Gaussian 09 GINC-KIMIK2065 CBGUSER 000028761 EM64L-G09RevD.01 3-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 334.2209999999998 0 1 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20591.inp" -scrdir="/scratch/" chk=000028761.chk nprocshared=4 mem=3GB #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 000028761 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 24 24 24 25 25 25 26 26 26 12 18 24 19 25 21 26 8 9 12 10 11 13 13 22 10 27 28 11 29 30 31 32 33 34 14 15 16 17 20 35 19 36 18 37 21 21 23 38 23 39 40 41 42 43 44 45 46 47 48 49 1.2301 1.3623 1.4261 1.3625 1.4262 1.3633 1.4258 1.4593 1.4648 1.3949 1.4726 1.4701 1.3998 1.3742 1.3518 1.5276 1.0945 1.0967 1.5275 1.0969 1.0919 1.097 1.0973 1.0973 1.0956 1.4685 1.4071 1.3919 1.3921 1.3905 1.0865 1.3948 1.0874 1.3949 1.0873 1.395 1.395 1.3905 1.0858 1.3856 1.0849 1.0839 1.0946 1.0947 1.0934 1.0933 1.0947 1.0946 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 18 19 21 8 8 9 10 10 11 13 5 5 5 10 10 27 5 5 5 11 11 29 6 6 6 8 8 31 6 6 6 9 9 33 1 1 5 6 6 7 12 12 16 13 13 20 14 14 19 14 14 18 2 2 17 3 3 16 15 15 23 4 4 18 7 7 23 20 20 22 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 12 12 11 13 13 22 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 5 14 14 7 15 15 16 17 17 20 35 35 19 36 36 18 37 37 17 21 21 16 21 21 23 38 38 18 19 19 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.026 117.0221 116.9862 113.832 120.0845 126.0563 116.1415 117.6232 119.5197 118.0454 110.4917 111.033 107.2619 109.9473 110.4563 107.5777 110.4429 107.0566 112.062 110.3402 109.5668 107.2962 110.4993 110.8189 109.144 108.3957 109.996 107.9468 110.3046 108.8392 111.8 109.9884 108.4795 107.3798 125.6323 116.2845 118.0809 120.4049 118.8701 120.7249 119.7972 119.794 120.4087 119.5493 121.1353 119.3103 119.7946 120.3433 119.8621 119.8005 120.3396 119.8598 119.4479 120.5564 119.9956 119.4506 120.538 120.0114 119.7402 120.1431 120.1164 120.0152 119.9957 119.9891 124.0338 115.1715 120.7947 117.9063 121.0058 121.0879 110.6233 110.5001 108.2671 110.083 108.6451 108.6589 108.2628 110.4962 110.6151 108.6682 108.6581 110.0778 110.6221 108.2415 110.6156 108.6138 110.0578 108.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 25 25 19 19 19 26 26 21 21 21 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 22 22 13 13 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 6 6 7 7 12 12 17 17 12 12 16 16 13 13 35 35 14 14 36 36 14 14 37 37 2 2 17 17 3 3 16 16 15 15 38 38 7 7 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 18 18 24 24 24 19 19 25 25 25 21 21 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 17 21 41 42 43 16 21 44 45 46 18 19 47 48 49 10 27 28 10 27 28 11 29 30 11 29 30 1 14 1 14 8 31 32 8 31 32 9 33 34 9 33 34 7 15 7 15 6 15 23 39 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 16 17 16 17 20 35 20 35 19 36 19 36 18 37 18 37 23 38 23 38 3 21 3 21 2 21 2 21 4 19 4 19 4 18 4 18 22 40 22 40 20 40 20 40 89.913 -90.0012 60.7245 -61.4436 179.6681 -89.9987 90.0035 -179.76 61.3453 -60.8081 -90.0552 90.0011 -61.1274 179.9836 61.0867 -57.0162 -179.2858 63.4365 124.7683 2.4986 -114.779 57.2746 -62.8835 179.7355 -124.6354 115.2066 -2.1745 -0.0043 -179.4248 -177.9852 2.5943 -50.9914 -171.164 70.0883 157.8081 37.6354 -81.1123 51.1715 -69.5824 171.9678 -158.2025 81.0436 -37.4062 29.9926 -150.005 -120.2069 59.7955 179.9974 -0.005 -0.0033 179.9788 51.4089 173.0244 -69.1632 174.3133 -64.0713 53.7412 -67.1139 54.5015 172.3139 -51.7884 68.2755 -174.5506 66.3777 -173.5585 -56.3846 -175.6998 -55.6359 61.538 -89.4812 90.5371 89.9935 -89.9882 -179.9953 0.8321 0.007 -179.1655 -179.9738 -0.0004 0.0077 179.9812 179.9732 -0.0156 -0.0084 -179.9971 -0.0009 -179.8093 179.1869 -0.6215 179.9941 -0.0081 0.0205 -179.9817 -179.9053 0.0094 0.0835 179.9983 -0.0398 179.9039 -179.9536 -0.0099 -0.0493 -179.993 179.9529 0.0092 -0.0068 -179.9537 179.8016 -0.1452 0.0092 179.9561 -179.9719 -0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16466 LenP2D= 50377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00159 0.00388 0.00528 0.00595 0.00673 0.00771 0.01011 0.01300 0.01365 0.01514 0.01810 0.01893 0.02051 0.02085 0.02126 0.02167 0.02182 0.02186 0.02199 0.02214 0.02228 0.02250 0.02271 0.02290 0.02331 0.02465 0.02701 0.02810 0.02928 0.03485 0.03719 0.04270 0.04582 0.04778 0.04849 0.05441 0.05678 0.06144 0.06285 0.08310 0.08705 0.09111 0.09173 0.09263 0.09358 0.10155 0.10215 0.10296 0.10325 0.10792 0.10804 0.10833 0.12618 0.14569 0.14762 0.15744 0.15884 0.15942 0.15988 0.15995 0.16004 0.16016 0.16039 0.16086 0.16092 0.16127 0.16180 0.16292 0.16580 0.17207 0.20060 0.21552 0.22171 0.22558 0.22897 0.23207 0.23677 0.24416 0.24493 0.24842 0.25203 0.25321 0.25660 0.26827 0.27309 0.28264 0.28961 0.31070 0.32761 0.33076 0.33794 0.33860 0.33960 0.34009 0.34068 0.34101 0.34223 0.34259 0.34285 0.34290 0.34297 0.34364 0.34418 0.34432 0.34453 0.34552 0.34772 0.35038 0.35095 0.35147 0.35312 0.35385 0.35431 0.35557 0.35810 0.36280 0.37103 0.38225 0.39654 0.41817 0.41995 0.42511 0.43264 0.44031 0.44405 0.45275 0.45755 0.46650 0.47533 0.47695 0.48869 0.49063 0.50778 0.52681 0.52891 0.53110 0.53843 0.64366 0.71890 1.09700 RFO step: Lambda=-1.83636441D-08. 1 2 0.00073249 0.00000029 0.00000018 0.00000015 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 R48 R49 R50 R51 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 A82 A83 A84 A85 A86 A87 A88 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 2.40838 2.65628 2.79653 2.67022 2.79947 2.67412 2.81000 2.80186 2.78852 2.64052 2.79613 2.77424 2.64098 2.60140 2.56872 2.91203 2.08180 2.09299 2.93620 2.09506 2.07896 2.07957 2.09892 2.10224 2.08053 2.85347 2.71057 2.67429 2.67539 2.65660 2.06528 2.65906 2.06599 2.67194 2.06802 2.69081 2.69540 2.67831 2.07087 2.66653 2.07279 2.06595 2.08202 2.09272 2.07971 2.07964 2.09119 2.08718 2.08684 2.07990 2.08846 2.05334 2.01279 1.98168 1.98116 2.07633 2.20161 1.98917 2.11475 2.16926 2.07508 1.93697 1.87851 1.89469 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0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00009 0.00055 0.00060 0.00057 -0.00019 -0.00016 -0.00043 -0.00043 -0.00039 0.00000 -0.00001 -0.00019 -0.00018 -0.00020 -0.00001 -0.00002 -0.00004 0.00015 0.00014 0.00011 -0.00004 -0.00007 -0.00009 -0.00020 -0.00024 -0.00026 0.00003 0.00004 0.00020 0.00021 -0.00006 -0.00003 -0.00005 -0.00100 -0.00097 -0.00100 0.00004 0.00005 0.00011 0.00102 0.00103 0.00110 0.00043 0.00033 -0.00061 -0.00070 -0.00014 -0.00005 0.00011 -0.00007 0.00005 0.00007 0.00006 0.00002 0.00005 0.00004 0.00009 0.00011 0.00010 0.00000 -0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00023 -0.00022 -0.00024 -0.00023 0.00009 0.00012 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00007 -0.00003 -0.00005 0.00000 0.00006 -0.00003 0.00003 0.00007 0.00004 0.00007 0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00010 0.00011 0.00005 0.00007 -0.00010 -0.00011 -0.00007 -0.00008 0.00005 0.00005 0.00000 0.00000 -0.00012 -0.00011 0.00008 0.00008 2.40835 2.65632 2.79653 2.67026 2.79944 2.67415 2.80998 2.80193 2.78852 2.64055 2.79611 2.77423 2.64095 2.60138 2.56872 2.91204 2.08179 2.09298 2.93624 2.09505 2.07897 2.07958 2.09891 2.10222 2.08053 2.85344 2.71057 2.67424 2.67544 2.65658 2.06528 2.65910 2.06599 2.67187 2.06801 2.69083 2.69533 2.67831 2.07087 2.66653 2.07279 2.06595 2.08201 2.09271 2.07971 2.07964 2.09119 2.08717 2.08684 2.07990 2.08846 2.05332 2.01280 1.98160 1.98116 2.07635 2.20162 1.98914 2.11486 2.16931 2.07506 1.93696 1.87848 1.89467 1.92502 1.91389 1.91424 1.93525 1.91006 