Gaussian 09 GINC-KIMIK2023 CBGUSER 000243898 EM64L-G09RevD.01 20-Jan-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 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13223.inp" -scrdir="/scratch/" chk=000243898.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 000243898 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 16 16 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 11 12 5 11 25 6 12 26 6 7 15 8 16 9 17 18 10 19 20 10 21 22 23 24 13 14 27 28 29 30 31 32 1.2188 1.2188 1.4844 1.4004 1.0123 1.4844 1.4004 1.0123 1.5612 1.5413 1.1303 1.5413 1.1303 1.5319 1.1085 1.1069 1.5319 1.1085 1.1069 1.5334 1.1066 1.1071 1.1066 1.1071 1.5037 1.5037 1.1032 1.0979 1.0964 1.1032 1.0979 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 12 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 3 2 2 4 11 11 11 27 27 28 12 12 12 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 25 25 12 26 26 6 7 15 7 15 15 5 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 13 13 4 14 14 27 28 29 28 29 29 30 31 32 31 32 32 121.0883 116.8468 121.8295 121.0916 116.8449 121.8324 108.4992 110.7845 107.5054 112.6239 108.6613 108.6186 108.5 110.7793 107.5071 112.625 108.6609 108.6209 113.1172 109.3341 108.8541 109.9313 109.9351 105.3725 113.1198 109.3343 108.8537 109.93 109.9339 105.3725 111.5343 110.0051 109.6698 109.9543 109.8901 105.6182 111.5352 110.0063 109.6689 109.9541 109.8895 105.6179 120.9275 124.0934 114.977 120.927 124.0941 114.9768 109.6276 112.2325 112.6287 106.8105 107.0496 108.1989 109.6274 112.2357 112.6259 106.8111 107.0487 108.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 25 25 25 5 5 25 25 12 12 12 26 26 26 6 6 26 26 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 4 4 4 5 5 5 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 6 7 15 6 7 15 1 13 1 13 5 8 16 5 8 16 2 14 2 14 4 8 16 4 8 16 4 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 30 31 32 30 31 32 -127.662 108.2221 -10.3188 57.8132 -66.3027 175.1564 0.808 -179.7026 175.0574 -5.4532 -127.4894 108.3963 -10.1454 57.9354 -66.1789 175.2794 0.7826 -179.7195 175.0847 -5.4175 161.0974 -75.8957 44.4937 -75.8903 47.1166 167.506 44.4958 167.5027 -72.1079 71.9691 -50.891 -165.5161 -49.7563 -172.6165 72.7585 -170.1669 66.973 -47.6521 71.9741 -50.8862 -165.5111 -49.7492 -172.6095 72.7655 -170.1616 66.9781 -47.6469 54.1369 -68.1461 176.1063 176.6651 54.3821 -61.3655 -67.7739 169.9431 54.1955 54.1296 -68.1546 176.0981 176.6588 54.3747 -61.3727 -67.7816 169.9343 54.1869 -55.738 66.5762 -177.5791 66.5742 -171.1116 -55.2669 -177.5801 -55.266 60.5788 0.0113 118.5324 -119.0607 -179.4598 -60.9387 61.4683 0.0386 118.5623 -119.0304 -179.4413 -60.9176 61.4897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6766 LenP2D= 22636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.72D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00139 0.00220 0.00466 0.00523 0.00603 0.00682 0.00718 0.00975 0.01711 0.01847 0.01957 0.02022 0.03623 0.03718 0.04043 0.04075 0.04167 0.04582 0.04637 0.04769 0.04813 0.05340 0.05436 0.05605 0.06000 0.06215 0.06445 0.06954 0.06995 0.07613 0.07776 0.08089 0.08154 0.08213 0.08236 0.08442 0.09659 0.12074 0.12882 0.14017 0.14454 0.14834 0.15958 0.16003 0.16024 0.16078 0.16344 0.16914 0.17233 0.17539 0.20661 0.21461 0.22234 0.24252 0.24918 0.25477 0.26304 0.27304 0.27793 0.28778 0.28896 0.29030 0.29196 0.30693 0.31296 0.32048 0.32319 0.32763 0.32796 0.32909 0.32920 0.32946 0.32952 0.32990 0.33099 0.33298 0.33350 0.33671 0.33941 0.34105 0.34735 0.35104 0.35901 0.43869 0.45516 0.45743 0.46391 0.80000 0.95657 RFO step: Lambda=-3.12442067D-09. 1 2 0.00089315 0.00000078 0.00000069 0.00000010 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 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 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 2.39981 2.39983 2.79339 2.61965 1.92906 2.79341 2.61962 1.92907 2.93789 2.93969 2.09143 2.93965 2.09141 2.92083 2.08719 2.09981 2.92085 2.08721 2.09981 2.92685 2.09612 2.09088 2.09611 2.09089 2.88475 2.88475 2.08565 2.08558 2.08641 2.08563 2.08560 2.08642 2.12142 2.07711 2.08465 2.12156 2.07716 2.08445 1.90464 1.94399 1.85240 1.95314 1.91214 1.89466 1.90433 1.94411 1.85250 1.95316 1.91213 1.89473 1.96084 1.88803 1.90557 1.94500 1.90862 1.85229 1.96088 1.88800 1.90555 1.94490 1.90879 1.85221 1.94177 1.90662 1.91718 1.90988 1.92694 1.85953 1.94189 