Gaussian 09 GINC-KIMIK2033 CBGUSER 000269067 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:17,16,24,22,23,20,21,8,9,14,15,13,10,11,7,19,12,6,18,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:48OOO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s1s8;s2s9;s7;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s5;s1;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25095.inp" -scrdir="/scratch/" chk=000269067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269067 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 14 42 15 43 18 6 8 9 12 18 41 7 10 13 16 14 25 26 15 27 28 11 29 12 17 13 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 44 23 45 24 46 24 47 48 1.4334 0.9773 1.4326 0.9775 1.2143 1.453 1.488 1.485 1.4332 1.4091 1.023 1.4143 1.4049 1.4008 1.4935 1.5407 1.1151 1.1124 1.5398 1.1165 1.1143 1.3959 1.095 1.4204 1.4957 1.4015 1.0984 1.1041 1.1046 1.1031 1.1115 1.0983 1.1019 1.0988 1.0994 1.0987 1.0999 1.5024 1.4003 1.4004 1.3981 1.0911 1.3976 1.0899 1.3988 1.0894 1.3993 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 8 12 12 18 4 4 7 6 6 13 4 4 4 14 14 25 4 4 4 15 15 27 6 6 11 10 10 12 5 5 11 7 7 12 1 1 1 8 8 31 2 2 2 9 9 33 7 7 7 35 35 36 11 11 11 38 38 39 3 3 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 42 43 8 9 9 18 41 41 7 10 10 13 16 16 14 25 26 25 26 26 15 27 28 27 28 28 11 29 29 12 17 17 11 13 13 12 30 30 8 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 19 19 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 110.5798 110.6321 113.4091 115.7128 115.1038 126.4561 115.8142 117.7141 117.7653 122.7954 119.4055 118.9757 122.1517 118.8727 115.8361 106.5889 109.4456 109.2599 109.4231 105.7918 117.31 108.3169 106.4547 108.8703 109.5989 105.6696 121.9038 119.3487 118.7452 118.5043 119.4209 122.0747 118.8117 121.4063 119.782 121.4163 118.9087 119.6733 109.1835 109.984 102.7387 112.2662 113.0873 109.1531 109.5852 109.6416 102.608 112.8392 111.8992 109.7736 111.1265 111.6302 112.0935 107.4543 107.2295 107.0461 111.6478 111.758 112.0922 108.5962 106.0449 106.3823 123.6921 123.754 112.5527 118.9111 120.4466 120.608 119.5334 120.0839 120.3804 119.5434 120.29 120.1618 120.0746 119.8563 120.0681 120.0699 119.9125 120.0171 120.1673 119.9237 119.9085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 43 43 43 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 41 41 12 12 41 41 4 4 10 10 4 4 7 7 6 6 16 16 6 6 6 13 13 13 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 10 10 17 17 10 10 10 12 12 12 5 5 11 11 3 3 5 5 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 15 15 15 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 31 32 9 33 34 7 10 7 10 14 25 26 14 25 26 15 27 28 15 27 28 11 13 11 13 3 19 3 19 13 16 13 16 11 29 11 29 12 30 12 30 35 36 37 35 36 37 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 12 17 12 17 5 13 5 13 38 39 40 38 39 40 7 30 7 30 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 69.2113 -54.3902 -170.5026 66.532 -57.8299 -174.4396 84.2705 -97.8625 -139.5433 38.3236 47.3133 -74.4658 171.5608 -89.1491 149.0718 35.0984 -82.3604 41.3065 154.5369 53.0835 176.7504 -70.0192 179.8659 -0.1258 -1.6135 178.3949 0.4064 -179.9879 -178.0894 1.5164 178.9598 -1.0352 1.018 -178.977 -177.9834 1.4609 -0.15 179.2943 -0.9686 179.5127 179.0266 -0.4922 -88.7959 31.147 151.2333 91.209 -148.848 -28.7617 172.4514 -65.3093 58.7417 -67.2042 55.0352 179.0862 48.1922 170.4315 -65.5175 169.7279 -67.794 56.6037 46.342 168.8201 -66.7822 -68.7887 53.6894 178.0871 -0.7743 179.3253 179.7782 -0.1223 -179.1648 0.827 0.7329 -179.2753 -120.4124 117.7292 -1.5946 59.6909 -62.1676 178.5086 -179.9684 -0.4532 0.04 179.5552 64.8631 -113.0197 -114.7424 67.3748 -178.5756 0.8643 -0.6962 178.7436 178.3303 -0.875 0.4836 -178.7217 0.4069 -179.9588 -179.0313 0.6031 0.0188 -179.7104 179.2251 -0.5041 0.0896 179.803 -179.5439 0.1694 -0.3041 179.9825 179.4247 -0.