1.91850 1.89847 1.90304 1.89802 1.93014 1.87818 1.91375 1.93879 1.90243 1.90019 1.93540 1.92554 1.93357 1.89974 1.88364 1.88453 2.11775 2.09247 2.07241 2.02473 2.14882 2.10962 2.05525 2.13634 2.08774 2.07480 2.12608 2.08218 2.09588 2.10265 2.08434 2.10618 2.12288 2.05252 2.03325 2.15494 2.09111 2.06128 2.11295 2.10568 2.09867 2.08372 2.10075 2.09169 2.11327 2.07811 2.16327 2.01182 2.10809 2.04475 2.12758 2.11080 1.93738 1.92104 1.82981 1.92076 1.93644 1.91666 1.83701 1.91968 1.93798 1.91666 1.93036 1.92063 1.92597 1.84027 1.91801 1.93048 1.92427 1.92330 2.31981 -0.91687 1.04758 -1.08330 3.13960 -2.12035 1.10767 -3.10910 1.11047 -1.01973 -1.92702 1.19841 -1.02937 -3.11445 1.09632 -0.95168 -3.05958 1.15286 1.97039 -0.13750 -2.20824 0.93998 -1.15433 3.04547 -1.96345 2.22543 0.14204 -0.09344 3.01223 2.79829 -0.37922 -0.95458 -3.07509 1.14380 2.33137 0.21086 -1.85344 0.94658 -1.15953 3.03777 -2.34455 1.83253 -0.25336 -0.16418 2.98318 3.13719 0.00137 -3.12005 0.01591 0.00048 -3.14039 0.92611 3.01043 -1.17903 3.00629 -1.19258 0.90115 -1.16702 0.91729 3.01102 -0.91406 1.20726 -3.03483 1.18715 -2.97472 -0.93363 -3.02868 -0.90736 1.13373 -0.70469 2.34217 2.47229 -0.76404 3.11535 -0.04315 -0.02021 3.10448 3.05180 -0.06277 0.00221 -3.11237 -3.02185 0.05743 0.02330 3.10258 0.00815 3.14017 -3.11697 0.01505 -3.10227 -0.04672 0.01259 3.06813 3.04588 -0.00431 -0.03585 -3.08604 0.04287 -3.08288 3.08638 -0.03937 -0.00744 3.11811 -3.06042 0.06514 0.00717 3.13879 -3.12475 0.00686 -0.01205 3.13942 3.12879 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.003089 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.249278e-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 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 24 24 24 25 25 25 26 26 26 12 18 24 19 25 21 26 8 9 12 10 11 13 13 22 10 27 28 11 29 30 31 32 33 34 14 15 16 17 20 35 19 36 18 37 21 21 23 38 23 39 40 41 42 43 44 45 46 47 48 49 1.2745 1.4056 1.4799 1.413 1.4814 1.4151 1.487 1.4827 1.4756 1.3973 1.4796 1.4681 1.3975 1.3766 1.3593 1.541 1.1016 1.1076 1.5538 1.1087 1.1001 1.1005 1.1107 1.1125 1.101 1.51 1.4344 1.4152 1.4158 1.4058 1.0929 1.4071 1.0933 1.4139 1.0943 1.4239 1.4263 1.4173 1.0959 1.4111 1.0969 1.0933 1.1018 1.1074 1.1005 1.1005 1.1066 1.1045 1.1043 1.1006 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 18 19 21 8 8 9 10 10 11 13 5 5 5 10 10 27 5 5 5 11 11 29 6 6 6 8 8 31 6 6 6 9 9 33 1 1 5 6 6 7 12 12 16 13 13 20 14 14 19 14 14 18 2 2 17 3 3 16 15 15 23 4 4 18 7 7 23 20 20 22 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 12 12 11 13 13 22 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 5 14 14 7 15 15 16 17 17 20 35 35 19 36 36 18 37 37 17 21 21 16 21 21 23 38 38 18 19 19 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.648 115.3243 113.5417 113.512 118.9648 126.143 113.971 121.166 124.2896 118.8936 110.9802 107.6308 108.558 110.2937 109.6584 109.6752 110.883 109.4371 109.9219 108.7727 109.0378 108.7483 110.5895 107.6093 109.6509 111.0875 109.0002 108.8722 110.8889 110.328 110.7846 108.8467 107.9225 107.9776 121.3355 119.8901 118.7424 116.0082 123.12 120.8709 117.752 122.4092 119.6177 118.8777 121.8167 119.2986 120.0866 120.4689 119.4266 120.6765 121.6361 117.5955 116.4941 123.4716 119.8116 118.1038 121.0621 120.6462 120.2453 119.3883 120.3641 119.8444 121.0831 119.0661 123.9459 115.2693 120.7849 117.1555 121.9013 120.9407 111.0042 110.0656 104.8413 110.0538 110.9484 109.816 105.2536 109.9878 111.0372 109.8171 110.5997 110.0475 110.3496 105.4383 109.8916 110.6097 110.2543 110.1977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 18 18 18 25 25 19 19 19 26 26 21 21 21 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 22 22 13 13 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 5 5 6 6 7 7 12 12 17 17 12 12 16 16 13 13 35 35 14 14 36 36 14 14 37 37 2 2 17 17 3 3 16 16 15 15 38 38 7 7 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 18 18 24 24 24 19 19 25 25 25 21 21 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 17 21 41 42 43 16 21 44 45 46 18 19 47 48 49 10 27 28 10 27 28 11 29 30 11 29 30 1 14 1 14 8 31 32 8 31 32 9 33 34 9 33 34 7 15 7 15 6 15 23 39 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 16 17 16 17 20 35 20 35 19 36 19 36 18 37 18 37 23 38 23 38 3 21 3 21 2 21 2 21 4 19 4 19 4 18 4 18 22 40 22 40 20 40 20 132.9179 -52.5273 59.99 -62.1026 179.8532 -121.4762 63.4739 -178.1137 63.6499 -58.4037 -110.4099 68.6645 -58.9679 -178.4343 62.8256 -54.5269 -175.2999 66.0568 112.8869 -7.8861 -126.5294 53.8588 -66.1341 174.4974 -112.4855 127.5217 8.1531 -5.3555 172.5858 160.3186 -21.74 -54.6897 -176.1881 65.5381 133.6351 12.1367 -106.1371 54.2324 -66.4389 174.0448 -134.3915 104.9371 -14.5791 -9.4315 170.9045 179.7827 0.1187 -178.7577 0.9144 0.0209 -179.9272 53.0595 172.4807 -67.557 172.2463 -68.3325 51.6298 -66.8707 52.5505 172.5128 -52.3715 69.1734 -173.88 68.0169 -170.4383 -53.4916 -173.5327 -51.9878 64.9589 -40.3624 134.2088 141.6657 -43.763 178.4908 -2.4797 -1.1573 177.8721 174.8541 -3.5978 0.1256 -178.3263 -173.1366 3.2946 1.3368 177.768 0.4669 179.9151 -178.5874 0.8608 -177.7508 -2.6794 0.7173 175.7886 174.5194 -0.2463 -2.0523 -176.818 2.4506 -176.6426 176.8335 -2.2597 -0.4206 178.6609 -175.3449 3.7366 0.4075 179.8362 -179.0352 0.3935 -0.6837 179.8818 179.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.454742 0.000000 5.445353 4.788879 0.000000 6.259063 2.769533 2.768886 0.000000 2.336291 5.573998 5.574377 6.391674 0.000000 4.892460 7.918842 7.153460 8.383674 2.818258 0.000000 6.715644 10.215809 8.717565 10.370250 5.014504 2.407318 0.000000 2.855190 6.900914 6.892466 7.836050 1.459304 2.465269 4.352285 0.000000 3.689339 5.474094 5.521645 6.183294 1.464783 2.460314 4.817993 2.450010 0.000000 4.006581 8.003006 7.257579 8.577682 2.454349 1.472592 2.854175 1.527579 2.905561 0.000000 4.647475 6.784803 5.938986 7.065064 2.458040 1.470117 3.538034 2.908995 1.527535 2.497482 0.000000 1.230128 4.856249 4.856137 5.615948 1.394897 4.121847 6.166555 2.473071 2.548828 3.567628 3.619905 0.000000 6.227735 9.196160 8.158281 9.522590 4.216131 1.399823 1.374227 3.732202 3.743318 2.457551 2.479658 5.498739 0.000000 2.295532 3.651259 3.651049 4.147479 2.455716 4.983939 7.079446 3.805783 2.950912 4.748801 4.079606 1.468468 6.321107 0.000000 7.280262 9.581262 8.835534 9.974371 5.086492 2.416917 2.417508 4.742423 4.281114 3.692438 3.070642 6.427684 1.407105 7.102346 0.000000 3.157149 4.152228 2.381327 3.660785 3.302605 5.345660 7.183793 4.620325 3.582073 5.221019 4.306353 2.474893 6.552784 1.391874 7.363714 0.000000 3.165077 2.381250 4.152077 3.660868 3.302719 5.865437 8.119552 4.627049 3.545790 5.744835 4.897037 2.475083 7.213556 1.392143 7.820801 2.415980 0.000000 4.417189 1.362338 3.664212 2.388958 4.550962 6.912396 9.128764 5.939818 4.538148 6.946709 5.767508 3.754851 8.196881 2.411247 8.703697 2.789935 1.394929 0.000000 4.411331 3.664216 1.362494 2.388771 4.550708 6.477032 8.307316 5.934425 4.566402 6.520008 5.275052 3.754531 7.621693 2.410852 8.295278 1.394825 2.789625 2.416075 0.000000 8.579879 10.919643 9.958484 11.202614 6.438458 3.687433 2.795098 6.010259 5.657696 4.829674 4.379191 7.765588 2.417252 8.442148 1.390454 8.620753 9.189956 10.039373 9.520967 0.000000 4.922758 2.394620 2.394583 1.363288 5.060947 7.180359 9.212971 6.495169 4.973532 7.280964 5.931978 4.252660 8.379653 2.784192 8.920780 2.416222 2.416071 1.394970 1.395026 10.192580 0.000000 8.067015 11.429645 9.816124 11.511000 6.333740 3.626439 1.351846 5.662691 6.020478 4.180011 4.664610 7.506715 2.337285 8.377331 