Gaussian 09 GINC-KIMIK2070 CBGUSER 000254376 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.0856609999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21622.inp" -scrdir="/scratch/" chk=000254376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254376 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 31 16 16 16 14 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 30.9737634 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 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 0 0 0 2 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 (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 1 1 1 1 2 3 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 7 11 12 15 7 8 16 17 18 19 9 20 21 10 22 23 15 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.6545 1.6644 1.4764 1.8656 1.4544 1.4525 1.1556 1.5241 1.5382 1.1134 1.1118 1.1099 1.1059 1.5329 1.107 1.1077 1.5378 1.1087 1.1092 1.4533 1.1154 1.1157 1.5186 1.1072 1.1079 1.5183 1.1091 1.1089 1.0946 1.0976 1.1008 1.097 1.1 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 10 10 22 9 9 9 15 15 24 2 2 2 13 13 26 3 3 3 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 11 12 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 15 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 103.8372 111.2562 106.5459 115.992 98.7558 118.756 117.3134 115.9474 110.7252 110.8539 111.2552 108.9376 109.1879 105.7322 108.5314 109.1658 110.7733 111.0528 112.0388 105.2375 111.123 109.8635 109.6322 110.1404 110.1099 105.8364 111.0535 110.2025 110.1714 109.8687 109.7773 105.6279 111.2529 110.3279 110.229 109.5866 109.6374 105.654 103.9753 107.0617 111.354 111.8762 111.8145 110.4969 110.9178 101.041 110.4109 112.0071 112.3942 109.5117 111.8404 111.44 110.5416 108.4615 108.1957 106.1393 110.9825 112.5434 111.4418 106.8218 107.6574 107.1247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 5 5 15 15 10 10 32 32 -1 -2 180.0738 estimate D2E/DX2|estimate D2E/DX2 179.857 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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 6 18 19 6 18 19 6 18 19 13 26 27 14 28 29 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 15 24 25 15 24 25 15 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -42.5733 -168.0314 61.1199 -92.6003 29.7763 157.846 58.2908 179.463 -65.1054 165.64 -73.1878 42.2438 -68.1812 52.9911 168.4227 154.3652 -87.0783 33.8035 81.1044 -159.9941 -44.1641 -179.5825 60.4142 -56.9498 59.3896 -60.6137 -177.9777 -57.9656 -177.969 64.6671 179.2531 57.1093 -58.7991 -58.5913 179.265 63.3565 56.4279 -65.7159 178.3757 179.2248 -58.7902 57.3767 -58.7924 63.1926 179.3595 57.5554 179.5403 -64.2928 178.3821 56.5338 -59.7732 56.2029 -65.6454 178.0476 -59.5401 178.6116 62.3045 170.2087 -68.1966 49.5827 55.0114 176.6061 -65.6147 -69.54 52.0547 169.8339 166.7877 -73.5564 46.8112 54.7251 174.381 -65.2513 -69.0663 50.5896 170.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7849 LenP2D= 24526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00263 0.00268 0.00280 0.00332 0.00398 0.00464 0.00549 0.00991 0.02237 0.02676 0.03525 0.03587 0.03608 0.03695 0.04773 0.04799 0.04809 0.04823 0.04847 0.05269 0.05579 0.05626 0.05690 0.05712 0.05728 0.05781 0.05853 0.05938 0.06095 0.07049 0.08107 0.08147 0.08182 0.08220 0.08256 0.09519 0.11031 0.11803 0.12047 0.12080 0.12088 0.12121 0.13333 0.13486 0.13983 0.15845 0.15918 0.15970 0.16007 0.16015 0.16019 0.16175 0.16311 0.18600 0.19703 0.20251 0.21634 0.21827 0.21873 0.21917 0.21944 0.22284 0.22855 0.23222 0.25366 0.28737 0.28869 0.29202 0.30171 0.30522 0.30632 0.32009 0.32049 0.32243 0.32417 0.32613 0.32673 0.32711 0.32739 0.32818 0.32854 0.32873 0.32933 0.32982 0.33070 0.33623 0.33745 0.33980 0.34010 0.34158 0.34318 0.35239 0.37130 0.37850 0.38233 0.41965 0.60621 1.25964 RFO step: Lambda=-3.12649804D-08. 1 2 0.00135952 0.00000086 0.00000056 0.00000004 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 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 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 3.30574 3.29886 3.00446 3.53120 2.81274 2.82296 2.25528 2.91637 2.92089 2.09291 2.09334 2.08766 2.08748 2.91882 2.09769 2.09686 2.93799 2.09100 2.09063 2.78404 2.09298 2.09272 2.88548 2.09790 2.09154 2.89526 2.08351 2.09087 2.09015 2.08441 2.08463 2.09049 2.08651 2.08682 1.84293 1.92951 1.85191 2.01560 1.75365 2.04955 2.09417 2.05334 1.94986 1.90848 1.91674 1.91250 1.91561 1.85839 1.95365 1.84661 1.87647 1.94258 1.95569 1.88358 1.95651 1.91331 1.90877 1.91105 1.91167 1.86003 1.94641 1.91934 1.91893 1.90651 1.90707 1.86366 1.97159 1.91856 1.91867 1.89307 1.89474 1.86384 1.85633 1.90817 1.91047 1.93831 1.95160 1.89829 1.95495 1.80258 1.89672 1.95372 1.93937 1.91116 1.92333 1.92759 1.93001 1.89720 1.89582 1.88901 1.91497 1.93610 1.93693 1.88601 1.88843 1.90004 3.12871 3.14831 -0.75410 -2.94574 1.09745 -1.66416 0.47327 2.69651 1.10249 -3.06187 -1.05249 3.01798 -1.14638 0.86300 -1.06460 1.05422 3.06360 2.94530 -1.24372 0.83401 1.38805 -2.78975 -0.76132 3.07756 1.01504 -1.09595 0.95739 -1.10513 3.06707 -1.07582 -3.13835 1.03385 3.12990 1.00382 -1.02958 -1.03544 3.12167 1.08826 0.99945 -1.12663 3.12315 3.13192 -1.03352 1.01375 -1.02389 1.09385 3.14112 1.00988 3.12763 -1.10829 3.12774 1.01069 -1.03618 1.00256 -1.11450 3.12183 -1.03039 3.13574 1.08888 3.11815 -1.06861 1.02190 1.04365 3.14006 -1.05261 -1.08036 1.01606 3.10657 3.07302 -1.12764 0.98696 1.05779 3.14032 -1.02827 -1.08508 0.99746 3.11205 -0.00007 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00005 -0.00002 -0.00012 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00007 