Gaussian 09 GINC-KIMIK2132 CBGUSER 000047330 EM64L-G09RevD.01 13-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 320.21429999999975 0 1 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5319.inp" -scrdir="/scratch/" chk=000047330.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 000047330 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 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 10 21 13 16 10 13 7 13 29 25 8 10 26 9 27 28 11 12 14 30 15 31 17 32 17 33 18 34 35 36 19 20 22 37 23 38 25 39 40 24 41 24 42 43 1.3626 1.4312 1.3666 1.432 1.2267 1.2266 1.4414 1.3808 1.0159 1.1603 1.5359 1.5231 1.0978 1.5121 1.0984 1.0983 1.3951 1.3949 1.3949 1.0867 1.3948 1.0865 1.3949 1.0861 1.3947 1.0861 1.5005 1.0971 1.0971 1.0861 1.395 1.3949 1.3948 1.0868 1.3949 1.0868 1.4627 1.096 1.0959 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 13 7 7 13 5 5 5 8 8 10 7 7 7 9 9 27 8 8 11 1 1 3 9 9 14 9 9 15 2 2 4 11 11 17 12 12 17 2 2 2 18 18 34 14 14 15 16 16 19 18 18 22 18 18 23 1 1 1 25 25 39 19 19 24 20 20 24 22 22 23 1 2 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 16 13 29 29 8 10 26 10 26 26 9 27 28 27 28 28 11 12 12 3 7 7 14 30 30 15 31 31 4 5 5 17 32 32 17 33 33 18 34 35 34 35 35 15 36 36 19 20 20 22 37 37 23 38 38 25 39 40 39 40 40 24 41 41 24 42 42 23 43 43 115.7241 115.8478 123.8324 118.4158 117.7478 111.8496 112.1205 106.7306 111.9658 108.212 105.5412 114.6978 109.6847 109.5033 108.7368 108.501 105.2902 120.0026 120.0006 119.9968 125.2015 112.1618 122.6311 119.9868 120.7637 119.2495 120.0057 120.852 119.1415 124.5819 109.798 125.6201 120.0094 119.9963 119.9943 120.0044 120.0017 119.9938 109.0523 109.717 109.7179 110.1726 110.1736 107.9951 119.9969 120.0016 120.0015 119.9997 120.0126 119.9877 120.0093 120.6747 119.3158 120.0024 120.6858 119.3117 110.4645 109.0833 109.1326 109.6487 109.6607 108.8226 119.9984 120.0084 119.9932 119.9988 120.0069 119.9942 120.0033 120.0 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 6 6 25 25 21 21 2 2 -1 -2 180.051 estimate D2E/DX2|estimate D2E/DX2 179.9866 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 21 21 10 10 10 16 16 13 13 13 13 13 13 29 29 29 7 7 29 29 5 5 5 10 10 10 26 26 26 5 5 8 8 26 26 7 7 27 27 28 28 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 2 2 34 34 35 35 16 16 20 20 16 16 19 19 18 18 37 37 18 18 38 38 19 19 41 41 20 20 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 21 21 21 13 13 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 7 25 39 40 4 5 18 34 35 8 10 26 8 10 26 2 4 2 4 9 27 28 9 27 28 9 27 28 1 3 1 3 1 3 11 12 11 12 11 12 14 30 14 30 15 31 15 31 17 32 17 32 17 33 17 33 15 36 15 36 14 36 14 36 19 20 19 20 19 20 22 37 22 37 23 38 23 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 0.0005 179.1518 -180.0 -59.4109 59.3647 0.0016 -179.9946 179.9981 -59.2497 59.2442 -88.3386 144.9339 29.8345 90.9272 -35.8004 -150.8997 -179.9941 0.0097 0.7355 -179.2606 -64.0134 58.6729 173.7497 62.798 -174.5158 -59.439 178.7005 -58.6133 56.4636 6.4574 -174.3662 -120.2075 58.969 122.2794 -58.5441 89.9942 -89.9696 -33.2019 146.8343 -147.2272 32.809 -179.984 0.0913 -0.0202 -179.9449 179.9901 -0.3414 0.0263 179.6948 0.0091 -179.9887 179.9349 -0.0629 -0.0213 179.9338 -179.6954 0.2597 -0.004 -179.9904 179.9938 0.0074 0.0101 179.9965 -179.945 0.0414 -89.9729 89.9939 149.5543 -30.4789 30.5015 -149.5317 179.9802 0.1149 0.0134 -179.852 -179.9805 -0.1056 -0.0137 179.8612 -0.0059 -179.9651 179.8613 -0.0979 0.0065 179.9593 -179.8701 0.0827 -0.0013 -179.9736 179.9579 -0.0144 0.001 179.9734 -179.9518 0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14331 LenP2D= 44067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00147 0.00297 0.00384 0.00459 0.00546 0.00651 0.01362 0.01523 0.01570 0.01801 0.01954 0.02125 0.02130 0.02151 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02161 0.02164 0.02165 0.02176 0.02203 0.02239 0.02324 0.02338 0.03753 0.04354 0.04773 0.05488 0.05535 0.06083 0.06693 0.06776 0.06982 0.07336 0.07638 0.09088 0.11045 0.11409 0.11723 0.12893 0.14071 0.15562 0.15758 0.15911 0.15973 0.15986 0.15998 0.15999 0.16000 0.16003 0.16020 0.16044 0.16069 0.16515 0.18624 0.19432 0.21548 0.21905 0.22006 0.22008 0.22041 0.22330 0.22784 0.23429 0.23540 0.23944 0.24112 0.24473 0.25665 0.25840 0.26339 0.27002 0.27586 0.28742 0.30456 0.31410 0.32470 0.33838 0.33873 0.33957 0.33977 0.34107 0.34168 0.34273 0.35194 0.35196 0.35244 0.35262 0.35265 0.35267 0.35270 0.35274 0.35278 0.35628 0.36504 0.36871 0.38341 0.39924 0.41024 0.42227 0.42306 0.42503 0.42513 0.45155 0.46327 0.46464 0.46499 0.46512 0.46554 0.46565 0.46778 0.48999 0.50578 0.52585 0.53027 0.88810 0.92301 1.24635 RFO step: Lambda=-7.42256125D-09. 1 2 3 0.00323223 0.00000264 0.00000000 0.00000146 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.66637 2.80921 2.65382 2.84232 2.35457 2.38675 2.76319 2.59441 1.92899 2.25280 2.98316 2.87926 2.09276 2.86917 2.08656 2.08759 2.68308 2.68414 2.67060 2.07242 2.67100 2.07397 2.67270 2.07070 2.67304 2.07136 2.86068 2.08067 2.08527 2.07084 2.68311 2.67982 2.66937 2.07101 2.66993 2.07309 2.77919 2.08270 2.09035 2.67432 2.07064 2.67319 2.07064 2.07098 2.02954 2.01162 2.10156 2.08884 2.09144 1.97969 1.95282 1.90102 1.90370 1.85103 1.86964 1.98490 1.84135 1.86497 1.94347 1.93800 1.88529 2.10662 2.10642 2.07000 2.15119 1.95024 2.18057 2.10703 2.08848 2.08760 2.10792 2.08432 2.09083 2.18242 1.91392 2.18684 2.09780 2.08926 2.09611 2.09643 2.09213 2.09456 1.93988 1.79572 1.88157 1.95616 1.95293 1.93022 2.08716 2.09804 2.09793 2.10060 2.10289 2.07966 2.10016 2.07819 2.10481 2.10418 2.08579 2.09321 1.92121 1.85253 1.90478 1.93106 1.92649 1.92633 2.09725 2.09194 2.09398 2.09395 2.09418 2.09505 2.09116 2.09648 2.09554 3.15415 3.14904 -0.00050 3.09107 1.95182 -2.24100 -0.16498 0.11617 -3.02949 1.54860 -2.63794 -0.59761 -1.26286 2.85767 0.79404 1.82279 -0.33987 -2.40350 3.12826 -0.01741 0.04270 -3.10297 -1.07303 1.06184 3.06547 1.11615 -3.03216 -1.02853 3.12446 -1.02385 0.97977 0.20072 -2.99189 -2.00397 1.08660 2.28296 -0.90966 1.48933 -1.63392 -0.58815 2.57178 -2.68974 0.47019 -3.11525 0.03975 0.00838 -3.11981 3.11722 -0.04080 -0.00641 3.11875 -0.00303 -3.13747 3.12517 -0.00927 -0.00092 3.12842 -3.12602 0.00331 -0.00443 -3.13418 3.12998 0.00023 0.00638 3.13614 -3.12294 0.00682 -1.53493 1.59683 2.74955 -0.40187 0.56968 -2.58174 3.12570 -0.00722 -0.00620 -3.13911 -3.12713 0.01136 0.00476 -3.13994 0.00377 3.13942 3.13655 -0.01098 -0.00087 -3.13818 -3.13934 0.00652 0.00018 3.13655 -3.13546 0.00091 -0.00163 -3.13800 3.13568 -0.00069 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00003 2.66638 2.80917 2.65388 2.84231 2.35458 2.38677 2.76316 2.59437 1.92899 2.25281 2.98314 2.87930 2.09277 2.86920 2.08656 2.08759 2.68308 2.68415 2.67061 2.07243 2.67100 2.07397 2.67270 2.07071 2.67305 2.07136 2.86069 2.08067 2.08526 2.07085 2.68314 2.67980 2.66938 2.07101 2.66994 2.07309 2.77924 2.08269 2.09034 2.67432 2.07064 2.67319 2.07064 2.07098 2.02955 2.01154 2.10165 2.08882 2.09134 1.97966 1.95277 1.90113 1.90374 1.85104 1.86956 1.98491 1.84138 1.86496 1.94343 1.93799 1.88529 2.10666 2.10638 2.07001 2.15115 1.95025 2.18060 2.10702 2.08852 2.08757 2.10792 2.08431 2.09084 2.18238 1.91390 2.18690 2.09781 2.08923 2.09613 2.09642 2.09214 2.09456 1.93974 1.79577 1.88163 1.95620 1.95292 1.93024 2.08716 2.09803 2.09793 2.10056 2.10294 2.07964 2.10017 2.07819 2.10479 2.10418 2.08581 2.09319 1.92130 1.85242 1.90486 1.93102 1.92641 1.92637 2.09724 2.09192 2.09401 2.09397 2.09416 2.09505 2.09115 2.09649 2.09554 3.15417 3.14900 -0.00047 3.09118 1.94972 -2.24314 -0.16709 0.11703 -3.02859 1.54801 -2.63852 -0.59813 -1.26144 2.85909 0.79552 1.82364 -0.33902 -2.40259 3.12778 -0.01786 0.04278 -3.10286 -1.07266 1.06220 3.06584 1.11648 -3.03185 -1.02820 3.12471 -1.02361 0.98003 0.20002 -2.99252 -2.00463 1.08601 2.28230 -0.91024 1.49004 -1.63319 -0.58747 2.57250 -2.68904 0.47092 -3.11524 0.03976 0.00836 -3.11983 3.11717 -0.04085 -0.00643 3.11873 -0.00299 -3.13747 3.12520 -0.00927 -0.00088 3.12846 -3.12598 0.00336 -0.00445 -3.13422 3.13000 0.00023 0.00636 3.13613 -3.12296 0.00681 -1.53542 1.59625 2.74906 -0.40245 0.56915 -2.58236 3.12562 -0.00726 -0.00618 -3.13906 -3.12704 0.01145 0.00474 -3.13995 0.00374 3.13940 3.13650 -0.01103 -0.00086 -3.13818 -3.13934 0.00653 0.00020 3.13654 -3.13545 0.00088 -0.00164 -3.13798 3.13568 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.012758 0.003233 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.117539e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 10 21 13 16 10 13 7 13 29 25 8 10 26 9 27 28 11 12 14 30 15 31 17 32 17 33 18 34 35 36 19 20 22 37 23 38 25 39 40 24 41 24 42 43 1.411 1.4866 1.4043 1.5041 1.246 1.263 1.4622 1.3729 1.0208 1.1921 1.5786 1.5236 1.1074 1.5183 1.1042 1.1047 1.4198 1.4204 1.4132 1.0967 1.4134 1.0975 1.4143 1.0958 1.4145 1.0961 1.5138 1.101 1.1035 1.0958 1.4198 1.4181 1.4126 1.0959 1.4129 1.097 1.4707 1.1021 1.1062 1.4152 1.0957 1.4146 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 10 13 7 7 13 5 5 5 8 8 10 7 7 7 9 9 27 8 8 11 1 1 3 9 9 14 9 9 15 2 2 4 11 11 17 12 12 17 2 2 2 18 18 34 14 14 15 16 16 19 18 18 22 18 18 23 1 1 1 25 25 39 19 19 24 20 20 24 22 22 23 1 2 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 16 13 29 29 8 10 26 10 26 26 9 27 28 27 28 28 11 12 12 3 7 7 14 30 30 15 31 31 4 5 5 17 32 32 17 33 33 18 34 35 34 35 35 15 36 36 19 20 20 22 37 37 23 38 38 25 39 40 39 40 40 24 41 41 24 42 42 23 43 43 116.284 115.2575 120.4106 119.6814 119.8305 113.4276 111.8884 108.9206 109.074 106.0563 107.1227 113.7262 105.5015 106.8546 111.3524 111.039 108.0189 120.7005 120.6891 118.6023 123.2543 111.7405 124.9374 120.7238 119.6612 119.6107 120.775 119.4227 119.7957 125.0434 109.6594 125.2968 120.1951 119.7056 120.098 120.1163 119.8704 120.0095 111.1471 102.8869 107.8062 112.0798 111.8947 110.5937 119.5853 120.2087 120.2026 120.3555 120.4866 119.1556 120.3301 119.0715 120.5965 120.5607 119.5068 119.9323 110.077 106.1419 109.1356 110.6414 110.3795 110.3708 120.1636 119.8593 119.9763 119.9746 119.9877 120.0373 119.8146 120.1192 120.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 6 25 21 2 -1 180.7197 -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 21 21 10 10 10 16 16 13 13 13 13 13 13 29 29 29 7 7 29 29 5 5 5 10 10 10 26 26 26 5 5 8 8 26 26 7 7 27 27 28 28 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 2 2 34 34 35 35 16 16 20 20 16 16 19 19 18 18 37 37 18 18 38 38 19 19 41 41 20 20 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 21 21 21 13 13 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 7 25 39 40 4 5 18 34 35 8 10 26 8 10 26 2 4 2 4 9 27 28 9 27 28 9 27 28 1 3 1 3 1 3 11 12 11 12 11 12 14 30 14 30 15 31 15 31 17 32 17 32 17 33 17 33 15 36 15 36 14 36 14 36 19 20 19 20 19 20 22 37 22 37 23 38 23 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 -0.0288 177.1054 111.8308 -128.3996 -9.4526 6.6561 -173.5769 88.728 -151.1428 -34.2408 -72.3563 163.7327 45.4949 104.4381 -19.4729 -137.7106 179.2363 -0.9975 2.4466 -177.7871 -61.4801 60.839 175.6384 63.9509 -173.73 -58.9306 179.0184 -58.6625 56.1369 11.5007 -171.4227 -114.8188 62.2578 130.8037 -52.1197 85.3323 -93.6169 -33.6984 147.3524 -154.111 26.9398 -178.4904 2.2773 0.4804 -178.752 178.6034 -2.3378 -0.3675 178.6913 -0.1738 -179.764 179.0589 -0.5312 -0.0526 179.2452 -179.1079 0.1899 -0.2537 -179.5754 179.3348 0.0131 0.3657 179.6875 -178.9311 0.3907 -87.9452 91.4918 157.5376 -23.0254 32.6402 -147.9228 179.0892 -0.4134 -0.3553 -179.8579 -179.1711 0.6511 0.2726 -179.9052 0.2161 179.8758 179.711 -0.6293 -0.0498 -179.8048 -179.8712 0.3738 0.0104 179.7112 -179.6489 0.0519 -0.0934 -179.7944 179.6614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404875 