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15051 LenP2D= 46311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00233 0.00253 0.00410 0.00674 0.00752 0.00825 0.01081 0.01174 0.01245 0.01254 0.01285 0.01420 0.01497 0.01570 0.01627 0.01707 0.01788 0.01939 0.02004 0.02078 0.02089 0.02091 0.02100 0.02104 0.02107 0.02110 0.02112 0.02121 0.02176 0.02353 0.02586 0.04135 0.04465 0.04631 0.04892 0.04928 0.05361 0.05459 0.05618 0.05893 0.07005 0.07161 0.07245 0.07336 0.09561 0.09961 0.11593 0.11918 0.12930 0.13527 0.13802 0.13902 0.14757 0.15450 0.15827 0.15958 0.15989 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16035 0.16089 0.16237 0.16570 0.21214 0.21538 0.21994 0.22020 0.22194 0.22442 0.23002 0.23145 0.23620 0.23743 0.23766 0.24183 0.24436 0.24976 0.25022 0.25041 0.25631 0.26112 0.28659 0.28910 0.31641 0.31843 0.32130 0.32235 0.32407 0.32528 0.32896 0.33124 0.33218 0.33263 0.33319 0.33516 0.33679 0.33709 0.33749 0.33821 0.33827 0.33925 0.34212 0.34364 0.34624 0.34693 0.34822 0.34851 0.34899 0.34960 0.37183 0.37909 0.38640 0.40597 0.40921 0.41677 0.41752 0.41826 0.42770 0.43362 0.43904 0.44612 0.45291 0.45399 0.45780 0.45851 0.45978 0.48474 0.51813 0.51973 0.53489 0.55032 0.88587 RFO step: Lambda=-2.51589602D-08. 1 2 3 0.00181924 0.00000129 0.00000000 0.00000067 0.00000004 0.00000004 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 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 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 2.78107 1.87172 2.77950 1.87233 2.40493 2.70362 2.79135 2.78712 2.69344 2.63476 1.92967 2.70869 2.69419 2.67126 2.86974 2.93157 2.09071 2.08961 2.93602 2.08617 2.10307 2.66011 2.06934 2.69999 2.87396 2.67717 2.06396 2.09683 2.08249 2.09817 2.08268 2.09529 2.08882 2.08438 2.09540 2.09649 2.08300 2.85327 2.68123 2.68538 2.66392 2.06885 2.66899 2.07408 2.67464 2.07011 2.67228 2.07031 2.07040 1.90591 1.90591 2.11097 2.08995 2.03491 2.25122 2.01017 2.02085 2.12830 2.09467 2.05921 2.07833 2.14048 2.06227 1.99041 1.94092 1.88994 1.88597 1.89479 1.85674 2.03629 1.89746 1.89219 1.88724 1.88153 1.86179 2.14995 2.07775 2.05532 2.06189 2.10058 2.12056 2.05636 2.14133 2.08541 2.13004 2.08968 2.06262 1.93817 1.94582 1.82425 1.91986 1.94019 1.89343 1.93189 1.93357 1.82488 1.93621 1.94253 1.89159 1.96903 1.93633 1.92266 1.87767 1.86420 1.89075 1.95776 1.95867 1.93228 1.88020 1.86474 1.86514 2.15931 2.11605 2.00770 2.04430 2.16066 2.07776 2.10386 2.05939 2.11990 2.10095 2.11081 2.07034 2.09683 2.09181 2.09455 2.09716 2.09096 2.09497 2.08955 2.09804 2.09554 1.20168 -0.94591 -2.98791 1.12714 -1.02830 -3.06254 0.95163 -2.23926 -2.52672 0.56557 1.07680 -1.06107 -3.09511 -1.73819 2.40712 0.37309 -1.71031 0.42839 2.44598 1.10882 -3.03566 -1.01808 -3.10810 0.01917 -0.01555 3.11172 0.07118 -3.08715 -3.02112 0.10373 -3.13462 0.07796 0.05532 -3.01529 -3.12443 0.03730 -0.03021 3.13152 -0.03517 -3.13191 3.03864 -0.05810 -1.48409 0.62414 2.71769 1.72786 -2.44710 -0.35354 3.11027 -1.01046 1.08710 -1.00525 1.15721 -3.02842 1.00170 -3.11902 -1.02147 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0.00039 0.00055 -0.00037 -0.00043 -0.00027 -0.00033 -0.00021 -0.00012 -0.00034 -0.00026 -0.00014 0.00005 -0.00010 0.00001 0.00019 0.00004 0.00000 -0.00008 -0.00008 0.00016 0.00008 0.00007 0.00020 0.00012 0.00012 0.00014 0.00021 0.00007 0.00013 0.00020 0.00006 0.00005 0.00012 -0.00002 -0.00005 -0.00017 0.00001 -0.00011 0.00005 0.00024 0.00018 0.00037 0.00018 0.00021 0.00022 0.00005 