Gaussian 09 GINC-KIMIK2133 CBGUSER 000042723 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 1 1 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28133.inp" -scrdir="/scratch/" chk=000042723.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042723 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 21 19 38 5 11 22 12 18 21 5 6 9 7 8 13 10 15 10 12 11 16 14 17 23 24 25 26 18 27 28 29 30 19 31 20 32 33 20 34 35 36 37 1.3627 0.9725 1.3752 1.3747 1.0101 1.339 1.3372 1.4604 1.3926 1.4106 1.4312 1.4002 1.4072 1.5011 1.4055 1.4971 1.4106 1.3958 1.3949 1.4107 1.4 1.3996 1.0797 1.0915 1.0914 1.0941 1.3875 1.0855 1.0934 1.0953 1.0954 1.3994 1.0837 1.3974 1.0849 1.0834 1.3928 1.0876 1.0939 1.0933 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 5 5 11 12 12 18 5 5 6 2 2 4 4 4 8 5 5 10 6 6 10 4 4 11 7 7 8 2 2 9 3 3 8 6 6 6 24 24 25 10 10 18 7 7 7 28 28 29 9 9 19 11 11 20 3 3 14 1 1 16 17 17 19 3 3 3 35 35 36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 38 11 22 22 18 21 21 6 9 9 4 7 7 8 13 13 10 15 15 10 12 12 11 16 16 8 14 14 9 17 17 8 23 23 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 14 33 33 16 20 20 19 34 34 35 36 37 36 37 37 108.9663 110.8251 125.2356 123.9393 122.4908 118.8245 118.6847 118.5383 107.41 134.0517 107.2377 129.9339 122.8284 119.8799 120.3919 119.7281 118.3179 120.0942 121.588 120.3474 121.2168 118.4358 107.3539 134.0869 118.5592 120.0881 120.9205 118.9914 107.1733 130.0701 122.7566 120.4857 113.9488 125.5419 114.5232 110.7318 110.3272 102.3758 109.0222 109.5394 119.47 122.6879 117.8421 113.0931 110.4092 110.4117 106.703 106.7058 109.3533 119.3525 122.3478 118.2846 117.6142 121.4191 120.9667 120.1263 117.8551 122.018 119.5648 119.7038 120.7314 120.9861 118.6595 120.3544 108.7679 107.707 110.5129 110.7633 108.8866 110.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 38 38 11 11 22 22 5 5 22 22 18 18 21 21 12 12 21 21 12 12 12 18 18 18 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 5 10 10 10 6 6 12 12 6 6 10 10 4 4 16 16 4 4 11 11 7 7 8 8 2 2 9 9 10 10 27 27 9 9 31 31 11 11 32 32 1 1 16 16 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 5 5 5 5 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 4 7 4 7 9 17 9 17 8 23 8 23 14 33 14 33 35 36 37 35 36 37 2 7 2 7 8 13 8 13 11 16 11 16 10 15 10 15 10 12 10 12 24 25 26 24 25 26 8 14 8 14 28 29 30 28 29 30 7 14 7 14 3 23 3 23 2 17 2 17 19 31 19 31 18 27 18 27 20 32 20 32 3 33 3 33 1 20 1 20 19 34 19 34 17 34 17 34 -179.9951 0.0095 -0.0013 179.9865 -179.9964 -0.0086 -0.0073 -179.9918 179.9878 0.0033 -0.0043 178.3225 179.9862 -1.687 -0.0003 -179.7239 -179.9908 0.2856 -44.4476 75.6534 -163.9298 135.5432 -104.3557 16.061 179.9937 0.0048 0.0092 -179.9797 0.0 -179.9508 179.9795 0.0287 -0.0136 179.991 -179.9948 0.0098 -179.9955 0.0051 -0.0094 179.9913 0.0 -179.9907 179.9511 -0.0395 -152.6547 -37.5318 83.9063 27.3944 142.5174 -96.0446 0.0091 -179.9863 -179.9916 0.013 0.0183 119.4922 -119.461 -179.981 -60.5071 60.5397 -0.0047 179.9908 179.9863 -0.0182 -179.9956 1.8837 0.0136 -178.1071 0.0128 179.9987 -179.991 -0.0051 179.9999 -1.4379 0.0049 178.5671 -179.9905 -0.0705 0.014 179.934 179.9919 -0.0111 0.0096 -179.9935 -0.0047 179.7071 -179.9286 -0.2168 179.995 -0.0096 1.3744 -178.6303 -0.014 -179.9972 179.989 0.0058 -179.9902 -0.0073 0.0144 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11291 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.22D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00064 0.00786 0.01426 0.01487 0.01571 0.01616 0.01917 0.01944 0.01997 0.02019 0.02030 0.02040 0.02046 0.02068 0.02081 0.02095 0.02102 0.02108 0.02143 0.02147 0.02156 0.02170 0.02186 0.02228 0.02255 0.02308 0.02408 0.02824 0.06619 0.07050 0.07097 0.07268 0.07525 0.07687 0.15271 0.15368 0.15848 0.15967 0.15997 0.16000 0.16000 0.16000 0.16004 0.16018 0.16022 0.16048 0.16051 0.16154 0.16484 0.16542 0.16729 0.21798 0.22315 0.22963 0.23043 0.23559 0.24175 0.24504 0.24752 0.24941 0.25000 0.25127 0.25222 0.25473 0.27554 0.30773 0.32711 0.32989 0.34199 0.34217 0.34407 0.34419 0.34494 0.34517 0.34672 0.35015 0.35235 0.35318 0.35376 0.35465 0.35679 0.35789 0.36343 0.37258 0.37578 0.38732 0.40986 0.41573 0.42150 0.42654 0.43035 0.43705 0.44739 0.45286 0.45592 0.45779 0.45957 0.46206 0.46663 0.46931 0.48888 0.50551 0.52074 0.52855 0.54011 0.56213 0.58319 RFO step: Lambda=-1.27613981D-09. 1 2 0.00022962 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.64326 1.86922 2.61502 2.67321 1.92433 2.57865 2.64162 2.81384 2.76504 2.65071 2.77049 2.66470 2.73787 2.86213 2.68454 2.86647 2.78533 2.67090 2.71241 2.66996 2.72077 2.65360 2.05989 2.07804 2.08906 2.08922 2.60716 2.06341 2.08247 2.08910 2.08923 2.67163 2.06132 2.66670 2.06753 2.06172 2.68985 2.07219 2.07800 2.08305 2.08302 1.95911 1.92506 2.18757 2.17055 2.10061 2.11421 2.06836 2.11067 1.86152 2.31099 1.88445 2.23773 2.16101 2.03615 2.09037 2.15666 2.02074 2.13221 2.13023 2.11626 2.11362 2.05331 1.86113 2.34172 2.08033 2.12153 2.12127 2.04038 1.89261 2.25346 2.13711 2.14612 2.01505 2.12202 1.99832 1.92746 1.92828 1.86787 1.86842 1.86764 2.12814 2.09689 2.05815 1.96217 1.94904 1.94900 1.86015 1.86074 1.87713 2.06990 2.15459 2.05870 2.05535 2.12891 2.09893 2.09782 2.03129 2.15408 2.01995 2.14427 2.11896 2.10472 2.08497 2.09350 1.91626 1.91631 1.91611 1.90190 1.90179 1.91133 3.14153 -0.00017 -0.00019 -3.14158 3.14156 0.00017 -0.00007 -3.14145 3.14137 -0.00001 -0.00015 3.14113 3.14159 -0.00032 0.00008 -3.14137 3.14153 0.00008 -0.00243 2.08821 -2.09280 3.13931 -1.05324 1.04894 -3.14065 0.00075 0.00036 -3.14142 -0.00164 3.13966 3.14070 -0.00118 -0.00040 3.14071 3.14052 -0.00155 -3.14114 -0.00014 0.00068 -3.14150 0.00119 -3.14013 -3.14010 0.00177 -3.13301 -1.02349 1.03931 0.00827 2.11779 -2.10259 -0.00112 3.14035 3.14105 -0.00065 0.00824 2.09818 -2.08243 -3.13397 -1.04403 1.05854 0.00022 -3.14126 3.14154 0.00006 3.14140 0.00014 0.00007 -3.14118 0.00029 -3.14149 -3.14090 0.00050 -3.14154 -0.00049 -0.00048 3.14057 3.14157 -0.00036 -0.00013 3.14112 3.14122 -0.00031 -0.00014 3.14152 0.00006 3.14150 -3.14120 0.00024 -3.14156 0.00014 0.00055 -3.14094 -0.00022 3.14157 3.14131 -0.00009 -3.14126 0.00014 0.00022 -3.14156 