1.90658 1.91706 1.90975 1.92704 1.85960 2.12592 2.13676 2.02049 2.12593 2.13680 2.02045 1.90533 1.90112 1.98454 1.87010 1.90064 1.89875 1.90534 1.90116 1.98454 1.87010 1.90065 1.89868 -2.67888 1.43926 -0.61973 0.45911 -1.70594 2.51825 -0.01480 3.12226 3.13041 -0.01571 -2.67887 1.43938 -0.61983 0.45892 -1.70602 2.51796 -0.01508 3.12172 3.13033 -0.01605 2.85743 -1.26616 0.83626 -1.26611 0.89347 2.99590 0.83621 2.99580 -1.18496 1.21685 -0.93745 -2.94586 -0.92052 -3.07481 1.19996 -3.03299 1.09589 -0.91251 1.21681 -0.93736 -2.94566 -0.92026 -3.07443 1.20046 -3.03279 1.09622 -0.91207 0.95696 -1.15343 3.09598 3.07905 0.96866 -1.06511 -1.16178 3.01102 0.97725 0.95675 -1.15352 3.09589 3.07876 0.96849 -1.06528 -1.16211 3.01080 0.97703 -0.96940 1.13902 -3.10278 1.13908 -3.03569 -0.99430 -3.10279 -0.99437 1.04702 -1.02395 1.01271 3.13323 2.12220 -2.12433 -0.00381 -1.02251 1.01417 3.13463 2.12390 -2.12260 -0.00214 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00004 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 -0.00008 -0.00006 -0.00003 -0.00005 -0.00004 -0.00080 -0.00075 -0.00070 -0.00090 -0.00085 -0.00079 -0.00053 -0.00048 -0.00045 -0.00063 -0.00058 -0.00056 2.39983 2.39982 2.79340 2.61961 1.92906 2.79337 2.61962 1.92907 2.93787 2.93968 2.09143 2.93966 2.09141 2.92083 2.08719 2.09980 2.92084 2.08722 2.09981 2.92684 2.09612 2.09088 2.09611 2.09089 2.88475 2.88477 2.08567 2.08556 2.08642 2.08565 2.08557 2.08643 2.12136 2.07715 2.08467 2.12154 2.07716 2.08448 1.90456 1.94396 1.85253 1.95316 1.91214 1.89461 1.90434 1.94410 1.85246 1.95320 1.91215 1.89472 1.96082 1.88800 1.90555 1.94502 1.90867 1.85227 1.96087 1.88801 1.90559 1.94490 1.90877 1.85219 1.94178 1.90661 1.91718 1.90988 1.92693 1.85955 1.94189 1.90655 1.91707 1.90976 1.92704 1.85961 2.12588 2.13677 2.02052 2.12592 2.13681 2.02044 1.90529 1.90117 1.98453 1.87014 1.90058 1.89877 1.90532 1.90119 1.98453 1.87013 1.90061 1.89869 -2.68046 1.43773 -0.62127 0.45722 -1.70777 2.51641 -0.01486 3.12230 3.13066 -0.01537 -2.67895 1.43926 -0.61990 0.45875 -1.70623 2.51780 -0.01497 3.12193 3.13053 -0.01575 2.85744 -1.26614 0.83631 -1.26618 0.89342 2.99587 0.83610 2.99570 -1.18503 1.21677 -0.93753 -2.94589 -0.92048 -3.07478 1.20005 -3.03295 1.09594 -0.91242 1.21689 -0.93729 -2.94558 -0.92021 -3.07439 1.20051 -3.03278 1.09623 -0.91206 0.95698 -1.15341 3.09599 3.07904 0.96865 -1.06513 -1.16176 3.01103 0.97724 0.95674 -1.15353 3.09588 3.07876 0.96848 -1.06529 -1.16215 3.01075 0.97699 -0.96944 1.13895 -3.10283 1.13903 -3.03576 -0.99436 -3.10281 -0.99442 1.04698 -1.02475 1.01195 3.13253 2.12130 -2.12518 -0.00460 -1.02304 1.01369 3.13418 2.12327 -2.12319 -0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004739 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.381453e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 11 12 5 11 25 6 12 26 6 7 15 8 16 9 17 18 10 19 20 10 21 22 23 24 13 14 27 28 29 30 31 32 1.2699 1.2699 1.4782 1.3863 1.0208 1.4782 1.3862 1.0208 1.5547 1.5556 1.1067 1.5556 1.1067 1.5456 1.1045 1.1112 1.5456 1.1045 1.1112 1.5488 1.1092 1.1064 1.1092 1.1065 1.5265 1.5265 1.1037 1.1036 1.1041 1.1037 1.1036 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 6 6 12 3 3 3 6 6 7 4 4 4 5 5 8 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 3 2 2 4 11 11 11 27 27 28 12 12 12 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 25 25 12 26 26 6 7 15 7 15 15 5 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 13 13 4 14 14 27 28 29 28 29 29 30 31 32 31 32 32 121.5484 119.0098 119.4415 121.5567 119.0127 119.4303 109.128 111.3822 106.1344 111.9067 109.5573 108.5559 109.1103 111.3891 106.1407 111.9081 109.5569 108.5598 112.3477 108.1762 109.1808 111.4405 109.3559 106.1284 112.3501 108.1746 109.1799 111.4347 109.3659 106.124 111.2552 109.2414 109.8465 109.4279 110.4058 106.5431 111.2623 109.2389 109.8395 109.4204 110.4111 106.5474 121.8064 122.4273 115.7658 121.8067 122.4295 115.7631 109.1672 108.9264 113.7056 107.149 108.8984 108.7903 109.1679 108.9287 113.706 107.1486 108.8993 108.