Gaussian 09 GINC-KIMIK2133 CBGUSER 000005306 EM64L-G09RevD.01 14-Apr-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 314.2328999999998 0 1 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1362.inp" -scrdir="/scratch/" chk=000005306.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 000005306 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 16 16 14 14 14 12 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 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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 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 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 18 18 19 20 22 22 23 23 24 24 25 13 21 6 7 10 8 9 13 20 21 40 8 26 27 9 28 29 30 31 32 33 11 12 15 34 16 35 36 15 16 19 37 38 18 19 21 20 22 39 23 24 41 25 42 25 43 44 1.2257 1.2172 1.4671 1.4672 1.3932 1.4565 1.4567 1.3842 1.3994 1.3987 1.0132 1.5271 1.0968 1.0968 1.5271 1.0968 1.0968 1.0955 1.097 1.0955 1.0969 1.4149 1.415 1.3948 1.0877 1.3948 1.0877 1.1027 1.3947 1.395 1.4544 1.0874 1.0874 1.4588 1.3491 1.5014 1.3978 1.3821 1.0878 1.3811 1.3991 1.0844 1.3963 1.0841 1.4077 1.0871 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 8 8 9 20 20 21 3 3 3 8 8 26 3 3 3 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 3 3 11 10 10 15 10 10 16 1 1 4 15 15 16 11 11 14 12 12 14 18 18 19 17 17 20 14 14 17 5 5 18 2 2 5 18 18 24 20 20 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 10 10 9 13 13 21 40 40 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 12 12 15 34 34 16 35 35 4 36 36 16 19 19 14 37 37 14 38 38 19 21 21 20 22 22 17 39 39 18 23 23 5 17 17 24 41 41 25 42 42 25 43 43 24 44 44 118.3978 120.8049 120.7972 117.6094 121.1881 121.2011 111.2528 123.5375 125.2097 110.7504 110.9135 109.1431 107.9998 109.9009 108.0871 110.7725 110.924 109.1239 108.003 109.8919 108.0789 112.0227 109.5906 106.7192 110.7128 110.2879 107.3237 112.0318 109.5869 106.6907 110.7394 110.2747 107.3309 121.3857 121.3758 117.2385 121.3851 120.6182 117.9923 121.3772 120.619 117.999 127.2982 120.8651 111.8358 120.0042 120.0041 119.9916 119.9984 119.153 120.8484 119.9966 119.1531 120.85 128.5493 108.1953 123.2553 105.7895 133.5132 120.6973 126.3471 114.2565 119.3964 110.5897 127.0383 122.372 129.0071 126.8201 104.1727 117.8777 121.7905 120.3318 117.2693 121.8456 120.8851 120.9792 119.607 119.4138 120.8045 119.7246 119.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 21 21 40 40 20 20 40 40 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 3 3 11 11 10 10 34 34 10 10 35 35 16 16 19 19 15 15 19 19 15 15 16 16 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 5 5 18 18 18 18 41 41 20 20 42 42 22 22 43 43 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 26 27 8 26 27 9 28 29 9 28 29 11 12 11 12 6 30 31 6 30 31 7 32 33 7 32 33 1 36 1 36 18 23 18 23 2 17 2 17 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 34 15 34 16 35 16 35 14 37 14 37 14 38 14 38 11 37 11 37 12 38 12 38 17 39 17 39 20 22 20 22 14 39 14 39 2 5 2 5 5 23 5 23 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -26.5623 -146.4654 94.5575 153.5253 33.6222 -85.3549 -26.4315 -146.3601 94.6785 153.4808 33.5523 -85.4091 29.9904 -150.0165 -149.9198 30.0732 -27.0944 -150.3873 93.7052 153.334 30.0411 -85.8664 -27.0571 -150.3879 93.7133 152.5145 29.1837 -86.7152 -0.0133 -179.6705 -179.5694 0.7733 -0.0077 179.9782 179.997 -0.0171 179.988 0.0034 -0.0168 179.9986 54.8808 177.5389 -63.8291 176.513 -60.8289 57.8031 -65.7901 56.8681 175.5001 54.7983 177.4775 -63.873 176.4592 -60.8616 57.7879 -65.8569 56.8224 175.4718 -179.9889 0.7942 0.0177 -179.1991 179.9936 0.8106 -0.0131 -179.196 -0.0155 -179.8477 179.2213 -0.611 0.0061 -179.8173 179.2098 -0.6136 0.0079 179.8372 -179.9922 -0.1629 -0.0032 179.8171 179.9969 -0.1828 -91.0772 88.8265 88.9227 -91.1736 179.9735 0.033 -0.0062 -179.9467 179.996 0.0967 -0.0271 -179.9263 -179.9833 0.0018 0.0357 -179.9792 0.0084 -179.9783 179.9583 -0.0284 179.9533 -0.0433 0.0199 -179.9768 -179.9639 0.0208 0.0206 -179.9948 -0.0055 179.9946 179.9912 -0.0087 -0.0057 179.9877 -179.9905 0.003 -0.0015 -179.995 179.9984 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 13585 LenP2D= 42555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.83D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00791 0.00833 0.00877 0.01007 0.01130 0.01167 0.01503 0.01627 0.01717 0.01842 0.01873 0.01907 0.01940 0.01958 0.01997 0.02030 0.02040 0.02046 0.02077 0.02090 0.02100 0.02149 0.02163 0.02222 0.02234 0.02241 0.02265 0.02325 0.02554 0.03086 0.03368 0.03873 0.04136 0.04407 0.05292 0.05566 0.05732 0.06061 0.06275 0.06710 0.08505 0.09046 0.09158 0.09208 0.09314 0.09686 0.10806 0.12684 0.14435 0.15799 0.15975 0.16000 0.16001 0.16003 0.16010 0.16044 0.16078 0.16136 0.16442 0.20454 0.21107 0.21832 0.21989 0.22033 0.22209 0.22393 0.22628 0.23012 0.23749 0.24181 0.24333 0.24637 0.24809 0.24919 0.25042 0.25407 0.27490 0.28818 0.31371 0.33262 0.33519 0.33795 0.34004 0.34025 0.34027 0.34086 0.34181 0.34217 0.34250 0.34499 0.35031 0.35034 0.35110 0.35141 0.35159 0.35188 0.35359 0.35476 0.35492 0.35576 0.36516 0.36793 0.37554 0.39353 0.39842 0.41683 0.42753 0.43113 0.43492 0.43928 0.44793 0.45413 0.45459 0.45996 0.46279 0.47074 0.47613 0.47751 0.48008 0.48251 0.49679 0.53608 0.83892 0.86617 0.94586 RFO step: Lambda=-1.68279396D-08. 