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 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 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00006 -0.00006 0.00002 -0.00005 0.00002 0.00001 0.00005 0.00001 0.00004 0.00005 0.00002 0.00013 0.00010 -0.00009 -0.00010 -0.00016 -0.00017 -0.00015 -0.00017 -0.00016 -0.00007 -0.00010 -0.00008 0.00012 0.00004 0.00008 0.00001 -0.00011 -0.00011 -0.00005 -0.00006 -0.00007 -0.00013 -0.00011 -0.00017 -0.00005 -0.00004 0.00003 0.00004 0.00010 0.00018 0.00010 0.00019 0.00055 0.00051 0.00054 0.00055 0.00051 0.00053 -0.00004 -0.00002 -0.00005 -0.00003 -0.00024 -0.00023 -0.00022 -0.00023 -0.00022 -0.00021 -0.00003 -0.00005 -0.00011 -0.00013 -0.00003 0.00000 0.00006 0.00009 0.00003 0.00000 0.00008 0.00005 0.00003 0.00000 -0.00004 -0.00007 0.00008 0.00008 0.00010 0.00010 -0.00006 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 2.64326 1.86922 2.61502 2.67320 1.92433 2.57863 2.64165 2.81384 2.76505 2.65070 2.77049 2.66469 2.73788 2.86213 2.68454 2.86647 2.78531 2.67090 2.71239 2.66996 2.72078 2.65360 2.05989 2.07804 2.08905 2.08923 2.60715 2.06341 2.08247 2.08910 2.08923 2.67162 2.06132 2.66670 2.06753 2.06172 2.68985 2.07219 2.07800 2.08305 2.08302 1.95911 1.92506 2.18757 2.17055 2.10061 2.11422 2.06835 2.11066 1.86152 2.31101 1.88445 2.23773 2.16101 2.03616 2.09040 2.15663 2.02075 2.13221 2.13023 2.11626 2.11361 2.05331 1.86114 2.34171 2.08034 2.12153 2.12127 2.04038 1.89262 2.25346 2.13711 2.14612 2.01505 2.12202 1.99831 1.92744 1.92833 1.86786 1.86841 1.86765 2.12814 2.09689 2.05816 1.96217 1.94905 1.94899 1.86016 1.86074 1.87713 2.06990 2.15458 2.05871 2.05535 2.12891 2.09893 2.09781 2.03127 2.15410 2.01996 2.14427 2.11896 2.10472 2.08497 2.09349 1.91625 1.91630 1.91612 1.90189 1.90179 1.91134 3.14157 -0.00011 -0.00024 -3.14156 3.14151 0.00019 -0.00006 -3.14140 3.14138 0.00004 -0.00009 3.14115 -3.14146 -0.00021 -0.00001 -3.14147 3.14137 -0.00009 -0.00258 2.08804 -2.09296 3.13924 -1.05334 1.04885 -3.14054 0.00080 0.00044 -3.14141 -0.00175 3.13955 3.14065 -0.00124 -0.00046 3.14059 3.14041 -0.00173 -3.14120 -0.00018 0.00071 -3.14146 0.00129 -3.13994 -3.13999 0.00196 -3.13246 -1.02297 1.03985 0.00881 2.11830 -2.10206 -0.00116 3.14034 3.14101 -0.00068 0.00800 2.09795 -2.08265 -3.13420 -1.04425 1.05833 0.00019 -3.14131 3.14143 -0.00007 3.14137 0.00015 0.00013 -3.14110 0.00033 -3.14149 -3.14082 0.00055 -3.14151 -0.00050 -0.00052 3.14050 -3.14153 -0.00028 -0.00003 3.14122 3.14115 -0.00036 -0.00016 3.14151 0.00007 3.14152 -3.14119 0.00026 -3.14154 0.00014 0.00059 -3.14091 -0.00023 3.14156 3.14128 -0.00012 -3.14125 0.00015 0.00025 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001964 0.000230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.151103e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 21 19 38 5 11 22 12 18 21 5 6 9 7 8 13 10 15 10 12 11 16 14 17 23 24 25 26 18 27 28 29 30 19 31 20 32 33 20 34 35 36 37 1.3988 0.9891 1.3838 1.4146 1.0183 1.3646 1.3979 1.489 1.4632 1.4027 1.4661 1.4101 1.4488 1.5146 1.4206 1.5169 1.4739 1.4134 1.4353 1.4129 1.4398 1.4042 1.09 1.0997 1.1055 1.1056 1.3796 1.0919 1.102 1.1055 1.1056 1.4138 1.0908 1.4112 1.0941 1.091 1.4234 1.0966 1.0996 1.1023 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 5 5 11 12 12 18 5 5 6 2 2 4 4 4 8 5 5 10 6 6 10 4 4 11 7 7 8 2 2 9 3 3 8 6 6 6 24 24 25 10 10 18 7 7 7 28 28 29 9 9 19 11 11 20 3 3 14 1 1 16 17 17 19 3 3 3 35 35 36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 38 11 22 22 18 21 21 6 9 9 4 7 7 8 13 13 10 15 15 10 12 12 11 16 16 8 14 14 9 17 17 8 23 23 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 14 33 33 16 20 20 19 34 34 35 36 37 36 37 37 112.2487 110.2979 125.3386 124.3635 120.3561 121.1355 118.5084 120.9323 106.6574 132.4102 107.9709 128.2122 123.8168 116.6629 119.7694 123.5677 115.7801 122.1667 122.0532 121.253 121.1013 117.6457 106.635 134.1709 119.1941 121.5548 121.54 116.9052 108.4387 129.1136 122.4477 122.9635 115.4538 121.5826 114.4954 110.4355 110.4823 107.0209 107.0525 107.0078 121.9333 120.1432 117.9235 112.4238 111.672 111.6694 106.5789 106.6128 107.5514 118.5965 123.4488 117.9547 117.7627 121.9774 120.26 120.1961 116.3841 123.4198 115.7345 122.8579 121.4077 120.5914 119.4601 119.9485 109.7934 109.7963 109.7848 108.9708 108.9644 109.5113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 38 38 11 11 22 22 5 5 22 22 18 18 21 21 12 12 21 21 12 12 12 18 18 18 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 5 10 10 10 6 6 12 12 6 6 10 10 4 4 16 16 4 4 11 11 7 7 8 8 2 2 9 9 10 10 27 27 9 9 31 31 11 11 32 32 1 1 16 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 5 5 5 5 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 21 21 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 4 7 4 7 9 17 9 17 8 23 8 23 14 33 14 33 35 36 37 35 36 37 2 7 2 7 8 13 8 13 11 16 11 16 10 15 10 15 10 12 10 12 24 25 26 24 25 26 8 14 8 14 28 29 30 28 29 30 7 14 7 14 3 23 3 23 2 17 2 17 19 31 19 31 18 27 18 27 20 32 20 32 3 33 3 33 1 20 1 20 19 34 19 34 17 34 17 179.9962 -0.0099 -0.0107 -179.9992 179.9981 0.0095 -0.004 -179.9919 179.9874 -0.0005 -0.0085 179.9734 -180.0 -0.0181 0.0044 -179.9873 179.9962 0.0045 -0.1391 119.6456 -119.9087 179.8692 -60.3461 60.0996 -179.946 0.0431 0.0207 -179.9901 -0.094 179.8892 179.9491 -0.0677 -0.0228 179.9495 179.9386 -0.0891 -179.9743 -0.0079 0.0389 -179.9947 0.0682 -179.916 -179.9143 0.1015 -179.5083 -58.6414 59.5482 0.4737 121.3406 -120.4698 -0.0644 179.929 179.9692 -0.0375 0.4722 120.2169 -119.3143 -179.5635 -59.8188 60.65 0.0125 -179.9812 179.9972 0.0035 179.989 0.0082 0.0043 -179.9765 0.0168 -179.9943 -179.9604 0.0284 -179.9971 -0.0283 -0.0275 179.9413 -180.0011 -0.0206 -0.0074 179.973 179.9784 -0.0177 -0.008 179.9959 0.0036 179.9947 -179.9773 0.0139 -179.9981 0.0078 0.0313 -179.9627 -0.0125 179.9985 179.9837 -0.0053 -179.9808 0.0081 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480615 0.000000 9.356335 6.345334 0.000000 4.992307 2.228321 4.813161 0.000000 5.927282 1.375212 4.971278 1.392553 0.000000 5.732075 3.554790 3.663639 1.410584 2.409531 0.000000 7.291027 2.514718 4.153700 2.452320 1.400196 2.826230 0.000000 7.128394 4.134077 2.374352 