0.000000 2.299689 5.800938 0.000000 4.692047 2.296712 5.145647 0.000000 2.585044 2.247735 3.610353 2.320358 0.000000 3.399515 6.298994 5.303247 7.455453 5.405198 0.000000 2.396269 3.628826 2.416537 2.904645 1.441438 5.726006 0.000000 3.500035 4.416171 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13232 0.85929 0.95053 0.87291 1.21631 1.11151 1.12770 0.38905 0.28355 0.29047 1.13227 0.85939 0.94588 0.86354 0.98565 1.28431 1.19677 0.14047 0.45664 0.39398 1.13249 0.85916 0.97497 0.85360 1.06555 1.17711 1.15111 0.22731 0.39221 0.37863 1.13244 0.85926 0.96954 0.83957 1.28807 1.07369 1.05170 0.43169 0.38916 0.23011 1.15903 0.83124 0.81678 0.69649 0.94396 1.20158 1.00750 0.09745 0.45738 0.18028 1.16042 0.82959 0.95506 0.73754 0.87035 0.86999 0.98352 0.18917 0.19674 0.17196 1.17427 0.81403 0.73453 0.60163 0.80110 0.88635 0.94752 0.00972 0.06114 0.17715 1.17421 0.81410 0.72290 0.68899 0.93879 0.86499 0.89584 0.23522 0.13873 0.11028 1.17435 0.81396 0.75585 0.36368 0.90603 0.81562 0.88545 -0.17220 0.10123 -0.11887 1.17456 0.81382 0.80761 0.22985 0.86628 0.82860 0.77288 0.07966 0.10474 0.09610 1.17436 0.81399 0.75343 0.53525 0.91511 0.81040 0.90903 0.21471 0.19398 0.09312 1.17434 0.81400 0.75244 0.53925 0.91014 0.81685 0.91226 0.15483 0.24168 0.10958 1.17441 0.81436 0.79926 0.10732 0.84861 0.80713 0.85901 0.07984 0.14338 0.10202 1.17438 0.81410 0.75677 0.50590 0.90842 0.80833 0.90775 0.07638 0.21839 0.06255 1.17438 0.81410 0.75608 0.50639 0.91657 0.80327 0.90545 0.14889 0.16836 0.04312 1.17429 0.81412 0.74372 0.67521 0.73601 0.98107 0.92103 0.03129 0.23373 0.11811 1.17438 0.81414 0.75579 0.51936 0.89694 0.80745 0.92137 0.01429 0.17825 0.15965 1.17433 0.81392 0.75740 0.36198 0.84832 0.91935 0.84802 0.01769 -0.19739 -0.02841 1.17437 0.81401 0.75511 0.53050 0.84750 0.92883 0.85462 0.17896 0.18883 0.13028 1.17437 0.81401 0.75531 0.53190 0.84423 0.92273 0.86368 0.14716 0.15546 0.19171 1.17425 0.81426 0.74739 0.61477 0.90202 0.85087 0.90506 0.09444 0.07162 0.09645 1.17438 0.81412 0.75677 0.50104 0.84096 0.92562 0.85916 0.11287 0.09087 0.15459 1.17438 0.81412 0.75692 0.50167 0.84465 0.93019 0.85054 0.14545 0.12606 0.08556 1.17439 0.81414 0.75726 0.51372 0.85131 0.90898 0.86271 0.19079 -0.01332 0.17625 1.17456 0.81379 0.78302 0.29593 0.83649 0.83033 0.88528 0.18203 0.18902 0.15135 0.50819 0.19068 0.51301 0.23214 0.51338 0.24089 0.48647 0.15626 0.51997 0.23105 0.51978 0.22034 0.52042 0.24570 0.52072 0.24500 0.51670 0.25407 0.51698 0.25626 0.52019 0.24370 0.52031 0.24035 0.51995 0.23839 0.50621 0.22136 0.50642 0.21993 0.52050 0.24642 0.52032 0.24553 0.52020 0.24375 -0.4513 -0.9177 -1.0173 1.4425 -128.6436 -143.1093 -156.3005 -3.6837 -0.1292 13.9062 14.0409 -0.4248 -13.6161 -3.6837 -0.1292 13.9062 28.2958 -10.3356 -27.7795 18.8408 39.2718 -77.8600 3.9184 -40.8703 34.9209 5.4534 -9704.5277 -3206.3516 -2185.3126 80.5663 -80.3659 -136.3768 226.5925 -25.3649 157.5707 -2038.3274 -1888.7526 -942.6074 -10.7088 -34.4371 92.6358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537548 0.000000 2.339111 5.906621 0.000000 4.860199 2.367340 5.232797 0.000000 2.605535 2.270312 3.655988 2.341775 0.000000 3.473343 6.793115 4.675324 7.544734 5.501100 0.000000 2.430011 3.655034 2.459337 2.852225 1.462219 5.548444 0.000000 3.485654 4.408247 3.070805 3.268361 2.542761 6.849804 1.578621 0.000000 3.567023 4.766777 3.673562 4.245844 3.103088 7.026901 2.593468 1.518300 0.000000 1.410985 4.713333 1.245984 4.317565 2.473999 4.408146 1.523638 2.526961 3.077337 0.000000 4.245900 4.317744 4.912011 4.249319 3.308029 7.628012 3.402484 2.553886 1.419823 4.096240 0.000000 3.748550 6.005551 3.590073 5.586831 4.180480 6.989452 3.476863 2.554228 1.420388 3.352454 2.442191 0.000000 3.960804 1.404342 4.848434 1.263016 1.372900 6.603804 2.460749 3.196179 3.877449 3.747165 3.770732 5.158644 0.000000 4.953907 5.265786 5.829311 5.570364 4.465521 8.139215 4.649420 3.854877 2.462388 5.069473 1.413221 2.822018 4.977978 0.000000 4.536776 6.722228 4.769198 6.648981 5.147524 7.545868 4.705545 3.855831 2.463690 4.491109 2.823498 1.413434 6.099241 2.444719 0.000000 6.032270 1.504091 7.264454 2.793870 3.647918 8.194509 4.907997 5.457119 5.854828 6.111478 5.233402 7.183981 2.457033 6.133860 7.866811 0.000000 5.083381 6.406039 5.773291 6.645618 5.268363 8.101448 5.190841 4.368019 2.849945 5.237520 2.451138 2.450509 6.026358 1.414334 1.414514 7.410528 0.000000 6.721428 2.489327 7.923602 3.450830 4.347517 9.212141 5.514516 5.666465 5.798256 6.779183 4.889642 7.138843 3.247515 5.605974 7.649868 1.513808 6.983654 0.000000 7.108203 3.322734 7.950102 3.322786 4.645765 9.925942 5.519772 5.322055 5.509355 6.915666 4.632752 6.887106 3.535992 5.436166 7.453395 2.545580 6.829740 1.419839 0.000000 7.364451 3.355001 8.826245 4.777669 5.257822 9.699108 6.514773 6.646819 6.505530 7.636704 5.397495 7.739940 4.360901 5.786766 8.019030 2.545753 7.148266 1.418102 2.447206 0.000000 1.486571 5.912254 2.767844 6.334949 4.086905 2.662744 3.805713 4.713979 4.617568 2.461388 5.357176 4.373959 5.431900 5.812972 4.923197 7.415691 5.618944 8.110109 8.546815 8.646919 0.000000 8.041821 4.562499 8.858402 4.580513 5.730338 10.998338 6.509350 6.040703 5.974738 7.862094 4.919127 7.261806 4.774577 5.451664 7.634511 3.844121 6.841697 2.457012 1.412571 2.824112 9.434051 0.000000 8.271398 4.588129 9.654721 5.726298 6.239156 10.795790 7.374314 7.237593 6.906782 8.505537 5.648078 8.077793 5.416166 5.804157 8.190263 3.846010 7.162350 2.458589 2.828299 1.412868 9.526961 2.448370 0.000000 8.582190 5.084493 9.670265 5.646578 6.445202 11.403268 7.372896 6.967181 6.662554 8.608586 5.424872 7.852347 5.589483 5.638804 8.003796 4.354394 7.010180 2.840658 2.450928 2.448339 9.894514 1.415188 1.414592 0.000000 2.423598 6.267848 3.704006 6.894861 4.729461 1.192128 4.655109 5.834918 5.917775 3.413639 6.571308 5.811561 5.953767 7.066206 6.367522 7.735112 6.973096 