2.728790 8.425736 9.396746 10.361217 9.489268 2.378399 10.403417 0.000000 8.941519 11.798814 10.424313 11.937573 6.989658 4.173894 2.417460 6.414091 6.423622 5.040000 5.056158 8.254242 2.774220 9.027615 2.405196 9.112251 9.922558 10.819943 10.081888 1.390474 10.893471 1.385609 0.000000 6.350306 1.426106 5.510592 3.394546 5.980558 7.998630 10.321098 7.288850 5.554204 8.309967 6.807624 5.567301 9.183792 4.451331 9.358884 4.964501 3.217745 2.378103 4.466301 10.653446 3.233080 11.454568 11.657032 0.000000 6.341571 5.510561 1.426166 3.393177 5.982459 7.053332 8.456283 7.280518 5.613498 7.417989 5.750339 5.568476 7.881371 4.452172 8.405230 3.218540 4.965287 4.466780 2.378236 9.419854 3.233018 9.428023 9.908647 5.916330 0.000000 6.811079 3.392942 3.390646 1.425805 7.357994 9.530138 11.486917 8.758488 7.351094 9.573802 8.275852 6.391275 10.709864 4.960523 11.251627 4.461871 4.462330 3.226459 3.225795 12.493541 2.378142 12.662350 13.171438 4.264298 4.261109 0.000000 2.428142 7.206122 7.162346 8.163596 2.115220 3.409685 4.965067 1.094549 3.398477 2.161566 3.902285 2.558556 4.579049 4.021279 5.692381 4.847475 4.880263 6.235673 6.209885 6.895258 6.801343 6.269804 7.156682 7.766701 7.718027 8.941555 0.000000 3.531916 7.030343 7.642756 8.285157 2.069303 2.782827 4.725282 1.096661 2.699109 2.169591 3.306118 3.127807 3.942503 4.368741 4.712711 5.355825 4.914850 6.238173 6.591068 5.980403 6.968519 5.942802 6.524978 7.275201 8.003380 9.246451 1.767968 0.000000 4.243730 5.624519 6.421601 6.728693 2.071555 2.770149 5.154569 2.692885 1.096902 3.293028 2.168268 3.190272 3.944901 3.642603 4.234197 4.482784 3.906073 4.910608 5.380592 5.613757 5.564409 6.280764 6.526533 5.519098 6.506942 7.915116 3.684698 2.475707 0.000000 3.927666 4.640007 4.699605 5.175214 2.130535 3.400659 5.656607 3.403129 1.091853 3.902504 2.154681 2.698693 4.589805 2.508890 5.012832 2.986546 2.939959 3.691352 3.728407 6.350481 4.031885 6.817137 7.164684 4.679970 4.754179 6.402608 4.232825 3.689789 1.762808 0.000000 4.721999 8.940833 8.334380 9.640481 3.385722 2.126048 2.738679 2.143459 3.865367 1.096952 3.430487 4.459746 2.623562 5.736108 3.809876 6.272171 6.680657 7.931919 7.590910 4.766491 8.331449 3.925084 4.825789 9.231590 8.503400 10.617614 2.501050 2.447712 4.050073 4.910390 0.000000 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7.290530 8.224136 2.097950 3.434052 4.692806 1.101641 3.398392 2.183071 3.889014 2.503845 4.568261 3.997556 5.869342 4.926410 4.792291 6.177494 6.275695 6.995319 6.820713 6.004583 7.076801 8.315662 8.377898 8.807025 0.000000 3.627805 6.788670 8.111986 8.501960 2.114311 2.792035 3.933258 1.107563 2.766824 2.179366 3.340597 3.230251 3.720420 4.467830 4.896128 5.695623 4.788728 6.188643 6.907732 5.957235 7.134592 5.156970 6.090071 7.949143 9.075050 9.256653 1.806078 0.000000 4.406473 5.123916 7.232412 7.059912 2.120234 2.798131 4.717314 2.779505 1.108660 3.354784 2.179918 3.305328 3.754039 3.742719 4.253393 5.034034 3.530105 4.720062 5.917007 5.509327 5.813150 5.825219 6.218608 5.970082 7.880070 8.120377 3.770709 2.612037 0.000000 3.927088 4.273740 5.634634 5.644407 2.119923 3.425176 5.719308 3.417751 1.100140 3.894602 2.177077 2.680675 4.590826 2.564179 4.973512 3.614705 2.509789 3.551811 4.382749 6.351234 4.389655 6.896319 7.229530 5.005821 6.155302 6.797724 4.204899 3.772705 1.795403 0.000000 4.532928 8.717218 9.042333 10.003711 3.446615 2.094176 2.234472 2.192236 3.895367 1.100463 3.392757 4.442845 2.551091 5.819444 3.984148 6.721786 6.519107 7.902016 8.056415 4.843375 8.599324 3.510998 4.677546 9.750703 9.871939 10.823127 2.591569 2.484671 4.138298 4.923237 0.000000 3.509132 7.985560 7.545567 8.820468 2.798402 2.127994 3.435399 2.173188 3.352519 1.110702 2.780664 3.441615 3.139659 4.717755 4.361434 5.357499 5.670607 6.968650 6.698270 5.483370 7.428147 4.735229 5.664112 8.963205 8.311344 9.641479 2.458274 3.088571 4.053954 4.134199 1.798720 0.000000 4.335236 6.623389 6.598053 7.438911 2.815395 2.127786 4.308080 3.368051 2.183689 2.796239 1.112456 3.530548 3.165733 4.047668 3.597698 4.659161 4.658818 5.703094 5.676935 4.968720 6.170610 5.448883 5.786601 7.254260 6.987460 8.560336 4.148013 4.058180 3.089062 2.450174 3.781284 2.645862 0.000000 5.508574 6.592307 7.721870 7.959467 3.423395 2.124723 4.016597 3.889397 2.163138 3.421530 1.100968 4.500989 2.663470 4.892453 2.579532 5.780724 5.021067 6.011507 6.635930 3.942413 6.774697 4.946205 4.981848 7.079979 8.030113 9.200076 4.916988 4.119960 2.439343 2.515069 4.206941 3.794888 1.790457 0.000000 7.168072 8.439865 9.579569 9.860224 5.113139 2.785050 3.439935 5.147363 4.001769 4.247392 2.727720 6.292109 2.214671 6.830403 1.092899 7.684423 6.971905 7.948175 8.556353 2.162048 8.714179 3.862410 3.433249 8.821226 9.793820 11.135995 6.171980 5.222743 4.023648 4.474711 4.636879 4.674739 3.243129 1.967647 0.000000 2.713986 5.329264 2.626444 4.633074 3.937116 6.091259 8.234992 4.990974 4.631612 5.591803 5.289363 2.702467 7.452787 2.183350 8.218003 1.093273 3.441801 3.929445 2.164909 9.598542 3.446616 9.562221 10.236261 6.243107 3.738720 5.096518 4.824764 5.883411 5.571567 4.212646 6.563563 5.057696 4.707488 6.087355 7.892321 0.000000 3.911166 2.564474 5.325605 4.604811 2.893130 5.270622 7.374622 4.162396 2.850733 5.308847 4.368577 2.820705 6.468279 2.197104 7.015138 3.450225 1.094348 2.151818 3.913848 8.327277 3.430768 8.582864 9.064261 3.802231 6.149460 5.477872 4.599240 4.227297 2.869824 2.408219 6.212151 5.656099 4.728522 4.757912 6.629762 4.364150 0.000000 9.334354 10.745258 12.044147 12.306224 7.305154 4.647125 3.915967 7.007157 6.314994 5.936329 5.079949 8.566423 3.440625 9.237339 2.165457 10.125371 9.356756 10.354047 11.030851 1.095857 11.174594 3.418185 2.186289 11.081587 12.234041 13.592837 7.977240 6.895507 6.144675 6.892654 5.907546 6.432729 5.591155 4.420496 2.478441 10.281104 8.909418 0.000000 8.364811 11.741200 12.575186 13.324629 6.918784 4.432022 2.079367 5.809757 6.768310 4.672250 5.802764 8.122598 3.322793 9.356721 3.865676 10.313355 9.819826 11.142739 11.564124 3.422810 11.971996 1.096874 2.185997 12.568447 13.207841 14.311175 6.350729 5.606697 6.642078 7.772735 3.846545 5.248270 6.341077 5.963441 4.958199 10.212696 9.328348 4.349471 0.000000 9.875280 12.265373 13.422345 13.915238 8.071653 5.299779 3.424983 7.309230 7.462803 6.139276 6.300426 9.364385 3.905241 10.350026 3.449293 11.300520 10.623591 11.803665 12.396924 2.200360 12.663714 2.184633 1.093252 12.832675 13.819257 15.077911 8.091719 7.087537 7.249758 8.294255 5.650331 6.697802 6.853752 6.012007 4.349890 11.322096 10.108539 2.549051 2.534567 0.000000 7.520381 2.138381 4.974374 2.250436 7.071958 9.098797 11.358860 8.510672 6.667165 9.409129 7.795109 6.593827 10.204569 5.166675 10.327671 5.207761 4.114904 2.777254 4.230509 11.613132 2.859163 12.485361 12.664392 1.101756 4.940352 3.307756 8.904117 8.718364 6.825042 5.675392 10.432903 9.501591 7.790739 7.799815 9.573022 6.237295 4.541239 11.886113 13.377394 13.671384 0.000000 7.202634 2.130941 5.619056 3.477810 6.221025 7.849204 10.035119 7.626343 5.500445 8.381087 6.517709 6.083049 8.825982 4.835555 8.802969 5.216038 3.684122 2.780453 4.613656 10.031457 3.416200 11.075009 11.135767 1.107419 5.576228 4.791364 8.213159 7.752115 5.542554 4.512483 9.384305 8.583558 6.638964 6.346560 8.004386 6.255966 3.843928 10.235961 12.012344 12.107769 1.810248 0.000000 7.932346 2.058029 6.458108 3.855771 7.111290 9.011925 11.119256 8.440257 6.581716 9.416137 7.805045 6.908206 10.005163 5.682006 10.075571 6.138481 4.358343 3.340478 5.465872 11.275280 4.075670 12.166119 