1 2 0.00085492 0.00000046 0.00000025 0.00000018 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 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 A81 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.38799 2.40143 2.79879 2.79609 2.63910 2.79735 2.79131 2.61091 2.66400 2.66955 1.92560 2.90721 2.08697 2.09945 2.91004 2.08824 2.09939 2.08662 2.09391 2.08814 2.09635 2.70935 2.71029 2.64360 2.06703 2.64441 2.06785 2.10720 2.70839 2.70785 2.74346 2.07460 2.07024 2.79153 2.62418 2.84459 2.70273 2.66592 2.08396 2.65504 2.67639 2.07144 2.67912 2.06988 2.67852 2.06971 2.07048 2.04368 2.12569 2.11379 2.04825 2.09699 2.13761 1.95726 2.20099 2.12493 1.93837 1.90504 1.94376 1.87899 1.91924 1.87616 1.92710 1.90589 1.94538 1.88680 1.91789 1.87918 1.93175 1.88959 1.91962 1.93237 1.91840 1.87098 1.92755 1.91081 1.93413 1.90930 1.90110 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2.06787 2.10719 2.70836 2.70790 2.74338 2.07460 2.07024 2.79151 2.62422 2.84455 2.70273 2.66593 2.08396 2.65504 2.67638 2.07144 2.67911 2.06988 2.67853 2.06971 2.07048 2.04366 2.12563 2.11388 2.04824 2.09703 2.13758 1.95726 2.20102 2.12489 1.93834 1.90502 1.94376 1.87908 1.91921 1.87617 1.92707 1.90586 1.94538 1.88689 1.91785 1.87922 1.93175 1.88957 1.91962 1.93238 1.91840 1.87098 1.92749 1.91082 1.93414 1.90932 1.90110 1.88022 2.11808 2.11545 2.04965 2.10270 2.10441 2.07551 2.12350 2.09759 2.06159 2.17312 2.14729 1.96277 2.03800 2.04706 2.19813 2.13693 2.07091 2.07527 2.11559 2.09757 2.06996 2.15664 1.85096 2.27559 1.88847 2.31772 2.07699 2.34993 1.95994 1.97332 1.88353 2.26208 2.13758 2.14274 2.29590 1.84455 2.08226 2.11129 2.08963 2.05245 2.12256 2.10817 2.10632 2.08961 2.08726 2.11077 2.08382 2.08860 -0.51633 -2.58536 1.62907 2.61788 0.54884 -1.51991 -0.46561 -2.53796 1.67119 2.68332 0.61097 -1.46306 0.22035 -2.92373 -2.92892 0.21018 -0.43062 -2.55151 1.69258 2.68369 0.56280 -1.47629 -0.54983 -2.65320 1.55844 2.61972 0.51635 -1.55519 -0.00473 3.13460 3.10814 -0.03571 0.00084 -3.14033 3.13874 -0.00243 3.13951 -0.00165 0.00143 -3.13973 0.98980 3.08526 -1.13413 3.07442 -1.11331 0.95049 -1.16968 0.92577 2.98958 1.02271 3.12698 -1.10516 3.10658 -1.07233 0.97871 -1.13016 0.97411 3.02516 3.14000 0.03487 0.00081 -3.10432 -3.13791 0.03853 0.00128 -3.10547 -0.00257 -3.13065 3.10315 -0.02493 -0.00168 -3.13061 3.10577 -0.02317 0.00215 3.13020 -3.13896 -0.01091 -0.00003 3.12911 3.14104 -0.01302 -3.14057 0.00244 0.00155 -3.13862 3.13900 -0.00291 -0.00133 3.13995 -3.13837 0.00179 0.00162 -3.14140 -3.13933 0.00178 0.00365 -3.13843 0.00036 3.14157 -3.14097 0.00024 -3.14140 -0.00010 -0.00015 3.14116 3.14098 -0.00045 -0.00014 -3.14157 -0.00003 3.14154 -3.14134 0.00023 -0.00005 -3.14142 3.14138 0.00001 0.00013 3.14151 -3.14144 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004977 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.195826e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 18 18 19 20 22 22 23 23 24 24 25 13 21 6 7 10 8 9 13 20 21 40 8 26 27 9 28 29 30 31 32 33 11 12 15 34 16 35 36 15 16 19 37 38 18 19 21 20 22 39 23 24 41 25 42 25 43 44 1.2637 1.2708 1.4811 1.4796 1.3966 1.4803 1.4771 1.3816 1.4097 1.4127 1.019 1.5384 1.1044 1.111 1.5399 1.1051 1.1109 1.1042 1.108 1.105 1.1093 1.4337 1.4342 1.3989 1.0938 1.3994 1.0943 1.1151 1.4332 1.4329 1.4518 1.0978 1.0955 1.4772 1.3887 1.5053 1.4302 1.4107 1.1028 1.405 1.4163 1.0962 1.4177 1.0953 1.4174 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 8 8 9 20 20 21 3 3 3 8 8 26 3 3 3 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 3 3 11 10 10 15 10 10 16 1 1 4 15 15 16 11 11 14 12 12 14 18 18 19 17 17 20 14 14 17 5 5 18 2 2 5 18 18 24 20 20 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 10 10 9 13 13 21 40 40 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 12 12 15 34 34 16 35 35 4 36 36 16 19 19 14 37 37 14 38 38 19 21 21 20 22 22 17 39 39 18 23 23 5 17 17 24 41 41 25 42 42 25 43 43 24 44 44 117.0941 121.7928 121.1115 117.3559 120.1489 122.4759 112.1426 126.1076 121.7494 111.0605 109.1507 111.3692 107.6585 109.9646 107.4958 110.4149 109.1992 111.4622 108.1059 109.887 107.6691 110.6814 108.2653 109.986 110.7164 109.9161 107.1995 110.4403 109.4814 110.8177 109.3948 108.9251 107.7274 121.3589 121.206 117.435 120.4758 120.5767 118.9151 121.6683 120.185 118.1179 124.5096 123.0319 112.4584 116.7659 117.2874 125.9466 122.4387 118.6528 118.9041 121.2161 120.1808 118.5993 123.5684 106.0519 130.3796 108.2014 132.7944 119.0042 134.6391 112.2963 113.0646 107.9195 129.6074 122.4731 122.7707 131.5449 105.6845 119.3044 120.9684 119.7273 117.5967 121.6143 120.789 120.6826 119.7259 119.5915 120.939 119.393 119.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 21 21 40 40 20 20 40 40 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 3 3 11 11 10 10 34 34 10 10 35 35 16 16 19 19 15 15 19 19 15 15 16 16 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 5 5 18 18 18 18 41 41 20 20 42 42 22 22 43 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 26 27 8 26 27 9 28 29 9 28 29 11 12 11 12 6 30 31 6 30 31 7 32 33 7 32 33 1 36 1 36 18 23 18 23 2 17 2 17 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 34 15 34 16 35 16 35 14 37 14 37 14 38 14 38 11 37 11 37 12 38 12 38 17 39 17 39 20 22 20 22 14 39 14 39 2 5 2 5 5 23 5 23 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -29.607 -148.1504 93.3194 149.9412 31.3978 -87.1324 -26.6471 -145.3807 95.7873 153.8014 35.0679 -83.7642 12.6361 -167.5189 -167.8337 12.0113 -24.645 -146.1626 97.0052 153.7968 32.2793 -84.5529 -31.5242 -152.0386 89.2733 150.0729 29.5586 -89.1295 -0.268 179.5912 178.0915 -2.0492 0.06 -179.9157 179.8216 -0.1541 179.8669 -0.1069 0.0933 -179.8805 56.7053 176.7668 -64.9861 176.1448 -63.7936 54.4534 -67.0268 53.0347 171.2818 58.5892 179.1553 -63.3309 177.9868 -61.4471 56.0667 -64.7643 55.8018 173.3156 179.8899 1.9812 0.0393 -177.8695 -179.7715 2.2205 0.0794 -177.9286 -0.1462 -179.3736 177.7969 -1.4305 -0.095 -179.3834 177.9527 -1.3357 0.1291 179.3546 -179.8441 -0.6185 -0.0083 179.2911 179.9622 -0.7383 -179.9464 0.1327 0.0831 -179.8377 179.8148 -0.2171 -0.0777 179.8904 -179.823 0.0974 0.0413 -180.0382 -179.8604 0.1102 0.2572 -179.7722 0.0151 179.9929 -179.9582 0.0197 -179.9798 -0.0007 -0.0145 179.9646 179.963 -0.0282 -0.0096 -180.0008 0.0002 179.9966 -179.9791 0.0173 -0.0052 -179.9919 179.9861 -0.0007 0.01 179.9967 -179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.004313 0.000000 5.101423 5.563616 0.000000 2.339825 8.174833 2.880572 0.000000 12.364426 2.362363 7.828320 10.512802 0.000000 4.308349 6.069646 1.467125 