0.00003 -0.00005 -0.00004 0.00003 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-0.00066 -0.00067 -0.00067 -0.00062 -0.00064 -0.00063 -0.00064 -0.00065 -0.00065 3.30549 3.29887 3.00454 3.53125 2.81266 2.82286 2.25525 2.91628 2.92092 2.09290 2.09336 2.08765 2.08750 2.91880 2.09770 2.09685 2.93798 2.09102 2.09064 2.78401 2.09299 2.09272 2.88546 2.09794 2.09153 2.89525 2.08351 2.09087 2.09014 2.08443 2.08464 2.09050 2.08651 2.08683 1.84290 1.92960 1.85192 2.01561 1.75354 2.04957 2.09417 2.05344 1.94991 1.90852 1.91676 1.91247 1.91557 1.85835 1.95380 1.84650 1.87648 1.94267 1.95566 1.88346 1.95651 1.91330 1.90876 1.91106 1.91167 1.86003 1.94645 1.91931 1.91894 1.90652 1.90707 1.86363 1.97158 1.91853 1.91868 1.89311 1.89479 1.86379 1.85639 1.90830 1.91053 1.93823 1.95148 1.89826 1.95498 1.80256 1.89673 1.95368 1.93934 1.91120 1.92337 1.92755 1.93001 1.89721 1.89586 1.88897 1.91496 1.93616 1.93692 1.88597 1.88845 1.90002 3.12875 3.14830 -0.75435 -2.94603 1.09707 -1.66542 0.47210 2.69529 1.10184 -3.06240 -1.05321 3.01726 -1.14698 0.86221 -1.06538 1.05356 3.06275 2.94631 -1.24270 0.83511 1.38768 -2.79016 -0.76168 3.07732 1.01479 -1.09609 0.95712 -1.10541 3.06690 -1.07608 -3.13861 1.03370 3.12968 1.00358 -1.02982 -1.03560 3.12149 1.08809 0.99921 -1.12689 3.12290 3.13206 -1.03336 1.01385 -1.02375 1.09401 3.14123 1.01003 3.12780 -1.10817 3.12775 1.01068 -1.03611 1.00257 -1.11450 3.12189 -1.03035 3.13577 1.08898 3.11876 -1.06801 1.02243 1.04410 3.14052 -1.05223 -1.07972 1.01670 3.10714 3.07236 -1.12831 0.98629 1.05716 3.13968 -1.02890 -1.08571 0.99680 3.11140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.005611 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.308291e-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 1 1 1 1 2 3 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 7 11 12 15 7 8 16 17 18 19 9 20 21 10 22 23 15 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.7493 1.7457 1.5899 1.8686 1.4884 1.4938 1.1934 1.5433 1.5457 1.1075 1.1077 1.1047 1.1046 1.5446 1.1101 1.1096 1.5547 1.1065 1.1063 1.4733 1.1076 1.1074 1.5269 1.1102 1.1068 1.5321 1.1025 1.1064 1.1061 1.103 1.1031 1.1062 1.1041 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 10 10 22 9 9 9 15 15 24 2 2 2 13 13 26 3 3 3 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 11 12 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 15 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.5921 110.553 106.1066 115.4855 100.4769 117.4308 119.9868 117.6478 111.7187 109.3477 109.8213 109.5783 109.7565 106.4777 111.9361 105.8032 107.5136 111.3018 112.0526 107.9213 112.0996 109.6246 109.3643 109.495 109.5304 106.5721 111.5212 109.9699 109.9466 109.2351 109.267 106.7801 112.964 109.9255 109.9315 108.4651 108.5606 106.7901 106.36 109.33 109.462 111.0568 111.8183 108.7641 112.0105 103.2802 108.6741 111.9398 111.1175 109.5012 110.1988 110.4428 110.5817 108.7018 108.6226 108.2323 109.7198 110.9304 110.978 108.0602 108.199 108.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 5 15 10 32 -1 179.2618 -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 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 6 18 19 6 18 19 6 18 19 13 26 27 14 28 29 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 15 24 25 15 24 25 15 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -43.2068 -168.7783 62.8792 -95.3493 27.1162 154.4987 63.1681 -175.4322 -60.3034 172.9177 -65.6827 49.4462 -60.997 60.4026 175.5314 168.7532 -71.2601 47.7854 79.5292 -159.841 -43.6202 176.3315 58.1574 -62.7932 54.8546 -63.3195 175.7299 -61.6401 -179.8141 59.2353 179.3302 57.5148 -58.9908 -59.3264 178.8582 62.3526 57.2645 -64.5509 178.9435 179.4458 -59.2163 58.0835 -58.6647 62.6732 179.973 57.862 179.1999 -63.5003 179.2064 57.9081 -59.3685 57.4424 -63.856 178.8675 -59.0371 179.6645 62.388 178.6571 -61.2269 58.5506 59.7965 179.9125 -60.31 -61.8999 58.2161 177.9936 176.071 -64.6088 56.5486 60.6068 179.927 -58.9156 -62.1703 57.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.0856609999999 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.654537 0.000000 1.664384 2.612448 0.000000 1.476383 2.586189 2.665269 0.000000 8.712926 8.694033 9.973155 9.096770 0.000000 2.758685 3.186393 4.022048 3.426059 5.987526 0.000000 1.865556 2.824152 2.682496 2.882718 7.355570 1.524059 0.000000 4.167821 4.608198 5.186065 4.863151 4.911815 1.538230 2.519559 0.000000 5.286518 5.460088 6.506133 5.795079 3.476599 2.532902 3.881978 1.532944 0.000000 6.642645 6.882362 7.712053 7.201859 2.608863 3.899363 5.051083 2.531527 1.537841 0.000000 2.657286 1.454411 2.933261 3.899398 8.938369 3.754787 3.282734 4.895056 5.799136 7.072041 0.000000 2.644864 3.426857 1.452459 3.023649 11.284613 5.298260 4.030200 6.544869 7.821124 9.074383 3.864705 0.000000 3.859722 2.342728 4.098223 4.832976 9.797623 5.035430 4.746865 6.194072 6.893571 8.190933 1.518630 4.658148 0.000000 3.317897 3.372787 2.447382 3.702733 11.886063 5.996689 4.921322 7.343231 8.494406 9.826921 3.637643 1.518329 3.924938 0.000000 7.755097 7.835466 8.947657 8.208214 1.155610 5.001830 6.304988 3.820306 2.469235 1.453255 8.060423 10.281860 9.027799 10.944343 0.000000 2.941752 3.514424 4.415295 3.093745 6.021473 1.113400 2.184160 2.171973 2.756183 4.179038 4.415260 5.510043 5.577963 6.232499 5.122820 0.000000 2.934043 2.735366 4.246645 3.708511 5.988934 1.111800 2.188015 2.174036 2.742078 4.179511 3.174174 5.492968 4.269753 5.917367 5.101964 1.773990 0.000000 2.464097 3.773077 2.995710 3.128189 7.610177 2.184030 1.109913 2.785311 4.210044 5.205219 4.298295 4.207728 5.770119 