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 25 25 25 5 5 25 25 12 12 12 26 26 26 6 6 26 26 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 4 4 4 5 5 5 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 6 7 15 6 7 15 1 13 1 13 5 8 16 5 8 16 2 14 2 14 4 8 16 4 8 16 4 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 30 31 32 30 31 -153.4886 82.4634 -35.508 26.3048 -97.7432 144.2854 -0.8481 178.8925 179.3594 -0.9 -153.488 82.4702 -35.5134 26.2942 -97.7477 144.2687 -0.8642 178.8614 179.3546 -0.9199 163.7189 -72.5459 47.9141 -72.543 51.1922 171.6522 47.9114 171.6466 -67.8934 69.7202 -53.712 -168.7851 -52.7418 -176.1739 68.7529 -173.7778 62.7901 -52.2831 69.7182 -53.707 -168.7736 -52.7268 -176.152 68.7814 -173.7658 62.809 -52.2576 54.8297 -66.0868 177.3867 176.4166 55.5001 -61.0264 -66.5648 172.5186 55.9922 54.8179 -66.0921 177.3816 176.4002 55.4902 -61.0361 -66.584 172.506 55.9797 -55.5426 65.2608 -177.7762 65.2644 -173.9321 -56.9692 -177.7766 -56.9731 59.9898 -58.6681 58.0237 179.5206 121.5931 -121.7151 -0.2182 -58.5855 58.1075 179.6013 121.6908 -121.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450508 0.000000 2.280602 4.762879 0.000000 4.764794 2.280591 3.738705 0.000000 2.802450 3.997373 1.484363 2.472069 0.000000 3.999212 2.802495 2.472068 1.484350 1.561166 0.000000 3.756291 5.157409 2.490524 3.149626 1.541315 2.581505 0.000000 5.158512 3.758625 3.149689 2.490423 2.581510 1.541302 2.973120 0.000000 4.949153 5.714187 3.134733 3.736492 2.564425 2.993987 1.531870 2.534223 0.000000 5.713630 4.951294 3.736524 3.134721 2.993989 2.564456 2.534205 1.531876 1.533360 0.000000 1.218788 5.433731 1.400438 4.710001 2.512236 3.620118 3.490350 4.507384 4.372117 5.112947 0.000000 5.434508 1.218788 4.708910 1.400434 3.618971 2.512262 4.506629 3.491712 5.113275 4.373467 5.495924 0.000000 2.408524 6.520650 2.449606 6.017347 3.845674 4.774024 4.704494 5.394110 5.291626 6.044154 1.503659 6.750468 0.000000 6.521460 2.408528 6.016502 2.449597 4.773154 3.845677 5.393419 4.705416 6.044367 5.292660 6.750559 1.503656 8.087566 0.000000 2.326242 3.908468 2.118995 2.589996 1.130265 2.200896 2.183011 3.531929 3.517669 3.965946 2.558546 3.498329 4.047577 4.493379 0.000000 3.911859 2.325839 2.589969 2.119008 2.200894 1.130270 3.531937 2.183033 3.965943 3.517708 3.500453 2.558358 4.494997 4.047478 2.609143 0.000000 3.494917 6.051679 2.667990 4.141759 2.176198 3.529143 1.108529 3.971082 2.175596 3.493133 3.313302 5.445349 4.432853 6.301429 2.552269 4.344148 0.000000 4.334488 5.119282 3.423808 2.932983 2.168772 2.920085 1.106906 3.426476 2.174428 2.847051 4.317550 4.254648 5.646881 4.856982 2.416607 3.953887 1.761997 0.000000 6.053482 3.498880 4.141841 2.667835 3.529142 2.176191 3.971039 1.108532 3.493136 2.175588 5.446540 3.315560 6.302531 4.434403 4.344128 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AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707639 0.000000 2.321662 5.085175 0.000000 5.084480 2.321660 3.743217 0.000000 2.834800 4.269531 1.478197 2.471199 0.000000 4.269436 2.834976 2.471461 1.478207 1.554663 0.000000 3.373955 5.235978 2.506343 3.111859 1.555617 2.577122 0.000000 5.236089 3.374229 3.112212 2.506437 2.577126 1.555597 2.988142 0.000000 4.525586 5.541464 3.125476 3.718294 2.576310 3.007336 1.545636 2.554238 0.000000 5.541292 4.525784 3.718311 3.125618 3.007259 2.576338 2.554122 1.545646 1.548822 0.000000 1.269927 6.247694 1.386259 4.859492 2.500220 3.744152 3.274391 4.493375 4.094549 4.967782 0.000000 6.247076 1.269936 4.859735 1.386242 3.743973 2.500316 4.493026 3.274668 4.967843 4.094806 5.980274 0.000000 2.453999 7.232215 2.468163 6.143380 3.861433 4.877153 4.608517 5.381843 5.118600 5.948007 1.526543 7.166144 0.000000 7.230797 2.454035 6.143222 2.468116 4.876662 3.861460 5.381214 4.608973 5.948065 5.119123 7.165520 1.526546 8.454884 0.000000 2.505293 4.435480 2.078263 2.624786 1.106736 2.189471 2.177285 3.525170 3.514834 3.980378 2.605104 3.798068 4.075951 4.737841 0.000000 4.435504 2.505775 2.625145 2.078346 2.189457 1.106725 3.525166 2.177311 3.980433 3.514870 3.798430 2.605389 4.738714 4.076081 2.574187 0.000000 2.822194 6.219757 2.689834 4.087355 2.170664 3.514769 1.104493 3.986083 2.203846 3.522356 2.977837 5.471784 4.279265 6.305408 2.503641 4.334299 0.000000 4.050679 5.148316 3.446702 2.856835 2.188716 2.887638 1.111170 3.421275 2.182234 2.847204 4.175661 4.191915 5.596964 4.793381 2.453777 3.905276 1.771005 0.000000 6.219893 2.822468 4.087853 2.689894 3.514754 2.170633 3.985955 1.104505 3.522399 2.203790 5.472292 2.978154 6.306406 4.279893 4.334262 2.503787 5.028220 4.240608 0.000000 5.148950 4.050867 2.857501 3.446744 2.887874 2.188687 3.421669 1.111169 2.847653 2.182371 4.192722 