0.00008 0.00009 0.00009 0.00000 -0.00011 -0.00020 0.00054 0.00051 0.00063 0.00060 -0.00008 0.00001 -0.00005 0.00004 0.00009 0.00006 0.00006 0.00003 0.00000 -0.00003 -0.00009 -0.00013 -0.00003 -0.00008 0.00000 -0.00006 0.00004 0.00002 0.00007 0.00006 -0.00002 -0.00001 0.00004 0.00005 2.78104 1.87174 2.77946 1.87233 2.40489 2.70347 2.79141 2.78716 2.69340 2.63481 1.92968 2.70871 2.69423 2.67129 2.86978 2.93157 2.09068 2.08959 2.93600 2.08617 2.10302 2.66008 2.06935 2.70001 2.87395 2.67713 2.06395 2.09682 2.08249 2.09819 2.08268 2.09530 2.08881 2.08439 2.09540 2.09651 2.08301 2.85325 2.68123 2.68538 2.66392 2.06886 2.66894 2.07408 2.67461 2.07011 2.67230 2.07031 2.07040 1.90593 1.90593 2.11124 2.09001 2.03470 2.25118 2.01022 2.02084 2.12847 2.09461 2.05910 2.07836 2.14065 2.06206 1.99034 1.94106 1.88981 1.88599 1.89480 1.85676 2.03598 1.89761 1.89221 1.88729 1.88167 1.86178 2.14999 2.07783 2.05520 2.06196 2.10053 2.12054 2.05636 2.14143 2.08530 2.13009 2.08958 2.06267 1.93806 1.94581 1.82436 1.91986 1.94020 1.89342 1.93196 1.93362 1.82495 1.93615 1.94245 1.89155 1.96908 1.93644 1.92254 1.87773 1.86421 1.89063 1.95769 1.95876 1.93227 1.88016 1.86481 1.86509 2.15932 2.11618 2.00756 2.04435 2.16059 2.07777 2.10385 2.05943 2.11987 2.10093 2.11072 2.07046 2.09681 2.09180 2.09457 2.09718 2.09100 2.09492 2.08955 2.09807 2.09550 1.20178 -0.94573 -2.98777 1.12796 -1.02748 -3.06174 0.94969 -2.24111 -2.52830 0.56408 1.07588 -1.06209 -3.09615 -1.73950 2.40571 0.37165 -1.70990 0.42877 2.44643 1.10967 -3.03485 -1.01719 -3.10797 0.01910 -0.01548 3.11159 0.07096 -3.08747 -3.02127 0.10348 -3.13413 0.07860 0.05571 -3.01474 -3.12480 0.03687 -0.03049 3.13119 -0.03538 -3.13203 3.03829 -0.05836 -1.48423 0.62418 2.71758 1.72787 -2.44690 -0.35350 3.11027 -1.01054 1.08702 -1.00509 1.15729 -3.02834 1.00190 -3.11891 -1.02135 3.05670 -1.07250 1.03511 0.91268 3.06667 -1.10891 -1.09411 1.05987 -3.11571 -0.01694 -3.13981 3.10482 -0.01805 -3.11706 0.03857 0.00559 -3.12197 -2.10629 2.05732 -0.02502 1.05466 -1.06492 3.13593 -3.13972 -0.04241 -0.01288 3.08443 0.37540 -2.73278 -2.74982 0.42519 -3.13373 -0.00107 -0.02391 3.10875 3.12799 0.03690 0.02042 -3.07067 0.00958 -3.13468 -3.12276 0.01616 -0.00265 -3.12977 3.08960 -0.03753 0.00850 3.13778 -3.13042 -0.00114 -0.01193 -3.14123 3.11516 -0.01414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008305 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.938076e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 14 42 15 43 18 6 8 9 12 18 41 7 10 13 16 14 25 26 15 27 28 11 29 12 17 13 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 44 23 45 24 46 24 47 48 1.4717 0.9905 1.4708 0.9908 1.2726 1.4307 1.4771 1.4749 1.4253 1.3943 1.0211 1.4334 1.4257 1.4136 1.5186 1.5513 1.1064 1.1058 1.5537 1.104 1.1129 1.4077 1.095 1.4288 1.5208 1.4167 1.0922 1.1096 1.102 1.1103 1.1021 1.1088 1.1054 1.103 1.1088 1.1094 1.1023 1.5099 1.4188 1.421 1.4097 1.0948 1.4124 1.0976 1.4154 1.0955 1.4141 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 6 6 8 12 12 18 4 4 7 6 6 13 4 4 4 14 14 25 4 4 4 15 15 27 6 6 11 10 10 12 5 5 11 7 7 12 1 1 1 8 8 31 2 2 2 9 9 33 7 7 7 35 35 36 11 11 11 38 38 39 3 3 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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121.2409 115.0326 117.1296 123.7965 119.0468 120.5421 117.9943 121.4615 120.3758 120.9406 118.6219 120.1394 119.8516 120.0088 120.1585 119.8034 120.0328 119.7222 120.2086 120.