2.474120 8.373046 0.000000 4.769343 6.615297 1.467153 2.474440 8.838736 2.520398 0.000000 2.893919 7.160775 2.464128 1.456483 9.513282 1.527067 2.780283 0.000000 3.638213 7.967825 2.464504 1.456680 10.229541 2.780151 1.527097 2.491940 0.000000 6.474487 4.422763 1.393246 4.273817 6.589934 2.487406 2.487336 3.733370 3.733467 0.000000 7.227469 4.085919 2.448771 5.154024 6.096323 2.951815 3.739488 4.433576 4.753413 1.414926 0.000000 7.380421 4.054005 2.448711 5.154329 6.071438 3.739854 2.951884 4.753649 4.433735 1.414993 2.415974 0.000000 1.225749 9.483805 4.264767 1.384214 11.834287 3.733949 3.731394 2.474964 2.475295 5.658011 6.509128 6.506686 0.000000 9.281036 2.893297 4.222260 7.102832 4.372123 5.130734 5.130655 6.469537 6.469466 2.829015 2.415775 2.416032 8.487025 0.000000 8.607728 3.351418 3.726169 6.518254 5.023197 4.323978 4.895654 5.785819 6.034391 2.450141 1.394829 2.789783 7.883770 1.394690 0.000000 8.736552 3.312458 3.726094 6.518480 4.992983 4.895917 4.323987 6.034593 5.785888 2.450117 2.789658 1.394843 7.881744 1.394997 2.415992 0.000000 11.496097 2.434337 6.566712 9.419785 2.288827 7.326809 7.505416 8.625473 8.892230 5.197799 4.645241 4.634668 10.795480 2.502188 3.376298 3.361702 0.000000 12.953590 3.575924 8.015791 10.874830 2.299561 8.771296 8.928658 10.080114 10.320941 6.639755 6.041677 6.033138 12.251820 3.883585 4.717667 4.706698 1.458818 0.000000 10.728460 2.974608 5.676633 8.557204 3.584218 6.550330 6.550193 7.901682 7.901543 4.283387 3.746601 3.746729 9.941396 1.454372 2.467592 2.467701 1.349080 2.530042 0.000000 13.380873 3.493163 8.632644 11.420454 1.399369 9.276036 9.599088 10.505007 11.005142 7.310344 6.740661 6.723575 12.773788 4.751738 5.502227 5.481281 2.278559 1.397835 3.597596 0.000000 11.093485 1.217158 6.454157 9.179080 1.398662 7.051022 7.469785 8.227015 8.855018 5.197102 4.733695 4.709445 10.516898 3.035531 3.699773 3.668703 1.501385 2.397947 2.509106 2.309421 0.000000 13.955196 4.919293 8.925097 11.805256 3.602574 9.746988 9.768909 11.103853 11.137957 7.532180 6.902783 6.901496 13.189249 4.704426 5.535628 5.533979 2.610479 1.382061 3.251555 2.415887 3.766696 0.000000 14.735231 4.785666 10.013059 12.794512 2.488763 10.639930 10.972127 11.861673 12.384203 8.691178 8.101050 8.084149 14.144202 6.105439 6.842316 6.822300 3.609502 2.434885 4.882293 1.381099 3.645108 2.842926 0.000000 15.272090 5.907494 10.273042 13.149749 4.137004 11.061772 11.127994 12.406333 12.510669 8.882610 8.238590 8.234912 14.532429 6.063267 6.866854 6.862410 3.809353 2.382380 4.618473 2.750065 4.698106 1.399069 2.438155 0.000000 15.630837 5.853430 10.758412 13.600410 3.709716 11.462217 11.670269 12.749119 13.078137 9.392399 8.762574 8.751889 14.970682 6.653475 7.427567 7.414946 4.194612 2.769934 5.282505 2.371548 4.651075 2.442661 1.396311 1.407724 0.000000 4.937781 5.399817 2.122332 3.397258 7.692473 1.096823 3.384531 2.137781 3.837284 2.656276 2.804391 3.873495 4.564491 4.917425 4.045106 4.847920 6.873702 8.297696 6.262201 8.674489 6.433544 9.356643 10.012209 10.618030 10.910336 0.000000 4.491086 6.658761 2.100190 2.780329 8.876229 1.096802 3.053719 2.162211 2.990638 2.959385 3.076660 4.325038 3.906195 5.434129 4.445509 5.385395 7.680397 9.091282 6.814591 9.686583 7.548012 9.976268 11.042664 11.305495 11.786372 1.775660 0.000000 5.683047 6.778954 2.122434 3.397495 8.867132 3.384168 1.096754 3.837229 2.137797 2.656006 3.872672 2.804311 4.562884 4.916987 4.847194 4.044904 7.326241 8.695270 6.261659 9.489133 7.493108 9.411913 10.847534 10.784753 11.433218 4.222167 3.730509 0.000000 4.837793 6.552505 2.099973 2.781043 8.784017 3.054400 1.096802 2.991401 2.162123 2.959442 4.325053 3.076746 3.899379 5.434401 5.385523 4.445654 7.645551 9.060371 6.814812 9.622484 7.465810 9.971868 10.976275 11.291992 11.744494 3.731769 3.828518 1.775512 0.000000 2.586000 7.748557 3.415723 2.095564 10.078222 2.171485 3.847447 1.095482 3.360376 4.597979 5.071117 5.713630 2.608863 7.233495 6.414445 6.933585 9.304145 10.743050 8.636203 11.109085 8.836330 11.791693 12.445762 13.070900 13.367996 2.484789 2.488514 4.879030 4.077896 0.000000 3.211611 6.876787 2.754474 2.060074 9.236688 2.167233 2.952032 1.096955 2.988925 3.893736 4.751434 4.670646 2.919088 6.518035 6.008531 5.944863 8.534263 9.982429 7.922197 10.303992 7.999842 11.075044 11.642006 12.341733 12.597665 2.459499 3.072427 4.046231 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4.179556 2.580125 4.930643 4.076352 2.198317 3.451894 1.094261 6.271761 3.443922 3.898483 2.144514 5.346575 6.823730 4.709906 7.405917 5.152911 7.843769 8.808958 9.182363 9.603773 4.548132 4.804166 2.139531 2.592695 5.994193 4.828321 4.469253 4.457387 4.376780 0.000000 2.092007 10.811679 4.836149 2.080726 13.009927 4.526203 4.003199 3.441899 2.609968 6.210731 7.196738 6.908729 1.115084 9.079373 8.538681 8.303110 11.534636 12.963519 10.528812 13.770586 11.614150 13.706147 15.170704 15.116370 15.791301 5.469151 4.618441 4.659218 4.161707 3.672891 3.916164 2.322273 3.049341 7.058858 6.522506 0.000000 9.222755 5.589326 4.617808 7.327253 6.338932 4.959312 5.923980 6.408965 6.992598 3.445486 2.152923 3.902616 8.660033 2.186408 1.097833 3.439089 4.024155 4.873177 2.649971 6.204254 5.228056 4.962092 7.354297 6.327185 7.387426 4.418660 5.084029 5.963410 6.413408 6.908792 6.572941 7.945528 6.856226 2.454346 4.996315 9.323661 0.000000 9.539800 1.977676 4.632139 7.310541 4.075852 5.949747 4.946227 6.994747 6.420797 3.464879 3.926123 2.167897 8.633396 2.180905 3.434919 1.095522 3.029273 4.486623 2.817707 4.950883 2.688601 5.647047 6.350862 6.906455 7.200763 5.989279 6.464570 4.433532 5.014596 7.970217 6.866037 6.880271 6.615637 5.019250 2.465990 8.940617 4.347239 0.000000 11.101253 4.306232 6.186099 9.063968 4.371453 6.867496 7.250209 8.266837 8.520336 4.820247 3.938788 4.595959 10.436659 2.130400 2.539906 3.479289 2.084323 2.646343 1.102783 4.019879 3.533881 2.798515 5.117891 4.204725 5.170861 6.413843 7.091388 7.043941 