4.175841 4.794459 5.597298 3.905474 2.453643 4.241257 4.117388 1.770962 0.000000 4.361056 6.049509 2.849158 4.437841 2.865066 3.412748 2.179298 2.837252 1.109217 2.184510 3.715614 5.655444 4.461397 6.786527 3.873801 4.190117 2.508549 3.093357 3.855630 2.680740 0.000000 5.199083 6.412547 4.116871 4.500490 3.529704 4.015139 2.185043 3.515832 1.106445 2.195013 4.922758 5.732988 5.930093 6.531833 4.340825 5.036060 2.551295 2.490738 4.370147 3.853798 1.775807 0.000000 6.049104 4.361118 4.437814 2.849340 3.412633 2.865112 2.836971 2.179273 2.184411 1.109215 5.655242 3.715831 6.786372 4.461985 4.190021 3.873881 3.855321 2.680048 2.508373 3.093420 3.097312 2.508568 0.000000 6.412483 5.199270 4.500497 4.117022 4.015056 3.529664 3.515794 2.184966 2.195086 1.106451 5.732986 4.923065 6.531797 5.930818 5.036001 4.340774 4.370236 3.853434 2.551183 2.490717 2.508747 2.541588 1.775860 0.000000 3.227028 5.030552 1.020812 4.045127 2.165800 2.601373 3.114063 2.816756 3.277543 3.611970 2.086845 5.023505 2.597491 6.428744 2.944578 2.588879 3.439585 4.090095 3.717306 2.228681 2.794201 4.320844 4.487192 4.206155 0.000000 5.029436 3.226956 4.044868 1.020821 2.601000 2.165847 2.816276 3.114230 3.611963 3.277811 5.022863 2.086721 6.428385 2.597236 2.588320 2.944619 3.716535 2.227933 3.439701 4.090248 4.487160 4.206204 2.794577 4.321163 4.523742 0.000000 2.770908 8.174628 3.196350 6.910134 4.506353 5.664999 4.938502 6.055675 5.364325 6.393278 2.157494 8.025500 1.103679 9.274019 4.744162 5.670512 4.404732 5.943761 7.043603 5.460698 4.621057 6.018039 7.249457 6.908101 3.367572 7.087579 0.000000 2.763217 7.552186 3.194450 6.630056 4.494047 5.447423 5.415896 6.131968 6.080686 6.839242 2.154362 7.545769 1.103643 8.800794 4.488481 5.138356 5.086191 6.322235 6.985705 5.578390 5.498870 6.921485 7.624224 7.478540 3.374550 6.945708 1.776077 0.000000 3.371649 7.022269 2.583964 6.178647 4.061971 4.788951 4.865112 5.040989 5.089899 5.721057 2.214618 7.114339 1.104081 8.505253 4.494938 4.564629 4.729188 5.908565 5.885961 4.273610 4.316893 5.963344 6.656071 6.168078 2.262798 6.599942 1.796235 1.794993 0.000000 8.173916 2.770460 6.910735 3.196900 5.665285 4.507006 6.056117 4.939863 6.394604 5.366110 8.025607 2.157498 9.274739 1.103670 5.670258 4.744603 7.043688 5.460642 4.406151 5.944925 7.250867 6.909503 4.622983 6.020116 7.088707 3.368184 10.089023 9.674775 9.236136 0.000000 7.549446 2.763800 6.629008 3.193840 5.446009 4.493517 6.130424 5.416108 6.838639 6.080864 7.544061 2.154399 8.799870 1.103650 5.136320 4.488149 6.983617 5.576443 5.086934 6.322299 7.623706 7.477918 5.499167 6.922020 6.945396 3.373464 9.673229 9.015836 8.890100 1.776071 0.000000 7.020937 3.371685 6.178391 2.583909 4.788461 4.061928 5.040078 4.865078 5.720566 5.089743 7.113669 2.214628 8.505049 1.104083 4.564020 4.495154 5.884686 4.272287 4.729179 5.908515 6.655679 6.167491 4.316722 5.963280 6.600056 2.262502 9.235134 8.890777 8.666998 1.796239 1.794957 0.000000 1.0276759 0.3724186 0.3311141 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6740 LenP2D= 22578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.91D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.608310171531 -650.535040823442 0.073269348089 -650.864749089902 -0.329708266460 -650.858032608488 0.006716481414 -650.957469499800 -0.099436891313 -651.002533655582 -0.045064155782 -651.003121899336 -0.000588243754 -651.003164739396 -0.000042840059 -651.003167728164 -0.000002988769 -651.003552987268 -0.000385259104 -651.003553559879 -0.000000572611 -651.003553361906 0.000000197973 -651.003553988316 -0.000000626409 -651.003553997397 -0.000000009081 -651.003553998480 -0.000000001084 -651.003553998542 -0.000000000062 -651.003553998534 0.000000000008 -651.003553998539 -0.000000000005 -651.003553999 18 6.482827943306e+02 -3.412712840950e+03 1.166363434282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60665571e-02 2.19426654e+00 3.86634130e-03 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 8 8 7 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 0.014515017 -0.043966895 -0.052417044 -0.015164420 -0.043967906 0.052239324 0.005413808 -0.003826104 -0.010152881 -0.005487225 -0.003780757 0.010127251 -0.003376320 -0.012544058 0.000036749 0.003257729 -0.012537816 -0.000001812 -0.002290107 -0.000500901 -0.008577398 0.002251690 -0.000538190 0.008549498 -0.001177844 0.007764235 -0.003878282 0.001275815 0.007745688 0.003881524 -0.002718971 0.042496197 0.043644171 0.003364060 0.042610246 -0.043468311 -0.015250971 -0.008051425 0.003661932 0.015124650 -0.008253180 -0.003688981 -0.006066157 0.009836199 0.012482241 0.006194149 0.009778869 -0.012483432 0.001073754 -0.002195735 0.001006576 0.003021120 0.001100571 -0.000346583 -0.001103059 -0.002176547 -0.001011393 -0.003004824 0.001140280 0.000361755 -0.001576190 -0.000457281 0.002008900 -0.000446542 0.000053618 -0.000257977 0.001576620 -0.000476345 -0.002020181 0.000449462 0.000043575 0.000262007 -0.005359628 0.002413845 0.006418578 0.005383347 0.002370623 -0.006405786 0.002307080 0.000610500 -0.001310316 0.002352105 0.000922597 0.004967254 -0.001254373 0.006395913 0.000088776 -0.002299241 0.000641015 0.001312485 -0.002338339 0.000979629 -0.004965714 0.001353806 0.006369538 -0.000062932 0.052417044 0.014333148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.016192142942 -651.016525378968 -0.000333236026 -651.016525854151 -0.000000475183 -651.016525983909 -0.000000129758 -651.016737369893 -0.000211385984 -651.016737792611 -0.000000422718 -651.016737622038 0.000000170573 -651.016737956281 -0.000000334243 -651.016737982629 -0.000000026348 -651.016737983039 -0.000000000409 -651.016737983116 -0.000000000077 -651.016737983110 0.000000000005 -651.016737983 12 6.477938537918e+02 -3.402626912204e+03 1.161476318117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13252 0.85921 0.97128 0.86297 1.28654 1.06188 1.03060 0.45055 0.38494 0.23665 1.13252 0.85921 0.97129 0.86297 1.28395 1.06444 1.03062 0.44986 0.38556 0.23672 1.15919 0.83111 0.82631 0.71255 0.97520 1.13677 0.99282 0.14492 0.44936 0.17225 1.15919 0.83111 0.82631 0.71252 0.97696 1.13491 0.99292 0.14800 0.44605 0.17246 1.17435 0.81409 0.72688 0.62206 0.77614 0.93373 0.88018 0.01524 0.10936 0.04732 1.17435 0.81409 0.72688 0.62207 0.77671 0.93327 0.88006 0.01565 0.10917 0.04714 1.17429 0.81418 0.72288 0.63719 0.92362 0.84815 0.88691 0.24708 0.03159 0.15212 1.17429 0.81418 0.72289 0.63718 0.92351 0.84830 0.88688 0.24709 0.03155 0.15212 1.17429 0.81428 0.72216 0.62648 0.88815 0.88499 0.88364 0.14462 0.13308 0.12291 1.17429 0.81428 0.72217 0.62646 0.88808 0.88498 0.88372 0.14469 0.13286 0.12299 1.17458 0.81423 0.79561 0.22612 0.87375 0.74316 0.85388 0.08068 0.14906 0.04269 1.17458 0.81423 0.79561 0.22612 0.87264 0.74425 0.85389 0.08134 0.14842 0.04274 1.17419 0.81432 0.72604 0.71444 0.89268 0.93804 0.90573 0.18319 0.24217 0.18871 1.17419 0.81432 0.72604 0.71444 0.89287 0.93789 0.90569 0.18347 0.24188 0.18870 0.51107 0.21463 0.51108 0.21463 0.51164 0.23261 0.51492 0.30403 0.51163 0.23263 0.51491 0.30401 0.51333 0.28424 0.51469 0.27551 0.51333 0.28425 0.51469 0.27553 0.49654 0.20149 0.49654 0.20148 0.50415 0.24375 0.50372 0.24051 0.51088 0.27947 0.50416 0.24373 0.50371 0.24053 0.51089 0.27947 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 O O N 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 -0.277136 -0.277129 -0.400483 -0.400445 -0.099332 -0.099396 -0.438012 -0.437989 -0.394605 -0.394511 0.246239 0.246173 -0.779507 -0.779496 0.274298 0.274290 0.255757 0.181050 0.255739 0.181079 0.202435 0.209795 0.202420 0.209778 0.301969 0.301982 0.252099 0.255772 0.209650 0.252115 0.255759 0.209641 0.00000 8.34420997e-03 1.22920827e+00 6.15241150e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0212 3.1243 0.0016 3.1244 -82.4365 -87.1684 -94.6951 -0.0234 -22.0174 0.1699 5.6635 0.9316 -6.5951 -0.0234 -22.0174 0.1699 -0.2682 -51.7447 0.0238 -0.3169 -7.5589 0.3273 0.0243 1.9718 -0.3975 24.4027 -2896.7963 -999.8854 -629.0236 6.3241 -348.1350 8.4218 1.9214 -281.6608 1.8926 -697.6982 -730.3841 -283.2637 1.2562 -92.4376 3.4336 0 -651.016738 5.976E-9 6.259E-6 4.2106773,0.6926257,-4.903303,-0.0173669,-16.3693617,0.1263378 C01 [X(C10H18N2O2)] 0.0083442 1.2292083 0.0006152 @ 0.000008930 -0.000001429 -0.000009921 -0.000006822 0.000005356 0.000002005 0.000000854 0.000000857 -0.000001114 -0.000002904 0.000005230 0.000014268 -0.000003382 -0.000011494 -0.000004141 -0.000000058 -0.000000405 -0.000003371 0.000008599 -0.000002855 -0.000005414 -0.000000343 -0.000000794 -0.000007650 -0.000000672 0.000000292 0.000000807 -0.000004287 0.000001972 0.000000033 0.000003956 0.000006531 -0.000000682 -0.000006419 -0.000003749 0.000022056 0.000000877 -0.000016242 -0.000014544 0.000007725 -0.000009750 