5.356680 6.525011 2.544832 3.114687 0.000000 2.483268 3.106629 2.750016 3.765054 7.582376 2.193288 1.105857 2.771127 4.198669 5.191115 3.049143 4.198576 4.562149 5.012833 6.502181 3.117528 2.588579 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0.000000 1.589892 2.746037 2.821987 0.000000 8.921027 9.054361 10.258532 9.225798 0.000000 2.833392 3.359998 4.183906 3.489806 6.110324 0.000000 1.868632 2.892340 2.779482 2.959191 7.497126 1.543275 0.000000 4.236623 4.794877 5.331804 4.913197 5.009830 1.545670 2.556603 0.000000 5.393856 5.700045 6.693691 5.850623 3.565874 2.563428 3.935137 1.544572 0.000000 6.753202 7.131540 7.891734 7.264785 2.666631 3.944099 5.118711 2.562173 1.554720 0.000000 2.806830 1.488436 3.178901 4.117572 9.412600 4.019074 3.441644 5.194402 6.149148 7.437898 0.000000 2.774742 3.669952 1.493849 3.191088 11.579011 5.480644 4.151820 6.698898 8.019624 9.257018 4.172776 0.000000 4.073904 2.413979 4.514749 5.111465 10.063827 5.164214 4.853414 6.338158 7.056616 8.369459 1.526931 5.242083 0.000000 3.448766 3.634526 2.508878 3.827717 12.328824 6.247999 5.074691 7.590900 8.805821 10.135252 3.981509 1.532108 4.644958 0.000000 7.918481 8.148403 9.183167 8.305405 1.193443 5.087493 6.408710 3.882236 2.524859 1.473252 8.487832 10.524045 9.255446 11.327229 0.000000 2.968863 3.656862 4.506746 3.076658 6.164178 1.107519 2.177342 2.182422 2.802270 4.240628 4.633643 5.610732 5.683670 6.388651 5.228941 0.000000 3.036932 2.935155 4.463902 3.800034 6.140789 1.107747 2.183616 2.184888 2.788794 4.238931 3.462666 5.755689 4.386966 6.269967 5.213543 1.774732 0.000000 2.415912 3.816303 2.959491 3.171852 7.736318 2.200199 1.104741 2.809802 4.254621 5.260074 4.415177 4.188420 5.869062 5.368898 6.612781 2.555119 3.110318 0.000000 2.440161 3.065399 2.836859 3.830200 7.761515 2.209545 1.104648 2.857750 4.284486 5.310962 3.101866 4.324379 4.565622 5.161280 6.647651 3.111170 2.547279 1.786540 0.000000 4.552617 4.952739 5.396985 5.515311 5.308392 2.184907 2.781462 1.110051 2.182268 2.791013 5.028649 6.849124 6.181460 7.704200 4.160995 3.099364 2.549675 3.118938 2.631306 0.000000 4.511745 5.410810 5.445993 5.041542 5.317414 2.181211 2.789016 1.109608 2.182396 2.784926 5.900298 6.739444 7.159563 7.809078 4.165016 2.528016 3.098423 2.586029 3.198998 1.779345 0.000000 5.517878 5.475006 6.880899 6.061403 3.612352 2.806764 4.235484 2.185743 1.106512 2.185183 5.808248 8.221192 6.518232 8.833862 2.761618 3.149082 2.575590 4.795709 4.469091 2.536710 3.099988 0.000000 5.477025 5.883388 6.914212 5.625602 3.630573 2.797349 4.236148 2.185297 1.106315 2.185451 6.569379 8.124366 7.442953 8.918255 2.774152 2.580117 3.110778 4.465571 4.822032 3.099705 2.542079 1.776267 0.000000 6.958174 7.244791 7.936740 7.686314 3.197419 4.238884 5.235607 2.793397 2.194883 1.107558 7.330372 9.366697 8.260852 10.222858 2.104940 4.779870 4.445110 5.429132 5.194344 2.563096 3.108204 2.547921 3.102736 0.000000 6.935914 7.565299 7.979404 7.354835 3.199898 4.240886 5.249195 2.805066 2.194857 1.107421 7.955763 9.295035 9.014413 10.307287 2.106061 4.430609 4.780110 5.155423 5.515892 3.136515 2.569502 3.102485 2.538546 1.778110 0.000000 3.134862 2.131154 3.611761 4.558362 8.587677 3.529011 3.116972 4.466307 5.401821 6.583781 1.110160 4.845675 2.186796 4.903902 7.646130 4.343033 2.924868 4.140160 2.567117 4.143447 5.247184 5.031118 5.966074 6.376962 7.147015 0.000000 2.953151 2.130306 2.670184 4.339750 10.218179 4.615725 3.690895 5.734994 6.862519 8.082773 1.106796 3.551228 2.193797 3.341784 9.233403 5.251677 4.264469 4.491698 3.219422 5.495282 6.301196 6.636590 7.310992 7.920202 8.504403 1.802205 0.000000 3.632790 4.591357 2.050335 4.147276 12.176228 6.140893 4.693660 7.206808 8.616822 9.745696 4.876634 1.102543 5.996498 2.196645 11.078720 6.353758 6.500189 4.566037 4.720160 7.260448 7.145853 8.884700 8.786908 9.784616 9.711098 5.450396 4.091118 0.000000 2.865135 4.017001 2.124673 2.711210 11.512795 5.500200 4.297334 6.745703 7.997997 9.259947 4.833544 1.106442 5.884065 2.189307 10.485115 5.416214 5.881641 4.189456 4.724155 7.063736 6.690072 8.279085 7.956842 9.493721 9.226202 5.486601 4.397571 1.803964 0.000000 4.943148 3.391362 5.155150 6.110548 10.497431 5.873355 5.523048 6.888050 7.609709 8.810198 2.172822 5.906076 1.106062 5.276411 9.694032 6.519175 5.080937 6.528678 5.040401 6.566521 7.735001 7.020707 8.115649 8.571130 9.495545 2.528700 2.551826 6.526269 6.668522 0.000000 4.269268 2.668798 4.583358 5.087877 10.938446 5.824306 5.406432 7.122542 7.871627 9.248122 2.173634 4.998325 1.103021 4.122170 10.136856 6.202432 5.124694 6.349488 5.236382 7.060499 7.876361 7.380532 8.154633 9.209253 9.846354 3.102283 2.530638 5.795221 5.607989 1.795105 0.000000 4.375919 2.648510 5.173092 5.246302 9.435389 4.997105 5.021561 6.143779 6.634235 7.972793 2.175482 5.967336 1.103139 5.444564 8.717564 5.437666 4.071099 6.093671 4.860075 6.071348 7.055393 5.979130 6.965929 7.927895 8.699612 2.536287 3.107085 6.806301 6.472105 1.794310 1.787446 0.000000 4.425571 4.673627 3.457990 4.549215 13.337953 7.253405 6.075617 8.601555 9.815839 11.149501 5.053916 2.171380 5.592762 1.106238 12.340489 7.313971 7.313457 6.272212 6.207543 8.751683 8.759980 9.873606 9.873749 11.267705 11.279261 5.999645 4.399917 2.540653 2.540597 6.193795 4.943936 6.386760 0.000000 3.159389 3.037923 2.817618 3.346664 11.880670 5.905116 4.949275 7.349913 8.428525 9.840008 3.625672 2.185198 4.099060 1.104131 10.940006 5.950950 5.807040 5.387777 5.158988 7.551850 7.666347 8.375417 8.470334 9.995418 10.084279 4.632373 3.274248 3.112444 2.525964 4.884634 3.481594 4.755464 