2.438838 2.776942 1.407250 2.439923 0.000000 3.669805 2.228907 6.202864 1.431173 2.275981 2.616364 3.621928 3.835231 0.000000 7.808017 3.735392 2.748158 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13224 0.85948 0.94818 0.88486 1.00725 1.16204 1.31384 0.19130 0.38154 0.51609 1.15904 0.83113 0.82424 0.72458 0.97782 1.01310 1.16721 0.10283 0.17365 0.44716 1.15914 0.83101 0.84417 0.62693 1.02147 1.02903 1.07459 0.02891 0.02550 0.37218 1.17421 0.81362 0.75269 0.44165 0.93656 0.92677 0.80240 -0.12932 0.02102 0.22077 1.17426 0.81366 0.76373 0.30082 0.90195 0.92006 0.80577 0.02850 0.19149 0.19498 1.17432 0.81372 0.75084 0.43706 0.91772 0.92374 0.75778 -0.02564 -0.06353 0.18298 1.17423 0.81381 0.74433 0.39447 0.91000 0.91495 0.80629 -0.08194 -0.13233 0.20793 1.17418 0.81366 0.75265 0.41168 0.93999 0.92958 0.81114 -0.03967 -0.28275 0.21670 1.17419 0.81373 0.74783 0.41570 0.91240 0.93146 0.82836 -0.12369 -0.13481 0.22200 1.17422 0.81371 0.75471 0.41809 0.94058 0.93166 0.79412 -0.14030 -0.27091 0.21005 1.17422 0.81381 0.76064 0.28863 0.91501 0.88454 0.83978 -0.09061 0.02061 0.20007 1.17430 0.81387 0.76138 0.53479 0.85810 0.99089 0.76869 0.08933 0.17781 0.18842 1.17409 0.81427 0.72034 0.74508 0.95380 0.87594 0.94273 0.22455 0.14210 0.24415 1.17430 0.81391 0.75209 0.57912 0.92821 0.96916 0.74879 -0.03878 0.16118 0.22283 1.17411 0.81427 0.72105 0.73525 0.94516 0.87708 0.94314 0.26840 0.13577 0.21719 1.17426 0.81397 0.74459 0.56990 0.90802 0.95345 0.79011 0.09842 0.18430 0.23353 1.17429 0.81410 0.74548 0.53959 0.90813 0.95125 0.78934 0.03685 0.15121 0.23311 1.17427 0.81410 0.75973 0.47635 0.99187 0.83577 0.80983 0.16321 0.05155 0.21219 1.17435 0.81392 0.77464 0.28229 0.90206 0.85341 0.81855 -0.06356 -0.04581 0.18931 1.17429 0.81406 0.74754 0.56939 0.94353 0.91364 0.79390 0.15238 0.04100 0.25301 1.17420 0.81430 0.74093 0.71433 0.84936 0.88037 0.98899 0.11138 0.12331 0.20244 0.49400 0.18235 0.51754 0.19664 0.51776 0.25333 0.51400 0.22088 0.50824 0.22460 0.51407 0.20337 0.51785 0.25184 0.50995 0.23460 0.50995 0.23477 0.51624 0.22456 0.51634 0.22869 0.51470 0.20700 0.51531 0.24158 0.51083 0.22441 0.50994 0.21202 0.51060 0.23586 0.49078 0.14046 7.2702 0.7350 -0.0925 7.3079 -20.7667 -89.1046 -124.7525 -19.3016 -0.0778 0.0914 57.4412 -10.8967 -46.5446 -19.3016 -0.0778 0.0914 63.7098 42.7577 -1.6155 44.7319 -44.2314 0.5819 3.2107 -2.2973 0.4571 0.0971 -3784.7258 -1753.2714 -148.4680 -249.9379 7.4383 -158.2985 -3.5375 -4.0752 4.2256 -1283.7752 -1290.0518 -355.2130 0.3615 1.8779 1.4148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579422 0.000000 9.440657 6.431757 0.000000 5.026445 2.303323 4.868030 0.000000 6.008440 1.383810 5.049000 1.463194 0.000000 5.718728 3.628504 3.758320 1.402693 2.493685 0.000000 7.385742 2.513438 4.264835 2.534930 1.410098 2.969158 0.000000 7.152556 4.168233 2.440994 2.427041 2.805236 1.448819 2.526276 0.000000 3.678111 2.312082 6.294231 1.466079 2.349497 2.625039 3.708862 3.860380 0.000000 7.865631 3.730600 2.844305 2.842976 2.397687 2.547037 1.420595 1.473935 4.271988 0.000000 4.187484 1.414600 7.089925 2.326892 2.296556 3.712403 3.670509 4.675262 1.435345 4.650019 0.000000 8.107720 5.581591 1.364562 3.735892 4.216734 2.492438 3.784087 1.413382 5.098267 2.470503 6.037721 0.000000 5.278207 4.817993 4.380194 2.524112 3.879868 1.514575 4.483251 2.611440 3.152037 3.958416 4.517915 3.016791 0.000000 9.296724 4.993664 2.407807 4.279826 3.741867 3.826337 2.496162 2.483145 5.711622 1.439770 6.030967 2.781450 5.094264 0.000000 8.498296 3.079940 5.222131 3.929550 2.562568 4.485865 1.516873 3.929573 4.891100 2.570251 4.464605 5.039973 5.999660 2.979320 0.000000 2.381704 3.639701 7.151891 2.651852 3.751011 3.396673 5.079537 4.805381 1.412881 5.485759 2.456586 5.852567 3.278228 6.915348 6.301733 0.000000 3.758128 2.545436 8.487301 3.675687 3.664833 5.022657 4.995180 6.063854 2.488949 6.042578 1.404226 7.408940 5.630958 7.406661 5.599286 2.878321 0.000000 9.981828 6.189650 1.397886 5.092970 4.862334 4.288629 3.762357 2.840117 6.558972 2.465296 7.092839 2.396688 5.261815 1.379649 4.358637 7.619036 8.492392 0.000000 1.398755 4.187035 8.533339 3.864758 4.695989 4.775390 6.094082 6.152901 2.430452 6.697392 2.789704 7.249923 4.673961 8.137054 7.141815 1.413764 2.462095 8.931959 0.000000 2.478520 3.772407 9.122889 4.264704 4.667998 5.443065 6.064883 6.684832 2.831909 6.935417 2.410250 7.927077 5.679577 8.353052 6.851486 2.474307 1.411158 9.318023 1.423407 0.000000 10.505436 7.892832 1.489020 6.205301 6.509050 4.975950 5.753406 3.805759 7.583782 4.333028 8.480803 2.486044 5.268999 3.756130 6.666354 8.305816 9.866249 2.481571 9.711989 10.413103 0.000000 6.320763 1.018310 7.043243 3.288842 2.140562 4.561818 2.858539 4.924710 3.289362 4.232441 2.159676 6.326717 5.812219 5.328131 2.892425 4.556371 2.886003 6.620545 4.923106 4.258899 8.526815 0.000000 7.950953 6.218039 2.080574 4.136151 4.910095 2.750409 4.703733 2.190803 5.338745 3.480099 6.459227 1.090048 2.677920 3.868980 6.042193 5.845300 7.770873 3.353692 7.258904 8.107024 2.619102 7.050278 0.000000 6.223260 5.769273 3.913260 3.468901 4.702007 2.210039 5.057661 2.779295 4.240474 4.246878 5.582312 2.626385 1.099651 5.142433 6.557956 4.346684 6.724731 5.015415 5.724460 6.770535 4.540784 6.736573 1.934562 0.000000 4.777873 4.980138 5.120101 2.826185 4.214563 2.164538 4.967456 3.336195 3.114899 4.587925 4.495889 3.784866 1.105482 5.764477 6.454197 2.977629 5.473457 5.979666 4.289543 5.373208 5.974839 5.980313 3.419086 1.772853 0.000000 4.790178 4.989285 5.109973 2.833007 4.220567 2.165194 4.969962 3.331897 3.126576 4.585989 4.507645 3.775321 1.105567 5.759891 6.457217 2.990519 5.486627 5.971776 4.303002 5.387104 5.962353 5.989322 3.406799 1.773284 1.777457 0.000000 9.976703 5.216796 3.383942 4.961407 4.136059 4.734700 2.744162 3.485809 6.320608 2.200935 6.414382 3.872566 6.085655 1.091912 2.621146 7.611576 7.732216 2.122881 8.746222 8.803341 4.604295 5.345130 4.958946 6.203919 6.721092 6.717499 0.000000 8.247570 2.669994 6.248142 4.156220 2.693653 4.999874 2.188736 4.714975 4.815588 3.490364 4.079010 5.940561 6.480123 4.067141 1.101995 6.213975 5.018020 5.446490 6.856772 6.359132 7.711172 2.150086 6.888033 