0.000015969 0.000003574 0.000003205 0.000000241 -0.000000443 0.000004242 -0.000001253 0.000005062 -0.000003048 -0.000006729 0.000001590 -0.000003829 -0.000001921 -0.000005723 0.000004147 0.000006504 -0.000005233 0.000004889 0.000003225 -0.000002587 0.000000937 -0.000007246 0.000004596 -0.000000491 -0.000004139 0.000001377 -0.000002179 0.000003372 -0.000004188 0.000001633 -0.000004181 -0.000002408 -0.000001384 -0.000005442 -0.000000500 -0.000005555 0.000002588 0.000001032 0.000005497 -0.000012747 -0.000000281 0.000004450 -0.000008143 -0.000005077 0.000004033 -0.000007978 -0.000000515 0.000004782 0.000014361 -0.000000801 0.000003600 0.000011920 0.000004471 0.000001551 0.000009269 180.11919999999992 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243898 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14563.inp" -scrdir="/scratch/" chk=000243898-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 000243898 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 16 16 14 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 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 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 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 (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| 0.000434 0.000124 0.059265 0.016249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.3399897863 176 408 176 54 54 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 32 32 32 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707639 0.000000 2.321663 5.085175 0.000000 5.084481 2.321660 3.743218 0.000000 2.834800 4.269531 1.478197 2.471199 0.000000 4.269436 2.834976 2.471462 1.478206 1.554663 0.000000 3.373955 5.235978 2.506343 3.111859 1.555617 2.577122 0.000000 5.236089 3.374228 3.112212 2.506437 2.577127 1.555597 2.988142 0.000000 4.525586 5.541464 3.125476 3.718295 2.576310 3.007335 1.545635 2.554239 0.000000 5.541292 4.525784 3.718311 3.125619 3.007259 2.576339 2.554122 1.545647 1.548823 0.000000 1.269927 6.247693 1.386258 4.859491 2.500220 3.744152 3.274391 4.493375 4.094549 4.967782 0.000000 6.247076 1.269936 4.859735 1.386242 3.743973 2.500315 4.493026 3.274668 4.967843 4.094807 5.980274 0.000000 2.454000 7.232214 2.468162 6.143380 3.861433 4.877153 4.608517 5.381843 5.118599 5.948007 1.526543 7.166144 0.000000 7.230797 2.454035 6.143222 2.468116 4.876662 3.861459 5.381214 4.608972 5.948065 5.119123 7.165520 1.526545 8.454883 0.000000 2.505293 4.435480 2.078263 2.624786 1.106735 2.189471 2.177285 3.525169 3.514834 3.980379 2.605104 3.798068 4.075951 4.737841 0.000000 4.435504 2.505775 2.625145 2.078346 2.189458 1.106725 3.525166 2.177310 3.980433 3.514870 3.798430 2.605389 4.738714 4.076081 2.574187 0.000000 2.822195 6.219756 2.689834 4.087355 2.170664 3.514769 1.104493 3.986083 2.203845 3.522356 2.977837 5.471784 4.279265 6.305408 2.503641 4.334300 0.000000 4.050680 5.148316 3.446703 2.856835 2.188717 2.887638 1.111171 3.421276 2.182235 2.847205 4.175661 4.191915 5.596964 4.793381 2.453776 3.905276 1.771005 0.000000 6.219894 2.822467 4.087853 2.689894 3.514755 2.170633 3.985955 1.104505 3.522399 2.203790 5.472292 2.978155 6.306406 4.279893 4.334263 2.503787 5.028220 4.240609 0.000000 5.148951 4.050867 2.857501 3.446745 2.887874 2.188687 3.421669 1.111170 2.847653 2.182372 4.192721 4.175842 4.794458 5.597298 3.905475 2.453643 4.241257 4.117389 1.770962 0.000000 4.361056 6.049508 2.849157 4.437842 2.865067 3.412749 2.179299 2.837253 1.109218 2.184511 3.715613 5.655444 4.461396 6.786528 3.873801 4.190117 2.508550 3.093358 3.855630 2.680739 0.000000 5.199083 6.412546 4.116871 4.500490 3.529704 4.015139 2.185043 3.515832 1.106444 2.195012 4.922757 5.732988 5.930092 6.531833 4.340824 5.036059 2.551295 2.490738 4.370147 3.853798 1.775807 0.000000 6.049104 4.361118 4.437813 2.849340 3.412633 2.865111 2.836970 2.179273 2.184411 1.109214 5.655241 3.715831 6.786371 4.461985 4.190020 3.873880 3.855320 2.680048 2.508373 3.093419 3.097312 2.508567 0.000000 6.412483 5.199269 4.500497 4.117022 4.015056 3.529664 3.515794 2.184967 2.195086 1.106451 5.732985 4.923065 6.531796 5.930817 5.036000 4.340773 4.370235 3.853434 2.551183 2.490717 2.508747 2.541587 1.775859 0.000000 3.227028 5.030551 1.020812 4.045128 2.165800 2.601374 3.114063 2.816757 3.277544 3.611970 2.086844 5.023504 2.597490 6.428743 2.944578 2.588878 3.439585 4.090096 3.717307 