 4.846629 4.442079 4.731095 3.179095 2.711686 7.249292 6.631693 0.000000 6.855667 3.077898 5.015141 2.099476 4.083269 2.656934 6.422623 1.109896 6.976543 2.158587 7.182937 2.996807 7.667304 3.138857 8.028058 4.289037 8.469496 4.389357 8.634197 4.852480 4.649050 4.252743 2.405488 3.040218 7.083341 6.755723 1.770270 0.000000 2.425244 7.757969 1.029595 4.083276 2.090904 2.726287 2.075136 5.113784 2.836956 6.433227 2.995115 7.654989 4.103629 6.726040 4.306670 8.897784 5.149054 8.106341 5.228367 9.094679 2.980286 2.520113 2.538847 3.022620 2.355387 2.968691 5.456133 4.943519 0.000000 6.503079 4.495583 4.055954 1.030676 2.676952 2.087072 5.071084 2.082929 5.581324 2.731331 6.296179 3.957604 5.832122 2.937712 7.133402 4.991500 6.724199 4.223193 7.325422 5.097902 2.515803 2.914416 2.976971 2.552059 6.000127 4.980489 2.515554 2.973483 4.575468 0.000000 4.569668 10.081596 3.828055 5.921260 3.846758 5.365426 2.774899 7.394066 2.163525 8.181185 3.416053 9.527721 1.097285 7.845235 3.913336 10.431529 2.178962 8.909711 3.436877 10.152022 3.424855 3.689081 5.953923 5.787559 3.559685 2.386332 7.830508 7.801905 4.523550 5.632995 0.000000 7.391190 4.558902 5.774986 2.479718 4.353737 3.827874 6.735667 2.744430 6.750599 2.149921 7.101049 3.408863 6.850008 1.094914 7.534178 3.912575 7.295741 2.191377 7.626549 3.445981 4.504352 3.919782 4.137593 4.661206 7.718961 6.859991 3.716412 3.263904 6.007549 2.549962 6.883458 0.000000 2.727820 11.398001 5.236899 7.466888 5.647988 6.739531 4.746285 8.649847 3.467968 9.460456 2.183920 10.837754 3.914459 9.071694 1.098421 11.738422 3.443453 10.117046 2.183094 11.409525 6.269510 4.968865 6.454333 7.508445 4.932996 5.602787 9.412501 8.419179 4.843816 7.856024 5.011741 8.053846 0.000000 11.693424 2.722757 9.649804 5.914419 8.396469 7.194946 10.890221 4.734473 11.326154 3.464335 11.722672 2.182846 11.587914 3.916444 12.344883 1.098581 12.216285 3.442566 12.582517 2.183215 8.466834 8.419552 7.376993 7.402318 11.722077 10.909184 4.769506 5.096713 9.829421 5.961063 11.467854 5.011067 12.793746 0.000000 5.324454 11.547332 5.724309 7.385269 5.601260 7.060115 4.762626 8.837393 3.459806 9.375301 3.910259 10.770816 2.182610 8.716849 3.441230 11.484807 1.095020 9.569817 2.179867 10.936388 5.419627 4.983364 7.452206 7.740331 5.431953 4.746893 9.499476 9.152706 6.130186 7.182044 2.510674 7.650937 4.350869 12.569625 0.000000 9.750401 5.322941 8.279216 4.902147 6.837653 6.320878 9.154941 4.749012 9.032684 3.455491 9.353509 3.910453 8.917415 2.179887 9.570753 3.439367 9.140270 1.095265 9.466734 2.179839 6.856510 6.339959 6.604695 7.065222 10.174949 9.201682 5.535025 5.243692 8.522456 4.786991 8.894413 2.529004 10.029022 4.350582 9.285689 0.000000 4.642134 12.146722 6.256305 8.057801 6.319839 7.627250 5.485230 9.392108 3.953241 9.962047 3.433481 11.376500 3.440537 9.296723 2.174816 12.103059 2.182080 10.156800 1.095443 11.544143 6.573071 5.512228 7.656604 8.448164 5.942086 5.949937 10.194463 9.422661 6.248154 8.163451 4.347931 8.206072 2.506905 13.197933 2.518744 9.851896 0.000000 11.672280 4.640683 9.923040 6.201077 8.518835 7.649203 10.977199 5.473661 11.094003 3.950908 11.451660 3.435542 11.107008 3.442897 11.816289 2.174585 11.479170 2.183545 11.829619 1.095585 8.529530 8.248663 7.891332 8.149329 11.937438 10.986805 5.918601 5.926445 10.145705 6.118866 11.014791 4.360516 12.256206 2.508072 11.670530 2.519997 12.278780 0.000000 0.989116 