1.788909 0.000000 3.856187 3.739994 2.755667 4.579329 12.510798 6.492986 5.286891 7.764156 9.004782 10.286911 3.654356 2.185925 4.226196 1.104298 11.497252 6.803590 6.415231 5.681000 5.143929 7.724415 8.059879 8.958304 9.242178 10.260167 10.521072 4.564841 2.820824 2.548138 3.109136 4.656574 3.741030 5.170013 1.790616 1.796396 0.000000 1.0079641 0.1648312 0.1514676 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= 190 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7744 LenP2D= 24035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1013.19091310991 -1013.12218464355 0.068728466357 -1013.51189096652 -0.389706322973 -1013.67290993853 -0.161018972003 -1013.72199909743 -0.049089158906 -1013.72583887246 -0.003839775032 -1013.72645474718 -0.000615874711 -1013.72677490803 -0.000320160859 -1013.72678462517 -0.000009717130 -1013.72679324323 -0.000008618070 -1013.72679225235 0.000000990880 -1013.72679364510 -0.000001392743 -1013.72679368216 -0.000000037058 -1013.72679370735 -0.000000025195 -1013.72679370992 -0.000000002570 -1013.72679371002 -0.000000000102 -1013.72679371007 -0.000000000045 -1013.72679371005 0.000000000023 -1013.72679371 18 1.010367466352e+03 -4.687860475803e+03 1.509934465741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23097136e+00 -5.57665442e-01 2.05368821e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 8 8 8 7 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 -0.048936658 -0.002770734 0.089561792 0.002225325 0.026602934 -0.005687753 0.006779088 -0.012959635 0.019843944 0.015632600 -0.033730957 -0.119342482 -0.062556430 0.047766066 -0.033592954 -0.011043818 0.003006966 -0.002585750 0.001171545 -0.003575981 -0.001286638 0.000797528 0.000577448 -0.002285019 0.003255576 0.001678025 -0.002985334 0.001417587 -0.008968098 0.008164534 0.000772116 0.016505715 0.007240727 0.016972928 -0.015813896 0.010248773 0.001305257 0.007056566 0.000706240 0.006460332 0.006567566 -0.004485491 0.049724314 -0.042957030 0.031607275 0.002034929 -0.000334387 0.003386393 0.000846461 -0.002428938 0.000687827 0.003905207 0.003043707 -0.003746159 0.003858894 0.004099102 -0.001706281 0.000097795 0.001658471 0.001740776 -0.000473383 -0.001103527 -0.001266598 -0.000384444 -0.001134253 0.001418663 -0.000390019 -0.001082569 0.001658455 -0.000467065 0.000885319 -0.004838700 0.000422598 0.005067139 -0.000678085 0.000604420 0.001175251 0.004944436 -0.002360783 0.000678820 -0.000445763 0.005416698 0.001400302 -0.005925459 0.000381937 0.001328195 0.001242160 0.000107505 0.003278567 0.006727657 0.003654006 -0.003055897 0.000199353 -0.003484489 0.000489387 -0.000375294 0.005397525 -0.002930784 -0.000510538 -0.003008323 0.000174049 -0.003145769 -0.000136757 -0.000192912 0.005511063 0.119342482 0.019986252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.75782496506 -1013.75789600058 -0.000071035516 -1013.75788767363 0.000008326946 -1013.75789670128 -0.000009027649 -1013.75805470563 -0.000158004350 -1013.75805470721 -0.000000001575 -1013.75805482586 -0.000000118656 -1013.75805487212 -0.000000046256 -1013.75805488260 -0.000000010485 -1013.75805488319 -0.000000000588 -1013.75805488328 -0.000000000087 -1013.75805488327 0.000000000005 -1013.75805488 12 1.009234092861e+03 -4.612925126287e+03 1.473335348835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.484638 -18.788265 -18.784239 -18.737013 -14.015806 -9.962242 -9.957088 -9.953780 -9.951719 -9.934400 -9.925095 -9.921865 -9.920429 -9.897519 -9.894282 -6.455960 -4.673201 -4.672425 -4.670133 -0.956861 -0.921873 -0.870897 -0.838773 -0.763341 -0.732420 -0.698040 -0.688289 -0.667584 -0.602643 -0.573411 -0.567440 -0.547732 -0.512806 -0.470758 -0.464743 -0.458554 -0.438101 -0.435431 -0.425724 -0.410333 -0.403978 -0.388735 -0.384323 -0.373905 -0.363133 -0.358713 -0.350035 -0.339906 -0.337177 -0.332521 -0.330450 -0.322018 -0.319714 -0.307996 -0.301419 -0.301119 -0.290430 -0.288979 -0.281246 -0.250259 -0.245533 -0.235583 -0.229936 -0.033137 -0.015399 -0.011078 0.005065 0.035194 0.050250 0.058941 0.062666 0.067049 0.079337 0.094989 0.099662 0.102489 0.110544 0.111589 0.117895 0.124819 0.131216 0.135513 0.148861 0.153804 0.154700 0.162354 0.164731 0.170195 0.171400 0.177746 0.180320 0.181608 0.186634 0.192155 0.198833 0.206279 0.214696 0.219487 0.223089 0.241598 0.245471 0.265589 0.271414 0.273534 0.274010 0.281022 0.283020 0.287863 0.299882 0.304590 0.310369 0.314972 0.327531 0.343796 0.355636 0.366739 0.376827 0.393230 0.399631 0.418499 0.424217 0.429991 0.434350 0.445401 0.450035 0.481629 0.492013 0.496998 0.528098 0.539967 0.548823 0.595731 0.627192 0.632499 0.655269 0.678139 0.717673 0.738764 0.777990 0.785179 0.803359 0.809985 0.816227 0.835992 0.855008 0.881830 0.895315 0.912866 0.925103 0.933334 0.952185 0.955311 0.973002 0.982017 0.995377 1.022302 1.034338 1.053377 1.057891 1.071295 1.073384 1.079408 1.083050 1.090990 1.109228 1.126638 1.143895 1.153457 1.162812 1.198848 1.213244 1.251470 1.275165 1.288416 1.324288 1.463395 1.538898 1.579599 1.734460 4.674282 4.736803 4.815484 6.300152 22.435114 22.471331 22.485822 22.522883 22.570916 22.610271 22.613921 22.616288 22.638396 22.654004 31.481655 41.451314 41.499314 41.546423 166.673083 106.132718 29.118182 29.117991 29.118981 22.047970 15.960483 15.960573 15.957455 15.949378 15.954911 15.958201 15.958096 15.958010 15.956624 15.956892 15.606176 14.672425 14.670257 14.674027 2.478741 2.643741 2.810555 2.206406 1.379306 1.469914 1.566425 1.551588 1.522603 1.667883 1.554664 1.516863 1.228082 1.842685 1.359675 1.346684 1.076068 1.258422 0.976924 1.078298 1.299956 1.280371 1.223203 