8.627930 9.232279 9.141211 1.470684 10.235720 10.155562 10.666382 0.000000 3.206028 3.974648 2.721414 2.661096 2.101109 5.888928 1.107439 2.164606 3.500269 2.131071 4.332136 4.374727 2.663085 5.649592 5.683470 5.061014 6.224301 5.817063 5.753486 6.962786 4.482637 6.841463 7.887827 7.835697 5.130131 0.000000 4.357653 4.140402 4.042028 2.618240 2.751083 7.667554 2.154745 1.104161 2.178350 3.446190 2.730594 3.415004 2.895038 4.118868 4.602029 4.930977 4.886779 5.031670 4.495761 6.121577 5.686728 5.213347 6.668921 6.271347 6.716626 2.416478 0.000000 3.922140 5.416731 2.779893 4.038995 3.449416 7.113676 2.173405 1.104705 2.174833 2.713810 3.433195 2.697830 4.132588 4.612538 4.094622 6.447311 4.880412 6.696044 6.263398 7.720435 4.947022 6.946544 8.286758 7.937097 6.090412 2.420635 1.787224 0.000000 2.178331 2.393804 3.863331 3.238141 1.020776 4.916327 2.158302 3.203264 3.364693 2.617418 3.417153 4.252593 2.078720 4.320835 5.010298 3.888329 5.040769 4.568195 5.085434 5.238698 3.564668 6.102621 6.233179 6.615937 4.150654 2.944896 3.578866 4.108900 0.000000 4.635870 3.569468 5.394388 3.503113 3.051490 7.953480 3.445673 2.760663 2.181675 4.460231 1.096677 3.438375 3.112390 2.175192 3.920051 4.287032 3.441512 3.847213 3.537279 4.449939 5.909181 3.898575 4.745191 4.495954 6.981985 4.233295 2.538882 3.766911 3.299781 0.000000 3.795336 6.613090 3.011909 5.970885 4.573789 6.829074 3.571845 2.757091 2.180273 3.164305 3.437433 1.097497 5.631938 3.919407 2.178060 7.839913 3.443205 7.933244 7.662401 8.635283 4.229119 8.122359 9.048464 8.807584 5.656615 4.306411 3.728862 2.477415 4.720247 4.346749 0.000000 5.739214 5.363022 6.816838 5.932169 5.017755 8.796487 5.439664 4.728066 3.451072 5.967705 2.175467 3.917748 5.322433 1.095767 3.439681 6.036890 2.180692 5.299325 5.179539 5.242583 6.620715 4.999557 5.067711 4.942307 7.782695 6.413895 4.823074 5.564395 4.816363 2.498109 5.015101 0.000000 5.094335 7.736964 5.150461 7.658938 6.072810 7.805533 5.527844 4.730704 3.453650 5.081561 3.919528 2.177725 7.103217 3.439347 1.096118 8.923944 2.180193 8.734625 8.548560 9.073121 5.187307 8.705743 9.223915 9.044459 6.630335 6.469639 5.546306 4.790578 5.889638 5.016015 2.504703 4.347812 0.000000 6.453983 2.052627 7.895407 3.750661 4.302609 8.212110 5.655931 6.367352 6.710195 6.713558 6.063912 7.979083 3.266517 6.850606 8.595014 1.101041 8.094419 2.181048 3.442339 2.691975 7.742728 4.618465 4.091158 4.879100 7.887314 5.816929 5.934168 7.363569 4.348979 5.174827 8.638598 6.685416 9.626433 0.000000 6.376153 2.120150 7.306937 2.403399 3.879826 8.527588 4.940735 5.495230 6.148104 6.244023 5.702583 7.516667 2.543218 6.757884 8.348026 1.103478 8.019296 2.180622 2.724207 3.414217 7.798251 4.111368 4.599229 4.878361 8.093147 4.854895 4.850716 6.379994 4.347169 4.740497 8.069697 6.759816 9.405092 1.812364 0.000000 5.936891 7.240827 6.730992 7.651510 6.250806 8.734054 6.249768 5.463860 3.945778 6.220006 3.444689 3.444300 6.988714 2.181942 2.182038 8.197266 1.095843 7.676566 7.564843 7.668664 6.315559 7.442253 7.550304 7.435068 7.631663 7.298405 5.962856 5.956359 5.931422 4.346228 4.348805 2.515215 2.514012 8.817805 8.879315 0.000000 6.910764 3.374272 7.466715 2.619676 4.367207 9.778786 5.041166 4.821095 5.279487 6.519856 4.655551 6.690223 3.195427 5.675113 7.437676 2.739633 7.006269 2.174666 1.095930 3.436614 8.385685 2.184566 3.924184 3.447578 9.077805 5.102290 3.882197 5.662414 5.002289 3.591924 7.345655 5.616042 8.523533 3.766678 2.520614 7.845951 0.000000 7.379749 3.440286 9.053035 5.275851 5.469415 9.375584 6.837620 7.172933 7.012726 7.825687 5.944467 8.183654 4.673338 6.263855 8.421508 2.748803 7.552888 2.178746 3.440915 1.097031 8.574150 3.921142 2.178637 3.442139 8.921791 7.308526 6.764556 8.264098 5.284313 5.087214 9.065511 5.721942 9.441109 2.464751 3.730548 8.026176 4.340809 0.000000 2.082198 6.173557 3.586027 6.832022 4.512364 3.217258 4.394237 5.088978 4.656005 3.198562 5.213453 4.265035 5.842034 5.401612 4.494804 7.665016 5.068567 8.209312 8.677518 8.585767 1.102116 9.446391 9.364330 9.770815 2.126110 5.229513 6.064140 5.413234 3.840025 5.861924 4.285850 6.148820 4.680637 7.964117 8.178016 5.621902 8.639156 8.483067 0.000000 2.124048 6.655277 2.266122 6.733484 4.626706 3.217923 3.994117 4.724543 4.709859 2.490978 5.678274 4.249531 5.983751 6.170610 4.888768 8.144859 5.824343 8.813764 9.111071 9.441191 1.106166 9.973306 10.277947 10.527184 2.125925 4.561561 5.769070 4.706798 4.299322 6.321542 3.835204 7.084885 5.004107 8.562795 8.433610 6.542523 8.853333 9.454938 1.813010 0.000000 8.547344 5.368969 9.112076 4.955843 6.258341 11.650614 6.831202 6.150869 6.120973 8.215871 5.159416 7.369127 5.344702 5.710288 7.766274 4.720546 7.036105 3.448213 2.176512 3.919837 9.943454 1.095734 3.441610 2.180126 10.832475 7.104101 5.244270 6.941208 6.735350 4.211725 8.184929 5.326879 8.810859 5.574786 4.818544 7.643986 2.515953 5.016867 9.980608 10.384048 0.000000 8.927113 5.406767 10.449649 6.747123 7.069050 11.308172 8.244997 8.127010 7.666902 9.283823 6.347842 8.747894 6.337777 6.296913 8.713673 4.722505 7.581453 3.449696 3.924022 2.178160 10.098708 3.442119 1.095734 2.180245 10.696715 8.821883 7.629569 9.188439 6.943598 5.543546 9.758297 5.440009 9.701791 4.786844 5.545911 7.829812 5.019904 2.507932 9.841532 10.898034 4.348118 0.000000 9.433331 6.144725 10.474736 6.626600 7.389754 12.321286 8.242410 7.695531 7.272522 9.450604 5.991703 8.374926 6.599418 6.023680 8.399785 5.450307 7.323963 3.936569 3.443932 3.441726 10.707543 2.181810 2.180697 1.095914 11.545525 8.738710 7.004967 8.622447 7.546032 5.161069 9.358246 5.230592 9.396391 5.955382 5.954496 7.630898 4.354365 4.347706 10.519457 11.312182 2.512593 2.512118 0.000000 0.2996908 0.1294009 0.1087982 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= 273 273 273 273 273 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14721 