7.603371 8.903038 8.299165 9.336369 8.438455 4.574366 5.566716 11.005967 2.243056 3.881519 0.000000 14.095606 2.644433 9.175436 11.878436 1.018983 10.421612 9.487077 11.522435 10.941150 7.918293 7.962415 6.727407 13.191156 5.517249 6.903737 5.446293 3.303400 3.282387 4.633817 2.172260 2.132809 4.553400 2.917469 4.947767 4.292774 10.304931 10.871568 8.866289 9.479435 12.463375 11.322888 11.305166 11.071847 8.974533 6.944948 13.452915 7.280130 4.570314 5.370837 0.000000 13.335463 5.503624 8.470258 11.336148 4.483474 9.087136 9.536038 10.494043 10.800837 7.109836 6.166895 6.831391 12.704058 4.370605 4.777233 5.611571 2.981846 2.187054 3.042759 3.452396 4.355416 1.096160 3.965048 2.178782 3.451358 8.560212 9.258002 9.291263 9.871816 11.071568 10.510421 11.612704 10.679294 6.672514 7.747565 13.286046 4.223617 5.764058 2.290462 5.464085 0.000000 16.312734 5.230438 11.281876 14.121998 2.881978 12.363437 11.832833 13.596224 13.270818 9.925536 9.613403 8.951096 15.478543 7.156821 8.333280 7.567256 4.540126 3.481845 5.869685 2.187959 4.234100 3.964340 1.095334 3.461198 2.190773 12.082707 12.723370 11.278893 11.914573 14.435722 13.435227 13.760643 13.306438 10.485285 9.386631 15.833216 8.348076 6.922667 6.128142 2.863520 5.060363 0.000000 15.831347 7.053708 10.943093 13.822496 5.282628 11.588728 11.956437 12.987097 13.249177 9.569149 8.667218 9.174151 15.193829 6.755740 7.274417 7.873217 4.803984 3.432187 5.341861 3.892642 5.787138 2.178011 3.452927 1.095244 2.177571 11.049382 11.753950 11.649097 12.254446 13.564160 12.971330 14.024643 13.120746 9.166751 10.014745 15.758990 6.713672 7.820311 4.758992 6.038894 2.502919 4.358515 0.000000 17.157682 6.953645 12.135963 15.040817 4.700786 13.004393 12.934954 14.342167 14.319120 10.739832 10.102109 10.038405 16.420239 7.845597 8.717639 8.647660 5.375106 3.925651 6.404046 3.410552 5.745237 3.450292 2.176042 2.178734 1.095652 12.573706 13.262039 12.490287 13.125262 15.049716 14.246730 14.958283 14.261958 10.789420 10.689152 16.886106 8.409856 8.275256 6.215193 5.078439 4.348183 2.516187 2.500574 0.000000 0.9373295 0.0628957 0.0594960 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 13327 LenP2D= 41647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.42D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 267 267 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1086.36865003124 -1086.48706204309 -0.118412011852 -1086.60785387954 -0.120791836450 -1086.00188206989 0.605971809645 -1086.74509826931 -0.743216199416 -1086.78786041425 -0.042762144942 -1086.79286666496 -0.005006250711 -1086.79328257885 -0.000415913890 -1086.79330820872 -0.000025629866 -1086.79331730485 -0.000009096128 -1086.79348098365 -0.000163678802 -1086.79348123263 -0.000000248983 -1086.79348135792 -0.000000125285 -1086.79348156314 -0.000000205222 -1086.79348160086 -0.000000037720 -1086.79348160236 -0.000000001502 -1086.79348160251 -0.000000000146 -1086.79348160255 -0.000000000043 -1086.79348160251 0.000000000037 -1086.79348160 19 1.082942869459e+03 -6.446892508816e+03 2.319666671417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306678. IVT= 271502 IEndB= 271502 NGot= 4160749568 MDV= 3294511531 LenX= 3294511531 LenY= 3294428146 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73968991e+00 1.22027255e+00 1.76365960e-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 44 8 8 7 7 7 6 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 1 -0.020643292 -0.047802705 -0.014717418 -0.049995183 -0.035048707 0.007424794 -0.001190498 0.000722304 -0.000064777 -0.014694054 -0.004874073 0.000627050 0.001837931 -0.010018551 0.002007730 -0.003694177 0.007278488 0.000611249 -0.000764686 -0.008086749 -0.000069897 0.001945349 -0.007666199 0.003384575 -0.002784477 0.006189532 -0.006444427 0.003657475 0.000269900 0.000349182 -0.004958510 -0.004614899 -0.008275198 -0.005578882 0.004615113 0.008175175 0.022206977 0.039183869 0.010864837 0.005716552 -0.002503464 0.000937785 -0.007621786 -0.001512245 -0.006288775 -0.007826143 0.003333924 0.005843319 0.001069114 0.007963227 -0.001242051 -0.020526250 -0.000531166 0.000295125 0.006503408 0.011131333 -0.002613381 0.005064277 -0.016051100 0.003218822 0.035968978 0.027479205 -0.005869670 0.004201692 0.010127969 -0.002132675 0.009933965 -0.009125780 0.001833666 0.011590514 0.005945989 -0.001305741 0.009527583 0.006826231 -0.001437447 0.005468988 -0.002451714 -0.000271417 -0.004266267 -0.000152087 -0.011616712 0.004885498 0.004204449 0.000158355 -0.003348534 -0.000992932 0.011939700 -0.003617400 -0.002446647 -0.003610124 0.006173250 -0.008823781 0.002923163 -0.001850400 0.002855352 0.005731294 0.005290007 0.010730444 -0.003634428 -0.004713233 -0.001281524 -0.003595905 -0.004529395 -0.000511889 0.004095851 -0.001569945 0.010091916 0.004370761 0.003840351 -0.000638459 -0.003865585 0.003982244 0.000245623 0.003850986 0.007896237 0.008499461 -0.002061677 -0.002254713 -0.005445267 0.001134230 -0.003154385 0.006563812 -0.001321621 0.002971617 -0.006984850 0.001410054 0.003994673 0.003962974 -0.000838796 0.005855529 -0.000656326 0.000090019 0.049995183 0.010664249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.83383229275 -1086.83384157398 -0.000009281223 -1086.83384137655 0.000000197423 -1086.83384162059 -0.000000244036 -1086.83384162980 -0.000000009214 -1086.83384163245 -0.000000002651 -1086.83384163276 -0.000000000303 -1086.83384163280 -0.000000000045 -1086.83384163278 0.000000000024 -1086.83384163 9 1.081478480368e+03 -6.360048523072e+03 2.276813568056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306678. IVT= 271502 IEndB= 271502 NGot= 4160749568 MDV= 3294511531 LenX= 3294511531 LenY= 3294428146 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|44 H 1S|2S 1.13254 0.85919 0.97428 0.86341 1.21327 1.03346 1.12308 0.38294 0.37012 0.31597 1.13249 0.85919 0.96756 0.87557 1.15966 1.06215 1.16031 0.32964 0.38948 0.35334 1.15909 0.83116 0.80837 0.71286 0.94470 1.21110 0.93521 