1.351619 1.410663 1.378301 1.419614 1.184841 1.392858 1.464856 1.150700 1.319324 1.284722 1.490514 1.074361 1.894734 1.914049 1.416056 1.531534 2.040652 2.219285 2.146523 2.275711 2.187723 3.158660 1.820747 1.715722 2.445554 2.105348 1.600024 1.349932 1.341690 1.354171 1.242722 1.588538 1.454975 1.148119 1.386613 1.198723 1.261829 1.296661 1.247184 1.186497 1.288604 1.361942 1.159639 1.188900 1.310429 1.372753 1.021365 1.211242 1.288825 1.349696 1.164666 1.206771 1.341677 1.445838 1.598201 1.571437 1.472876 1.411979 1.469089 1.308795 1.357742 1.343964 1.180681 1.302791 1.468213 1.301218 1.354251 1.482674 1.846547 2.031152 1.496214 1.831646 1.624875 1.905377 1.860931 2.100497 2.451256 2.069186 1.968090 2.088627 2.019763 2.019964 2.047096 1.421554 2.200896 2.130328 2.264300 2.392234 1.999240 2.143817 1.894046 2.331015 2.339023 2.119096 2.593362 2.641898 2.767322 2.737424 2.683105 3.133075 3.078865 3.055125 2.974864 3.035225 2.937395 2.986739 3.116561 3.156632 3.201625 2.933710 3.008047 2.486902 2.998004 2.957659 2.786694 2.868083 2.640403 2.696822 2.578141 2.648414 2.599272 2.708160 2.651730 2.737338 2.661483 2.653894 2.733403 2.733439 2.813082 2.875531 2.749152 3.354961 3.207853 2.939674 4.800298 4.981237 5.207653 11.473546 11.519869 11.484972 25.483883 57.416888 57.405914 57.405353 57.416147 57.410395 57.383303 57.390339 57.383630 57.377789 57.373882 80.061155 105.850889 105.848059 105.843659 431.500466 1.009234092861D+03 PT2593.400S 2018-02-14T09:34:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P O O O N 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 1.321839 -0.507866 -0.531106 -0.619248 0.012261 -0.332123 -0.769765 -0.350787 -0.381465 -0.437809 -0.234323 -0.271342 -0.682621 -0.666909 -0.171426 0.236931 0.219766 0.279594 0.257237 0.195492 0.202038 0.223999 0.227999 0.244855 0.247716 0.208015 0.238241 0.218877 0.244898 0.208081 0.233992 0.240289 0.223338 0.254215 0.217116 0.00000 -9.96224 -9.95709 -9.95378 -9.95172 -9.93440 -9.92510 -9.92186 -9.92043 -9.89752 -9.89428 -6.45596 -4.67320 -4.67242 -4.67013 -0.95686 -0.92187 -0.87090 -0.83877 -0.76334 -0.73242 -0.69804 -0.68829 -0.66758 -0.60264 -0.57341 -0.56744 -0.54773 -0.51281 -0.47076 -0.46474 -0.45855 -0.43810 -0.43543 -0.42572 -0.41033 -0.40398 -0.38873 -0.38432 -0.37391 -0.36313 -0.35871 -0.35003 -0.33991 -0.33718 -0.33252 -0.33045 -0.32202 -0.31971 -0.30800 -0.30142 -0.30112 -0.29043 -0.28898 -0.28125 -0.25026 -0.24553 -0.23558 -0.22994 -0.03314 -0.01540 -0.01108 0.00507 0.03519 0.05025 0.05894 0.06267 0.06705 0.07934 0.09499 0.09966 0.10249 0.11054 0.11159 0.11790 0.12482 0.13122 0.13551 0.14886 0.15380 0.15470 0.16235 0.16473 0.17020 0.17140 0.17775 0.18032 0.18161 0.18663 0.19215 0.19883 0.20628 0.21470 0.21949 0.22309 0.24160 0.24547 0.26559 0.27141 0.27353 0.27401 0.28102 0.28302 0.28786 0.29988 0.30459 0.31037 0.31497 0.32753 0.34380 0.35564 0.36674 0.37683 0.39323 0.39963 0.41850 0.42422 0.42999 0.43435 0.44540 0.45004 0.48163 0.49201 0.49700 0.52810 0.53997 0.54882 0.59573 0.62719 0.63250 0.65527 0.67814 0.71767 0.73876 0.77799 0.78518 0.80336 0.80998 0.81623 0.83599 0.85501 0.88183 0.89532 0.91287 0.92510 0.93333 0.95219 0.95531 0.97300 0.98202 0.99538 1.02230 1.03434 1.05338 1.05789 1.07130 1.07338 1.07941 1.08305 1.09099 1.10923 1.12664 1.14389 1.15346 1.16281 1.19885 1.21324 1.25147 1.27517 1.28842 1.32429 1.46340 1.53890 1.57960 1.73446 4.67428 4.73680 4.81548 6.30015 22.43511 22.47133 22.48582 22.52288 22.57092 22.61027 22.61392 22.61629 22.63840 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74229 1.22723 0.95513 1.02558 1.03684 0.31860 1.83057 1.82691 1.83139 0.16516 0.16642 0.16436 0.57254 0.51947 0.58487 0.35042 0.29035 0.10495 1.13247 0.85934 0.93813 0.97038 1.30096 1.02915 1.05705 0.52198 0.35644 0.34072 1.13245 0.85937 0.93741 0.95668 1.02781 1.22240 1.14152 0.31483 0.47379 0.46239 1.13272 0.85903 0.96557 1.01289 1.19515 1.16346 0.95348 0.50866 0.48365 0.35081 1.16044 0.82963 0.95350 0.74977 0.96463 0.88195 0.86223 0.18696 0.21068 0.21620 1.17428 0.81426 0.72089 0.62897 0.83749 0.91048 0.91335 0.02442 0.13873 0.14978 1.17424 0.81419 0.70936 0.79009 0.84786 0.93014 0.91530 0.12719 0.26450 0.22290 1.17430 0.81423 0.72347 0.62407 0.85437 0.90255 0.89737 0.03984 0.16032 0.15207 1.17431 0.81425 0.72560 0.62825 0.82855 0.91462 0.90908 0.03617 0.17930 0.17020 1.17425 0.81424 0.72749 0.64080 0.84781 0.91884 0.92218 0.06068 0.16231 0.15954 1.17445 0.81425 0.74871 0.60397 0.95483 0.88984 0.72421 0.16472 0.08021 0.06432 1.17446 0.81425 0.74990 0.60088 0.71071 0.90127 0.95275 0.04316 0.12248 0.18539 1.17423 0.81435 0.72736 0.67859 0.92837 0.86197 0.92482 0.22686 0.11857 0.20366 1.17424 0.81442 0.72847 0.67353 0.89509 0.89108 0.93112 0.16311 0.16002 0.22032 1.17467 0.81375 0.78792 0.33380 0.87905 0.81569 0.80259 0.15558 0.19322 0.20047 0.50977 0.25429 0.51114 0.26835 0.50453 0.20864 0.50564 0.23383 0.51303 0.29367 0.51278 0.28767 0.51237 0.26423 0.51206 0.25981 0.50495 0.24823 0.50481 0.24565 0.51664 0.28551 0.51332 0.25875 0.51513 0.26173 0.51086 0.24869 0.50710 0.28765 0.50824 0.25747 0.50822 0.25896 0.50673 0.27589 0.50787 0.23995 0.50931 0.27559 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 P O O O N 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 1.286905 -0.506629 -0.528668 -0.625422 -0.015998 -0.312641 -0.795757 -0.342586 -0.380319 -0.428151 -0.219514 -0.255248 -0.658773 -0.651397 -0.156754 0.235942 0.220514 0.286834 0.260531 0.193301 0.199556 0.223405 0.228125 0.246822 0.249542 0.197843 0.227935 0.223144 0.240445 0.205252 0.234290 0.232818 0.217381 0.252175 0.215097 