LenP2D= 45508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 273 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.27782217257 -1143.14195675722 0.135865415351 -1143.56196880853 -0.420012051305 -1143.57728088909 -0.015312080561 -1143.71662157731 -0.139340688221 -1143.72884336121 -0.012221783904 -1143.73101959195 -0.002176230735 -1143.73119225660 -0.000172664653 -1143.73124357039 -0.000051313783 -1143.73124064820 0.000002922182 -1143.73123960029 0.000001047916 -1143.73124142403 -0.000001823739 -1143.73124151453 -0.000000090504 -1143.73124161683 -0.000000102299 -1143.73124162176 -0.000000004931 -1143.73124162230 -0.000000000543 -1143.73124162246 -0.000000000153 -1143.73124162246 -0.000000000006 -1143.73124162 18 1.139706734972e+03 -6.736576089020e+03 2.419081784702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 4160749568 MDV= 3318279180 LenX= 3318279180 LenY= 3318196943 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77549009e-01 -3.61041534e-01 -4.00238949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 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 1 0.024174113 -0.005673122 -0.010431570 -0.007104623 0.008306165 -0.029477033 -0.032211596 0.012121202 0.007930453 0.001819923 -0.012958338 0.048758506 0.013525144 0.002591004 -0.011996316 0.033209589 0.030680667 -0.053295905 0.010066057 0.002931940 0.006006784 -0.014333277 -0.013416144 0.002635103 0.006197072 0.008046958 0.019875049 0.018740563 -0.025656114 0.011223127 0.009634103 -0.004641197 -0.002255409 -0.010402732 0.004878113 -0.001777018 -0.027702077 0.010333893 -0.025049972 0.007846395 -0.005873396 -0.006171071 -0.009989600 0.003125158 -0.005013007 0.025774335 -0.005810157 0.010050462 -0.002566179 -0.004166300 -0.013021549 -0.013084817 -0.001284457 0.010874679 -0.000894040 -0.009622533 -0.002791320 0.001767482 0.009717035 0.002428301 -0.012610384 0.017435581 -0.010270047 0.002252822 -0.009597413 -0.006809956 0.004906044 0.010792361 -0.001251531 0.008894602 0.001430625 -0.009185903 -0.028089420 -0.031282862 0.050669815 -0.001106607 -0.000895641 0.007984570 0.007050658 0.002214091 0.003540023 -0.003922033 0.003999003 0.003870424 0.001678018 0.001591794 -0.004215350 0.004767415 -0.000812373 0.004546585 -0.003607546 0.003124922 0.005582187 0.004355009 -0.003629605 -0.003486865 -0.006096432 0.001147235 -0.002764198 -0.000749427 0.002627040 0.005923350 -0.001644827 -0.005083430 0.003991866 -0.001416102 -0.002239055 -0.006146132 -0.003861544 -0.005138851 0.002307262 -0.002790162 0.004011305 0.004664777 -0.007555733 0.000185499 -0.001492940 -0.004459157 0.005253247 0.003424204 0.001738352 -0.005151198 -0.003818158 0.003053620 0.005737379 -0.000873564 0.004746999 0.000649968 -0.004692711 0.053295905 0.013245967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.75434306090 -1143.75442723495 -0.000084174048 -1143.75442568656 0.000001548385 -1143.75443766019 -0.000011973628 -1143.75443792675 -0.000000266554 -1143.75443803930 -0.000000112554 -1143.75443830454 -0.000000265241 -1143.75443832457 -0.000000020025 -1143.75443832661 -0.000000002049 -1143.75443832693 -0.000000000316 -1143.75443832692 0.000000000008 -1143.75443832695 -0.000000000030 -1143.75443833 12 1.138146680186e+03 -6.801435349601e+03 2.452583922325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 4160749568 MDV= 3318279180 LenX= 3318279180 LenY= 3318196943 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.19521 0.50829 0.21820 0.51060 0.24221 0.47974 0.15211 0.51473 0.23671 0.51513 0.23952 0.51558 0.25285 0.51612 0.25603 0.51494 0.26073 0.50804 0.24599 0.51581 0.25424 0.51158 0.21548 0.51562 0.24939 0.50413 0.21985 0.49543 0.22109 0.51559 0.25389 0.51585 0.25572 0.51568 0.25318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N C 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 H -0.279112 -0.284285 -0.222340 -0.303253 -0.393985 0.010169 -0.185351 -0.614042 0.490487 0.247542 -0.383999 -0.414429 0.303520 -0.235425 -0.233897 -0.475964 -0.241454 0.464622 -0.376997 -0.384715 -0.301397 -0.230030 -0.226994 -0.233735 -0.095269 0.300369 0.273510 0.247192 0.368157 0.248561 0.245348 0.231570 0.227850 0.224326 0.245968 0.229956 0.272943 0.234989 0.276025 0.283480 0.230527 0.228424 0.231139 0.00000 2.67059281e-01 -8.57543693e-01 -1.52421048e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6788 -2.1797 -3.8742 4.4968 -135.6321 -163.0785 -143.7436 8.6338 4.5454 -4.1413 11.8526 -15.5937 3.7411 8.6338 4.5454 -4.1413 21.0537 -153.2140 -100.4687 117.2213 -29.0243 -99.5584 23.8346 -15.2129 -46.6327 33.4156 -8472.2782 -4126.4879 -2033.7962 1015.8073 326.6121 1325.4354 -750.6566 216.6308 -483.1026 -2113.9583 -1692.7995 -883.1818 -219.5673 171.6551 322.7097 0 -1143.7544383 5.265E-9 7.165E-6 8.8121393,-11.593549,2.7814097,6.4190419,3.3794202,-3.0789644 C01 [X(C19H18N2O4)] 0.2670593 -0.8575437 -1.5242105 @ -0.000006763 0.000011612 -0.000005128 -0.000004836 -0.000001899 -0.000014808 -0.000013248 0.000001753 0.000000107 0.000001481 -0.000007169 0.000013544 -0.000019397 -0.000003263 0.000020865 -0.000002316 0.000016454 0.000003780 0.000022653 0.000005280 -0.000009283 -0.000008187 0.000011244 0.000006649 0.000007712 -0.000004163 -0.000005310 0.000002894 -0.000000279 -0.000001836 0.000001176 -0.000001021 0.000000626 -0.000003894 0.000002173 -0.000000046 -0.000003244 0.000002007 -0.000016380 -0.000004240 -0.000001909 -0.000002517 -0.000002554 0.000000565 0.000000726 0.000003924 0.000001714 0.000020210 0.000002701 -0.000001047 -0.000000325 0.000001849 0.000022901 -0.000020211 0.000000536 -0.000016469 0.000004192 -0.000008485 -0.000003185 0.000015718 0.000005434 -0.000021515 0.000010576 -0.000002102 -0.000000262 0.000005989 0.000001759 -0.000010202 0.000001135 0.000000702 0.000001248 -0.000004568 0.000009772 -0.000006205 -0.000009632 -0.000001696 0.000003275 -0.000002147 0.000003766 -0.000002131 0.000001880 