12.296836 1.100535 6.600554 4.755794 8.932715 8.415694 6.438674 5.725372 10.357216 9.716704 8.053165 7.701419 9.362494 7.226516 4.336257 11.518854 13.042914 13.256107 1.814404 1.806619 0.000000 7.037291 6.451131 2.064829 3.872333 7.879880 9.745780 12.007059 9.150373 8.041677 9.618959 8.587625 6.805954 10.991114 5.639359 11.370156 4.336024 6.082494 5.426198 3.333400 12.729150 4.052726 13.246459 13.643315 6.525722 1.100498 4.031022 9.136895 9.964246 8.903293 7.184322 10.661032 9.043796 7.862334 9.003970 10.732005 4.355607 7.165032 13.152523 14.036073 14.699309 5.828946 6.604968 7.545376 0.000000 6.248451 5.732757 2.130702 3.732545 6.658860 8.238312 10.507426 7.964285 6.605303 8.289003 7.008869 5.791382 9.419552 4.658759 9.693823 3.524460 5.108464 4.635122 2.757790 11.034585 3.501989 11.700156 12.005303 5.781971 1.106608 4.493519 8.120327 8.772677 7.492563 5.716175 9.359586 7.751480 6.263137 7.337553 9.008883 3.649604 6.138579 11.411518 12.543084 13.046967 5.305448 5.597324 6.869167 1.805937 0.000000 6.931216 4.960002 2.142239 2.384697 7.332458 9.252323 11.588470 8.735322 7.268791 9.309974 7.966447 6.409251 10.474840 5.027688 10.739297 4.013183 5.069591 4.145876 2.734257 12.101142 2.833687 12.804799 13.105102 4.817551 1.104487 3.021346 8.884237 9.406510 7.988008 6.288030 10.392942 8.920385 7.406350 8.238296 10.017113 4.471554 6.083974 12.458248 13.660027 14.158196 4.081703 4.889463 5.825149 1.812813 1.811749 0.000000 6.535132 4.595616 2.468604 2.138385 7.448987 9.962189 12.248175 8.745171 7.797301 9.699162 8.871424 6.287587 11.307747 4.952984 11.841264 4.065771 4.893173 3.926709 2.840892 13.242874 2.702825 13.555129 14.076410 4.969862 3.066902 1.104308 8.644160 9.301048 8.372108 6.980946 10.698797 9.414542 8.505221 9.347029 11.284089 4.588678 5.842654 13.758796 14.288211 15.162337 4.260100 5.589084 5.746776 3.340798 4.090215 2.830209 0.000000 7.930657 4.458471 3.913789 2.072167 8.475731 10.913789 13.231114 9.850445 8.589040 10.832107 9.716039 7.481466 12.200995 6.037508 12.585036 5.388018 5.584529 4.311203 4.064207 13.961071 3.325673 14.492445 14.893558 4.371083 4.001007 1.100635 9.884478 10.282219 9.017469 7.673206 11.854986 10.660080 9.447704 10.023857 11.931028 6.095598 6.388413 14.377189 15.287312 15.960218 3.434434 5.113649 4.947024 4.322756 4.961743 3.264664 1.812888 0.000000 6.687423 3.560678 3.822055 2.133262 7.321268 9.963324 12.207145 8.606593 7.620147 9.744606 8.901999 6.304676 11.283207 4.971126 11.811275 4.568205 4.469795 3.375345 3.524023 13.189180 2.725399 13.493472 14.007547 4.050198 4.506331 1.105166 8.562469 8.959307 7.969561 6.840032 10.706030 9.662593 8.758764 9.319856 11.273674 5.346570 5.181569 13.702806 14.218261 15.080324 3.483152 4.932398 4.575133 5.010810 5.386974 4.047129 1.812703 1.809068 0.000000 0.4601124 0.0744052 0.0710314 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= 289 289 289 289 290 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 15950 LenP2D= 48845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 289 290 290 290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1200.95373684032 -1200.88631268151 0.067424158803 -1201.15700433738 -0.270691655870 -1201.20581344712 -0.048809109740 -1201.33060424433 -0.124790797203 -1201.33738440329 -0.006780158964 -1201.33841188697 -0.001027483679 -1201.33878112306 -0.000369236092 -1201.33879267483 -0.000011551769 -1201.33890113851 -0.000108463682 -1201.33890744969 -0.000006311177 -1201.33890459385 0.000002855837 -1201.33890827366 -0.000003679811 -1201.33890835766 -0.000000084000 -1201.33890835968 -0.000000002020 -1201.33890835993 -0.000000000251 -1201.33890836005 -0.000000000113 -1201.33890836005 -0.000000000006 -1201.33890836 18 1.197376383354e+03 -7.406099350462e+03 2.706315242455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91616483e-01 -1.36490725e+00 2.16511580e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 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 1 1 1 1 1 -0.009158845 0.046082432 -0.043056091 0.033306268 0.020298254 0.000512398 0.020939724 -0.011006788 -0.030840933 0.002444786 -0.028780201 0.028040357 0.013818238 0.001865419 -0.011086705 -0.007825175 0.011846135 0.003394580 0.014929101 0.010959805 -0.002994351 -0.003465260 0.002206972 0.002092837 0.002608257 0.002165655 -0.000591240 0.003438608 -0.005467368 -0.003065830 -0.002647477 0.005375644 0.001300621 -0.009043113 -0.025652774 0.028098026 -0.003358030 -0.005631351 -0.002907147 -0.001966752 -0.009929522 0.011965533 0.003643780 -0.004629803 0.011919064 -0.007210245 -0.004504966 -0.006133927 -0.002008938 0.007753046 0.005825256 -0.016900578 0.005997016 -0.005701466 -0.014189345 0.011829874 0.000042864 0.001336377 -0.004006383 0.015025806 0.003427064 0.002653705 -0.004095283 0.000265348 0.005786605 -0.014524574 -0.015483415 -0.008319757 0.001297739 -0.000985596 -0.005742635 0.014504194 -0.004037533 -0.013485614 0.006759515 0.016096844 0.003325875 -0.009752433 0.005680473 0.000700261 -0.004490443 -0.005835511 0.005140891 0.006033774 -0.004660360 0.001586775 0.008566950 0.007032381 -0.001593519 -0.002617411 -0.005757691 -0.002491549 0.001039167 0.001718009 -0.000080280 -0.010309383 0.006466794 -0.006886717 -0.007425848 -0.005168607 -0.002010089 0.003744797 0.004573720 0.003060294 0.003301186 -0.002137701 -0.002998659 -0.004068732 0.000735339 0.004416401 0.003375011 -0.001804797 -0.001213145 0.006558868 -0.004656640 -0.000611345 -0.006964201 -0.006345442 -0.002868934 -0.000897423 -0.001181216 -0.008843300 0.002046895 -0.009243452 0.001793493 0.004191305 0.004669759 0.003207779 0.000899378 0.002456151 -0.002320361 -0.004618618 -0.010104330 -0.000411953 0.001974554 0.001453837 -0.002144083 0.008826162 -0.000498748 -0.000444733 -0.008809885 0.001634510 -0.004339831 0.003714478 0.002999428 0.008363331 -0.000099392 0.046082432 0.010389359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.37949077324 -1201.37950549901 -0.000014725769 -1201.37950531865 0.000000180366 -1201.37950558070 -0.000000262050 -1201.37950559695 -0.000000016254 -1201.37950560485 -0.000000007902 -1201.37950560533 -0.000000000482 -1201.37950560534 -0.000000000005 -1201.37950560539 -0.000000000051 -1201.37950561 9 1.195666677082e+03 -7.309482693421e+03 2.659211177418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792866 -18.786658 -18.786247 -18.727146 -14.033033 -14.025699 -13.986595 -9.997629 -9.976007 -9.972019 -9.969384 -9.968581 -9.947540 -9.947350 -9.946528 -9.944654 -9.941456 -9.931354 -9.928011 -9.925886 -9.924508 -9.918872 -9.913343 -9.909572 -9.908623 -9.900563 -0.976073 -0.959131 -0.947965 -0.941780 -0.895453 -0.859914 -0.829096 -0.784541 -0.726226 -0.712145 -0.705298 -0.694199 -0.692252 -0.653960 -0.645516 -0.623147 -0.622139 -0.609666 -0.590006 -0.561436 -0.556549 -0.548356 -0.535124 -0.506042 -0.488757 -0.468827 -0.466587 -0.457978 -0.446485 -0.438509 -0.437093 -0.433164 -0.425175 -0.421154 -0.414921 -0.412519 -0.407256 -0.403016 -0.402047 -0.396494 -0.391178 -0.387015 -0.378823 -0.374696 -0.363049 -0.354456 -0.352711 -0.350951 -0.342942 -0.339800 -0.334658 -0.327432 -0.325058 -0.317632 -0.314491 -0.309166 -0.304496 -0.285115 -0.267239 -0.261221 -0.249361 -0.246702 -0.227585 -0.214066 -0.209426 -0.204012 -0.200391 -0.192122 -0.172412 -0.065871 -0.052459 -0.039638 -0.027427 -0.003902 0.018211 0.047910 0.053747 0.067998 0.074240 0.082511 0.085361 0.091411 0.097611 0.104990 0.107930 0.109900 0.110815 0.116072 0.125300 0.127742 0.130263 0.134228 0.139406 0.140859 0.148127 0.150048 0.150675 0.155758 0.161074 0.162687 0.166337 0.167786 0.173393 0.177366 