0.09788 0.40963 0.05941 1.15922 0.83113 0.82881 0.63726 0.96579 1.13564 0.97754 0.06371 0.35962 0.11049 1.15914 0.83109 0.82423 0.74197 0.97048 1.14086 1.01104 0.11877 0.43703 0.21797 1.17428 0.81423 0.73025 0.65364 0.86606 0.94119 0.83878 0.07009 0.19380 0.11105 1.17429 0.81424 0.73111 0.64806 0.87354 0.94506 0.82637 0.06800 0.19563 0.10135 1.17428 0.81424 0.73102 0.64943 0.87539 0.92845 0.84295 0.08056 0.17673 0.11075 1.17429 0.81424 0.73036 0.65598 0.86230 0.92390 0.85739 0.09162 0.18014 0.12233 1.17442 0.81404 0.76732 0.32916 0.82970 0.80030 0.93348 -0.08483 0.13612 -0.13077 1.17429 0.81406 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0.91322 0.07313 0.24404 0.14449 1.17439 0.81416 0.75076 0.52766 0.90669 0.79490 0.90805 0.01333 0.23852 0.13689 1.17442 0.81417 0.75521 0.53205 0.93693 0.77688 0.88450 0.12736 0.21113 0.00011 0.51266 0.24886 0.51257 0.26051 0.51229 0.24904 0.51187 0.25709 0.50631 0.22966 0.51139 0.24840 0.51174 0.25160 0.51209 0.25775 0.51790 0.24923 0.51797 0.24630 0.51169 0.32474 0.51647 0.26032 0.49975 0.17493 0.51772 0.27456 0.48882 0.19247 0.51694 0.25828 0.51441 0.25300 0.51604 0.26041 0.51586 0.26025 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 44 O O N N N C 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 H -0.268273 -0.289401 -0.169428 -0.069217 -0.452577 -0.393381 -0.377652 -0.383819 -0.412553 0.431051 -0.393010 -0.393285 -0.046295 0.484510 -0.450819 -0.386968 0.151261 0.182432 -0.368641 0.258060 0.053306 -0.381310 -0.363996 -0.265357 -0.212758 0.238485 0.226922 0.238672 0.231031 0.264035 0.240210 0.236657 0.230158 0.232869 0.235733 0.163566 0.223216 0.325314 0.207721 0.318707 0.224784 0.232596 0.223556 0.223890 0.00000 2.78824521e-01 7.63448561e-01 7.42590449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7087 1.9405 0.1887 2.0745 -165.7431 -149.9167 -135.9188 -11.6268 -15.8325 -4.9744 -15.2169 0.6095 14.6074 -11.6268 -15.8325 -4.9744 684.7642 -27.9941 -45.5560 -15.7624 59.6742 196.4334 16.0202 1.6922 -11.9503 -21.2874 -25104.4171 -382.5983 -1361.6327 -707.3937 -1560.1657 109.7226 172.3974 -363.1842 135.1668 -3613.1193 -3323.3001 -293.3824 -152.7585 -125.7977 14.5563 0 -1086.8338416 3.028E-9 9.246E-6 -11.3133848,0.4531347,10.8602502,-8.6442541,-11.7710795,-3.6983316 C01 [X(C20H19N3O2)] 0.2788245 0.7634486 0.074259 @ -0.000002503 0.000003633 0.000002932 -0.000016909 -0.000002205 0.000022515 0.000004930 -0.000010463 0.000000378 -0.000019923 -0.000004850 -0.000006369 -0.000006852 -0.000010456 -0.000012674 -0.000005261 -0.000009361 -0.000010245 0.000003546 0.000006675 0.000012165 0.000009019 0.000004295 -0.000000650 0.000007862 0.000000297 0.000009690 0.000005564 0.000013420 -0.000004966 -0.000001692 -0.000000840 0.000006977 -0.000000751 0.000001351 -0.000005437 0.000010945 -0.000006532 -0.000000544 -0.000015467 0.000005562 -0.000021889 0.000022541 -0.000004499 -0.000000338 0.000013525 0.000009566 0.000021112 -0.000009082 0.000042331 0.000029417 -0.000001442 -0.000010705 -0.000004382 -0.000002274 -0.000014908 -0.000002084 0.000001566 0.000007247 -0.000001192 0.000038123 -0.000012676 -0.000026728 0.000002800 0.000004522 -0.000002043 -0.000002462 0.000004253 -0.000001097 -0.000004460 0.000000606 -0.000000778 0.000003581 0.000001051 0.000001362 0.000003057 0.000000411 0.000002452 -0.000003865 -0.000001979 -0.000001207 0.000005320 -0.000004559 -0.000004326 -0.000005385 -0.000000762 -0.000000221 -0.000002653 -0.000006750 0.000003727 0.000003787 -0.000002749 0.000003468 0.000002273 -0.000001218 -0.000000225 -0.000003266 0.000001874 -0.000000127 -0.000007795 -0.000002016 -0.000000881 -0.000007243 -0.000000213 0.000003565 -0.000001647 0.000003432 -0.000001003 -0.000003771 -0.000001127 -0.000000493 -0.000005935 -0.000004074 -0.000004545 -0.000003952 -0.000011139 -0.000005408 -0.000003760 0.000009742 0.000004032 0.000000342 0.000000090 -0.000000100 0.000000536 0.000002708 -0.000000219 -0.000000142 0.000000408 -0.000001625 -0.000000825 0.000000607 -0.000001999 314.2328999999998 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000005306 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4489.inp" -scrdir="/scratch/" chk=000005306-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005306 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 16 16 14 14 14 12 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 1 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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 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| 0.000272 0.000050 0.114723 0.025998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.470453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.9226654902 288 676 288 88 88 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 44 44 44 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 0 314.2328999999998 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.475790 0.000000 5.101778 6.609508 0.000000 2.341811 9.252423 2.907352 0.000000 13.561003 2.356671 8.567862 11.350461 0.000000 4.277776 7.918768 1.481057 2.483264 9.746486 0.000000 4.772926 6.849905 1.479626 2.478294 9.013656 2.525668 0.000000 2.851057 8.957569 2.489549 1.480295 10.912629 1.538426 2.800003 0.000000 3.686033 8.312962 2.479969 1.477097 10.466025 2.768220 1.539930 2.526380 0.000000 6.470027 5.424063 1.396552 4.303337 7.257584 2.514623 2.505008 3.753811 3.756051 0.000000 7.195255 5.712502 2.467770 5.205648 7.167270 2.935899 3.819379 4.384579 4.864102 1.433728 0.000000 7.418629 4.144124 2.466354 5.183165 6.167892 3.825049 2.916144 4.855656 4.384555 1.434226 2.451003 0.000000 1.263671 10.554938 4.288638 1.381636 12.690395 3.737607 3.735726 2.480851 2.506460 5.684212 6.558050 6.530455 0.000000 9.335148 3.486651 4.291505 7.197786 4.691656 5.230452 5.207502 6.551678 6.555948 2.894976 2.482348 2.467783 8.578139 0.000000 8.579516 4.914632 3.740088 6.566904 6.035592 4.330704 4.956832 5.754819 6.126335 2.459076 1.398931 2.804846 7.930367 1.433220 