0.000000228 -0.000001510 -0.000001284 0.000005528 0.000002890 -0.000004046 0.000002207 -0.000000339 0.000001052 -0.000000027 0.000000466 0.000002163 0.000002256 -0.000001305 0.000000585 -0.000000921 0.000000540 -0.000000031 0.000004440 -0.000000694 -0.000000054 0.000002869 -0.000000963 -0.000004101 0.000000938 -0.000001202 -0.000000744 -0.000003936 0.000001140 0.000002075 0.000002292 -0.000001606 -0.000003889 0.000000349 0.000002839 -0.000004557 -0.000002123 0.000002052 -0.000006834 -0.000001295 -0.000000518 0.000004660 0.000000557 -0.000000046 -0.000000310 0.000001238 -0.000001250 0.000001509 320.21429999999975 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000047330 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9265.inp" -scrdir="/scratch/" chk=000047330-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 000047330 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 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000048 0.113427 0.026371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.9503102821 286 672 286 89 89 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537548 0.000000 2.339111 5.906621 0.000000 4.860199 2.367340 5.232797 0.000000 2.605534 2.270313 3.655987 2.341775 0.000000 3.473344 6.793115 4.675324 7.544734 5.501100 0.000000 2.430010 3.655034 2.459337 2.852225 1.462219 5.548444 0.000000 3.485654 4.408248 3.070805 3.268361 2.542761 6.849804 1.578621 0.000000 3.567023 4.766778 3.673562 4.245844 3.103088 7.026901 2.593468 1.518300 0.000000 1.410984 4.713334 1.245984 4.317566 2.473999 4.408146 1.523638 2.526961 3.077337 0.000000 4.245900 4.317744 4.912011 4.249319 3.308029 7.628012 3.402485 2.553887 1.419823 4.096241 0.000000 3.748550 6.005552 3.590074 5.586831 4.180480 6.989451 3.476863 2.554228 1.420388 3.352454 2.442191 0.000000 3.960804 1.404342 4.848435 1.263016 1.372901 6.603804 2.460749 3.196180 3.877450 3.747166 3.770732 5.158644 0.000000 4.953907 5.265787 5.829312 5.570364 4.465521 8.139215 4.649420 3.854877 2.462388 5.069473 1.413221 2.822018 4.977978 0.000000 4.536777 6.722229 4.769199 6.648982 5.147525 7.545868 4.705546 3.855832 2.463691 4.491110 2.823499 1.413435 6.099242 2.444720 0.000000 6.032269 1.504090 7.264453 2.793869 3.647918 8.194509 4.907997 5.457118 5.854828 6.111478 5.233402 7.183981 2.457032 6.133860 7.866811 0.000000 5.083381 6.406040 5.773292 6.645617 5.268362 8.101448 5.190841 4.368019 2.849944 5.237519 2.451138 2.450508 6.026358 1.414334 1.414514 7.410528 0.000000 6.721427 2.489326 7.923601 3.450830 4.347517 9.212141 5.514515 5.666464 5.798256 6.779183 4.889642 7.138843 3.247514 5.605974 7.649868 1.513808 6.983654 0.000000 7.108203 3.322734 7.950102 3.322786 4.645765 9.925943 5.519772 5.322055 5.509356 6.915666 4.632752 6.887106 3.535992 5.436166 7.453395 2.545580 6.829739 1.419840 0.000000 7.364451 3.355001 8.826245 4.777669 5.257822 9.699109 6.514773 6.646818 6.505530 7.636705 5.397494 7.739940 4.360900 5.786766 8.019030 2.545754 7.148266 1.418102 2.447206 0.000000 1.486571 5.912254 2.767845 6.334949 4.086904 2.662744 3.805713 4.713979 4.617568 2.461388 5.357176 4.373959 5.431901 5.812971 4.923197 7.415691 5.618944 8.110108 8.546815 8.646918 0.000000 8.041821 4.562500 8.858403 4.580513 5.730339 10.998339 6.509351 6.040703 5.974739 7.862095 4.919127 7.261807 4.774578 5.451665 7.634512 3.844121 6.841697 2.457013 1.412572 2.824112 9.434052 0.000000 8.271397 4.588128 9.654720 5.726298 6.239156 10.795790 7.374314 7.237592 6.906782 8.505537 5.648077 8.077793 5.416165 5.804157 8.190263 3.846010 7.162350 2.458589 2.828298 1.412867 9.526961 2.448370 0.000000 8.582190 5.084493 9.670265 5.646578 6.445202 11.403268 7.372897 6.967181 6.662554 8.608587 5.424872 7.852347 5.589483 5.638804 8.003796 4.354394 7.010180 2.840659 2.450928 2.448338 9.894514 1.415188 1.414592 0.000000 2.423599 6.267848 3.704006 6.894861 4.729461 1.192128 4.655109 5.834918 5.917775 3.413639 6.571308 5.811561 5.953768 7.066205 6.367521 7.735112 6.973096 8.627930 9.232279 9.141211 1.470684 10.235721 10.155562 10.666382 0.000000 3.206028 3.974648 2.721414 2.661095 2.101109 5.888929 1.107439 2.164607 3.500269 2.131072 4.332136 4.374728 2.663086 5.649593 5.683471 5.061013 6.224301 5.817062 5.753486 6.962786 4.482638 6.841464 7.887827 7.835697 5.130131 0.000000 4.357653 4.140403 4.042029 2.618240 2.751084 7.667554 2.154745 1.104161 2.178350 3.446191 2.730594 3.415004 2.895039 4.118868 4.602029 4.930976 4.886778 5.031670 4.495761 6.121577 5.686729 5.213348 6.668921 6.271347 6.716627 2.416478 0.000000 3.922140 5.416731 2.779894 4.038995 3.449416 7.113677 2.173406 1.104705 2.174833 2.713811 3.433194 2.697829 4.132588 4.612538 4.094622 6.447310 4.880411 6.696043 6.263397 7.720434 4.947022 6.946544 8.286757 7.937096 6.090413 2.420636 1.787224 0.000000 2.178330 2.393805 3.863331 3.238141 1.020775 4.916327 2.158302 3.203264 3.364694 2.617418 3.417154 4.252593 2.078720 4.320835 5.010299 3.888329 5.040770 4.568195 5.085434 5.238698 3.564668 6.102622 6.233180 6.615937 4.150653 2.944896 3.578867 4.108900 0.000000 4.635870 3.569468 5.394388 3.503113 3.051490 7.953480 3.445673 2.760663 2.181676 4.460231 1.096677 3.438375 3.112389 2.175193 3.920052 4.287031 3.441512 3.847213 3.537279 4.449938 5.909181 3.898576 4.745191 4.495954 6.981985 4.233295 2.538882 3.766911 3.299781 0.000000 3.795336 6.613090 3.011909 5.970885 4.573789 6.829073 3.571845 2.757091 2.180273 3.164305 3.437434 1.097498 5.631938 3.919407 2.178061 7.839912 3.443205 7.933243 7.662401 8.635283 4.229119 8.122360 9.048463 8.807584 5.656615 4.306411 3.728862 2.477414 4.720248 4.346749 0.000000 5.739214 5.363022 6.816838 5.932169 5.017754 8.796487 5.439663 4.728066 3.451072 5.967705 2.175467 3.917748 5.322432 1.095767 3.439681 6.036890 2.180692 5.299325 5.179538 5.242582 6.620715 4.999557 5.067711 4.942307 7.782695 6.413894 4.823073 5.564394 4.816363 2.498109 5.015100 