2.228681 2.794201 4.320844 4.487192 4.206156 0.000000 5.029436 3.226955 4.044868 1.020820 2.601000 2.165846 2.816276 3.114230 3.611963 3.277811 5.022863 2.086721 6.428385 2.597236 2.588320 2.944619 3.716535 2.227933 3.439701 4.090248 4.487160 4.206204 2.794577 4.321163 4.523742 0.000000 2.770909 8.174628 3.196350 6.910135 4.506353 5.665000 4.938502 6.055675 5.364325 6.393279 2.157494 8.025500 1.103680 9.274019 4.744162 5.670513 4.404732 5.943762 7.043603 5.460698 4.621057 6.018039 7.249456 6.908101 3.367572 7.087580 0.000000 2.763217 7.552185 3.194449 6.630056 4.494046 5.447423 5.415896 6.131967 6.080686 6.839242 2.154362 7.545768 1.103643 8.800793 4.488480 5.138356 5.086192 6.322235 6.985705 5.578390 5.498870 6.921484 7.624223 7.478539 3.374550 6.945707 1.776077 0.000000 3.371649 7.022268 2.583963 6.178646 4.061970 4.788951 4.865112 5.040989 5.089898 5.721056 2.214618 7.114339 1.104080 8.505252 4.494937 4.564629 4.729188 5.908566 5.885961 4.273610 4.316892 5.963343 6.656070 6.168077 2.262798 6.599941 1.796235 1.794993 0.000000 8.173916 2.770461 6.910735 3.196900 5.665285 4.507006 6.056117 4.939863 6.394604 5.366110 8.025606 2.157498 9.274739 1.103670 5.670259 4.744603 7.043687 5.460642 4.406151 5.944925 7.250867 6.909502 4.622983 6.020115 7.088707 3.368184 10.089023 9.674775 9.236135 0.000000 7.549446 2.763801 6.629008 3.193840 5.446009 4.493517 6.130424 5.416108 6.838639 6.080864 7.544061 2.154399 8.799870 1.103650 5.136321 4.488150 6.983617 5.576443 5.086934 6.322299 7.623707 7.477918 5.499167 6.922019 6.945396 3.373464 9.673230 9.015836 8.890100 1.776071 0.000000 7.020937 3.371686 6.178391 2.583909 4.788461 4.061928 5.040077 4.865078 5.720566 5.089743 7.113669 2.214628 8.505049 1.104084 4.564021 4.495155 5.884685 4.272286 4.729179 5.908515 6.655679 6.167490 4.316722 5.963280 6.600056 2.262502 9.235134 8.890777 8.666998 1.796239 1.794957 0.000000 C10H18N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:32O1O1NNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s3;s2s4;s11;s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0276758 0.3724186 0.3311141 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= 7260 NPrTT= 36394 LenC2= 6740 LenP2D= 22578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.91D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.620178701667 -650.455279701134 0.164899000533 -650.857128295092 -0.401848593958 -650.849719258121 0.007409036971 -650.959618858118 -0.109899599998 -651.016065002804 -0.056446144686 -651.016640128137 -0.000575125332 -651.016724455027 -0.000084326891 -651.016732447218 -0.000007992190 -651.016654448628 0.000077998590 -651.016654561763 -0.000000113135 -651.016654633285 -0.000000071522 -651.016654829864 -0.000000196579 -651.016654843852 -0.000000013988 -651.016654844091 -0.000000000239 -651.016654844118 -0.000000000027 -651.016654844122 -0.000000000004 -651.016654844 17 6.477942259303e+02 -3.402627305673e+03 1.161476435112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095576. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.44D+02 5.44D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 4.70D+01 1.09D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 7.15D-02 2.64D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 5.70D-05 5.66D-04. 48 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 6.08D-09 8.23D-06. 3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 3.34D-13 5.35D-08. 1 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 1.95D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.658 -0.003 109.809 -0.667 0.011 115.933 213.382 0.000 169.673 15.962 0.040 228.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.200S 2018-01-20T05:35:34.000+01:00 -18.72815 -18.72814 -14.02924 -14.02923 -10.00107 -10.00106 -9.94827 -9.94820 -9.90408 -9.90408 -9.90191 -9.90190 -9.89948 -9.89940 -0.94334 -0.94215 -0.85694 -0.83874 -0.75015 -0.69406 -0.68932 -0.66646 -0.65062 -0.56973 -0.56712 -0.55307 -0.53134 -0.50174 -0.46515 -0.44252 -0.43198 -0.42261 -0.41281 -0.41025 -0.39754 -0.39196 -0.38048 -0.36362 -0.35929 -0.35119 -0.34774 -0.34050 -0.33798 -0.33524 -0.32978 -0.31339 -0.30681 -0.28816 -0.27551 -0.27495 -0.22249 -0.21410 -0.20072 -0.19875 -0.02308 -0.01806 0.03725 0.04661 0.08284 0.09097 0.09614 0.10153 0.10851 0.11353 0.11658 0.11928 0.14117 0.14316 0.14751 0.14985 0.15437 0.16056 0.16532 0.16611 0.17305 