0.00000 1.26958117e+00 -5.29851184e-01 2.18387325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2270 -1.3467 5.5509 6.5604 -127.7467 -97.2684 -106.6874 13.0369 -2.1003 2.2948 -17.1792 13.2991 3.8801 13.0369 -2.1003 2.2948 386.9798 31.2445 -5.5012 7.0681 -97.3534 72.2071 -27.8713 24.3414 -0.3598 -5.6417 -10320.1008 -1095.5396 -500.9544 726.2977 -591.2236 219.3908 -83.5957 -116.7045 -98.2698 -1500.2766 -1439.6306 -277.6368 47.9927 -41.9287 105.2785 0 -1013.7580549 6.029E-9 1.59E-5 -12.7723051,9.8875315,2.8847736,9.6926202,-1.5615245,1.706095 C01 [X(C10H20N1O3P1)] 1.2695812 -0.5298512 2.1838733 @ 0.000001801 0.000084908 0.000010423 -0.000019659 -0.000074075 -0.000007596 0.000038720 0.000008433 0.000010607 0.000008257 -0.000007759 -0.000030046 0.000022365 -0.000017062 0.000012741 0.000028019 -0.000028178 0.000017417 -0.000021364 0.000012460 -0.000030735 -0.000013743 0.000007318 -0.000009206 -0.000002814 -0.000013787 0.000012278 -0.000019962 0.000007820 -0.000016646 0.000006783 -0.000015622 -0.000015754 -0.000017181 -0.000016786 0.000000579 -0.000012657 -0.000005143 0.000034066 -0.000010309 -0.000015374 0.000012830 -0.000009150 0.000012308 -0.000009453 -0.000003223 0.000004727 0.000003040 -0.000003306 0.000008765 0.000001668 0.000009451 0.000002747 0.000012972 -0.000001801 -0.000001906 0.000007735 0.000001185 -0.000001792 0.000004506 0.000001705 0.000001689 -0.000001893 0.000003759 0.000003636 -0.000002377 -0.000000437 0.000002599 -0.000001942 0.000003805 -0.000005733 0.000001815 0.000002859 -0.000000539 0.000007206 -0.000009471 0.000008964 0.000000766 -0.000000747 0.000013052 0.000003285 0.000003402 0.000003247 0.000001387 -0.000001307 0.000004793 0.000000632 0.000004706 -0.000001069 -0.000004518 0.000007295 0.000002278 -0.000010184 -0.000002400 0.000001976 -0.000003943 0.000003398 0.000000084 -0.000005661 0.000004953 0.000006814 -0.000005973 -0.000002933 0.000006208 -0.000000025 213.0856609999999 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000254376 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000254376-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254376 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 31 16 16 16 14 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 30.9737634 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 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 0 0 0 2 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 (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| 0.000245 0.000043 0.134259 0.029136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.558076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.5976393270 198 452 198 63 63 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 35 35 35 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 0 213.0856609999999 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749323 0.000000 1.745680 2.783729 0.000000 1.589892 2.746037 2.821986 0.000000 8.921028 9.054362 10.258533 9.225798 0.000000 2.833393 3.359998 4.183907 3.489806 6.110324 0.000000 1.868633 2.892340 2.779483 2.959191 7.497126 1.543275 0.000000 4.236623 4.794877 5.331805 4.913197 5.009830 1.545670 2.556603 0.000000 5.393856 5.700046 6.693691 5.850623 3.565874 2.563428 3.935136 1.544572 0.000000 6.753203 7.131541 7.891734 7.264785 2.666631 3.944099 5.118711 2.562172 1.554720 0.000000 2.806830 1.488437 3.178901 4.117572 9.412601 4.019074 3.441644 5.194402 6.149148 7.437899 0.000000 2.774741 3.669951 1.493848 3.191088 11.579011 5.480644 4.151820 6.698898 8.019624 9.257018 4.172776 0.000000 4.073905 2.413979 4.514749 5.111464 10.063827 5.164214 4.853414 6.338158 7.056617 8.369459 1.526931 5.242082 0.000000 3.448766 3.634526 2.508878 3.827717 12.328824 6.247999 5.074691 7.590901 8.805821 10.135253 3.981509 1.532108 4.644959 0.000000 7.918481 8.148404 9.183167 8.305405 1.193443 5.087493 6.408710 3.882236 2.524859 1.473252 8.487832 10.524045 9.255447 11.327230 0.000000 2.968863 3.656862 4.506746 3.076659 6.164177 1.107520 2.177342 2.182423 2.802270 4.240628 4.633643 5.610733 5.683670 6.388652 5.228941 0.000000 3.036932 2.935156 4.463902 3.800034 6.140790 1.107746 2.183616 2.184888 2.788794 4.238931 3.462666 5.755688 4.386966 6.269967 5.213544 1.774733 0.000000 2.415912 3.816303 2.959491 3.171852 7.736319 2.200200 1.104742 2.809803 4.254621 5.260074 4.415177 4.188420 5.869062 5.368898 6.612781 2.555119 3.110318 0.000000 2.440162 3.065399 2.836860 3.830200 7.761515 2.209545 1.104648 2.857750 4.284486 5.310962 3.101866 4.324379 4.565623 5.161280 6.647651 3.111171 2.547279 1.786541 0.000000 4.552618 4.952739 5.396985 5.515311 5.308392 2.184906 2.781462 1.110050 2.182267 2.791013 5.028650 6.849124 6.181460 7.704201 4.160994 3.099364 2.549675 3.118938 2.631306 0.000000 4.511744 5.410810 5.445993 5.041541 5.317414 2.181211 2.789015 1.109608 2.182396 2.784927 5.900298 6.739444 7.159563 7.809078 4.165017 2.528016 3.098422 2.586029 3.198997 1.779345 0.000000 5.517879 5.475007 6.880900 6.061403 3.612352 2.806764 4.235483 2.185742 1.106512 2.185183 5.808248 8.221191 6.518232 8.833862 2.761618 3.149082 2.575590 4.795709 4.469092 2.536709 3.099988 0.000000 5.477024 5.883388 6.914211 5.625602 3.630574 2.797349 4.236147 2.185297 1.106315 2.185451 6.569379 8.124365 7.442953 8.918255 2.774153 2.580116 3.110778 4.465570 4.822031 3.099704 2.542079 1.776267 0.000000 6.958174 7.244791 7.936739 7.686313 3.197420 4.238883 5.235607 2.793396 2.194883 1.107559 7.330372 9.366696 8.260852 10.222858 2.104940 4.779869 4.445110 5.429132 5.194343 2.563095 3.108204 2.547921 3.102736 0.000000 6.935915 7.565300 7.979405 