0.000000 5.094336 7.736965 5.150462 7.658938 6.072809 7.805533 5.527844 4.730704 3.453649 5.081561 3.919528 2.177725 7.103217 3.439347 1.096117 8.923944 2.180193 8.734625 8.548560 9.073121 5.187307 8.705743 9.223915 9.044459 6.630335 6.469639 5.546306 4.790578 5.889639 5.016015 2.504704 4.347811 0.000000 6.453982 2.052626 7.895407 3.750660 4.302608 8.212110 5.655930 6.367351 6.710195 6.713558 6.063911 7.979083 3.266516 6.850606 8.595015 1.101041 8.094419 2.181048 3.442339 2.691975 7.742728 4.618465 4.091158 4.879100 7.887314 5.816928 5.934168 7.363568 4.348979 5.174826 8.638597 6.685416 9.626433 0.000000 6.376152 2.120150 7.306937 2.403399 3.879826 8.527588 4.940735 5.495231 6.148104 6.244024 5.702582 7.516667 2.543217 6.757884 8.348027 1.103477 8.019296 2.180621 2.724208 3.414217 7.798251 4.111369 4.599228 4.878361 8.093147 4.854895 4.850717 6.379994 4.347170 4.740497 8.069698 6.759816 9.405092 1.812363 0.000000 5.936892 7.240828 6.730993 7.651510 6.250806 8.734054 6.249768 5.463860 3.945778 6.220007 3.444689 3.444300 6.988715 2.181942 2.182038 8.197266 1.095844 7.676566 7.564843 7.668664 6.315559 7.442253 7.550305 7.435068 7.631663 7.298405 5.962856 5.956359 5.931423 4.346228 4.348805 2.515216 2.514012 8.817805 8.879316 0.000000 6.910764 3.374272 7.466715 2.619676 4.367208 9.778786 5.041166 4.821095 5.279486 6.519856 4.655550 6.690222 3.195427 5.675113 7.437676 2.739633 7.006269 2.174666 1.095930 3.436614 8.385685 2.184567 3.924184 3.447578 9.077805 5.102290 3.882197 5.662413 5.002289 3.591924 7.345655 5.616041 8.523533 3.766678 2.520614 7.845951 0.000000 7.379749 3.440286 9.053035 5.275851 5.469415 9.375585 6.837619 7.172933 7.012727 7.825687 5.944467 8.183654 4.673338 6.263855 8.421509 2.748803 7.552888 2.178746 3.440915 1.097031 8.574150 3.921142 2.178637 3.442139 8.921791 7.308526 6.764557 8.264098 5.284313 5.087214 9.065511 5.721942 9.441109 2.464751 3.730548 8.026177 4.340810 0.000000 2.082197 6.173556 3.586027 6.832022 4.512363 3.217258 4.394236 5.088977 4.656004 3.198561 5.213452 4.265035 5.842033 5.401611 4.494803 7.665016 5.068567 8.209311 8.677517 8.585766 1.102116 9.446391 9.364329 9.770815 2.126109 5.229513 6.064139 5.413234 3.840024 5.861924 4.285850 6.148819 4.680637 7.964117 8.178016 5.621902 8.639155 8.483067 0.000000 2.124048 6.655277 2.266122 6.733484 4.626705 3.217922 3.994117 4.724543 4.709859 2.490977 5.678274 4.249531 5.983751 6.170610 4.888769 8.144858 5.824343 8.813763 9.111071 9.441190 1.106166 9.973306 10.277947 10.527184 2.125924 4.561561 5.769070 4.706798 4.299321 6.321542 3.835204 7.084884 5.004108 8.562794 8.433609 6.542523 8.853333 9.454938 1.813010 0.000000 8.547344 5.368969 9.112076 4.955843 6.258342 11.650614 6.831202 6.150869 6.120973 8.215871 5.159416 7.369127 5.344702 5.710289 7.766275 4.720546 7.036105 3.448213 2.176511 3.919836 9.943454 1.095733 3.441610 2.180126 10.832475 7.104101 5.244271 6.941208 6.735350 4.211725 8.184930 5.326879 8.810860 5.574786 4.818544 7.643987 2.515953 5.016866 9.980607 10.384048 0.000000 8.927112 5.406766 10.449649 6.747122 7.069049 11.308172 8.244996 8.127010 7.666902 9.283822 6.347841 8.747893 6.337776 6.296913 8.713673 4.722505 7.581453 3.449696 3.924021 2.178159 10.098708 3.442119 1.095734 2.180244 10.696714 8.821882 7.629568 9.188438 6.943598 5.543545 9.758296 5.440008 9.701790 4.786844 5.545910 7.829812 5.019903 2.507932 9.841531 10.898033 4.348118 0.000000 9.433331 6.144726 10.474736 6.626600 7.389754 12.321286 8.242410 7.695531 7.272522 9.450605 5.991702 8.374926 6.599417 6.023681 8.399786 5.450307 7.323963 3.936570 3.443931 3.441725 10.707543 2.181809 2.180697 1.095914 11.545525 8.738709 7.004967 8.622446 7.546033 5.161069 9.358247 5.230592 9.396391 5.955382 5.954496 7.630899 4.354365 4.347706 10.519456 11.312182 2.512592 2.512118 0.000000 C19H18N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:17,24,14,15,22,23,11,12,19,20,25,21,8,16,9,18,7,10,13,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,18.3,19.3,20.1,22.1,23.1/rA:43OOO1O1NN1CCC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s3s7;s9;s9;s2s4s5;s11;s12;s2;s14s15;s16;s18;s18;s1;s19;s20;s22s23;s6s21;s7;s8;s8;s5;s11;s12;s14;s15;s16;s16;s17;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996908 0.1294009 0.1087982 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= 17391 NPrTT= 89832 LenC2= 14721 LenP2D= 45508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.32828333419 -1143.09919653036 0.229086803834 -1143.56173142498 -0.462534894618 -1143.63649535630 -0.074763931324 -1143.74304810618 -0.106552749878 -1143.75248644520 -0.009438339023 -1143.75440091557 -0.001914470366 -1143.75459415924 -0.000193243672 -1143.75464197693 -0.000047817693 -1143.75464921571 -0.000007238773 -1143.75438489577 0.000264319936 -1143.75438571418 -0.000000818413 -1143.75438565682 0.000000057363 -1143.75438615966 -0.000000502835 -1143.75438622476 -0.000000065103 -1143.75438622825 -0.000000003497 -1143.75438622848 -0.000000000225 -1143.75438622864 -0.000000000161 -1143.75438622859 0.000000000051 -1143.75438623 19 1.138146963676e+03 -6.801435775285e+03 2.452584115098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290669. IVT= 268500 IEndB= 268500 NGot= 4160749568 MDV= 3318278708 LenX= 3318278708 LenY= 3318196471 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034976. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.60D+02 7.06D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.68D+02 3.49D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 9.38D-01 1.36D-01. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.24D-04 2.49D-03. 99 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.69D-07 2.46D-05. 13 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.44D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 4.27D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 631 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.465 -16.429 209.097 13.268 -6.227 198.934 395.795 -31.168 375.332 41.282 -9.827 424.