7.170591 6.841299 6.848651 3.710072 0.000000 9.185825 3.842163 5.272994 4.581149 3.297686 5.006124 2.182104 4.299945 5.589565 2.904944 5.199376 5.263696 6.499351 2.975799 1.105502 6.982353 6.315752 4.284266 7.842032 7.562423 6.652008 3.623148 6.295553 6.974067 6.870112 7.098090 2.426519 1.769676 0.000000 9.177219 3.833129 5.281853 4.577414 3.292622 5.006375 2.182126 4.303798 5.582861 2.910296 5.190237 5.269853 6.500102 2.986122 1.105574 6.975360 6.305100 4.294973 7.833269 7.552155 6.661502 3.612502 6.300859 6.979085 7.095833 6.869875 2.438845 1.770124 1.783697 0.000000 2.549741 4.522122 6.958806 3.038981 4.366238 3.330335 5.572427 4.778186 2.210215 5.716212 3.470786 5.608012 2.728518 7.095759 6.921011 1.090803 3.967819 7.615527 2.152767 3.443479 7.970356 5.489836 5.402914 3.692420 2.330880 2.341567 7.905887 6.974137 7.564117 7.558307 0.000000 4.651554 2.881045 9.189500 4.513178 4.195057 5.902381 5.391267 6.812081 3.487097 6.588014 2.190009 8.196722 6.638279 7.874612 5.711915 3.972382 1.094091 9.053036 3.453928 2.178177 10.611748 2.828871 8.648210 7.722190 6.508120 6.521134 8.060935 4.951136 6.401833 6.390164 5.061655 0.000000 11.072841 7.155042 2.121294 6.172290 5.862850 5.376501 4.672659 3.928828 7.637422 3.473706 8.123119 3.355635 6.303893 2.179864 5.028071 8.709570 9.516185 1.091017 10.018555 10.379666 2.614460 7.507271 4.199339 5.978054 7.017289 7.008608 2.492470 6.130034 4.821048 4.832956 8.700614 10.032672 0.000000 2.738978 4.696963 10.219176 5.358935 5.697633 6.536317 7.078048 7.780681 3.928358 8.001904 3.407653 9.022233 6.718588 9.410290 7.765990 3.461586 2.171611 10.399809 2.187906 1.096555 11.508271 5.039562 9.186521 7.800467 6.365474 6.379546 9.822023 7.182405 8.467925 8.456936 4.334187 2.501822 11.456584 0.000000 10.151502 8.151807 2.129624 6.243338 6.784070 4.904879 6.232695 3.983615 7.524304 4.832797 8.566090 2.570415 4.874079 4.536140 7.312221 8.071538 9.914322 3.393395 9.485080 10.316909 1.099632 8.881238 2.226299 3.987564 5.540489 5.527596 5.482136 8.306892 7.372696 7.381644 7.601855 10.740874 3.684018 11.401014 0.000000 11.161380 8.409524 2.131672 6.816264 7.037121 5.633681 6.203742 4.431351 8.203895 4.811749 9.053011 3.198822 5.967467 4.081747 7.003119 8.955871 10.439882 2.778942 10.352447 11.022691 1.102301 8.996905 3.375888 5.254748 6.780370 6.527202 4.806893 8.064953 7.045943 6.824231 8.640801 11.154883 2.648603 12.115503 1.792303 0.000000 11.165302 8.410525 2.131516 6.818100 7.037989 5.635422 6.203508 4.432314 8.206301 4.811530 9.054835 3.200192 5.969481 4.080379 7.001954 8.959147 10.441942 2.777044 10.355768 11.025439 1.102288 8.997470 3.378512 5.253637 6.543432 6.771094 4.805057 8.062286 6.813583 7.054973 8.644734 11.156575 2.645398 12.118334 1.792221 1.800485 0.000000 0.989149 6.092351 10.367284 5.831848 6.687698 6.624736 8.088490 8.043364 4.419555 8.673178 4.677841 9.045679 6.253606 10.111387 9.104034 3.238877 3.961967 10.856636 1.995659 2.560927 11.461596 6.727364 8.921210 7.209417 5.746875 5.759535 10.739354 8.753051 9.798207 9.788741 3.527690 4.686383 11.946787 2.399176 11.127661 12.111434 12.115301 0.000000 0.6845221 0.1771342 0.1410995 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11234 LenP2D= 36251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.181188861720 -879.234530663489 -0.053341801769 -879.161178881982 0.073351781507 -879.081440956082 0.079737925899 -879.460540839684 -0.379099883601 -879.468381553512 -0.007840713828 -879.488401425619 -0.020019872108 -879.489358903604 -0.000957477984 -879.489574395546 -0.000215491942 -879.489606754310 -0.000032358764 -879.489610416098 -0.000003661788 -879.489527990804 0.000082425294 -879.489527193803 0.000000797001 -879.489528432421 -0.000001238619 -879.489528425845 0.000000006577 -879.489528471357 -0.000000045512 -879.489528474010 -0.000000002653 -879.489528474324 -0.000000000314 -879.489528474310 0.000000000014 -879.489528474341 -0.000000000030 -879.489528474 20 8.768075931058e+02 -5.193870685801e+03 1.854232762362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86032527e+00 2.89163175e-01 -3.64066308e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000293353 -0.026658997 -0.000154237 0.014643749 0.034995965 0.000055007 0.009393799 -0.026739927 0.004483210 0.023195326 -0.051524838 -0.000554222 0.012862924 0.035143173 -0.000731854 -0.027656011 -0.017530027 0.002950461 -0.010504876 0.014766474 0.000212786 -0.003169907 -0.023280819 -0.000086837 -0.017307601 -0.038336144 0.000255064 -0.013766621 0.033495266 -0.000062093 -0.021336527 0.007799309 0.000294750 -0.005449027 -0.005795254 -0.001955864 -0.004480491 -0.002129762 0.007052530 0.029950604 -0.001041499 -0.000509341 0.001222631 0.002381585 0.000032538 0.007033281 -0.008651265 -0.001433553 0.003328109 0.005782553 -0.000008388 0.004520583 0.053670678 -0.000334002 0.013966134 0.002430470 0.000460237 -0.005531360 0.023199458 0.000251050 0.005556940 -0.010421986 -0.001472029 0.000365022 0.007481844 0.000068433 -0.006322238 -0.006163243 0.000691986 0.008253738 -0.002452503 -0.001245088 -0.008917269 -0.000444052 -0.000582222 -0.003322868 -0.005621879 -0.005632751 -0.000550443 0.003503433 0.000077681 -0.004281744 0.002696494 -0.000002126 0.004764678 0.004971491 0.003459384 0.004742117 0.004950339 -0.003445877 0.000420916 -0.005228818 -0.000247144 -0.002983739 0.005572398 -0.000035409 0.004449904 0.000937495 0.000207459 -0.006871626 0.000665158 -0.000059380 0.002331754 -0.005578292 0.001624761 0.005615655 -0.005984089 -0.003911838 0.003331076 0.000940515 0.000312904 -0.017203235 -0.001800706 -0.000025982 0.053670678 0.012993452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.517967189210 -879.517970763704 -0.000003574495 -879.517970763588 0.000000000116 -879.517970765290 -0.000000001703 -879.517970765769 -0.000000000478 -879.517970765871 -0.000000000102 -879.517970765845 0.000000000025 -879.517970766 7 8.751801195890e+02 -5.140496448224e+03 1.828707942054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.883511 -14.224615 -14.164331 -10.100840 -10.085230 -10.077670 -10.073323 -10.068979 -10.063367 -10.059576 -10.056035 -10.055611 -10.051856 -10.045846 -10.041843 -10.028862 -10.019837 -10.015930 -10.014221 -10.011505 -10.011118 -1.063684 -1.061489 -1.024172 -0.921788 -0.885644 -0.871611 -0.853031 -0.839155 -0.806352 -0.789247 -0.779946 -0.773439 -0.738985 -0.727628 -0.705018 -0.691283 -0.671568 -0.648741 -0.625007 -0.619930 -0.596702 -0.590074 -0.577859 -0.562940 -0.561221 -0.551239 -0.549016 -0.519266 -0.519252 -0.516420 -0.502516 -0.495793 -0.491155 -0.489804 -0.489301 -0.487042 -0.481619 -0.474377 -0.466812 -0.457324 -0.448431 -0.448049 -0.429711 -0.422534 -0.420971 -0.400466 -0.394199 -0.381749 -0.371770 -0.327451 -0.319677 -0.282615 -0.224851 -0.197550 -0.152392 -0.135801 -0.108825 -0.083661 -0.073239 -0.065735 -0.051667 -0.041966 -0.036845 -0.015306 -0.013586 -0.012117 -0.007538 0.000134 0.007813 0.011438 0.014460 0.023201 0.027152 0.034446 0.036061 0.044889 0.048534 0.058221 0.062598 0.062989 0.068898 0.080194 0.082357 0.087740 0.089416 0.099147 0.103743 0.108820 0.121226 0.125611 0.130970 0.132311 0.135194 0.139702 0.148708 0.160361 0.164158 0.171934 0.172260 0.174919 0.184733 0.187756 0.195970 0.196862 0.204567 0.212199 0.223099 0.232035 0.233342 0.239836 0.243894 0.246172 0.247298 0.252578 0.256945 0.268536 0.270234 0.275367 0.281972 0.289002 0.291435 0.296198 0.301888 0.305018 0.305980 0.319877 0.322566 0.339584 0.344795 0.353561 0.354850 0.372887 0.385942 0.388790 0.398609 0.411783 0.418707 0.429851 0.439017 0.442648 0.452632 0.478085 0.488133 0.507656 0.508263 0.508865 0.525981 0.527428 0.549040 0.558389 0.581545 0.588846 0.612545 0.619181 0.644080 0.667749 0.698280 0.712260 0.722027 0.737630 0.750597 0.768180 0.782540 0.788227 0.806238 0.826277 0.834241 0.847321 0.853324 0.868313 0.879867 0.894415 0.904995 0.922784 0.934288 0.936559 0.946711 0.956679 0.966462 0.966725 0.990022 0.991116 1.008594 1.024842 1.042497 1.064688 1.079761 1.084738 1.089610 1.114851 1.122876 1.143312 1.192095 1.195891 1.235756 1.242208 1.280675 1.306272 1.341010 1.368713 1.401397 1.643179 22.153564 22.319144 22.362411 22.403059 22.440859 22.442661 22.462334 22.494735 22.512375 22.519453 22.530890 22.558956 22.590001 22.598698 22.617116 22.670012 22.695384 22.724611 31.319529 31.405033 41.430589 29.116673 22.045778 22.044389 15.953240 15.954681 15.952689 15.956639 15.956628 15.952891 15.953460 15.953289 15.954384 15.952827 15.953796 15.951696 15.952213 15.954711 15.954933 15.955468 15.953220 15.954932 2.579136 1.912253 1.810788 1.548661 1.593706 1.585909 1.623107 1.608921 1.595036 1.639760 1.667827 1.540722 1.584801 1.541465 1.600237 1.515847 1.643773 1.452094 1.624067 1.347958 1.473157 1.558027 1.586479 1.116050 1.554049 1.380297 1.235751 1.491896 1.003337 1.440534 1.197165 1.343835 0.947528 1.397287 1.355945 1.075102 1.424165 1.084927 1.496524 1.236553 1.342941 1.401883 1.594791 1.706093 1.289404 1.173837 2.056444 1.530474 1.222111 1.493478 1.262185 1.723203 1.599336 1.555077 1.485566 1.572734 1.793128 1.770489 1.454901 1.353249 1.483909 1.555928 1.141836 1.340395 1.407258 1.771908 1.290098 1.318569 1.666454 1.351157 1.211597 1.394890 1.110680 0.939655 1.166841 1.347159 1.534965 1.816021 1.364071 1.042389 1.363808 1.352991 1.822312 1.401480 1.479480 1.557507 1.621672 1.228131 1.773762 1.244904 1.802407 1.310287 1.425507 1.574716 1.598541 1.419487 1.996252 1.355962 1.613340 1.323556 1.694428 1.917197 1.302176 1.907199 1.465941 1.674315 1.866601 2.180727 1.331134 1.416866 1.607996 2.095728 2.429495 1.457717 2.116361 1.443667 2.068813 1.607311 1.954127 1.458322 2.186294 2.383311 2.217646 1.482904 2.489434 2.452092 2.030124 2.003890 1.467081 2.052853 1.495015 2.689288 1.519377 2.116744 2.435207 1.613278 2.669461 2.420601 1.654743 2.008163 2.504558 2.432430 1.883211 2.141011 2.822097 2.947702 1.691452 2.887413 2.654493 2.296468 2.416978 2.695567 2.877593 2.576293 2.139451 2.469247 2.482475 2.494702 2.811167 2.716623 2.571081 2.770537 2.634091 2.888486 2.797532 2.954150 2.854958 2.820495 2.904785 2.845909 2.954211 2.793842 2.691888 2.579637 2.522358 2.685599 2.637373 2.800456 2.549087 2.703299 2.533639 2.805847 2.752032 2.934142 2.747837 2.751907 2.863967 2.758622 2.787089 2.969410 3.112263 2.957405 2.887573 3.152205 2.839911 2.876541 2.900800 2.914534 3.026947 3.628573 3.862730 5.042441 57.409744 57.404342 57.405365 57.393620 57.408940 57.410636 57.412439 57.405477 57.392664 57.399945 57.404549 57.403878 57.394206 57.397642 57.395925 57.401405 57.392671 57.386850 80.071235 80.071628 105.845511 8.751801195890D+02 PT6198.600S 2017-05-12T09:23:33.000+02:00 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 36 37 38 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.396814 -0.420751 -0.012924 0.039609 -0.095236 0.131015 0.248264 0.272838 0.212826 0.374066 0.193279 -0.357580 -0.837049 -0.310801 -0.831417 -0.470550 -0.343341 -0.288852 0.300831 -0.402741 -0.599612 0.323648 0.285813 0.228914 0.265122 0.267153 0.282564 0.230310 0.255448 0.255286 0.259203 0.254966 0.278305 0.243109 0.264762 0.278041 0.253538 0.368756 1.00000 -10.07767 -10.07332 -10.06898 -10.06337 -10.05958 -10.05603 -10.05561 -10.05186 -10.04585 -10.04184 -10.02886 -10.01984 -10.01593 -10.01422 -10.01151 -10.01112 -1.06368 -1.06149 -1.02417 -0.92179 -0.88564 -0.87161 -0.85303 -0.83915 -0.80635 -0.78925 -0.77995 -0.77344 -0.73898 -0.72763 -0.70502 -0.69128 -0.67157 -0.64874 -0.62501 -0.61993 -0.59670 -0.59007 -0.57786 -0.56294 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85945 0.94857 0.89916 1.00936 1.13463 1.31362 0.20989 0.38726 0.52398 1.15909 0.83113 0.82226 0.74780 0.96888 1.00242 1.15849 0.13152 0.18167 0.45054 1.15923 0.83103 0.83893 0.67621 0.99711 1.00142 1.07527 0.04443 0.06324 0.38163 1.17430 0.81370 0.74753 0.51162 0.92059 0.90054 0.80066 -0.13859 -0.01840 0.22603 1.17436 0.81373 0.76195 0.36203 0.88929 0.90016 0.79172 -0.00315 0.12898 0.19935 1.17438 0.81375 0.75091 0.46707 0.90629 0.91867 0.74991 0.01510 -0.11044 0.19296 1.17428 0.81386 0.74326 0.42494 0.90227 0.90506 0.80317 -0.04296 -0.13675 0.21233 1.17429 0.81376 0.74598 0.49106 0.91685 0.90373 0.80185 -0.04358 -0.29126 0.22842 1.17427 0.81378 0.74506 0.46641 0.89991 0.91721 0.81631 -0.12282 -0.13896 0.22870 1.17433 0.81379 0.75037 0.49621 0.92141 0.90535 0.77906 -0.13260 -0.28551 0.21446 1.17431 0.81387 0.75853 0.33106 