0.18028 0.18373 0.19890 0.19925 0.20404 0.20485 0.21883 0.22063 0.23638 0.24485 0.24586 0.25160 0.25374 0.26758 0.27017 0.27961 0.29509 0.29883 0.31613 0.31940 0.32565 0.33775 0.35676 0.35755 0.37279 0.38044 0.39588 0.40156 0.40987 0.42015 0.43168 0.44671 0.46744 0.47325 0.49250 0.50483 0.51114 0.51680 0.54765 0.55713 0.55910 0.60132 0.61055 0.63128 0.64205 0.65334 0.65687 0.72133 0.75730 0.77119 0.78592 0.79354 0.82453 0.83622 0.83785 0.84399 0.86295 0.91752 0.92065 0.94180 0.95835 0.97026 1.00118 1.02827 1.04491 1.05437 1.06899 1.07280 1.08978 1.10416 1.10681 1.12951 1.13153 1.15536 1.16335 1.17410 1.18134 1.18696 1.25735 1.27909 1.29893 1.36539 1.39910 1.49762 1.55291 1.68298 1.68395 22.39688 22.40628 22.46128 22.58846 22.60803 22.60826 22.61320 22.64860 22.66943 22.67956 31.48870 31.49175 41.55595 41.55726 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 O O N 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 -0.277178 -0.277185 -0.400606 -0.400590 -0.099041 -0.099010 -0.438544 -0.438540 -0.394270 -0.394280 0.246349 0.246327 -0.779503 -0.779503 0.274261 0.274247 0.255845 0.181122 0.255832 0.181155 0.202365 0.209740 0.202369 0.209735 0.301936 0.301938 0.252104 0.255761 0.209647 0.252121 0.255753 0.209640 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 O O N N C C C C C C C C C C -0.277178 -0.277185 -0.098670 -0.098652 0.175221 0.175237 -0.001577 -0.001552 0.017836 0.017824 0.246349 0.246327 -0.061991 -0.061989 0.00000 -9.31186204e-04 1.22917336e+00 -4.80021014e-04 1.50658241e+02 -3.24276886e-03 1.09809235e+02 -6.66781173e-01 1.09175921e-02 1.15933457e+02 -17.3452 -9.0489 -3.9238 -0.0004 0.0003 0.0003 23.4681 25.2809 56.8303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0585 25.2584 56.8269 61.7504 72.5997 85.8471 100.9614 127.7151 195.7844 199.7623 248.1815 256.7988 284.5910 364.5311 371.4971 452.0926 460.1386 462.7640 505.4280 509.9131 547.7793 592.3427 595.2324 625.5473 634.3616 664.7918 782.5647 803.5700 845.7625 861.5675 897.0362 920.3863 934.3152 968.3805 975.6339 1011.4444 1018.8969 1027.4841 1040.6119 1041.1746 1068.9742 1078.2626 1110.0285 1142.4200 1161.4383 1163.5858 1237.7701 1241.5675 1246.8187 1259.9498 1299.3065 1305.8332 1315.9606 1330.3305 1333.8791 1355.8050 1369.5670 1370.5894 1387.3491 1387.7428 1449.3482 1449.4464 1457.6661 1461.5973 1463.4087 1464.0703 1471.0398 1472.7483 1481.1359 1486.3996 1612.4010 1616.8950 2958.7842 2959.6490 2974.1814 2975.6060 2994.8609 2994.8921 3015.1712 3021.3704 3036.2582 3042.5676 3054.6447 3054.9774 3096.6140 3096.6447 3098.3606 3098.3870 3552.3966 3552.5498 4.1691 4.8780 2.7960 1.4214 1.2363 2.2057 2.8140 2.6777 3.3546 6.4582 3.3544 3.1038 2.7251 1.9318 2.8556 1.9910 2.7290 2.5496 1.3705 1.4919 3.0104 3.3128 2.6250 3.4344 3.4182 2.2697 1.9204 2.4955 2.5254 2.6533 1.9693 2.5227 3.0710 1.8533 1.7608 2.7740 1.7462 1.6309 1.6492 1.6517 1.8026 1.9946 1.2647 2.2866 1.5836 2.6192 1.3542 1.5972 1.6526 1.2664 1.7609 1.4733 1.5831 1.4915 1.3518 1.5641 1.3660 1.3271 1.2320 1.2383 1.0514 1.0457 1.4497 1.2300 1.0885 1.1376 1.1694 1.2619 1.2529 1.3337 6.2249 6.5630 1.0691 1.0689 1.0656 1.0594 1.0362 1.0362 1.0843 1.0858 1.0966 1.0998 1.0934 1.0957 1.1005 1.1005 1.0979 1.0979 1.0779 1.0780 0.0013 0.0018 0.0053 0.0032 0.0038 0.0096 0.0169 0.0257 0.0758 0.1518 0.1217 0.1206 0.1300 0.1512 0.2322 0.2398 0.3404 0.3217 0.2063 0.2285 0.5322 0.6848 0.5480 0.7918 0.8104 0.5910 0.6929 0.9494 1.0643 1.1604 0.9336 1.2591 1.5795 1.0240 0.9875 1.6720 1.0681 1.0145 1.0522 1.0549 1.2136 1.3663 0.9182 1.7583 1.2586 2.0894 1.2224 1.4507 1.5137 1.1845 1.7515 1.4802 1.6152 1.5552 1.4171 1.6940 1.5096 1.4688 1.3971 1.4051 1.3013 1.2944 1.8148 1.5481 1.3735 1.4367 1.4910 1.6126 1.6194 1.7361 9.5352 10.1092 5.5143 5.5165 5.5536 5.5264 5.4756 5.4757 5.8080 5.8399 5.9565 5.9984 6.0111 6.0248 6.2175 6.2176 6.2100 6.2102 8.0140 8.0159 2.7694 8.9506 17.7996 2.7399 0.0030 6.2359 3.0838 0.3209 3.1307 4.1759 4.2363 0.0000 0.5200 1.0901 2.6757 2.6305 20.0845 5.8068 35.8538 127.5120 14.6189 2.0061 0.6438 1.0684 1.1844 5.1506 7.4871 0.0157 1.1402 3.9896 18.6983 15.8024 2.7069 9.0655 1.1342 1.4301 0.0655 2.1367 2.6964 22.6648 0.7153 0.8663 3.5760 1.8493 11.0963 8.3254 1.1477 36.8314 18.2313 10.0214 6.3841 102.2626 5.0730 0.3112 8.4913 0.0002 0.7530 0.0286 128.4077 9.0622 0.8521 25.1268 425.5028 28.0500 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