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.300S 2017-05-13T03:20:26.000+02:00 -18.84857 -18.80291 -18.79752 -18.75231 -14.04307 -14.03892 -10.06496 -10.05060 -10.02211 -9.98343 -9.97397 -9.96014 -9.92291 -9.92250 -9.91916 -9.91538 -9.91501 -9.91464 -9.91377 -9.91345 -9.91268 -9.91194 -9.91187 -9.91069 -9.90973 -1.04688 -1.00999 -0.97188 -0.92967 -0.87136 -0.86155 -0.78611 -0.78420 -0.74771 -0.72512 -0.70793 -0.68226 -0.68162 -0.67995 -0.63680 -0.61701 -0.56706 -0.55781 -0.55420 -0.55185 -0.53530 -0.52756 -0.51509 -0.50815 -0.47792 -0.46960 -0.46461 -0.46170 -0.44528 -0.43014 -0.42555 -0.42280 -0.41918 -0.41246 -0.40401 -0.40009 -0.38998 -0.38128 -0.38120 -0.37655 -0.36681 -0.36529 -0.35880 -0.35643 -0.34367 -0.33277 -0.32854 -0.32571 -0.32288 -0.31786 -0.31451 -0.31378 -0.30527 -0.30327 -0.30029 -0.29554 -0.26867 -0.25373 -0.23983 -0.23650 -0.23376 -0.23194 -0.22954 -0.22282 -0.08218 -0.06688 -0.05543 -0.04565 -0.04552 -0.04398 -0.03212 -0.01489 0.04572 0.05387 0.06109 0.07488 0.08133 0.09242 0.09554 0.09744 0.10032 0.10427 0.11333 0.12104 0.12288 0.12333 0.12826 0.12967 0.13163 0.13298 0.13759 0.14284 0.14741 0.14971 0.15448 0.15782 0.16579 0.17056 0.17488 0.18037 0.18629 0.19312 0.20561 0.21364 0.21722 0.22202 0.22966 0.23212 0.24952 0.25666 0.25780 0.26658 0.27069 0.27469 0.27607 0.28475 0.29339 0.29560 0.29874 0.30178 0.30874 0.31298 0.31698 0.32144 0.32865 0.33279 0.33385 0.33804 0.34223 0.34999 0.35284 0.35367 0.35889 0.36264 0.36579 0.37455 0.37628 0.37926 0.38611 0.39375 0.39506 0.40304 0.40460 0.41116 0.41368 0.41542 0.42211 0.42768 0.43698 0.44172 0.44936 0.45257 0.45601 0.46415 0.47672 0.48484 0.48862 0.49966 0.50456 0.52070 0.52408 0.53126 0.54650 0.54826 0.57684 0.58838 0.59622 0.59783 0.61072 0.61231 0.61475 0.62234 0.62725 0.63827 0.64772 0.65723 0.66445 0.68765 0.69493 0.71498 0.71667 0.73902 0.74863 0.75996 0.76691 0.78036 0.79883 0.80584 0.81286 0.82764 0.83801 0.84831 0.85607 0.87293 0.87716 0.90185 0.90794 0.91522 0.91907 0.93502 0.94211 0.94996 0.97600 0.98695 0.99352 1.01266 1.02859 1.02932 1.04452 1.04842 1.06610 1.09639 1.10808 1.11599 1.12402 1.15168 1.16550 1.17382 1.17685 1.19843 1.23029 1.24631 1.27353 1.27786 1.29746 1.31381 1.33580 1.36891 1.39448 1.47654 1.50175 1.51994 1.66770 1.69610 1.71206 1.74782 22.28588 22.30335 22.36479 22.39318 22.41546 22.51534 22.53623 22.54640 22.55060 22.56090 22.58968 22.59623 22.63349 22.64735 22.66451 22.67044 22.67678 22.76809 22.77690 31.45302 31.49525 41.47313 41.51819 41.52369 41.54853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N C 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 H -0.279237 -0.284322 -0.222439 -0.303250 -0.393945 0.010141 -0.185489 -0.614195 0.490558 0.247813 -0.383811 -0.414608 0.303569 -0.235446 -0.233783 -0.475933 -0.241518 0.464761 -0.377314 -0.384635 -0.301307 -0.230027 -0.227017 -0.233776 -0.095238 0.300362 0.273574 0.247222 0.368159 0.248515 0.245377 0.231580 0.227794 0.224318 0.245950 0.229979 0.273149 0.234932 0.276000 0.283426 0.230529 0.228437 0.231146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.279237 -0.284322 -0.222439 -0.303250 -0.025786 0.010141 0.114872 -0.093399 0.490558 0.247813 -0.135296 -0.169231 0.303569 -0.003866 -0.005989 -0.005665 -0.011539 0.464761 -0.104165 -0.149703 0.258118 0.000502 0.001420 -0.002629 -0.095238 0.00000 -6.70884450e-01 1.44486010e+00 -7.69442730e-01 2.41464821e+02 -1.64288339e+01 2.09097130e+02 1.32680824e+01 -6.22683141e+00 1.98934156e+02 -7.2022 -3.9266 -0.0006 -0.0005 -0.0003 3.2878 4.5832 7.5070 16.5214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7198 7.3680 16.4609 24.5575 30.4718 38.1631 48.8850 58.6433 68.8561 87.9466 97.9302 112.6151 154.6069 167.8045 186.3264 231.2718 245.7506 258.5055 286.7271 308.8826 344.9816 350.1692 362.9700 390.2841 403.4458 406.2715 421.4930 482.4574 486.4885 507.4585 566.5376 580.4529 593.5959 595.3195 616.5540 617.2254 623.2282 661.2485 700.0327 705.9942 708.7977 727.1956 752.9234 759.4797 779.4575 815.0087 826.3075 857.0112 860.6415 865.9088 902.4625 911.3743 927.7059 936.9477 951.9958 962.8355 971.0460 980.2950 983.3462 989.3351 989.3715 994.9477 997.3354 1001.9135 1013.5873 1026.5793 1026.8868 1079.7000 1091.0421 1127.5535 1130.7888 1172.6392 1173.6044 1188.9153 1189.7857 1193.1957 1204.8190 1219.7272 1225.9830 1231.9059 1236.5161 1241.2890 1308.4538 1330.0805 1330.5370 1338.9920 1341.4531 1350.7106 1381.9582 1384.7199 1440.3516 1440.5895 1441.9315 1463.3476 1471.8366 1477.0841 1484.2506 1485.1505 1591.0938 1593.6862 1613.4940 1614.2481 1643.4667 1663.4124 2210.1722 3009.2557 3016.9824 3020.3270 3038.7105 3080.5024 3096.4134 3113.4256 3114.9275 3121.0440 3123.4873 3128.3130 3133.7672 3140.3596 3145.2032 3151.2429 3162.5635 3164.9703 3572.7338 5.9293 7.6775 4.8529 6.1670 5.1455 4.5695 4.3226 8.4216 7.4538 9.4349 5.3394 5.1335 5.9616 5.3037 5.6195 5.1702 7.7718 7.1393 5.9519 5.4567 3.6067 2.9105 2.2725 3.5735 2.8302 2.8385 3.5492 4.0581 4.9188 4.9751 4.1706 2.1928 5.9006 1.8431 6.1522 6.1667 4.1055 5.3457 4.5202 1.9348 2.5814 2.5216 3.5012 2.2231 3.3086 3.4366 3.3962 1.2915 1.2536 4.6766 4.5573 3.3552 1.6276 1.4884 2.7924 2.5672 2.6447 1.3862 1.4611 4.6692 5.8992 3.2674 1.4422 1.3227 2.3242 2.2183 2.2055 1.6703 1.5207 3.0478 2.4695 1.0559 1.0543 1.1382 1.2192 1.5275 1.8189 2.8692 1.7194 1.1299 1.1595 1.4336 1.5069 1.2566 1.2631 1.3333 1.3214 1.3293 7.4065 8.0598 1.3616 1.5544 2.1685 1.1587 1.1168 1.9955 2.2672 2.2591 5.9626 6.0620 6.0871 6.0496 9.4702 10.6185 12.4294 1.0746 1.0588 1.0682 1.0590 1.1037 1.1030 1.1071 1.0870 1.0863 1.0867 1.0876 1.0918 1.0921 1.0961 1.0964 1.1015 1.1016 1.0778 0.0000 0.0002 0.0008 0.0022 0.0028 0.0039 0.0061 0.0171 0.0208 0.0430 0.0302 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