7.354835 3.199899 4.240886 5.249195 2.805066 2.194857 1.107421 7.955764 9.295034 9.014413 10.307287 2.106062 4.430608 4.780110 5.155423 5.515892 3.136515 2.569502 3.102485 2.538546 1.778111 0.000000 3.134863 2.131154 3.611762 4.558362 8.587677 3.529011 3.116973 4.466307 5.401821 6.583781 1.110160 4.845675 2.186796 4.903902 7.646130 4.343034 2.924868 4.140161 2.567117 4.143447 5.247184 5.031119 5.966073 6.376962 7.147015 0.000000 2.953150 2.130305 2.670184 4.339749 10.218179 4.615725 3.690894 5.734993 6.862518 8.082773 1.106796 3.551227 2.193797 3.341784 9.233403 5.251677 4.264468 4.491698 3.219422 5.495282 6.301196 6.636590 7.310991 7.920201 8.504403 1.802205 0.000000 3.632790 4.591357 2.050335 4.147277 12.176228 6.140894 4.693661 7.206809 8.616822 9.745697 4.876634 1.102544 5.996498 2.196645 11.078720 6.353759 6.500189 4.566037 4.720160 7.260449 7.145853 8.884700 8.786908 9.784616 9.711099 5.450396 4.091118 0.000000 2.865135 4.017001 2.124673 2.711210 11.512795 5.500200 4.297334 6.745704 7.997997 9.259947 4.833545 1.106443 5.884066 2.189308 10.485115 5.416214 5.881641 4.189456 4.724156 7.063737 6.690072 8.279085 7.956841 9.493721 9.226202 5.486602 4.397572 1.803965 0.000000 4.943148 3.391361 5.155149 6.110548 10.497431 5.873354 5.523048 6.888050 7.609709 8.810198 2.172822 5.906075 1.106061 5.276410 9.694032 6.519175 5.080937 6.528678 5.040401 6.566522 7.735001 7.020707 8.115649 8.571129 9.495546 2.528700 2.551825 6.526268 6.668523 0.000000 4.269267 2.668798 4.583358 5.087877 10.938446 5.824306 5.406432 7.122541 7.871627 9.248122 2.173634 4.998325 1.103021 4.122170 10.136856 6.202432 5.124694 6.349488 5.236382 7.060499 7.876361 7.380532 8.154632 9.209252 9.846354 3.102283 2.530638 5.795220 5.607990 1.795104 0.000000 4.375920 2.648511 5.173092 5.246301 9.435389 4.997105 5.021561 6.143780 6.634236 7.972794 2.175482 5.967335 1.103139 5.444564 8.717564 5.437667 4.071099 6.093672 4.860075 6.071348 7.055393 5.979131 6.965929 7.927895 8.699613 2.536287 3.107085 6.806301 6.472105 1.794310 1.787445 0.000000 4.425571 4.673626 3.457989 4.549215 13.337953 7.253405 6.075617 8.601555 9.815839 11.149501 5.053916 2.171380 5.592762 1.106238 12.340490 7.313972 7.313457 6.272212 6.207543 8.751684 8.759980 9.873607 9.873748 11.267705 11.279261 5.999646 4.399917 2.540653 2.540598 6.193794 4.943937 6.386759 0.000000 3.159390 3.037923 2.817619 3.346664 11.880671 5.905117 4.949276 7.349914 8.428525 9.840008 3.625673 2.185198 4.099061 1.104131 10.940006 5.950951 5.807041 5.387778 5.158989 7.551851 7.666347 8.375418 8.470334 9.995418 10.084280 4.632374 3.274248 3.112444 2.525965 4.884634 3.481595 4.755464 1.788909 0.000000 3.856187 3.739994 2.755667 4.579329 12.510798 6.492987 5.286891 7.764157 9.004782 10.286911 3.654357 2.185924 4.226197 1.104298 11.497253 6.803591 6.415232 5.681000 5.143929 7.724415 8.059879 8.958305 9.242177 10.260167 10.521072 4.564842 2.820824 2.548137 3.109136 4.656574 3.741031 5.170013 1.790616 1.796396 0.000000 C10H20NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:13,14,11,12,9,8,10,6,15,7,5,4,2,3,1/E:(1,2)(3,4)(13,14)/CRV:9.2,11.1,12.1,15.4/rA:35P4OOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s8;s9;s2;s3;s11;s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0079642 0.1648312 0.1514676 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= 9045 NPrTT= 44330 LenC2= 7744 LenP2D= 24035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1013.21719273127 -1012.91419300242 0.302999728856 -1013.36657409988 -0.452381097469 -1012.45061616690 0.915957932984 -1013.72488384509 -1.274267678187 -1013.73027123288 -0.005387387792 -1013.75546649564 -0.025195262761 -1013.75768290804 -0.002216412401 -1013.75796159384 -0.000278685796 -1013.75798051793 -0.000018924087 -1013.75809610638 -0.000115588456 -1013.75809582025 0.000000286128 -1013.75809628135 -0.000000461100 -1013.75809636262 -0.000000081265 -1013.75809639116 -0.000000028540 -1013.75809639354 -0.000000002382 -1013.75809639366 -0.000000000121 -1013.75809639370 -0.000000000040 -1013.75809639371 -0.000000000007 -1013.75809639 19 1.009233894361e+03 -4.612924611109e+03 1.473334981028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025040. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.51D-15 1.00D-09 XBig12= 1.68D+02 4.66D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.51D-15 1.00D-09 XBig12= 1.09D+02 4.77D+00. 105 vectors produced by pass 2 Test12= 8.51D-15 1.00D-09 XBig12= 5.62D-01 9.99D-02. 105 vectors produced by pass 3 Test12= 8.51D-15 1.00D-09 XBig12= 3.33D-04 1.52D-03. 53 vectors produced by pass 4 Test12= 8.51D-15 1.00D-09 XBig12= 3.09D-08 3.81D-05. 5 vectors produced by pass 5 Test12= 8.51D-15 1.00D-09 XBig12= 2.72D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 8.51D-15 1.00D-09 XBig12= 6.46D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.260 6.370 135.827 6.712 -0.519 119.619 250.691 17.299 224.687 22.778 -7.241 237.