0.000000 8.771787 2.971339 3.749248 6.555206 4.819147 4.981872 4.311263 6.126583 5.760995 2.474381 2.830642 1.399359 7.912775 1.432934 2.440733 0.000000 11.889025 2.533392 6.835523 9.723343 2.326214 7.844756 7.565765 9.126848 8.975050 5.451738 5.074535 4.663611 11.097821 2.620893 3.824969 3.273196 0.000000 13.261745 3.635772 8.221739 11.123377 2.296427 9.147721 9.014143 10.466825 10.403849 6.827524 6.289829 6.122451 12.501894 3.940699 4.947017 4.740345 1.477217 0.000000 10.767124 3.249478 5.739908 8.646444 3.689534 6.624501 6.642741 7.964447 7.995165 4.343586 3.771336 3.832658 10.026790 1.451775 2.463655 2.569698 1.388658 2.525679 0.000000 14.191500 3.544559 9.146015 12.011394 1.409728 10.193106 9.775435 11.450229 11.204199 7.775640 7.426115 6.872466 13.377737 4.975453 6.147859 5.475291 2.355328 1.430221 3.684373 0.000000 12.152281 1.270780 7.156419 9.939614 1.412666 8.348603 7.614050 9.507511 9.069257 5.853520 5.831523 4.756737 11.282244 3.385841 4.782639 3.407275 1.505293 2.382810 2.627303 2.341835 0.000000 13.865325 5.016429 8.898600 11.798506 3.622669 9.654494 9.845667 11.030986 11.174793 7.509091 6.730338 7.025694 13.176796 4.645535 5.333183 5.705679 2.646496 1.410742 3.205786 2.447931 3.780532 0.000000 15.573072 4.857440 10.527369 13.402108 2.546911 11.541589 11.177782 12.815303 12.600946 9.149479 8.731515 8.274036 14.771049 6.314690 7.413480 6.875823 3.701643 2.485414 4.962027 1.404989 3.710819 2.869007 0.000000 15.278763 6.015298 10.312684 13.213727 4.188632 11.066954 11.241719 12.442204 12.577677 8.921835 8.141620 8.401275 14.592247 6.049765 6.743392 7.057993 3.877440 2.439654 4.602950 2.797465 4.744851 1.416285 2.466838 0.000000 16.070031 5.948959 11.043492 13.947701 3.775168 11.925363 11.839979 13.259062 13.225758 9.647667 9.030671 8.943997 15.326921 6.754297 7.652225 7.554388 4.281326 2.830074 5.315943 2.414419 4.715926 2.462451 1.417728 1.417413 0.000000 4.904218 7.904660 2.118098 3.416937 9.571986 1.104375 3.390392 2.148757 3.837376 2.652398 2.630821 4.009362 4.577952 4.982685 3.937525 4.969921 7.565045 8.790366 6.291591 9.906046 8.205856 9.190415 11.217306 10.586972 11.510736 0.000000 4.471024 8.414419 2.151026 2.799250 10.165106 1.110980 3.084771 2.183617 2.976370 3.038015 3.215211 4.384771 3.918003 5.590278 4.579053 5.467398 8.197902 9.452635 6.937614 10.546422 8.782246 9.880555 11.872805 11.282818 12.193795 1.786517 0.000000 5.717515 6.248242 2.117977 3.417718 8.446575 3.380908 1.105050 3.863911 2.156434 2.655841 4.005838 2.641018 4.591761 4.971452 4.947630 3.939047 7.150560 8.605749 6.346107 9.275796 7.074500 9.516174 10.673106 10.885767 11.402306 4.213448 3.753335 0.000000 4.816048 6.842875 2.150902 2.774343 9.068808 3.104738 1.110947 3.027157 2.183915 3.005034 4.360624 3.151058 3.875295 5.524878 5.412390 4.508426 7.761902 9.223951 6.928531 9.905402 7.689638 10.121775 11.307951 11.501513 12.033922 3.792255 3.894075 1.789014 0.000000 2.515877 9.934012 3.447471 2.105966 11.812449 2.188108 3.866701 1.104192 3.373639 4.632250 5.025008 5.837873 2.600086 7.335440 6.392676 7.052885 9.932623 11.221123 8.709864 12.271851 10.415337 11.684877 13.614946 13.087536 13.977876 2.517936 2.487680 4.902228 4.121107 0.000000 3.184586 8.775968 2.787670 2.130794 10.746902 2.180801 3.016854 1.108050 3.094987 3.896849 4.599783 4.829739 2.965306 6.559359 5.878528 6.066597 9.046885 10.391333 7.946331 11.323044 9.359569 11.000330 12.684470 12.397857 13.167635 2.446320 3.097454 4.116813 2.842285 1.780615 0.000000 3.900661 8.679582 3.430817 2.119315 10.916508 3.847308 2.173137 3.407798 1.104993 4.614825 5.828808 4.995298 2.650741 7.306357 7.026896 6.361325 9.604533 11.057256 8.726458 11.756402 9.545239 11.915085 13.156215 13.302748 13.867405 4.893394 4.071408 2.491358 2.484742 4.206994 3.810877 0.000000 4.177619 8.494108 2.748477 2.139429 10.559017 2.927081 2.170284 3.046262 1.109339 3.891259 4.822397 4.614951 3.037421 6.576556 6.064225 5.907111 8.997559 10.385285 7.980585 11.230829 9.175187 11.092653 12.608116 12.487182 13.177477 4.025224 2.720102 2.450619 3.091572 3.715587 3.852032 1.788334 0.000000 6.839624 6.786334 2.728709 5.055249 8.144833 2.611618 4.186874 4.090805 4.948217 2.201712 1.093824 3.454068 6.332396 3.459186 2.152484 3.923773 5.972584 7.084695 4.615911 8.300041 6.841999 7.360792 9.559086 8.748513 9.741300 2.125083 2.677441 4.546983 4.804589 4.515388 4.446632 6.001275 4.814125 0.000000 7.237047 4.300793 2.719687 5.004925 6.528562 4.179554 2.580124 4.930642 4.076351 2.198317 3.451893 1.094261 6.271760 3.443922 3.898483 2.144514 5.346575 6.823731 4.709906 7.405918 5.152911 7.843769 8.808959 9.182364 9.603774 4.548132 4.804165 2.139530 2.592693 5.994193 4.828321 4.469252 4.457386 4.376780 0.000000 2.092007 10.811679 4.836149 2.080726 13.009927 4.526204 4.003200 3.441900 2.609968 6.210731 7.196738 6.908729 1.115085 9.079374 8.538681 8.303111 11.534636 12.963520 10.528813 13.770586 11.614150 13.706147 15.170704 15.116371 15.791302 5.469152 4.618442 4.659218 4.161707 3.672891 3.916164 2.322274 3.049341 7.058858 6.522506 0.000000 9.222755 5.589326 4.617809 7.327254 6.338932 4.959313 5.923980 6.408965 6.992599 3.445487 2.152924 3.902616 8.660033 2.186407 1.097833 3.439089 4.024154 4.873177 2.649971 6.204253 5.228056 4.962092 7.354296 6.327184 7.387426 4.418661 5.084030 5.963410 6.413408 6.908793 6.572942 7.945528 6.856226 2.454347 4.996315 9.323662 0.000000 9.539799 1.977676 4.632139 7.310541 4.075852 5.949747 4.946227 6.994747 6.420797 3.464880 3.926123 2.167897 8.633396 2.180905 3.434920 1.095522 3.029273 4.486623 2.817707 4.950883 2.688601 5.647047 6.350862 6.906455 7.200763 5.989279 6.464570 4.433532 5.014596 7.970217 6.866037 6.880271 6.615637 5.019251 2.465990 8.940617 4.347240 0.000000 11.101252 4.306231 6.186100 9.063968 4.371453 6.867496 7.250209 8.266836 8.520336 4.820247 3.938788 4.595959 10.436659 2.130399 2.539907 3.479289 2.084322 2.646344 1.102783 4.019879 3.533881 2.798515 5.117890 4.204725 5.170861 6.413842 