10.365996 3.952235 6.672530 4.778064 5.610176 3.808747 7.698749 3.251276 8.788917 1.992825 10.080436 4.411252 8.756154 2.527781 11.174538 4.694439 9.986453 3.931293 11.130650 5.612994 4.473952 5.133284 6.170708 3.678691 4.886729 8.292420 7.317974 3.236089 7.227361 5.370447 7.872170 2.358389 12.160681 5.775801 10.153757 4.649255 12.090991 0.000000 10.823845 0.989262 8.600411 5.214610 7.572469 6.162405 9.952539 3.806697 10.653836 3.250465 11.069830 1.988539 11.144203 4.411598 11.911270 2.520898 11.982207 4.687725 12.345900 3.924084 7.721278 7.862250 6.278028 6.081542 10.632793 10.001863 3.395305 4.029146 8.730756 5.416307 11.026764 5.358957 12.368293 2.346881 12.486319 5.769126 13.102500 4.641065 11.334039 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:40OONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4;s7;s8;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6873185 0.1029828 0.0952650 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= 12880 NPrTT= 65460 LenC2= 10388 LenP2D= 32526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.136251148796 -880.233888960194 -0.097637811397 -880.440200758071 -0.206311797877 -880.452461111232 -0.012260353161 -880.464518592901 -0.012057481670 -880.465694141446 -0.001175548545 -880.465712811296 -0.000018669850 -880.465721538487 -0.000008727191 -880.465789008551 -0.000067470064 -880.465788887530 0.000000121020 -880.465789316884 -0.000000429354 -880.465789384521 -0.000000067637 -880.465789396919 -0.000000012398 -880.465789397083 -0.000000000165 -880.465789397136 -0.000000000052 -880.465789397152 -0.000000000016 -880.465789397 16 8.760124434323e+02 -4.834610087636e+03 1.686812305270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208142. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.05D+02 7.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.27D+01 2.22D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.26D-01 6.42D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.62D-04 8.85D-04. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.14D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.58D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.91D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.83D-15 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.394 -15.333 208.791 -8.107 -7.176 144.622 317.756 -41.928 421.627 -21.909 -26.384 275.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2862.100S Thu Nov 2 18:59:29 2017 -18.79830 -18.78942 -13.97144 -13.96665 -9.96803 -9.96058 -9.91610 -9.91319 -9.91137 -9.91003 -9.90840 -9.90621 -9.90549 -9.90510 -9.90486 -9.90405 -9.90246 -9.90216 -9.89377 -9.89274 -0.97324 -0.96548 -0.82006 -0.80583 -0.77328 -0.76615 -0.69663 -0.68653 -0.67196 -0.66341 -0.64553 -0.59986 -0.57550 -0.56817 -0.55668 -0.53502 -0.52563 -0.51895 -0.49079 -0.48252 -0.44016 -0.43869 -0.43025 -0.42511 -0.41370 -0.41110 -0.39417 -0.38574 -0.38018 -0.37664 -0.37111 -0.37003 -0.35588 -0.35205 -0.34716 -0.33832 -0.33215 -0.32146 -0.31789 -0.30979 -0.30589 -0.30230 -0.29746 -0.29286 -0.28931 -0.28349 -0.28237 -0.22484 -0.21562 -0.19897 -0.19044 -0.16254 -0.15469 -0.03869 -0.03048 -0.02887 -0.01952 0.02623 0.03435 0.07338 0.08363 0.09249 0.09550 0.10233 0.10639 0.11168 0.12682 0.13242 0.13461 0.14171 0.14307 0.14375 0.14904 0.15420 0.15940 0.16722 0.16935 0.17435 0.17691 0.18645 0.18804 0.19494 0.19911 0.20098 0.21510 0.22171 0.23282 0.23661 0.24125 0.24274 