0.178428 0.182722 0.186379 0.192691 0.195399 0.201783 0.207113 0.211468 0.213696 0.220235 0.223899 0.228704 0.231060 0.235566 0.241491 0.244901 0.253674 0.259301 0.260731 0.267086 0.270656 0.273738 0.282540 0.289447 0.292592 0.299285 0.302491 0.303406 0.310885 0.311980 0.316024 0.317361 0.326487 0.334875 0.336296 0.341671 0.343681 0.356374 0.356501 0.363166 0.368802 0.375487 0.382874 0.388297 0.393660 0.397293 0.399554 0.405429 0.407703 0.410735 0.416596 0.428567 0.432121 0.438107 0.444160 0.453878 0.458957 0.464096 0.476182 0.483201 0.484327 0.491476 0.500971 0.510770 0.516773 0.539958 0.548666 0.560709 0.567743 0.574783 0.582001 0.587914 0.598755 0.603456 0.606972 0.622588 0.631189 0.644056 0.657372 0.662413 0.678795 0.696055 0.718235 0.729450 0.738262 0.759366 0.779273 0.785907 0.800139 0.808246 0.818500 0.824281 0.836056 0.852239 0.863629 0.870398 0.884354 0.890542 0.892596 0.901370 0.905275 0.908650 0.923132 0.924875 0.931145 0.943123 0.949884 0.963481 0.975896 0.986914 1.002353 1.016971 1.022575 1.031443 1.039535 1.055248 1.069771 1.074499 1.081655 1.098186 1.100804 1.106300 1.111554 1.116534 1.126926 1.139350 1.154281 1.159545 1.166598 1.176670 1.181230 1.183301 1.193121 1.200548 1.205617 1.222621 1.255776 1.275779 1.329294 1.344862 1.394912 1.411497 1.433876 1.482240 1.515053 1.570539 1.705079 1.708739 1.739411 1.773090 22.279182 22.315596 22.494535 22.499276 22.511351 22.516493 22.524135 22.530180 22.549765 22.560456 22.575974 22.600270 22.613260 22.634469 22.661141 22.667871 22.710961 22.733872 22.789826 31.497448 31.518689 31.581925 41.535053 41.551993 41.567785 41.573348 29.117612 29.117283 29.117434 29.117560 22.046409 22.046466 22.045886 15.956653 15.957752 15.955636 15.955041 15.955393 15.957551 15.958475 15.957347 15.958523 15.958400 15.956181 15.957211 15.953775 15.957189 15.956250 15.953022 15.954906 15.952960 15.955515 2.407930 2.537027 2.651514 2.379009 1.827036 1.971172 1.977028 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13252 0.85919 0.97085 0.87439 1.29477 1.05742 1.02206 0.44505 0.38556 0.23224 1.13232 0.85942 0.94222 0.90620 1.29929 1.13592 0.99324 0.43600 0.38317 0.20064 1.13233 0.85941 0.94093 0.91709 1.25210 0.99817 1.17481 0.41424 0.20872 0.40310 1.13232 0.85943 0.93739 0.92257 0.94210 1.26589 1.21965 0.16667 0.45051 0.41599 1.15921 0.83108 0.81931 0.70503 0.98047 1.09427 0.99784 0.13768 0.31160 0.10554 1.15911 0.83116 0.81039 0.71124 0.94705 1.12532 1.02176 0.07109 0.31058 0.16271 1.15967 0.83043 0.87837 0.73824 0.93857 0.96099 1.05038 -0.04253 0.27590 0.31542 1.17428 0.81420 0.73201 0.63634 0.81278 0.87957 0.95555 0.04901 0.13420 0.20279 1.17430 0.81419 0.73206 0.64645 0.92639 0.89754 0.81931 0.10903 0.15040 0.10706 1.17428 0.81420 0.73107 0.64038 0.94557 0.89816 0.80550 0.11712 0.15887 0.10057 1.17429 0.81419 0.73013 0.64213 0.82396 0.88522 0.93568 0.05096 0.14003 0.17395 1.17451 0.81397 0.78671 0.27000 0.86786 0.77332 0.85229 0.09987 0.17816 0.05061 1.17441 0.81423 0.77523 0.25589 0.83984 0.84035 0.86919 -0.07056 0.13881 0.10951 1.17434 0.81392 0.75305 0.43475 0.87555 0.84041 0.89357 -0.00414 0.02286 -0.16569 1.17430 0.81420 0.74693 0.49945 0.92324 0.85266 0.86437 0.07879 0.20842 0.15686 1.17434 0.81394 0.74705 0.60080 0.86653 0.83877 0.92439 0.19439 0.19920 0.21977 1.17432 0.81394 0.74527 0.58933 0.88078 0.85742 0.89585 0.16486 0.24779 0.13476 1.17443 0.81387 0.76553 0.35668 0.90730 0.83739 0.79229 -0.03516 0.10187 0.04395 1.17442 0.81388 0.76550 0.34378 0.86717 0.81483 0.85738 -0.02991 0.11598 -0.01283 1.17445 0.81414 0.76010 0.51183 0.91305 0.81648 0.86227 -0.01477 0.17347 0.16851 1.17437 0.81390 0.75775 0.36953 0.77928 0.87257 0.89942 0.03847 0.14248 0.11034 1.17444 0.81420 0.76947 0.48952 0.87712 0.83103 0.86905 0.13896 0.19807 0.18366 1.17435 0.81424 0.74994 0.51174 0.92805 0.83688 0.86342 0.13777 0.12821 0.07304 1.17437 0.81430 0.74828 0.69254 0.94715 0.87364 0.80593 0.18766 0.15848 0.12066 1.17438 0.81431 0.74690 0.69543 0.95836 0.72317 0.94479 0.20395 0.07933 0.18632 1.17438 0.81429 0.74714 0.69902 0.78114 0.93297 0.90838 0.11309 0.18749 0.16709 0.50488 0.23365 0.51247 0.25924 0.51209 0.27020 0.51291 0.23568 0.50346 0.21628 0.51171 0.26326 0.51090 0.26854 0.51624 0.27580 0.51695 0.26973 0.50748 0.20323 0.51144 0.21200 0.51590 0.25414 0.51728 0.24896 0.51375 0.25733 0.50778 0.22805 0.51299 0.27648 0.51395 0.25513 0.51385 0.25358 0.51277 0.26619 0.50942 0.23885 0.50929 0.23201 0.51416 0.25823 0.51206 0.25252 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 45 46 47 48 49 O O O O N 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 H H H H H -0.274053 -0.288425 -0.300903 -0.312524 -0.142050 -0.150407 -0.105438 -0.390738 -0.376741 -0.385715 -0.370536 0.132691 0.253093 0.361382 -0.319235 -0.579188 -0.504328 0.241864 0.289803 -0.179529 0.041898 -0.345529 -0.217643 -0.523013 -0.526934 -0.524988 0.261477 0.228288 0.217713 0.251403 0.280262 0.225034 0.220561 0.207963 0.213314 0.289286 0.276568 0.229959 0.233763 0.228915 0.264169 0.210522 0.230926 0.232569 0.221038 0.251728 0.258700 0.227610 0.235420 0.00000 5.53437981e-01 -1.52185631e+00 1.97521336e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4067 -3.8682 5.0205 6.4921 -131.8542 -149.2125 -158.1728 -6.9251 -0.1442 0.3865 14.5590 -2.7994 -11.7596 -6.9251 -0.1442 0.3865 153.2730 -12.3530 47.0211 33.3566 -44.2529 48.4067 -0.0914 -20.7596 -12.9189 22.4722 -14383.1980 -1229.9333 -1964.0943 543.4897 -52.7461 595.1317 49.4641 372.7028 24.0753 -2918.9255 -2994.8794 -560.9240 -102.5667 19.3229 278.2192 0 -1201.3795056 4.277E-9 1.129E-5 10.8242605,-2.0812571,-8.7430034,-5.1486535,-0.1071943,0.2873217 C01 [X(C19H23N3O4)] 0.553438 -1.5218563 1.9752134 @ 0.000012408 -0.000010797 0.000046256 0.000015594 0.000014068 0.000009482 0.000011561 -0.000008076 -0.000013471 0.000003871 -0.000023546 0.000014597 0.000016060 -0.000007339 0.000013710 -0.000015146 -0.000008990 -0.000001389 0.000005363 -0.000001618 0.000009784 -0.000031638 0.000019839 -0.000010704 -0.000000024 0.000017656 0.000008752 0.000014730 -0.000003456 0.000002455 0.000002196 -0.000000727 -0.000003407 0.000014266 0.000001910 -0.000031783 -0.000010807 0.000017460 0.000009075 -0.000006172 0.000000055 -0.000034780 0.000004835 -0.000001511 -0.000008249 -0.000018978 0.000008868 0.000000780 0.000017561 -0.000002702 0.000028087 -0.000030592 -0.000012900 -0.000028967 0.000011558 0.000014053 0.000042003 -0.000003531 0.000002223 -0.000007468 -0.000022102 0.000008262 -0.000028152 -0.000002313 -0.000012712 -0.000004444 0.000009181 0.000001675 0.000001977 -0.000001294 -0.000007290 0.000004945 0.000003295 0.000008196 -0.000001287 -0.000010150 0.000006283 -0.000002709 0.000000969 -0.000004230 0.000005454 0.000002476 -0.000006955 0.000004353 0.000003414 -0.000003576 -0.000004165 -0.000000825 -0.000004810 -0.000000659 0.000003118 0.000005542 -0.000007451 -0.000004646 0.000004290 -0.000000078 -0.000004859 0.000001122 0.000003639 -0.000005651 -0.000005182 0.000003143 0.000007000 0.000000022 -0.000003027 0.000002518 0.000001531 0.000000756 -0.000001959 0.000000734 -0.000008523 0.000000361 0.000000814 -0.000000958 0.000003021 0.000003729 0.000003197 0.000001708 0.000002877 -0.000000060 -0.000005108 -0.000000695 0.000000563 0.000006879 -0.000003382 -0.000002052 -0.000002611 -0.000003335 -0.000000214 -0.000002755 -0.000000527 -0.000001279 0.000004097 0.000000364 0.000000529 -0.000004883 -0.000003306 -0.000004091 0.000002010 0.000001532 0.000002412 0.000001689 -0.000000813 -0.000002198 0.000004306 -0.000004628 -0.000004383 334.2209999999998 