7.091387 7.043941 7.603370 8.903038 8.299165 9.336368 8.438455 4.574366 5.566715 11.005967 2.243055 3.881519 0.000000 14.095606 2.644433 9.175436 11.878436 1.018983 10.421611 9.487077 11.522435 10.941151 7.918293 7.962416 6.727407 13.191156 5.517249 6.903738 5.446293 3.303400 3.282386 4.633817 2.172261 2.132809 4.553400 2.917470 4.947768 4.292774 10.304932 10.871567 8.866289 9.479434 12.463376 11.322888 11.305165 11.071847 8.974533 6.944948 13.452915 7.280130 4.570314 5.370837 0.000000 13.335463 5.503624 8.470258 11.336149 4.483474 9.087136 9.536037 10.494042 10.800837 7.109836 6.166895 6.831391 12.704058 4.370604 4.777233 5.611571 2.981846 2.187054 3.042759 3.452396 4.355416 1.096160 3.965048 2.178781 3.451359 8.560212 9.258001 9.291263 9.871816 11.071568 10.510422 11.612704 10.679294 6.672514 7.747565 13.286046 4.223617 5.764059 2.290462 5.464085 0.000000 16.312734 5.230438 11.281875 14.121997 2.881977 12.363436 11.832832 13.596223 13.270818 9.925536 9.613403 8.951096 15.478542 7.156820 8.333280 7.567255 4.540126 3.481844 5.869685 2.187958 4.234100 3.964340 1.095334 3.461198 2.190773 12.082706 12.723369 11.278893 11.914572 14.435722 13.435227 13.760643 13.306438 10.485285 9.386631 15.833216 8.348076 6.922667 6.128141 2.863520 5.060362 0.000000 15.831346 7.053707 10.943093 13.822495 5.282627 11.588728 11.956436 12.987096 13.249177 9.569148 8.667218 9.174150 15.193828 6.755739 7.274417 7.873216 4.803983 3.432186 5.341860 3.892641 5.787137 2.178010 3.452926 1.095243 2.177571 11.049382 11.753949 11.649097 12.254445 13.564160 12.971330 14.024642 13.120745 9.166751 10.014744 15.758990 6.713671 7.820311 4.758992 6.038893 2.502918 4.358514 0.000000 17.157681 6.953645 12.135963 15.040817 4.700785 13.004392 12.934954 14.342166 14.319120 10.739831 10.102109 10.038405 16.420238 7.845597 8.717639 8.647660 5.375106 3.925651 6.404046 3.410552 5.745237 3.450291 2.176042 2.178734 1.095651 12.573705 13.262038 12.490287 13.125261 15.049716 14.246730 14.958283 14.261958 10.789420 10.689152 16.886107 8.409855 8.275256 6.215193 5.078439 4.348183 2.516187 2.500574 0.000000 C20H19N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:24,25,22,23,15,16,11,12,8,9,6,7,19,13,14,10,18,17,20,21,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:44O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s10;s1s4;;s11s14;s12s14;;s17;s14s17;s5s18;s2s5s17;s18;s20;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s15;s16;s19;s5;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9373296 0.0628957 0.0594960 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= 17766 NPrTT= 91533 LenC2= 13327 LenP2D= 41647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.42D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 266 266 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1086.42771158886 -1086.21101895804 0.216692630818 -1086.70301244828 -0.491993490238 -1086.75909368942 -0.056081241144 -1086.81476396938 -0.055670279959 -1086.83215753989 -0.017393570511 -1086.83359530322 -0.001437763327 -1086.83370435842 -0.000109055196 -1086.83376548078 -0.000061122363 -1086.83381715161 -0.000051670835 -1086.83381653457 0.000000617041 -1086.83381775064 -0.000001216068 -1086.83381788737 -0.000000136728 -1086.83381798328 -0.000000095910 -1086.83381799288 -0.000000009603 -1086.83381799341 -0.000000000528 -1086.83381799350 -0.000000000087 -1086.83381799349 0.000000000004 -1086.83381799 18 1.081478633047e+03 -6.360048777480e+03 2.276813660949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048397. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.65D+03 4.35D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 5.07D+02 3.37D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.12D+00 9.78D-02. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.34D-03 2.14D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.43D-07 3.98D-05. 18 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.58D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.28D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 620.565 0.962 230.230 1.660 -1.581 116.892 1157.062 -42.021 509.611 2.883 -11.376 191.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4472.600S 2017-04-14T06:03:15.000+02:00 -18.74344 -18.73526 -14.04949 -14.04533 -14.03315 -9.99963 -9.99961 -9.96844 -9.96369 -9.96359 -9.96163 -9.95629 -9.94631 -9.92391 -9.91801 -9.91561 -9.91534 -9.91149 -9.91124 -9.90789 -9.90702 -9.90694 -9.90606 -9.90090 -9.89960 -0.95422 -0.94519 -0.90303 -0.87368 -0.86571 -0.78200 -0.76700 -0.73783 -0.73698 -0.71121 -0.68300 -0.67746 -0.66864 -0.64489 -0.63627 -0.61480 -0.58271 -0.55942 -0.55529 -0.54758 -0.52940 -0.51459 -0.50010 -0.49448 -0.48612 -0.48060 -0.47446 -0.44587 -0.44419 -0.43079 -0.41286 -0.41072 -0.40469 -0.40437 -0.40002 -0.39059 -0.39026 -0.38870 -0.38153 -0.37675 -0.37259 -0.36397 -0.35873 -0.35411 -0.34764 -0.34003 -0.33857 -0.33175 -0.32962 -0.32114 -0.32051 -0.30294 -0.29458 -0.29299 -0.26662 -0.25442 -0.23257 -0.22065 -0.21531 -0.21196 -0.20375 -0.19078 -0.17104 -0.09743 -0.04186 -0.03726 -0.03577 -0.01524 -0.00730 0.04293 0.06222 0.06299 0.06947 0.07391 0.07824 0.08388 0.09063 0.09498 0.09726 0.09987 0.10148 0.11031 0.11986 0.12605 0.12858 0.12897 0.13347 0.13710 0.14695 0.14802 0.15428 0.15524 0.15982 0.16231 0.17991 0.18533 0.18684 0.19086 0.19852 0.19899 0.20630 0.21118 0.22129 0.22742 0.23339 0.23699 0.23964 0.24292 0.24510 0.25083 0.25727 0.26063 0.27812 0.28096 0.28474 0.28875 0.29464 0.29691 0.30060 0.30607 0.31320 0.31665 0.31977 0.32121 0.33227 0.33703 0.33707 0.34125 0.35280 0.35498 0.35857 0.36236 0.36535 0.36741 0.37353 0.38282 0.38631 0.38886 0.38919 0.39531 0.39747 0.40359 0.40516 0.40737 0.41874 0.42197 0.42989 0.43347 0.43416 0.44054 0.44211 0.44957 0.46457 0.47509 0.48296 0.48746 0.49672 0.50158 0.50513 0.50986 0.52838 0.53870 0.54924 0.55464 0.55876 0.57047 0.58519 0.59601 0.60929 0.61288 0.61953 0.62960 0.63430 0.64368 0.65227 0.66775 0.68123 0.69655 