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 43 43 43 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 18 18 41 41 12 12 41 41 4 4 10 10 4 4 7 7 6 6 16 16 6 6 6 13 13 13 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 29 29 10 10 17 17 10 10 10 12 12 12 5 5 11 11 3 3 5 5 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 14 15 15 15 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 18 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 31 32 9 33 34 7 10 7 10 14 25 26 14 25 26 15 27 28 15 27 28 11 13 11 13 3 19 3 19 13 16 13 16 11 29 11 29 12 30 12 30 35 36 37 35 36 37 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 12 17 12 17 5 13 5 13 38 39 40 38 39 40 7 30 7 30 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 68.8511 -54.1966 -171.1946 64.5805 -58.9171 -175.4706 54.5246 -128.3003 -144.7701 32.4049 61.6963 -60.7951 -177.3367 -99.5907 137.918 21.3763 -97.9937 24.5452 140.1444 63.5304 -173.9307 -58.3314 -178.0812 1.0981 -0.8908 178.2885 4.0785 -176.8805 -173.0975 5.9435 -179.6002 4.4666 3.1697 -172.7635 -179.0166 2.1371 -1.7311 179.4226 -2.015 -179.4449 174.101 -3.329 -85.0323 35.7603 155.7121 98.9989 -140.2084 -20.2566 178.2053 -57.8949 62.2861 -57.5964 66.3035 -173.5155 57.3932 -178.707 -58.5259 175.1278 -61.4618 59.3032 52.2849 175.6953 -63.5397 -62.6911 60.7193 -178.5156 -0.9677 -179.888 177.8925 -1.0277 -178.5973 2.1962 0.3099 -178.8966 -120.6917 117.8634 -1.4462 60.425 -61.0198 179.6705 -179.8977 -2.4295 -0.7315 176.7366 21.4778 -156.6057 -157.5893 24.3273 -179.5452 -0.0621 -1.367 178.1161 179.2156 2.1107 1.1667 -175.9382 0.5491 -179.6021 -178.9159 0.933 -0.1501 -179.3181 177.0212 -2.1468 0.4848 179.7802 -179.3638 -0.0683 -0.6824 -179.9789 178.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:17,16,24,22,23,20,21,8,9,14,15,13,10,11,7,19,12,6,18,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:48OOO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s1s8;s2s9;s7;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s5;s1;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670487 0.000000 8.365667 9.366701 0.000000 3.781225 3.790045 6.539511 0.000000 7.515459 7.824219 2.314787 5.702140 0.000000 4.320429 4.468445 5.216943 1.453011 4.249883 0.000000 5.025948 5.814834 4.132576 2.454854 3.759697 1.414344 0.000000 2.424793 4.439952 7.184210 1.488011 6.455317 2.458331 3.224324 0.000000 4.525163 2.429451 7.592759 1.484954 6.494595 2.487684 3.674331 2.508820 0.000000 4.774119 4.241620 5.277330 2.509223 3.724986 1.404871 2.434171 3.401360 2.979080 0.000000 5.776077 5.427891 4.342331 3.791023 2.456364 2.448481 2.837419 4.625936 4.327100 1.395909 0.000000 6.305167 6.583637 2.937739 4.268973 1.433170 2.816834 2.443958 5.062769 5.101156 2.420460 1.420423 0.000000 5.965530 6.728003 2.804453 3.738604 2.472150 2.425284 1.400762 4.478291 4.824692 2.782785 2.441183 1.401496 0.000000 1.433414 4.725139 7.297122 2.566307 6.299302 2.946715 3.813380 1.540653 3.384751 3.352144 4.419794 5.024187 4.757545 0.000000 4.325232 1.432587 8.412927 2.583465 6.982166 3.327502 4.705030 3.072572 1.539817 3.265567 4.585009 5.663048 5.694165 3.306389 0.000000 5.286220 6.557254 4.715730 2.886176 4.963282 2.545395 1.493484 3.376485 4.184577 3.820320 4.330324 3.795444 2.492579 4.330652 5.439557 0.000000 6.629726 5.760756 5.156737 5.005134 2.905453 3.805520 4.332738 5.786940 5.257644 2.497404 1.495732 2.551708 3.826475 5.338124 5.152786 5.825769 0.000000 8.408125 9.080249 1.214257 6.638649 1.409091 5.220666 4.402001 7.336786 7.560297 4.954680 3.792974 2.537613 3.001445 7.275803 8.198685 5.302779 4.305585 0.000000 9.658460 10.207274 2.399727 8.035950 2.422075 6.595590 5.875210 8.731941 8.878165 6.146893 4.852389 3.807950 4.479220 8.548584 9.402090 6.804910 4.962997 1.502354 0.000000 10.865137 10.977925 3.100951 8.918344 3.453773 7.501308 6.733163 9.748233 9.674414 7.085722 5.809899 4.774947 5.356818 9.699736 10.283102 