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000028761 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H23N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7084.inp" -scrdir="/scratch/" chk=000028761-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 000028761 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000243 0.000059 0.092269 0.024657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2253.2253801349 306 716 306 95 95 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 49 49 49 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 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.912330 0.000000 5.152932 4.960843 0.000000 6.410298 2.904340 2.886013 0.000000 2.330004 5.338088 6.079875 6.626966 0.000000 4.718422 7.580217 8.262971 8.927404 2.872234 0.000000 6.530557 9.763241 10.536963 11.259054 4.938610 2.352743 0.000000 2.788143 6.693347 7.350652 8.058658 1.482679 2.483477 3.988897 0.000000 3.692568 5.091116 6.414853 6.601113 1.475623 2.489187 4.728358 2.474160 0.000000 3.764860 7.759580 8.013497 8.955316 2.491797 1.479647 2.774727 1.540978 2.919274 0.000000 4.487664 6.441862 7.181871 7.686320 2.495242 1.468064 3.741934 2.915023 1.553770 2.471761 0.000000 1.274459 4.953845 4.918410 5.759813 1.397304 4.094276 6.162403 2.481407 2.561668 3.504709 3.574464 0.000000 6.072334 8.727274 9.587949 10.186305 4.227257 1.397549 1.376599 3.664128 3.698441 2.506559 2.533794 5.484931 0.000000 2.412953 3.708191 3.720708 4.258092 2.502347 5.094539 7.331438 3.862069 3.033883 4.811350 4.191119 1.509992 6.465627 0.000000 7.169336 9.037002 10.119214 10.526379 5.173798 2.490218 2.445152 4.891531 4.287511 3.838606 3.008380 6.425446 1.434374 7.179493 0.000000 2.922903 4.237606 2.418643 3.757619 3.680654 6.038879 8.285107 4.942085 4.197833 5.702773 5.087806 2.504571 7.408936 1.415175 8.088159 0.000000 3.594968 2.397556 4.232295 3.746138 3.076073 5.576091 7.804651 4.478391 3.171860 5.536039 4.558582 2.564364 6.857955 1.415753 7.413725 2.446919 0.000000 4.765332 1.405641 3.759333 2.456718 4.466867 6.843432 9.111939 5.887737 4.404582 6.895301 5.696328 3.855334 8.090432 2.458886 8.510627 2.836698 1.413929 0.000000 4.275088 3.769876 1.413018 2.474076 4.890869 7.206582 9.509689 6.238058 5.175659 7.014464 6.105941 3.805547 8.543082 2.445243 9.082361 1.407114 2.820285 2.456702 0.000000 8.465524 10.334772 11.515405 11.898703 6.497237 3.747368 2.820178 6.062304 5.650747 4.947379 4.411605 7.775151 2.445689 8.572397 1.405811 9.490267 8.779345 9.871050 10.486887 0.000000 5.044002 2.492211 2.472023 1.415084 5.229526 7.588606 9.910575 6.655225 5.290376 7.556287 6.403234 4.348554 8.879460 2.844191 9.309570 2.461817 2.455312 1.423914 1.426346 10.697637 0.000000 7.887574 10.924211 11.830572 12.497175 6.262744 3.603508 1.359305 5.318169 5.939167 4.131247 4.884999 7.510796 2.356061 8.648596 2.769752 9.606422 9.060392 10.341347 10.805483 2.413585 11.170725 0.000000 8.808455 11.243278 12.340249 12.853281 6.991346 4.208165 2.445601 6.266013 6.388495 5.090974 5.219737 8.278948 2.812624 9.259780 2.447908 10.208375 9.554703 10.744677 11.310367 1.417299 11.590307 1.411068 0.000000 7.166836 1.479859 5.435278 2.956912 6.445298 8.388291 10.586181 7.844033 5.944720 8.760796 7.123052 6.145382 9.444425 4.831266 9.550792 5.167142 3.604756 2.469078 4.448827 10.807021 3.084749 11.679482 11.841410 0.000000 6.357513 5.461963 1.481414 3.070853 6.978920 8.858049 11.156486 8.307685 7.052164 8.807158 7.650661 5.976146 10.102060 4.730213 10.452041 3.522906 5.080631 4.418274 2.445804 11.819691 3.093147 12.391730 12.759893 5.550389 0.000000 6.841098 3.828851 3.136578 1.486988 7.457344 9.963907 12.264297 8.807000 7.663570 9.813908 8.819184 6.422746 11.276755 5.005453 11.735406 4.370489 4.631003 3.455943 3.110643 13.122594 2.427861 13.544556 14.002688 4.064415 3.562888 0.000000 2.280019 7.066542 7.290531 8.224136 2.097950 3.434052 4.692807 1.101641 3.398393 2.183070 3.889014 2.503845 4.568261 3.997556 5.869342 4.926410 4.792291 6.177494 6.275695 6.995319 6.820713 6.004583 7.076801 8.315662 8.377897 8.807025 0.000000 3.627806 6.788670 8.111986 8.501960 2.114312 2.792035 3.933258 1.107563 2.766824 2.179366 3.340596 3.230251 3.720419 4.467831 4.896128 5.695624 4.788727 6.188643 6.907732 5.957235 7.134593 5.156970 6.090071 7.949142 9.075050 9.256654 1.806079 0.000000 4.406473 5.123917 7.232412 7.059912 2.120234 2.798131 4.717314 2.779505 1.108659 3.354784 2.179918 3.305328 3.754039 3.742719 4.253394 5.034034 3.530105 4.720062 5.917007 5.509327 5.813151 5.825218 6.218608 5.970082 7.880070 8.120378 3.770709 2.612036 0.000000 3.927087 4.273740 5.634634 5.644407 2.119923 3.425175 5.719308 3.417751 1.100139 3.894602 2.177077 2.680675 4.590826 2.564179 4.973512 3.614705 2.509788 3.551810 4.382749 6.351234 4.389656 6.896319 7.229531 5.005821 6.155301 6.797724 4.204899 3.772704 1.795403 0.000000 4.532927 8.717218 9.042333 10.003711 3.446615 2.094176 2.234473 2.192236 3.895367 1.100463 3.392757 4.442844 2.551091 5.819444 3.984148 6.721785 6.519106 7.902015 8.056415 4.843375 8.599324 3.510998 4.677546 9.750703 9.871938 10.823127 2.591568 2.484671 4.138297 4.923236 0.000000 3.509133 7.985560 7.545568 8.820469 2.798401 2.127994 3.435398 2.173187 3.352519 1.110701 2.780664 3.441615 3.139659 4.717756 4.361434 5.357499 5.670607 6.968650 6.698271 5.483370 7.428147 4.735229 5.664112 8.963205 8.311344 9.641480 2.458274 3.088570 4.053954 4.134199 1.798719 0.000000 4.335236 6.623389 6.598053 7.438911 2.815394 2.127785 4.308081 3.368050 2.183689 2.796239 1.112456 3.530547 3.165734 4.047668 3.597698 4.659160 4.658817 5.703093 5.676935 4.968720 6.170609 5.448884 5.786601 7.254259 6.987459 8.560335 4.148012 4.058180 3.089062 2.450174 3.781283 2.645862 0.000000 5.508574 6.592308 7.721871 7.959467 3.423395 2.124723 4.016597 3.889396 2.163139 3.421530 1.100969 4.500989 2.663471 4.892454 2.579532 5.780725 5.021067 6.011506 6.635930 3.942413 6.774697 4.946204 4.981847 7.079979 8.030114 9.200077 4.916988 4.119959 2.439342 2.515069 4.206940 3.794887 1.790457 0.000000 7.168071 8.439865 9.579570 9.860224 5.113138 2.785050 3.439935 5.147362 4.001769 4.247392 2.727720 6.292109 2.214671 6.830403 1.092899 7.684423 6.971905 7.948175 8.556353 2.162048 8.714180 3.862410 3.433249 8.821226 9.793820 11.135995 6.171979 5.222742 4.023647 4.474711 4.636879 4.674739 3.243129 1.967647 0.000000 2.713986 5.329264 2.626444 4.633074 3.937116 6.091259 8.234993 4.990975 4.631613 5.591803 5.289363 2.702468 7.452788 2.183351 8.218004 1.093274 3.441801 3.929445 2.164910 9.598542 3.446616 9.562221 10.236261 6.243106 3.738719 5.096518 4.824764 5.883412 5.571568 4.212646 6.563563 5.057697 4.707488 6.087355 7.892321 0.000000 3.911166 2.564475 5.325605 4.604811 2.893130 5.270621 7.374622 4.162395 2.850733 5.308847 4.368577 2.820704 6.468279 2.197104 7.015139 3.450225 1.094348 2.151818 3.913848 8.327277 3.430769 8.582864 9.064261 3.802231 6.149460 5.477873 4.599240 4.227297 2.869824 2.408219 6.212150 5.656099 4.728521 4.757912 6.629761 4.364150 0.000000 9.334354 10.745258 12.044146 12.306224 7.305154 4.647124 3.915967 7.007156 6.314994 5.936329 5.079949 8.566423 3.440624 9.237339 2.165456 10.125370 9.356755 10.354047 11.030850 1.095857 11.174593 3.418185 2.186288 11.081586 12.234041 13.592837 7.977239 6.895506 6.144675 6.892654 5.907546 6.432728 5.591155 4.420495 2.478441 10.281104 8.909418 0.000000 8.364812 11.741201 12.575187 13.324630 6.918784 4.432022 2.079367 5.809757 6.768311 4.672251 5.802764 8.122598 3.322793 9.356722 3.865676 10.313356 9.819826 11.142740 11.564125 3.422810 11.971996 1.096874 2.185998 12.568447 13.207841 