0.24789 0.25218 0.26930 0.27404 0.27585 0.27813 0.28332 0.28644 0.29398 0.31127 0.31930 0.32270 0.32787 0.33783 0.34012 0.34308 0.34753 0.35422 0.36182 0.36694 0.37083 0.37200 0.37363 0.38103 0.38808 0.39103 0.39863 0.40002 0.40708 0.41270 0.41478 0.41928 0.42400 0.43239 0.44284 0.44548 0.45538 0.45640 0.48038 0.48388 0.49182 0.49766 0.50754 0.51371 0.52238 0.53683 0.54580 0.55440 0.58731 0.60633 0.61180 0.61773 0.62764 0.63856 0.65171 0.65616 0.69406 0.69739 0.70135 0.71271 0.71942 0.72493 0.73576 0.74311 0.75486 0.78290 0.79897 0.81574 0.86250 0.86872 0.88208 0.89368 0.90924 0.91980 0.92649 0.93500 0.95003 0.97179 0.97567 0.99215 0.99897 1.00320 1.01513 1.02124 1.03161 1.04012 1.06312 1.07158 1.09419 1.09866 1.13467 1.13990 1.15354 1.16696 1.18036 1.19028 1.19925 1.21270 1.23523 1.27272 1.28325 1.32281 1.34002 1.37776 1.46190 1.46504 1.51452 1.60113 1.72132 1.72318 22.29382 22.31803 22.52629 22.53780 22.55625 22.57557 22.58503 22.62274 22.63648 22.65750 22.65885 22.67592 22.67934 22.69557 22.77872 22.78667 31.52113 31.52758 41.51666 41.52152 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 O O N 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 -0.458304 -0.447393 -0.279392 -0.312114 -0.381693 -0.363392 -0.561258 -0.451897 0.360650 0.280989 0.161203 0.136724 -0.383440 -0.381370 -0.393112 -0.396050 -0.250941 -0.252520 -0.209734 -0.211169 0.188909 0.213426 0.196911 0.203563 0.235941 0.211440 0.229143 0.226392 0.281465 0.247153 0.232695 0.283833 0.216243 0.213623 0.226723 0.224218 0.226752 0.224228 0.357385 0.354171 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 N N C C C C C C C C C C C C C C C C -0.100919 -0.093222 0.002073 -0.064960 0.020642 0.037082 -0.113876 0.003638 0.360650 0.280989 0.161203 0.136724 -0.150744 -0.097537 -0.176870 -0.182427 -0.024218 -0.028302 0.017018 0.013059 0.00000 3.92043677e-02 4.08434572e-01 4.24118730e-01 2.15393633e+02 -1.53325984e+01 2.08790893e+02 -8.10729199e+00 -7.17649910e+00 1.44621672e+02 -3.3602 0.0006 0.0008 0.0009 5.4253 8.8765 19.3620 22.8542 26.2374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3915 22.0307 26.1199 38.5828 54.9578 79.5543 106.0014 126.6151 144.0421 162.7401 183.3412 189.1453 221.9760 255.6224 263.6689 310.0143 331.9881 360.2592 374.5099 398.6400 415.6447 434.2896 442.2388 470.6305 507.9410 522.6415 527.2165 542.7640 555.3474 596.7387 611.1404 692.6974 696.9456 716.0092 718.7787 751.6825 756.1230 757.9579 772.1898 811.6947 826.4548 829.8871 845.8673 849.1199 905.9666 934.8788 936.3334 963.2117 971.2432 990.0732 1013.8372 1029.3125 1035.2456 1040.2952 1070.9857 1072.5203 1080.5123 1125.9602 1137.2337 1145.5794 1147.8630 1153.9192 1166.9372 1169.5994 1174.6781 1193.9086 1202.3517 1232.7502 1238.5463 1241.6341 1255.8153 1274.2670 1281.3668 1305.2420 1319.5791 1331.8821 1354.4696 1386.5784 1394.6336 1402.1573 1436.3048 1438.2054 1440.1456 1448.8430 1467.6164 1474.3494 1486.4472 1489.0609 1493.1454 1497.0980 1600.9775 1602.8148 1611.2554 1617.1012 2891.9803 2903.2923 2909.1049 2972.2737 2977.6042 2985.6388 2998.5462 3046.5543 3107.5738 3108.8983 3118.6678 3132.5614 3140.9262 3148.6370 3164.2081 3164.5320 3419.7988 3444.7709 3580.1887 3581.1136 5.2319 4.9381 5.0908 4.5526 4.7251 2.5350 2.0953 4.0221 2.7749 4.4421 4.0271 3.6095 4.9684 4.2264 3.3778 2.5272 3.7528 1.1482 1.1384 3.9689 3.5143 3.2044 3.1267 3.6420 4.0431 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