7.570814 5.878037 2.500428 1.400327 0.000000 9.782575 10.702276 3.429717 8.649131 3.085143 7.208594 6.616429 9.187856 9.509173 6.626280 5.299870 4.450415 5.263461 8.774396 9.855010 7.620924 5.171098 2.520023 1.400422 2.432916 0.000000 12.053681 12.130147 4.417854 10.236141 4.648818 8.805009 8.091511 11.047674 10.954001 8.290453 6.961646 6.032840 6.708859 10.910644 11.479801 8.956249 6.817840 3.786321 2.417748 1.398050 2.802571 0.000000 11.091183 11.884019 4.652556 10.003869 4.383638 8.558504 7.995024 10.558437 10.809985 7.903970 6.544920 5.780977 6.634785 10.100061 11.100768 8.998034 6.223059 3.798919 2.417603 2.802609 1.397644 2.425297 0.000000 12.155723 12.548475 5.051733 10.724846 5.024238 9.273325 8.645410 11.412956 11.471238 8.651238 7.279291 6.456701 7.256226 11.090116 11.853262 9.592371 6.968213 4.291282 2.789319 2.423060 2.423102 1.398807 1.399329 0.000000 2.738342 5.490185 6.857689 2.098810 6.487040 2.799736 3.057166 1.115074 3.369201 3.961981 5.012317 5.146213 4.309747 2.179528 4.150764 2.790753 6.308076 7.180266 8.619615 9.629737 9.110874 10.953692 10.501792 11.346389 0.000000 2.590690 4.264911 8.251260 2.133917 7.521603 3.402549 4.216663 1.112361 2.606192 4.288660 5.593979 6.113762 5.524912 2.179622 3.038517 4.190021 6.679824 8.419676 9.819443 10.810069 10.288241 12.116220 11.654942 12.500721 1.776471 0.000000 5.530008 2.576601 7.296102 2.119847 6.153842 2.614373 3.677780 3.446401 1.116498 2.908619 4.081142 4.834574 4.656230 4.285502 2.174781 4.307391 4.947417 7.216400 8.484507 9.154109 9.215730 10.419038 10.474444 11.021793 4.179158 3.673339 0.000000 4.851168 2.762003 8.372859 2.093822 7.461766 3.360316 4.350630 2.808490 1.114279 4.053525 5.389604 6.055875 5.611372 3.943677 2.182594 4.517667 6.362851 8.448738 9.810207 10.565948 10.495240 11.874168 11.812517 12.446220 3.538995 2.504409 1.777700 0.000000 4.692896 3.390407 6.321529 2.741712 4.602070 2.163437 3.424773 3.532876 2.728611 1.094950 2.148858 3.411480 3.877732 3.318335 2.518723 4.704884 2.679248 5.908669 7.000531 7.931947 7.385233 9.072559 8.601924 9.371706 4.337938 4.227107 2.736828 3.839431 0.000000 6.700181 7.764392 2.060690 4.611089 2.705493 3.418030 2.157810 5.258941 5.763225 3.881175 3.436609 2.166752 1.098391 5.602620 6.728074 2.675418 4.715096 2.673617 4.165080 4.948201 5.058803 6.319065 6.405110 6.941417 4.894899 6.289806 5.581421 6.455867 4.976120 0.000000 2.087002 5.379593 6.417152 2.914359 5.433234 2.742366 3.374921 2.209490 3.947633 3.008054 3.795384 4.255930 4.064378 1.104134 3.974496 4.069137 4.734281 6.364061 7.597215 8.799265 7.757649 9.981601 9.080039 10.106001 2.516650 3.111677 4.662101 4.661301 3.220284 4.871121 0.000000 1.993266 4.000866 7.821585 2.879273 6.528126 3.261882 4.393335 2.220010 3.231122 3.281687 4.397591 5.279616 5.262129 1.104607 2.665989 5.115750 5.062618 7.648129 8.841106 9.979025 9.018805 11.143311 10.296047 11.285913 3.124556 2.596636 4.107768 3.885042 2.893058 6.215035 1.799882 0.000000 3.674948 2.081239 9.047718 2.962982 7.689153 3.904255 5.233169 2.904051 2.215061 3.982189 5.317071 6.353160 6.301113 2.973314 1.103112 5.820696 5.901732 8.879596 10.105983 11.066536 10.479315 12.267162 11.743244 12.576754 4.003566 2.596086 3.111544 2.520985 3.274359 7.305433 3.856509 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2.047821 4.305125 8.190454 2.844987 7.074389 3.536764 4.468516 2.203518 3.345675 4.008993 5.157283 5.797198 5.491074 1.102007 2.922243 4.943592 6.055682 8.095310 9.350979 10.565189 9.539048 11.787518 10.879310 11.934695 3.092663 2.515092 4.252490 3.919277 3.843616 6.341044 1.794722 0.000000 3.938866 2.134299 9.285395 2.886406 7.927598 4.000838 5.282074 2.927035 2.208960 4.270998 