14.311176 6.350730 5.606697 6.642078 7.772735 3.846546 5.248270 6.341078 5.963441 4.958199 10.212697 9.328348 4.349471 0.000000 9.875280 12.265373 13.422346 13.915238 8.071653 5.299779 3.424982 7.309230 7.462803 6.139277 6.300426 9.364385 3.905241 10.350026 3.449293 11.300520 10.623590 11.803665 12.396924 2.200360 12.663714 2.184633 1.093251 12.832675 13.819257 15.077911 8.091719 7.087536 7.249758 8.294255 5.650331 6.697802 6.853752 6.012006 4.349890 11.322096 10.108539 2.549051 2.534567 0.000000 7.520381 2.138381 4.974373 2.250436 7.071958 9.098796 11.358860 8.510673 6.667164 9.409128 7.795109 6.593826 10.204569 5.166675 10.327671 5.207761 4.114904 2.777255 4.230509 11.613132 2.859163 12.485361 12.664392 1.101756 4.940352 3.307757 8.904117 8.718364 6.825042 5.675392 10.432902 9.501591 7.790738 7.799815 9.573021 6.237296 4.541239 11.886112 13.377394 13.671384 0.000000 7.202633 2.130940 5.619056 3.477810 6.221025 7.849204 10.035119 7.626342 5.500445 8.381086 6.517709 6.083049 8.825982 4.835555 8.802969 5.216037 3.684122 2.780453 4.613656 10.031456 3.416200 11.075009 11.135767 1.107418 5.576228 4.791364 8.213158 7.752114 5.542554 4.512483 9.384304 8.583557 6.638963 6.346560 8.004386 6.255966 3.843928 10.235960 12.012345 12.107769 1.810248 0.000000 7.932345 2.058029 6.458107 3.855771 7.111290 9.011925 11.119256 8.440257 6.581715 9.416136 7.805045 6.908205 10.005163 5.682006 10.075571 6.138480 4.358343 3.340477 5.465871 11.275279 4.075670 12.166118 12.296835 1.100535 6.600554 4.755795 8.932714 8.415693 6.438674 5.725372 10.357215 9.716703 8.053164 7.701418 9.362493 7.226516 4.336257 11.518853 13.042914 13.256106 1.814404 1.806618 0.000000 7.037290 6.451130 2.064829 3.872333 7.879880 9.745779 12.007059 9.150372 8.041677 9.618959 8.587625 6.805954 10.991114 5.639359 11.370156 4.336024 6.082493 5.426198 3.333400 12.729150 4.052725 13.246459 13.643315 6.525722 1.100498 4.031021 9.136895 9.964246 8.903293 7.184322 10.661031 9.043796 7.862333 9.003970 10.732005 4.355606 7.165032 13.152522 14.036073 14.699309 5.828946 6.604969 7.545376 0.000000 6.248450 5.732757 2.130703 3.732544 6.658860 8.238312 10.507427 7.964285 6.605304 8.289003 7.008869 5.791382 9.419553 4.658759 9.693823 3.524460 5.108464 4.635122 2.757790 11.034585 3.501989 11.700157 12.005303 5.781971 1.106608 4.493519 8.120327 8.772677 7.492563 5.716175 9.359586 7.751481 6.263137 7.337554 9.008883 3.649604 6.138579 11.411518 12.543084 13.046967 5.305448 5.597324 6.869167 1.805937 0.000000 6.931215 4.960001 2.142239 2.384697 7.332457 9.252323 11.588471 8.735322 7.268791 9.309974 7.966447 6.409251 10.474840 5.027688 10.739297 4.013183 5.069591 4.145876 2.734257 12.101142 2.833686 12.804799 13.105102 4.817550 1.104487 3.021346 8.884237 9.406510 7.988009 6.288030 10.392942 8.920385 7.406350 8.238297 10.017113 4.471554 6.083975 12.458248 13.660028 14.158196 4.081703 4.889463 5.825148 1.812813 1.811749 0.000000 6.535131 4.595615 2.468603 2.138385 7.448986 9.962188 12.248176 8.745171 7.797300 9.699161 8.871423 6.287586 11.307747 4.952983 11.841264 4.065770 4.893173 3.926709 2.840892 13.242873 2.702825 13.555129 14.076410 4.969862 3.066902 1.104307 8.644160 9.301048 8.372108 6.980946 10.698796 9.414542 8.505220 9.347029 11.284089 4.588677 5.842654 13.758795 14.288211 15.162337 4.260100 5.589084 5.746776 3.340798 4.090215 2.830209 0.000000 7.930656 4.458471 3.913788 2.072167 8.475732 10.913789 13.231115 9.850446 8.589040 10.832107 9.716040 7.481466 12.200996 6.037509 12.585037 5.388018 5.584530 4.311204 4.064207 13.961071 3.325673 14.492446 14.893559 4.371083 4.001008 1.100635 9.884479 10.282219 9.017469 7.673206 11.854986 10.660081 9.447704 10.023858 11.931028 6.095598 6.388413 14.377188 15.287313 15.960218 3.434434 5.113649 4.947024 4.322757 4.961743 3.264664 1.812889 0.000000 6.687422 3.560677 3.822055 2.133263 7.321268 9.963325 12.207146 8.606593 7.620147 9.744606 8.901999 6.304676 11.283208 4.971126 11.811276 4.568205 4.469796 3.375346 3.524023 13.189180 2.725399 13.493473 14.007547 4.050199 4.506331 1.105166 8.562470 8.959307 7.969561 6.840033 10.706029 9.662594 8.758763 9.319857 11.273675 5.346571 5.181570 13.702806 14.218262 15.080325 3.483153 4.932398 4.575133 5.010811 5.386974 4.047129 1.812703 1.809069 0.000000 C19H23N3O4 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 0 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:24,25,26,20,23,15,22,10,11,8,9,17,16,14,18,19,13,21,12,7,6,5,1,2,3,4/E:(1,2)(8,9)(10,11)(12,13)(15,16)(24,25)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:49O1OOONNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s1s5;s6s7;s12;s13;s14;s14;s2s17;s3s16;s15;s4s18s19;s7;s20s22;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4601125 0.0744052 0.0710314 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= 20503 NPrTT= 104811 LenC2= 15950 LenP2D= 48845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 289 290 290 290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1201.01201136925 -1200.77321214927 0.238799219980 -1201.16216248963 -0.388950340363 -1201.30145276448 -0.139290274848 -1201.35887582170 -0.057423057219 -1201.37745436695 -0.018578545251 -1201.37878040624 -0.001326039288 -1201.37910204365 -0.000321637409 -1201.37913513969 -0.000033096043 -1201.37939800593 -0.000262866236 -1201.37939689158 0.000001114344 -1201.37939877484 -0.000001883258 -1201.37939890552 -0.000000130678 -1201.37939905386 -0.000000148338 -1201.37939906410 -0.000000010241 -1201.37939906445 -0.000000000350 -1201.37939906456 -0.000000000117 -1201.37939906457 -0.000000000009 -1201.37939906 18 1.195667431664e+03 -7.309483935253e+03 2.659211724389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 4160749568 MDV= 3057284315 LenX= 3057284315 LenY= 3057190238 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= 46971 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642553. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.42D+02 1.22D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.06D+02 2.61D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.14D-01 5.91D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 4.41D-04 1.36D-03. 99 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.33D-08 2.48D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.58D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.48D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.335 -6.177 223.744 16.313 5.441 172.127 574.124 -10.770 461.772 49.327 13.279 306.