0.89845 0.86327 0.83512 -0.09086 0.00780 0.20796 1.17437 0.81391 0.76173 0.54834 0.84789 0.98218 0.75684 0.11587 0.18689 0.19428 1.17414 0.81428 0.71905 0.75880 0.94261 0.86566 0.94012 0.24180 0.14141 0.22911 1.17433 0.81394 0.75136 0.58150 0.91588 0.96356 0.75168 -0.03521 0.15430 0.22820 1.17415 0.81430 0.71962 0.74159 0.93914 0.86448 0.93957 0.26427 0.13562 0.22170 1.17429 0.81397 0.74515 0.59156 0.90225 0.95046 0.78584 0.07649 0.17449 0.23775 1.17432 0.81412 0.74582 0.55210 0.90456 0.94516 0.78455 0.03476 0.14646 0.23655 1.17435 0.81412 0.76012 0.49938 0.98498 0.80872 0.80737 0.13563 0.02099 0.22279 1.17445 0.81395 0.77254 0.33427 0.88552 0.83595 0.80829 -0.03090 -0.04945 0.19747 1.17434 0.81412 0.74686 0.57101 0.93983 0.89539 0.78856 0.14651 0.01930 0.25502 1.17425 0.81434 0.73958 0.72057 0.83827 0.87219 0.98331 0.10713 0.13473 0.20706 0.48861 0.18496 0.51403 0.21156 0.51532 0.25914 0.50471 0.23018 0.50461 0.23031 0.51154 0.21644 0.51383 0.26090 0.50548 0.23748 0.50539 0.23709 0.51215 0.21639 0.51182 0.23434 0.51063 0.21056 0.51056 0.24771 0.50883 0.24694 0.50605 0.21965 0.50607 0.21972 0.48029 0.14765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.418218 -0.453804 -0.068481 0.062017 -0.018405 0.121405 0.200545 0.258896 0.200126 0.363121 0.200491 -0.382296 -0.826979 -0.299538 -0.814434 -0.452242 -0.338392 -0.228453 0.257921 -0.350935 -0.591422 0.326433 0.274409 0.225538 0.265109 0.265083 0.272022 0.225276 0.257044 0.257517 0.271456 0.253843 0.278817 0.241733 0.244232 0.274295 0.274214 0.372056 1.00000 2.66206486e+00 2.89179382e-01 -1.02900005e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7663 0.7350 -0.0262 6.8061 -17.8866 -86.4791 -126.2079 -17.5222 0.0484 -0.4825 58.9713 -9.6212 -49.3500 -17.5222 0.0484 -0.4825 60.1752 44.4228 0.1742 41.4863 -56.1966 0.4539 2.9997 -0.7920 -0.5887 -0.4100 -3719.4794 -1804.4540 -151.6350 -227.7199 2.3807 -160.6015 8.5312 5.0200 12.5152 -1273.8570 -1318.3409 -380.8206 -0.0462 3.2595 3.8815 0 -879.5179708 9.737E-9 3.597E-6 43.8436818,-7.15315,-36.6905319,-13.0273378,0.0359694,-0.3587252 C01 [X(C18H17N2O1)] 2.5852755 0.3630037 -0.0100723 @ -0.000003356 0.000003855 0.000000272 0.000001875 -0.000002400 0.000001825 -0.000008707 -0.000017922 0.000001444 0.000002403 -0.000005816 -0.000000102 -0.000001092 0.000006917 -0.000003498 -0.000008747 0.000001865 0.000001571 0.000001085 -0.000000174 -0.000001292 0.000007881 0.000004392 0.000001877 -0.000003619 0.000010068 0.000001244 -0.000002770 -0.000010368 -0.000001029 0.000004675 -0.000001400 0.000001430 0.000001483 0.000001561 -0.000001208 -0.000000235 0.000002038 0.000004856 0.000004991 -0.000004187 -0.000000670 0.000002026 -0.000000118 0.000001205 -0.000002311 0.000001040 -0.000001828 0.000001253 0.000002658 0.000000289 0.000001887 0.000013139 -0.000001142 0.000000939 0.000002858 -0.000001674 0.000000294 0.000002085 -0.000001018 -0.000000086 -0.000000527 0.000000765 0.000002141 0.000001039 0.000000272 -0.000001764 -0.000001954 0.000000786 -0.000001120 -0.000000331 -0.000002554 -0.000000284 0.000001534 -0.000002239 -0.000000384 -0.000001449 -0.000001611 0.000000449 -0.000002772 0.000001335 0.000003181 -0.000000356 -0.000001104 0.000000927 -0.000001099 0.000001008 0.000002185 -0.000001830 0.000001418 -0.000001846 0.000003369 -0.000000077 0.000001951 0.000002296 0.000000045 0.000000490 -0.000005636 0.000002110 0.000001225 0.000003631 0.000000143 -0.000002544 -0.000002267 -0.000001082 -0.000002435 -0.000003548 -0.000000178 -0.000001274 -0.000004199 -0.000000702 -0.000000770 0.000004009 -0.000000890 260.2053999999998 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000042723 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 1 1 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29995.inp" -scrdir="/scratch/" chk=000042723-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042723 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000020 0.000004 0.024148 0.004119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304732e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.0903927259 244 572 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579422 0.000000 9.440656 6.431757 0.000000 5.026445 2.303324 4.868029 0.000000 6.008440 1.383811 5.048999 1.463194 0.000000 5.718728 3.628504 3.758320 1.402693 2.493685 0.000000 7.385742 2.513439 4.264835 2.534930 1.410098 2.969158 0.000000 7.152556 4.168233 2.440994 2.427041 2.805236 1.448819 2.526276 0.000000 3.678111 2.312082 6.294231 1.466079 2.349497 2.625038 3.708862 3.860380 0.000000 7.865631 3.730600 2.844305 2.842976 2.397687 2.547037 1.420595 1.473935 4.271988 0.000000 4.187484 1.414599 7.089924 2.326892 2.296556 3.712402 3.670509 4.675261 1.435345 4.650018 0.000000 8.107720 5.581592 1.364562 3.735892 4.216734 2.492439 3.784087 1.413382 5.098267 2.470503 6.037721 0.000000 5.278207 4.817994 4.380194 2.524112 3.879868 1.514575 4.483251 2.611439 3.152038 3.958417 4.517915 3.016791 0.000000 9.296725 4.993665 2.407807 4.279826 3.741867 3.826338 2.496163 2.483146 5.711623 1.439771 6.030967 2.781450 5.094265 0.000000 8.498296 3.079940 5.222131 3.929550 2.562568 4.485865 1.516872 3.929573 4.891099 2.570250 4.464605 5.039972 5.999660 2.979319 0.000000 2.381704 3.639701 7.151891 2.651852 3.751012 3.396673 5.079537 4.805381 1.412881 5.485759 2.456586 5.852567 3.278228 6.915348 6.301733 0.000000 3.758128 2.545436 8.487301 3.675687 3.664833 5.022656 4.995179 6.063854 2.488948 6.042578 1.404226 7.408940 5.630957 7.406661 5.599286 2.878321 0.000000 9.981828 6.189650 1.397887 5.092970 4.862334 4.288630 3.762357 2.840118 6.558972 2.465296 7.092838 2.396689 5.261816 1.379649 4.358636 7.619037 8.492392 0.000000 1.398755 4.187035 8.533339 3.864758 4.695990 4.775390 6.094082 6.152901 2.430452 6.697392 2.789704 7.249924 4.673962 8.137055 7.141815 1.413764 2.462095 8.931959 0.000000 2.478519 3.772407 9.122889 4.264704 4.667998 5.443064 6.064884 6.684832 2.831909 6.935417 2.410250 7.927077 5.679577 8.353052 6.851487 2.474307 1.411159 9.318023 1.423406 0.000000 10.505437 7.892833 1.489021 6.205301 6.509050 4.975951 5.753407 3.805760 7.583782 4.333029 8.480803 2.486044 5.269000 3.756130 6.666354 8.305816 9.866249 2.481572 