5.631685 6.583174 6.416762 3.064446 1.110303 5.796247 6.336338 9.100783 10.356976 11.581382 10.527348 12.804708 11.862711 12.937111 4.011044 2.564705 3.099692 2.524006 3.678836 7.388403 3.854185 2.351628 0.000000 4.812519 2.047673 8.362891 2.872839 6.686653 3.389156 4.806818 3.561025 2.207369 3.060085 4.281389 5.455782 5.646294 3.560239 1.102107 5.753417 4.718041 7.970694 9.098195 10.385694 9.123046 11.527794 10.407660 11.541443 4.618894 3.706767 2.544349 3.100995 2.188617 6.710879 3.877892 2.842353 1.794188 0.000000 4.121672 7.153297 5.307572 3.333219 5.573294 3.113739 2.200336 2.988161 4.752975 4.415112 4.979159 4.442663 3.136545 3.608445 5.834562 1.108781 6.485771 5.913781 7.396684 8.148998 8.241837 9.536166 9.617298 10.202940 2.097386 3.844773 5.196404 5.007309 5.251072 3.238735 3.307138 4.632682 5.842882 5.990802 0.000000 4.911810 6.341804 5.760702 2.747782 5.798004 2.778380 2.174395 2.922638 3.861287 4.131557 4.876570 4.557498 3.355080 4.153561 5.244407 1.105357 6.362419 6.284045 7.790442 8.528105 8.664636 9.931719 10.051640 10.625377 2.250792 3.517880 4.131422 3.896039 4.868530 3.647371 4.150083 4.985066 5.443891 5.609649 1.786524 0.000000 5.826903 7.766490 4.301809 4.044608 4.940120 3.456321 2.162724 4.259621 5.293836 4.573554 4.822523 3.998152 2.605317 5.106922 6.609332 1.103009 6.310029 5.068574 6.552455 7.117503 7.592333 8.526118 8.928299 9.344591 3.509459 5.069199 5.394030 5.535713 5.548397 2.357155 4.729083 6.019437 6.872652 6.747922 1.775790 1.790360 0.000000 8.532344 6.762621 5.155456 5.709624 2.898028 4.545266 4.917503 6.958554 5.883307 3.290766 2.194366 2.918423 4.244444 7.106385 6.258150 6.377298 1.108839 4.152045 4.636622 5.878010 4.408766 6.727560 5.494384 6.565070 7.384228 7.757658 5.168185 6.857648 3.496658 4.985963 6.495887 7.051431 7.165581 5.548713 7.082328 6.800891 6.642871 0.000000 7.776257 6.911637 5.214889 5.696806 2.902424 4.532918 4.930338 6.685717 6.074816 3.275412 2.195455 2.923385 4.258136 6.443344 6.185191 6.433148 1.109412 4.173127 4.620899 6.020055 4.141524 6.837475 5.262252 6.520166 7.149897 7.564438 5.641298 7.152579 3.461234 5.018921 5.690364 6.333601 6.906535 5.293680 6.886206 7.022259 6.816121 1.791495 0.000000 7.516351 5.392332 6.251740 4.941494 3.975036 4.054079 4.878907 6.118845 4.915390 2.628603 2.171106 3.481359 4.628857 6.085501 4.913544 6.374611 1.102278 5.356894 6.012813 7.350470 5.701680 8.242653 6.816694 8.012291 6.766155 6.815935 4.343903 5.972086 2.327907 5.588940 5.603821 5.802069 5.786147 4.057359 6.935463 6.697569 6.915544 1.775606 1.776335 0.000000 8.477731 8.257145 3.221036 6.195225 1.021140 4.795495 4.551783 7.184934 6.856365 3.949387 2.549250 2.076639 3.371649 7.205769 7.425538 5.872428 2.403897 2.055568 2.520324 3.867081 2.520543 4.838406 3.851163 4.835265 7.328693 8.169712 6.353528 7.808246 4.630330 3.715769 6.349858 7.423360 8.152949 6.746340 6.448261 6.601355 5.884268 2.250068 2.262703 3.498558 0.000000 0.990473 6.780111 8.174092 4.112065 7.862800 4.670536 4.784971 2.745546 5.176663 5.697274 6.627834 6.665736 5.825243 2.026243 5.391808 4.455575 7.856625 8.484961 9.834893 10.822510 10.308878 12.112511 11.657131 12.499920 2.544728 3.097476 6.121156 5.385023 6.009425 6.260025 2.380760 2.878475 4.755709 5.555732 3.584825 4.616628 5.351830 8.783606 8.050247 7.937612 8.501697 0.000000 6.203957 0.990792 10.356568 4.107820 8.879776 5.150019 6.465135 4.666776 2.705999 5.207625 6.502638 7.584325 7.544531 5.293630 2.025738 6.986726 6.987047 10.107882 11.315726 12.493684 11.489373 13.687346 12.780699 13.822521 5.617444 4.143587 2.974850 2.535972 4.448323 8.536632 6.010294 4.712401 2.397776 2.881614 7.331792 6.388630 7.945687 7.547974 7.784662 