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4347.600S Wed May 3 20:11:51 2017 -18.79287 -18.78664 -18.78623 -18.72714 -14.03304 -14.02571 -13.98659 -9.99763 -9.97602 -9.97198 -9.96935 -9.96856 -9.94754 -9.94735 -9.94653 -9.94465 -9.94145 -9.93135 -9.92801 -9.92587 -9.92451 -9.91887 -9.91332 -9.90958 -9.90861 -9.90056 -0.97607 -0.95912 -0.94796 -0.94178 -0.89546 -0.85991 -0.82910 -0.78451 -0.72623 -0.71215 -0.70530 -0.69420 -0.69225 -0.65396 -0.64552 -0.62314 -0.62214 -0.60967 -0.59001 -0.56144 -0.55655 -0.54834 -0.53512 -0.50604 -0.48874 -0.46882 -0.46658 -0.45797 -0.44649 -0.43851 -0.43709 -0.43316 -0.42517 -0.42115 -0.41492 -0.41252 -0.40725 -0.40302 -0.40204 -0.39649 -0.39118 -0.38702 -0.37882 -0.37469 -0.36305 -0.35446 -0.35271 -0.35095 -0.34294 -0.33980 -0.33466 -0.32743 -0.32506 -0.31763 -0.31449 -0.30916 -0.30449 -0.28511 -0.26724 -0.26122 -0.24937 -0.24669 -0.22758 -0.21406 -0.20943 -0.20401 -0.20039 -0.19212 -0.17242 -0.06587 -0.05247 -0.03963 -0.02743 -0.00390 0.01824 0.04792 0.05375 0.06799 0.07424 0.08250 0.08534 0.09141 0.09760 0.10499 0.10793 0.10990 0.11081 0.11607 0.12530 0.12775 0.13026 0.13422 0.13940 0.14086 0.14812 0.15007 0.15069 0.15576 0.16107 0.16268 0.16634 0.16778 0.17339 0.17737 0.17842 0.18272 0.18636 0.19268 0.19538 0.20176 0.20712 0.21150 0.21368 0.22020 0.22391 0.22869 0.23107 0.23556 0.24148 0.24488 0.25365 0.25930 0.26074 0.26708 0.27066 0.27373 0.28256 0.28944 0.29258 0.29929 0.30248 0.30339 0.31091 0.31202 0.31601 0.31736 0.32648 0.33488 0.33630 0.34167 0.34367 0.35637 0.35652 0.36318 0.36884 0.37550 0.38290 0.38830 0.39366 0.39730 0.39960 0.40552 0.40772 0.41078 0.41663 0.42859 0.43214 0.43814 0.44422 0.45387 0.45896 0.46404 0.47617 0.48320 0.48437 0.49150 0.50100 0.51076 0.51681 0.53997 0.54870 0.56074 0.56777 0.57482 0.58204 0.58794 0.59875 0.60347 0.60698 0.62260 0.63121 0.64407 0.65741 0.66242 0.67885 0.69609 0.71823 0.72946 0.73830 0.75938 0.77927 0.78592 0.80015 0.80826 0.81852 0.82429 0.83607 0.85225 0.86363 0.87042 0.88435 0.89054 0.89260 0.90138 0.90528 0.90866 0.92313 0.92489 0.93113 0.94314 0.94987 0.96349 0.97592 0.98694 1.00235 1.01700 1.02260 1.03145 1.03953 1.05526 1.06977 1.07451 1.08167 1.09818 1.10081 1.10630 1.11155 1.11652 1.12693 1.13935 1.15427 1.15955 1.16662 1.17669 1.18123 1.18329 1.19312 1.20055 1.20563 1.22262 1.25576 1.27578 1.32928 1.34486 1.39489 1.41150 1.43386 1.48223 1.51503 1.57047 1.70507 1.70874 1.73945 1.77309 22.27920 22.31559 22.49454 22.49927 22.51135 22.51650 22.52414 22.53018 22.54976 22.56046 22.57600 22.60028 22.61326 22.63447 22.66117 22.66787 22.71098 22.73387 22.78985 31.49744 31.51869 31.58192 41.53506 41.55200 41.56779 41.57335 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 45 46 47 48 49 O O O O N 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 H H H H H -0.274045 -0.288538 -0.300816 -0.312691 -0.141915 -0.150021 -0.105456 -0.390817 -0.376711 -0.385955 -0.370809 0.132612 0.252805 0.361283 -0.319150 -0.579013 -0.504083 0.242000 0.289434 -0.179495 0.042180 -0.345564 -0.217619 -0.522998 -0.526948 -0.524997 0.261492 0.228315 0.217739 0.251356 0.280291 0.225093 0.220595 0.208013 0.213359 0.289271 0.276559 0.229941 0.233787 0.228920 0.264153 0.210491 0.230921 0.232577 0.221059 0.251696 0.258702 0.227614 0.235384 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 26 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.274045 -0.288538 -0.300816 -0.312691 -0.141915 -0.150021 -0.105456 0.098989 0.092383 0.119428 0.057799 0.132612 0.252805 0.361283 -0.105791 -0.289742 -0.227524 0.242000 0.289434 0.050446 0.042180 -0.111777 0.011301 0.182568 0.178383 0.196703 0.00000 6.57137246e-01 2.07823610e+00 1.33163996e+00 3.77335104e+02 -6.17696239e+00 2.23743593e+02 1.63132519e+01 5.44122224e+00 1.72127005e+02 -10.0511 -6.1669 -2.4961 -0.0001 0.0007 0.0009 10.2532 25.0556 30.7095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0931 25.0409 30.6997 39.3220 57.3385 62.0421 68.9493 74.5187 77.9703 91.7022 107.1018 130.1442 142.8910 150.5594 158.0147 162.9552 181.8577 208.6209 229.2253 240.1697 244.4705 282.8535 288.5264 302.4662 311.4795 326.5503 369.1510 394.3619 402.3275 409.3610 430.5995 451.9196 466.5732 495.5235 508.6552 512.9990 527.8704 574.8320 596.5601 617.7688 619.6079 627.7429 651.3561 692.0726 726.9731 727.7125 736.5523 767.9536 771.4608 801.1766 836.4468 847.2838 867.4118 888.3507 901.1215 904.7182 931.3856 936.5548 944.0833 950.6504 954.7729 977.1661 980.9345 1024.9751 1035.6878 1037.9979 1044.1019 1047.3368 1080.6839 1093.1104 1110.7142 1111.1704 1112.6566 1118.1951 1149.1412 1152.2947 1157.8585 1159.2704 1171.4857 1175.9763 1201.2204 1211.2126 1213.0746 1227.2124 1254.3477 1276.4031 1297.0491 1302.0763 1329.0692 1338.1408 1346.7333 1354.7929 1357.4401 1365.6602 1389.1965 1391.8900 1404.8601 1420.1511 1424.8921 1433.1674 1435.8769 1448.6071 1452.5138 1456.9854 1458.3050 1459.3207 1460.5167 1465.3847 1467.3770 1476.3357 1483.4820 1485.1266 1486.0759 1548.0297 1552.4690 1569.2229 1597.3511 1601.2987 2936.8208 2957.8401 2972.9774 2974.5124 2980.7172 2981.2954 2993.9758 3071.4274 3082.2712 3083.4538 3090.0447 3096.8590 3097.5230 3099.1104 3120.5456 3122.9085 3123.8976 3129.2049 3135.4225 3159.2666 3163.5425 3175.4010 3177.1377 5.1172 5.0850 4.0091 4.8190 4.6340 3.3058 2.5126 3.5877 2.6859 2.8610 2.8322 2.4862 1.8114 3.6146 1.2095 1.2718 4.3249 3.2981 4.8868 4.0916 3.7034 5.3929 2.8492 3.0814 6.2030 3.9876 5.4331 5.2977 2.1213 3.4297 6.2306 2.7350 4.0908 5.3142 2.8817 5.7300 5.1624 5.8879 4.0588 6.2345 5.1409 2.7640 4.4433 5.6710 3.5006 1.9360 5.2198 2.4987 4.5126 5.2852 1.5875 1.3758 6.5185 3.7125 1.4621 1.8398 4.2405 8.6374 1.4148 4.9924 2.7906 1.3548 3.8964 2.9043 4.7927 3.1158 2.0474 1.8319 2.0870 1.7246 1.2397 1.2578 1.2468 2.5546 1.4285 1.4152 1.4735 2.8431 1.1342 2.4715 2.0498 1.4582 1.3213 1.9254 1.5354 1.4539 3.8783 1.9404 1.7103 1.7303 1.4440 4.5656 1.5441 1.3742 2.6751 2.0824 2.0296 1.3980 2.1437 1.3186 1.3340 1.1366 1.2195 1.1611 1.0641 1.1341 1.0875 1.7625 1.2365 1.0584 1.0566 2.1846 1.1312 8.2592 5.2461 8.2606 6.0679 6.8533 1.0708 1.0695 1.0317 1.0344 1.0302 1.0665 1.0657 1.1031 1.1048 1.0981 1.0907 1.0974 1.0931 1.0952 1.0894 1.1028 1.1036 1.1047 1.0884 1.0916 1.0926 1.0925 1.1002 0.0003 0.0019 0.0022 0.0044 0.0090 0.0075 0.0070 0.0117 0.0096 0.0142 0.0191 0.0248 0.0218 0.0483 0.0178 0.0199 0.0843 0.0846 0.1513 0.1391 0.1304 0.2542 0.1397 0.1661 0.3546 0.2505 0.4362 0.4854 0.2023 0.3386 0.6807 0.3291 0.5247 0.7688 0.4393 0.8885 0.8475 1.1463 0.8510 1.4019 1.1629 0.6417 1.1107 1.6003 1.0900 0.6041 1.6684 0.8682 1.5824 1.9988 0.6544 0.5819 2.8897 1.7262 0.6995 0.8873 2.1673 4.4637 0.7430 2.6583 1.4988 0.7622 2.2090 1.7977 3.0289 1.9779 1.3151 1.1839 1.4361 1.2142 0.9011 0.9150 0.9095 1.8820 1.1114 1.1071 1.1639 2.2512 0.9171 2.0137 1.7426 1.2604 1.1456 1.7085 1.4234 1.3956 3.8442 1.9382 1.7800 1.8255 1.5431 4.9373 1.6764 1.5100 3.0417 2.3770 2.3601 1.6613 2.5643 1.5957 1.6204 1.4052 1.5158 1.4522 1.3334 1.4229 1.3668 2.2299 1.5687 1.3591 1.3701 2.8389 1.4719 11.6613 7.4496 11.9848 9.1219 10.3537 5.4415 5.5131 5.3725 5.3921 5.3929 5.5852 5.6284 6.1314 6.1839 6.1515 6.1360 6.2008 6.1792 6.1977 6.2503 6.3367 6.3453 6.3731 6.3040 6.4194 6.4427 6.4903 6.5435 0.0322 1.1105 0.5626 0.1491 2.0048 2.0729 1.2590 1.3476 6.1530 8.1702 1.8778 0.5477 5.0330 5.9942 1.3155 0.3302 0.5258 4.0827 0.7469 4.4837 18.0866 8.6024 13.7643 6.8672 1.6848 3.5690 2.7092 21.7269 4.4999 3.3484 1.4134 1.4794 3.7024 7.1883 8.3795 1.6863 1.6580 1.7508 9.4203 1.4557 23.9523 0.6646 9.5178 4.7369 10.3109 23.6181 32.6265 61.2862 6.5153 19.1867 0.0703 0.2382 8.8449 12.0007 8.4442 29.3195 29.0419 87.1056 1.4835 60.1076 9.4936 7.3077 178.8573 28.4180 127.5513 40.6279 8.6312 3.8610 5.6522 7.1046 10.9192 9.8536 5.2195 12.8878 13.0092 12.0432 16.2811 18.5810 18.7126 89.8732 18.6700 15.1375 26.9831 165.7223 77.7438 37.2165 365.2196 22.6225 11.5682 23.0885 8.7644 11.9042 4.1545 20.2940 43.5004 16.2912 250.4473 91.9285 26.9005 16.1235 32.3829 42.7241 0.6645 17.8353 24.5826 16.8190 2.8816 20.9133 62.7571 3.4093 27.4054 239.5554 15.6467 320.8190 37.4550 48.0373 394.2654 8.5812 53.0678 42.4892 58.4965 98.7074 66.6355 34.8854 60.5188 27.1298 16.5852 37.9361 19.3571 4.5243 10.4838 11.9697 32.8284 22.5911 23.5569 13.6084 10.9968 2.1853 34.2182 1.1962 16.3618 8 8 8 8 7 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 1 1 1 1 1 -0.02 0.03 -0.03 0.09 -0.05 -0.07 -0.10 0.03 0.10 0.00 -0.03 0.05 0.01 0.05 -0.11 0.02 0.06 -0.10 0.00 -0.03 0.06 0.01 0.05 -0.10 0.01 0.06 -0.14 0.02 0.05 -0.09 0.02 0.08 -0.12 0.00 0.03 -0.06 0.01 0.00 0.00 0.00 0.02 -0.04 0.02 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