0.70510 0.71858 0.73967 0.74841 0.76023 0.77393 0.77975 0.79533 0.80648 0.81378 0.82266 0.84256 0.84520 0.85990 0.86910 0.88976 0.90031 0.91720 0.92489 0.93264 0.93402 0.95432 0.96002 0.96826 0.97300 0.97678 0.99976 1.01856 1.03233 1.03823 1.04494 1.05922 1.07378 1.08700 1.09524 1.10217 1.11298 1.12573 1.12841 1.14346 1.15129 1.15858 1.16438 1.20388 1.23189 1.23405 1.24529 1.25857 1.28401 1.31292 1.35080 1.38260 1.43593 1.45916 1.47068 1.48147 1.50841 1.60857 1.63896 1.82661 22.26407 22.38869 22.42086 22.46705 22.49945 22.53995 22.55336 22.56309 22.57158 22.58105 22.58351 22.60652 22.62051 22.64471 22.67902 22.72381 22.75633 22.77572 22.79405 22.81252 31.44969 31.51337 31.54240 41.52932 41.59692 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 44 O O N N N C 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 H -0.268296 -0.289408 -0.169355 -0.069144 -0.452534 -0.393495 -0.377606 -0.383822 -0.412676 0.431024 -0.393187 -0.393205 -0.046226 0.484700 -0.450809 -0.387137 0.151249 0.182424 -0.368629 0.258084 0.053349 -0.381288 -0.364039 -0.265350 -0.212801 0.238494 0.226937 0.238666 0.231052 0.264048 0.240210 0.236638 0.230196 0.232892 0.235724 0.163551 0.223211 0.325348 0.207685 0.318699 0.224775 0.232602 0.223544 0.223901 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 N N N C C C C C C C C C C C C C C C C C C C C -0.268296 -0.289408 -0.169355 -0.069144 -0.133835 0.071936 0.092112 0.120436 0.054158 0.431024 -0.160295 -0.157480 0.117325 0.484700 -0.227597 -0.061789 0.151249 0.182424 -0.160944 0.258084 0.053349 -0.156513 -0.131436 -0.041805 0.011101 0.00000 -2.71887722e-01 -1.57573352e-01 7.53361622e-01 6.20565477e+02 9.61969272e-01 2.30230214e+02 1.65957326e+00 -1.58119164e+00 1.16891516e+02 -1.7602 -0.0007 0.0008 0.0010 0.7839 7.1837 14.9865 25.8056 39.4191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5606 25.7843 39.3022 56.6246 61.4917 89.4779 109.8319 128.1074 134.9622 141.3584 172.0679 201.3893 229.5930 245.0021 255.4561 286.0468 302.6383 308.6381 348.1987 359.6805 366.2101 396.1130 430.2572 441.3181 448.3757 476.1252 487.5270 492.3635 532.9341 540.6110 566.0095 578.5497 591.5895 623.9386 633.1787 641.4032 668.9064 698.0050 728.9255 745.4762 753.2577 758.9024 777.0310 789.6569 809.7371 830.8896 838.2173 857.1012 859.7146 874.2303 922.2363 927.6373 929.7151 952.8660 958.7520 962.0725 969.8286 971.5942 996.8109 1003.6980 1021.6500 1026.9100 1054.1975 1077.2638 1080.6711 1098.9521 1135.3593 1164.5746 1169.9583 1176.0990 1182.7158 1191.4645 1203.2986 1227.1089 1235.1621 1237.2882 1248.4862 1270.6487 1272.7575 1296.6727 1334.3600 1339.5347 1342.1733 1345.4029 1350.2736 1363.2690 1365.2924 1383.4621 1385.8380 1387.4351 1404.6124 1417.0123 1455.7927 1467.0805 1470.7470 1473.6223 1478.0223 1487.5692 1488.9993 1521.9762 1536.7071 1581.8583 1599.9476 1623.9827 1626.4853 1634.6035 1637.7055 2922.1649 2943.9941 2949.7039 2970.2043 2985.4105 3040.4067 3046.1220 3051.4441 3061.0100 3064.2592 3113.8468 3118.3148 3125.0845 3133.3738 3147.3483 3153.4781 3160.9024 3165.2820 3594.7731 7.2893 6.2104 3.4750 5.7256 5.0054 3.7819 4.5152 5.9352 6.6433 7.4824 3.3589 4.2325 5.7852 3.5498 2.6844 3.9219 2.5437 6.1929 3.0198 4.3990 3.9601 3.1123 3.8345 3.2701 3.5204 4.5060 7.3118 3.4016 3.0289 3.5298 2.3527 3.5265 1.4203 5.5125 6.8355 3.0088 6.1255 4.3712 3.2691 1.9285 2.8597 5.6569 3.7279 3.0449 1.6049 3.9723 1.6279 1.4614 1.5365 4.7926 3.7611 1.3856 1.4347 5.3421 1.6060 1.5165 1.3245 1.9449 2.5950 2.3822 2.0189 1.2986 1.9718 2.0740 2.0662 2.0609 1.9133 2.2238 1.3062 3.0295 1.5415 1.8364 1.3724 1.2673 1.3187 1.5585 1.8750 1.8872 1.4573 2.3878 1.9746 1.6103 1.4549 1.4543 1.6755 1.5883 1.5209 2.0051 2.0178 2.1071 2.0629 3.1336 3.5594 3.0650 2.8049 1.1498 1.1048 1.0961 1.0960 2.8521 6.0625 6.5608 6.8894 6.4966 7.7060 6.0231 7.1762 1.0857 1.0684 1.0691 1.0646 1.0653 1.0949 1.0937 1.0977 1.0858 1.0980 1.0890 1.0946 1.0856 1.0889 1.0945 1.0922 1.0934 1.1002 1.0798 0.0009 0.0024 0.0032 0.0108 0.0112 0.0178 0.0321 0.0574 0.0713 0.0881 0.0586 0.1011 0.1797 0.1255 0.1032 0.1891 0.1373 0.3476 0.2157 0.3353 0.3129 0.2877 0.4182 0.3752 0.4170 0.6018 1.0239 0.4859 0.5069 0.6078 0.4441 0.6955 0.2929 1.2644 1.6146 0.7293 1.6148 1.2548 1.0234 0.6314 0.9560 1.9196 1.3262 1.1187 0.6200 1.6158 0.6739 0.6325 0.6691 2.1581 1.8847 0.7025 0.7307 2.8578 0.8698 0.8270 0.7340 1.0817 1.5192 1.4139 1.2416 0.8068 1.2911 1.4181 1.4217 1.4664 1.4531 1.7770 1.0534 2.4689 1.2705 1.5360 1.1708 1.1243 1.1853 1.4057 1.7219 1.7952 1.3908 2.3654 2.0714 1.7025 1.5442 1.5509 1.7999 1.7392 1.6704 2.2611 2.2833 2.3897 2.3979 3.7071 4.4445 3.8867 3.5747 1.4711 1.4219 1.4290 1.4317 3.8925 8.4350 9.6726 10.3907 10.0948 12.0109 9.4819 11.3401 5.4620 5.4557 5.4808 5.5334 5.5941 5.9631 5.9792 6.0223 5.9939 6.0746 6.2214 6.2709 6.2463 6.2988 6.3879 6.3991 6.4368 6.4948 8.2213 1.8001 3.9033 0.1440 2.1668 2.1233 1.5813 0.1092 1.9768 0.4770 2.7365 3.2224 4.0300 6.0218 3.5326 10.8413 3.7323 4.0412 6.0023 6.2917 7.1985 1.8548 3.0144 2.7532 1.1918 2.9885 5.3509 2.8570 2.4997 21.7327 16.7582 13.6318 52.8605 96.5042 2.4346 3.5308 3.1492 11.1582 8.8769 5.6391 26.3940 41.8836 10.1477 37.5594 21.0675 20.5938 11.3054 32.1688 0.4978 5.4599 0.6771 38.1438 13.8219 0.4699 25.3309 2.8080 7.9551 0.0744 5.3044 46.4797 70.4345 5.5672 6.9341 3.6385 0.9899 0.2155 45.9051 107.5475 438.9682 182.6547 42.6094 30.7866 0.9357 72.8002 64.4233 67.9630 8.2079 14.9832 6.1359 37.3292 4.9025 73.9136 11.3666 12.2756 15.2834 33.9344 6.0890 9.1072 590.9547 18.5457 16.3625 49.8615 18.1036 27.1734 50.6902 30.7476 122.9236 82.9365 43.6817 9.5516 357.9992 12.1425 627.7432 24.3155 640.3882 2.9146 487.7343 108.6072 89.4693 66.7308 81.8603 55.2198 26.7358 23.0202 23.7273 27.9928 14.8660 14.2935 12.8422 27.2975 5.6649 2.8552 29.2033 27.6419 39.7985 42.6122 53.2831 8 8 7 7 7 6 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 1 0.08 -0.16 0.37 -0.04 0.01 -0.02 0.00 0.05 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