9.711990 10.413104 0.000000 6.320762 1.018309 7.043243 3.288842 2.140563 4.561818 2.858539 4.924710 3.289361 4.232441 2.159676 6.326717 5.812219 5.328132 2.892426 4.556371 2.886002 6.620545 4.923106 4.258899 8.526816 0.000000 7.950953 6.218039 2.080573 4.136151 4.910094 2.750410 4.703733 2.190803 5.338745 3.480099 6.459227 1.090047 2.677920 3.868981 6.042192 5.845301 7.770873 3.353692 7.258904 8.107024 2.619102 7.050278 0.000000 6.223260 5.769273 3.913260 3.468900 4.702006 2.210039 5.057661 2.779295 4.240474 4.246878 5.582312 2.626385 1.099650 5.142434 6.557955 4.346684 6.724730 5.015416 5.724460 6.770534 4.540785 6.736572 1.934562 0.000000 4.777873 4.980138 5.120100 2.826185 4.214563 2.164538 4.967456 3.336195 3.114900 4.587924 4.495889 3.784866 1.105482 5.764478 6.454197 2.977629 5.473457 5.979666 4.289544 5.373208 5.974839 5.980313 3.419085 1.772852 0.000000 4.790178 4.989286 5.109973 2.833007 4.220566 2.165194 4.969963 3.331897 3.126576 4.585990 4.507645 3.775321 1.105567 5.759892 6.457217 2.990519 5.486627 5.971776 4.303003 5.387104 5.962353 5.989322 3.406799 1.773284 1.777457 0.000000 9.976703 5.216797 3.383942 4.961407 4.136059 4.734700 2.744162 3.485809 6.320608 2.200935 6.414382 3.872566 6.085655 1.091912 2.621145 7.611576 7.732216 2.122881 8.746222 8.803341 4.604295 5.345131 4.958946 6.203919 6.721092 6.717499 0.000000 8.247569 2.669994 6.248142 4.156219 2.693652 4.999874 2.188735 4.714974 4.815587 3.490364 4.079009 5.940561 6.480123 4.067141 1.101996 6.213975 5.018020 5.446490 6.856771 6.359132 7.711172 2.150086 6.888033 7.170590 6.841298 6.848650 3.710072 0.000000 9.185825 3.842163 5.272995 4.581149 3.297686 5.006124 2.182103 4.299946 5.589565 2.904944 5.199375 5.263696 6.499352 2.975799 1.105501 6.982353 6.315752 4.284266 7.842032 7.562423 6.652009 3.623149 6.295553 6.974067 6.870112 7.098090 2.426519 1.769675 0.000000 9.177218 3.833129 5.281853 4.577414 3.292622 5.006375 2.182126 4.303798 5.582860 2.910296 5.190236 5.269853 6.500103 2.986122 1.105574 6.975360 6.305099 4.294973 7.833269 7.552155 6.661503 3.612501 6.300859 6.979085 7.095833 6.869876 2.438845 1.770124 1.783696 0.000000 2.549742 4.522121 6.958806 3.038980 4.366238 3.330335 5.572427 4.778186 2.210215 5.716212 3.470786 5.608012 2.728518 7.095759 6.921010 1.090803 3.967818 7.615527 2.152767 3.443479 7.970356 5.489836 5.402914 3.692420 2.330880 2.341567 7.905887 6.974136 7.564117 7.558307 0.000000 4.651554 2.881045 9.189500 4.513179 4.195057 5.902381 5.391267 6.812081 3.487097 6.588014 2.190010 8.196722 6.638279 7.874613 5.711916 3.972383 1.094092 9.053036 3.453928 2.178178 10.611749 2.828870 8.648211 7.722190 6.508121 6.521134 8.060935 4.951136 6.401833 6.390164 5.061655 0.000000 11.072841 7.155043 2.121294 6.172290 5.862850 5.376501 4.672659 3.928829 7.637422 3.473706 8.123118 3.355635 6.303893 2.179864 5.028071 8.709570 9.516185 1.091017 10.018555 10.379666 2.614460 7.507272 4.199339 5.978054 7.017288 7.008608 2.492470 6.130034 4.821048 4.832957 8.700613 10.032672 0.000000 2.738978 4.696962 10.219176 5.358935 5.697633 6.536316 7.078047 7.780681 3.928358 8.001904 3.407653 9.022233 6.718588 9.410291 7.765990 3.461585 2.171611 10.399809 2.187905 1.096555 11.508271 5.039562 9.186521 7.800467 6.365474 6.379546 9.822023 7.182405 8.467925 8.456936 4.334186 2.501822 11.456584 0.000000 10.151502 8.151808 2.129624 6.243338 6.784070 4.904880 6.232696 3.983615 7.524305 4.832798 8.566090 2.570416 4.874080 4.536140 7.312221 8.071538 9.914322 3.393396 9.485081 10.316909 1.099632 8.881238 2.226300 3.987565 5.540490 5.527596 5.482137 8.306892 7.372697 7.381645 7.601855 10.740875 3.684018 11.401014 0.000000 11.161380 8.409524 2.131672 6.816263 7.037120 5.633681 6.203742 4.431351 8.203895 4.811749 9.053010 3.198822 5.967467 4.081747 7.003118 8.955871 10.439882 2.778942 10.352447 11.022691 1.102301 8.996905 3.375888 5.254748 6.780370 6.527202 4.806893 8.064953 7.045943 6.824231 8.640801 11.154882 2.648603 12.115502 1.792304 0.000000 11.165302 8.410526 2.131516 6.818100 7.037989 5.635423 6.203508 4.432315 8.206301 4.811530 9.054835 3.200192 5.969481 4.080379 7.001953 8.959147 10.441942 2.777045 10.355768 11.025439 1.102288 8.997470 3.378512 5.253637 6.543432 6.771094 4.805057 8.062286 6.813583 7.054973 8.644734 11.156575 2.645398 12.118334 1.792221 1.800485 0.000000 0.989148 6.092351 10.367284 5.831847 6.687698 6.624736 8.088490 8.043363 4.419555 8.673178 4.677841 9.045678 6.253605 10.111387 9.104034 3.238877 3.961967 10.856636 1.995659 2.560927 11.461596 6.727363 8.921210 7.209416 5.746875 5.759535 10.739354 8.753050 9.798207 9.788741 3.527689 4.686384 11.946786 2.399177 11.127661 12.111433 12.115301 0.000000 C18H17N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:13,15,21,20,17,14,18,16,12,6,7,19,10,9,8,11,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38ONNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s4;s7s8;s2s9;s3s8;s6;s10;s7;s9;s11;s3s14;s1s16;s17s19;s3;s2;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s18;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6845220 0.1771342 0.1410995 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11234 LenP2D= 36251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.17D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.231042492558 -879.272028446116 -0.040985953558 -879.218198169236 0.053830276880 -879.136776102709 0.081422066527 -879.489601176663 -0.352825073954 -879.493011180892 -0.003410004229 -879.516855295179 -0.023844114287 -879.517828664786 -0.000973369607 -879.518015353843 -0.000186689057 -879.518049127655 -0.000033773812 -879.518052183748 -0.000003056093 -879.517971926328 0.000080257420 -879.517971506826 0.000000419502 -879.517972219978 -0.000000713153 -879.517972337563 -0.000000117585 -879.517972373025 -0.000000035462 -879.517972378342 -0.000000005317 -879.517972378727 -0.000000000385 -879.517972378780 -0.000000000052 -879.517972378777 0.000000000003 -879.517972379 20 8.751801049623e+02 -5.140496359327e+03 1.828707889260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 4160749568 MDV= 3713827520 LenX= 3713827520 LenY= 3713767543 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085217. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.39D+03 2.62D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.88D+02 2.56D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.06D+00 1.14D-01. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.84D-04 2.21D-03. 80 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.60D-08 2.32D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 9.16D-12 3.19D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.70D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.08D-15 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.594 8.762 226.779 -0.024 -0.002 91.908 1045.060 62.049 507.185 -0.077 -0.021 146.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2533.600S 2017-05-12T09:29:16.000+02:00 -18.88351 -14.22461 -14.16433 -10.10084 -10.08523 -10.07767 -10.07332 -10.06898 -10.06337 -10.05958 -10.05604 -10.05561 -10.05186 -10.04585 -10.04184 -10.02886 -10.01984 -10.01593 -10.01422 -10.01151 -10.01112 -1.06368 -1.06149 -1.02417 -0.92179 -0.88564 -0.87161 -0.85303 -0.83915 -0.80635 -0.78925 -0.77995 -0.77344 -0.73898 -0.72763 -0.70502 -0.69128 -0.67157 -0.64874 -0.62501 -0.61993 -0.59670 -0.59007 -0.57786 -0.56294 -0.56122 -0.55124 -0.54902 -0.51927 -0.51925 -0.51642 -0.50252 -0.49579 -0.49116 -0.48980 -0.48930 -0.48704 -0.48162 -0.47438 -0.46681 -0.45732 -0.44843 -0.44805 -0.42971 -0.42253 -0.42097 -0.40047 -0.39420 -0.38175 -0.37177 -0.32745 -0.31968 -0.28262 -0.22485 -0.19755 -0.15239 -0.13580 -0.10882 -0.08366 -0.07324 -0.06573 -0.05167 -0.04197 -0.03685 -0.01531 -0.01359 -0.01212 -0.00754 0.00013 0.00781 0.01144 0.01446 0.02320 0.02715 0.03444 0.03606 0.04489 0.04853 0.05822 0.06260 0.06299 0.06890 0.08019 0.08235 0.08774 0.08941 0.09915 0.10374 0.10882 0.12122 0.12561 0.13097 0.13231 0.13519 0.13970 0.14871 0.16036 0.16416 0.17193 0.17226 0.17492 0.18473 0.18775 0.19596 0.19686 0.20457 0.21220 0.22310 0.23203 0.23334 0.23984 0.24389 0.24617 0.24730 0.25258 0.25694 0.26854 0.27023 0.27537 0.28197 0.28900 0.29143 0.29620 0.30189 0.30502 0.30598 0.31988 0.32256 0.33958 0.34480 0.35356 0.35485 0.37289 0.38594 0.38879 0.39861 0.41178 0.41871 0.42985 0.43902 0.44265 0.45263 0.47809 0.48813 0.50765 0.50826 0.50887 0.52598 0.52743 0.54904 0.55839 0.58154 0.58885 0.61254 0.61918 0.64408 0.66775 0.69828 0.71226 0.72203 0.73763 0.75060 0.76818 0.78254 0.78823 0.80624 0.82628 0.83424 0.84732 0.85332 0.86831 0.87986 0.89441 0.90500 0.92278 0.93429 0.93656 0.94671 0.95667 0.96646 0.96672 0.99002 0.99111 1.00859 1.02484 1.04250 1.06469 1.07976 1.08474 1.08961 1.11485 1.12288 1.14331 1.19210 1.19589 1.23575 1.24221 1.28067 1.30627 1.34101 1.36871 1.40140 1.64318 22.15356 22.31914 22.36241 22.40306 22.44086 22.44266 22.46233 22.49473 22.51237 22.51945 22.53089 22.55896 22.59000 22.59870 22.61712 22.67001 22.69538 22.72461 31.31953 31.40503 41.43059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.418218 -0.453805 -0.068481 0.062013 -0.018406 0.121403 0.200545 0.258912 0.200121 0.363116 0.200489 -0.382296 -0.826980 -0.299543 -0.814438 -0.452243 -0.338391 -0.228454 0.257922 -0.350934 -0.591422 0.326433 0.274411 0.225539 0.265109 0.265084 0.272025 0.225276 0.257044 0.257519 0.271458 0.253843 0.278817 0.241733 0.244232 0.274295 0.274214 0.372056 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.046162 -0.127372 -0.068481 0.062013 -0.018406 0.121403 0.200545 0.258912 0.200121 0.363116 0.200489 -0.107886 -0.071247 -0.027518 -0.074599 -0.180784 -0.084548 0.050363 0.257922 -0.109201 0.201319 1.00000 -2.58595208e+00 3.58257941e-01 1.91919495e-03 4.53594417e+02 8.76176382e+00 2.26778758e+02 -2.38214624e-02 -2.20153386e-03 9.19083490e+01 -6.9055 -3.7515 -0.0006 0.0004 0.0005 5.7177 24.2070 43.0875 63.5160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1724 42.8598 63.5060 73.5437 93.8354 113.8847 127.6529 159.5067 170.5945 205.4454 231.3089 244.7853 278.7268 308.0140 321.5810 340.2909 353.4537 361.5205 375.0332 406.6379 432.0616 436.5269 457.3628 463.9942 464.7299 525.5326 554.2345 569.5537 582.4063 600.7732 619.3835 623.1804 658.7300 682.1704 718.3815 731.3881 755.7686 779.9766 801.1764 807.8932 815.1086 823.7651 883.0020 886.1529 906.5042 916.2834 930.1658 959.4234 976.5443 1028.5265 1032.8429 1035.7541 1053.9565 1066.7247 1099.7606 1120.7189 1121.5157 1126.2411 1145.1602 1171.1089 1176.0444 1214.9141 1221.5360 1254.1682 1271.5652 1306.2382 1331.1235 1342.6210 1361.8460 1386.2514 1407.6826 1413.2493 1414.5756 1421.6419 1440.4058 1446.6942 1461.0801 1466.1276 1468.5947 1471.8397 1479.9639 1484.1884 1488.2225 1500.5827 1509.7594 1518.8270 1585.5551 1594.9422 1597.3093 1637.3014 1646.3071 2987.7305 2990.7296 3014.6058 3063.6804 3064.4465 3093.0693 3113.5059 3114.7245 3136.4023 3138.7896 3163.0402 3181.0036 3197.7838 3201.3749 3206.0544 3590.0271 3599.6406 1.4421 1.8625 3.8314 1.0483 2.1856 2.8001 5.2321 1.8286 2.9744 3.4512 3.4669 3.7527 4.2982 3.4290 4.1174 4.4836 3.7725 1.1960 3.6286 4.1269 4.0548 3.4364 5.9617 3.1640 4.7962 5.2218 2.8482 1.2680 5.7286 3.9794 4.2212 3.7992 4.9603 6.4213 5.5342 5.2203 3.9821 4.8091 2.0116 1.5123 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3.5270 3.3458 1.3207 1.3222 1.3312 1.6322 2.0159 1.6734 4.4256 5.5000 2.8472 9.9368 10.3263 8.8928 9.3830 11.6332 5.4652 5.4859 5.5361 6.0695 6.0777 6.1808 6.3042 6.2579 6.3136 6.4012 6.4651 6.4911 6.5793 6.5957 6.6604 8.0986 8.2452 2.5875 0.2404 1.3000 0.1523 1.7746 2.1717 2.3166 3.6213 0.6287 3.9918 0.2436 0.4427 0.3715 0.7137 5.0856 3.0958 21.9020 124.2897 6.7985 2.4836 8.4488 1.0957 3.7131 10.8331 1.1262 3.2948 12.2785 88.3050 0.3257 18.5874 5.8742 0.3057 5.6563 0.9168 0.3906 8.2801 0.0253 0.9987 11.0566 67.2825 30.9292 28.5806 9.2862 13.4915 12.2204 5.0652 1.8040 0.1009 16.9034 10.2385 2.7431 1.6459 0.8770 18.6474 0.9076 133.4274 1.4383 8.1413 127.4071 31.5045 118.9156 27.2879 46.2923 5.8008 12.3569 47.0677 54.6953 128.2177 37.7241 19.4985 3.2298 24.2635 5.8177 33.2526 58.2688 72.0183 13.9945 3.0624 34.6354 17.4213 18.2266 44.6487 79.8898 176.5146 7.6026 24.7581 30.3278 62.2189 225.1160 12.9945 7.9186 16.1177 5.2535 23.6050 4.7992 7.7176 12.3269 4.7335 18.4312 9.2159 3.4990 5.1612 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