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703.100S 2018-02-14T09:41:35.000+01:00 -76.48465 -18.78828 -18.78426 -18.73703 -14.01581 -9.96225 -9.95708 -9.95378 -9.95172 -9.93439 -9.92510 -9.92187 -9.92043 -9.89752 -9.89428 -6.45597 -4.67321 -4.67243 -4.67014 -0.95687 -0.92188 -0.87090 -0.83877 -0.76334 -0.73242 -0.69804 -0.68829 -0.66758 -0.60264 -0.57341 -0.56744 -0.54774 -0.51281 -0.47076 -0.46474 -0.45856 -0.43810 -0.43543 -0.42572 -0.41033 -0.40398 -0.38874 -0.38432 -0.37391 -0.36314 -0.35871 -0.35004 -0.33990 -0.33718 -0.33252 -0.33045 -0.32202 -0.31972 -0.30800 -0.30142 -0.30112 -0.29043 -0.28898 -0.28125 -0.25027 -0.24554 -0.23560 -0.22995 -0.03315 -0.01540 -0.01108 0.00508 0.03517 0.05024 0.05893 0.06265 0.06705 0.07933 0.09499 0.09967 0.10249 0.11055 0.11158 0.11789 0.12481 0.13121 0.13551 0.14886 0.15380 0.15470 0.16234 0.16472 0.17019 0.17140 0.17774 0.18032 0.18161 0.18663 0.19216 0.19883 0.20628 0.21469 0.21948 0.22308 0.24160 0.24547 0.26560 0.27141 0.27351 0.27401 0.28104 0.28302 0.28785 0.29988 0.30458 0.31036 0.31497 0.32752 0.34379 0.35563 0.36674 0.37681 0.39323 0.39962 0.41850 0.42420 0.42999 0.43435 0.44541 0.45003 0.48162 0.49201 0.49700 0.52805 0.53986 0.54881 0.59568 0.62719 0.63251 0.65525 0.67812 0.71766 0.73872 0.77796 0.78515 0.80335 0.81000 0.81622 0.83599 0.85500 0.88183 0.89530 0.91285 0.92511 0.93333 0.95218 0.95530 0.97299 0.98201 0.99536 1.02230 1.03434 1.05338 1.05790 1.07129 1.07338 1.07941 1.08305 1.09099 1.10923 1.12664 1.14389 1.15345 1.16281 1.19884 1.21325 1.25146 1.27516 1.28841 1.32428 1.46339 1.53892 1.57957 1.73444 4.67427 4.73679 4.81547 6.30014 22.43511 22.47133 22.48582 22.52288 22.57092 22.61028 22.61392 22.61628 22.63839 22.65400 31.48165 41.45130 41.49930 41.54641 166.67307 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 P O O O N 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 1.286502 -0.506588 -0.528492 -0.625297 -0.015990 -0.312741 -0.795624 -0.342576 -0.380322 -0.428172 -0.219445 -0.255126 -0.658780 -0.651519 -0.156757 0.235946 0.220525 0.286805 0.260485 0.193303 0.199560 0.223406 0.228125 0.246827 0.249548 0.197823 0.227923 0.223118 0.240439 0.205244 0.234302 0.232816 0.217390 0.252233 0.215109 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 P O O O N C C C C C C C C C C 1.286502 -0.506588 -0.528492 -0.625297 -0.015990 0.143731 -0.248334 0.050287 0.071209 0.068203 0.206301 0.208431 0.013582 0.033213 -0.156757 0.00000 -1.37457850e+00 1.74040289e-01 -2.17738983e+00 1.87259708e+02 6.37031658e+00 1.35827377e+02 6.71209370e+00 -5.19282758e-01 1.19618770e+02 -7.3492 -5.0249 0.0015 0.0017 0.0018 12.2981 15.9606 32.1162 36.4314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8934 32.0169 36.2819 42.0293 49.9492 55.2927 71.3204 83.8780 104.6290 117.0308 125.5339 133.8747 159.1185 166.0728 203.6886 221.9473 243.4149 246.9263 282.6572 317.9358 348.4852 366.6465 371.7873 405.1128 423.6031 466.8583 535.9661 601.3454 661.5935 731.7231 735.9889 753.2139 802.9499 809.4331 813.5589 860.0093 880.1137 920.4181 924.1044 1000.8081 1016.3960 1022.2009 1028.5018 1048.0288 1057.4255 1075.0636 1086.0283 1092.4050 1104.2185 1125.1951 1131.8727 1145.7791 1222.9091 1223.4422 1255.1163 1268.0024 1273.4479 1273.9972 1292.1274 1301.9955 1313.2385 1349.7867 1355.1472 1355.4874 1362.7858 1391.7799 1392.9986 1423.3742 1448.5335 1455.6905 1462.0654 1465.0847 1467.2704 1474.5204 1476.1518 1481.8810 1487.6197 1492.0833 2198.8820 2959.2881 2959.7216 2985.1881 2985.6159 2987.3229 2994.2221 2999.4053 3005.4064 3009.1052 3020.6365 3033.8730 3034.5939 3045.5680 3068.6865 3077.2183 3081.7943 3090.0129 3091.2561 3105.1350 3108.6881 4.3957 2.8502 3.5187 3.3099 2.4403 2.4817 2.4379 3.2918 4.4766 2.4236 2.0499 3.7743 4.1651 3.5322 3.4530 1.7793 1.3523 1.8696 3.8675 4.8251 4.7590 4.2444 3.5404 4.6847 3.7097 4.9789 5.6638 5.9143 6.6780 1.1037 3.3088 1.2801 1.1227 1.1230 1.2854 3.3421 3.5472 5.0215 1.4366 4.3135 3.0932 3.1709 2.6786 3.2379 4.3364 2.4521 2.0400 2.1303 2.2177 1.2573 1.4303 1.5605 1.3434 1.2558 1.1464 1.2952 1.1803 1.1170 1.0603 1.1023 1.3437 1.3832 1.2170 1.2863 1.5007 1.2280 1.2403 1.0811 1.0817 1.0401 1.0482 1.0666 1.0671 1.0756 1.0663 1.0517 1.0931 1.0832 12.4344 1.0592 1.0599 1.0357 1.0590 1.0600 1.0365 1.0601 1.0991 1.0615 1.0577 1.1028 1.1010 1.1038 1.1048 1.1028 1.0977 1.1041 1.0984 1.1046 1.1016 0.0006 0.0017 0.0027 0.0034 0.0036 0.0045 0.0073 0.0136 0.0289 0.0196 0.0190 0.0399 0.0621 0.0574 0.0844 0.0516 0.0472 0.0672 0.1821 0.2874 0.3405 0.3362 0.2883 0.4530 0.3922 0.6394 0.9586 1.2601 1.7222 0.3482 1.0560 0.4279 0.4265 0.4335 0.5013 1.4564 1.6189 2.5064 0.7228 2.5455 1.8827 1.9521 1.6694 2.0953 2.8568 1.6698 1.4176 1.4978 1.5932 0.9379 1.0796 1.2070 1.1837 1.1075 1.0640 1.2270 1.1277 1.0682 1.0430 1.1010 1.3653 1.4848 1.3168 1.3925 1.6421 1.4015 1.4181 1.2905 1.3373 1.2985 1.3202 1.3489 1.3535 1.3778 1.3690 1.3607 1.4253 1.4209 35.4224 5.4650 5.4701 5.4378 5.5619 5.5734 5.4749 5.6192 5.8492 5.6629 5.6858 5.9805 5.9737 6.0323 6.1297 6.1527 6.1426 6.2111 6.1839 6.2753 6.2723 1.2468 0.1159 3.1231 2.9499 0.1730 1.9630 3.2660 2.5668 3.5043 2.8298 0.1859 0.5530 19.8853 2.3378 0.9948 0.0888 1.6101 3.0117 19.1556 6.8033 7.3102 5.4307 0.4793 11.8936 6.9226 38.5532 1.4835 47.7376 116.5096 7.8476 45.3649 17.9145 5.1839 3.1508 4.3816 149.4351 113.8161 1.4154 7.4543 10.4685 149.6866 133.6410 22.8480 4.7515 0.5521 0.3842 40.5493 13.9984 16.4779 9.0005 4.4079 8.5828 10.1424 22.1382 0.8466 1.5494 0.6511 0.0570 0.3144 1.3003 0.8799 3.4858 10.7105 3.5835 0.3353 26.9294 22.5188 10.9755 6.9969 10.4109 12.6543 5.5297 0.0249 2.6348 1.4893 13.4162 30.3601 1.1419 14.4135 16.0809 51.8318 15.4681 6.4403 4.8430 24.2491 37.4836 9.9366 34.4635 12.3999 25.3729 0.4643 7.2955 51.3073 1.7493 43.1749 11.5067 32.3236 35.9769 33.2277 15 8 8 8 7 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 -0.03 -0.07 0.01 0.05 -0.06 0.02 -0.02 -0.01 -0.01 -0.09 -0.07 0.00 -0.07 0.23 -0.07 -0.03 -0.06 0.01 -0.02 -0.12 0.04 -0.02 -0.08 0.03 -0.04 0.03 -0.01 -0.03 0.01 0.02 0.13 -0.04 0.03 -0.06 0.07 -0.03 0.29 0.00 0.03 -0.01 0.13 -0.07 -0.05 0.13 -0.03 -0.02 0.01 0.04 -0.05 -0.04 -0.06 -0.01 -0.14 0.11 -0.02 -0.19 0.00 -0.04 -0.17 -0.01 0.02 -0.10 0.13 -0.08 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