6.274337 8.997170 6.932472 0.000000 11.001780 11.964741 2.505342 9.075952 3.976387 7.705596 6.692446 9.802550 10.049100 7.515668 6.355885 5.103886 5.330883 10.023512 11.010262 7.249218 6.714536 2.648221 2.160997 1.094787 3.428815 2.190148 3.918669 3.449841 9.463924 10.831335 9.612077 10.757869 8.467381 4.631917 9.109857 10.613498 11.629149 10.556903 7.752905 8.100870 6.582709 6.353061 6.601869 7.808204 4.373745 10.650132 12.530652 0.000000 9.745338 9.940696 4.053476 7.990004 2.687143 6.607275 6.314124 8.829868 8.699099 5.740262 4.373167 3.918032 5.069683 8.589934 9.091625 7.562829 3.881159 2.842822 2.197222 3.450469 1.097554 3.921766 2.164381 3.433783 8.960340 9.854865 8.264883 9.699581 6.316987 5.193194 7.620908 8.768361 9.745068 8.288076 7.971906 8.408448 7.514115 3.754290 3.184830 4.838689 2.055907 9.744204 10.750464 4.343444 0.000000 13.217984 13.955494 4.907877 11.348403 5.830841 9.938626 9.052848 12.123976 12.239473 9.533845 8.235690 7.163620 7.653485 12.220668 13.076060 9.725092 8.213941 4.672756 3.446562 2.173604 3.920898 1.095457 3.440420 2.180401 11.861008 13.168476 11.732800 13.018952 10.378754 7.060495 11.252551 12.719703 13.741678 12.507127 10.203238 10.584670 9.098779 7.719035 7.907276 9.272807 5.858257 12.908096 14.597661 2.526451 5.017065 0.000000 12.155458 12.222387 5.825647 10.459253 5.005560 9.073320 8.738764 11.312212 11.115620 8.166613 6.783202 6.335646 7.437545 11.037169 11.465427 9.924292 6.080201 4.757294 3.449011 3.919725 2.175587 3.440783 1.095563 2.179619 11.424544 12.337238 10.614891 12.116697 8.672541 7.407583 10.048295 11.187695 12.147361 10.620754 10.335026 10.783671 9.758985 5.733538 5.355709 6.920060 4.370220 12.135836 13.058806 5.013929 2.482943 4.347307 0.000000 13.711982 14.060146 6.160035 11.925299 6.212132 10.496692 9.884742 12.761635 12.687389 9.793206 8.399703 7.636751 8.485502 12.647115 13.264593 10.841456 7.956616 5.444934 3.936995 3.441479 3.442212 2.182671 2.180007 1.095608 12.693229 13.811921 12.152046 13.598229 10.457431 8.158740 11.642774 12.959707 13.958880 12.528168 11.289815 11.719324 10.428412 7.465609 7.414801 8.905891 5.852821 13.546807 14.821035 4.359532 4.334396 2.514490 2.511356 0.000000 0.4940469 0.0872358 0.0804096 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14849 LenP2D= 45555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.70101714185 -1071.71827952307 -0.017262381218 -1072.01459500857 -0.296315485506 -1071.96472169959 0.049873308979 -1072.14919110927 -0.184469409675 -1072.16480895738 -0.015617848109 -1072.16570481083 -0.000895853448 -1072.16591294291 -0.000208132086 -1072.16592907264 -0.000016129732 -1072.16594355389 -0.000014481246 -1072.16594321230 0.000000341594 -1072.16594412444 -0.000000912149 -1072.16594422281 -0.000000098364 -1072.16594427511 -0.000000052305 -1072.16594428019 -0.000000005073 -1072.16594428049 -0.000000000298 -1072.16594428047 0.000000000013 -1072.16594428052 -0.000000000049 -1072.16594428 18 1.067837047328e+03 -6.466035639239e+03 2.342869032211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84737339e-01 -4.86060008e-01 -3.38849716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018454914 -0.014739477 0.012061871 0.002395424 -0.004793356 -0.024923751 0.006659741 0.058062621 0.045825995 -0.001306660 -0.011310015 -0.007474265 0.006087900 0.000308915 0.000989432 0.012299128 0.013562920 0.004152729 -0.001796458 -0.002125918 -0.000824854 -0.002628986 0.015209133 0.000667558 -0.004286560 0.009868060 0.005131028 0.003858705 -0.001188152 -0.004649154 -0.001026510 0.000260952 -0.000769802 -0.011802163 -0.005709479 -0.001578552 -0.005452326 0.009918718 0.010134325 -0.001471228 -0.001970598 -0.007028999 -0.006680061 -0.006668329 0.001086842 0.006315904 0.011105368 0.001863379 -0.002429891 -0.006648140 -0.006042503 -0.002776252 -0.056696605 -0.046542795 0.010458560 0.004455623 0.001161808 -0.001280647 0.008751846 -0.001823729 0.004895224 -0.006522160 0.001768863 -0.005964365 0.007387246 -0.004870569 -0.003686411 -0.009761249 0.002947330 -0.010478282 -0.004875848 -0.001876207 0.001616099 -0.004737602 0.000968597 -0.003856412 -0.002103332 -0.001427906 0.002578854 -0.005428812 0.004744442 0.001094026 -0.003153680 -0.001699081 -0.006051868 0.000888640 0.001357445 0.002951517 -0.003502764 -0.004072728 -0.004323685 0.002569071 -0.004134970 -0.003914899 0.004361154 -0.001861069 -0.000222896 -0.001168481 0.006903019 0.009026415 0.003838708 0.005011241 0.001917288 -0.000806940 0.006387832 0.002702453 -0.002318861 -0.001008959 -0.004445346 0.000242462 0.000975933 -0.005364900 0.000459310 -0.003913046 -0.004932202 -0.004912651 0.001883435 0.002444138 0.000433181 0.000271407 -0.002794592 0.001601128 0.001454749 -0.002206642 0.004396290 0.009673960 0.008982826 0.006267001 -0.001106243 0.001331633 0.002471780 -0.000378611 0.002963487 -0.002165006 0.002006478 -0.002774501 0.002255509 -0.002127286 -0.001339622 -0.003945584 0.001422071 -0.003739874 -0.001422596 -0.000716686 0.058062621 0.010433820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.19152943586 -1072.19157275385 -0.000043317985 -1072.19157107925 0.000001674596 -1072.19157321870 -0.000002139450 -1072.19157325274 -0.000000034036 -1072.19157326689 -0.000000014157 -1072.19157326852 -0.000000001626 -1072.19157326863 -0.000000000108 -1072.19157326862 0.000000000005 -1072.19157327 9 1.066848050996e+03 -6.400043479035e+03 2.310325044319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 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AuxInfo=1/0/N:17,16,24,22,23,20,21,8,9,14,15,13,10,11,7,19,12,6,18,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:48OOO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s1s8;s2s9;s7;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s5;s1;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269067 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:17,16,24,22,23,20,21,8,9,14,15,13,10,11,7,19,12,6,18,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:48OOO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s1s8;s2s9;s7;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s5;s1;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13656.inp" -scrdir="/scratch/" chk=000269067-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269067 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000227 0.000049 0.072383 0.021478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.738662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.6788476686 288 672 288 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 304.21489999999983 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2.397777 2.881614 7.331792 6.388630 7.945687 7.547975 7.784662 6.274337 8.997170 6.932472 0.000000 11.001781 11.964741 2.505342 9.075952 3.976387 7.705597 6.692447 9.802550 10.049100 7.515668 6.355886 5.103886 5.330884 10.023512 11.010263 7.249219 6.714537 2.648221 2.160998 1.094787 3.428815 2.190148 3.918670 3.449841 9.463924 10.831335 9.612078 10.757869 8.467382 4.631917 9.109857 10.613498 11.629149 10.556903 7.752905 8.100871 6.582709 6.353061 6.601870 7.808204 4.373746 10.650132 12.530653 0.000000 9.745338 9.940696 4.053476 7.990005 2.687143 6.607275 6.314125 8.829868 8.699099 5.740262 4.373168 3.918031 5.069683 8.589934 9.091624 7.562829 3.881159 2.842822 2.197221 3.450469 1.097554 3.921765 2.164381 3.433783 8.960340 9.854865 8.264883 9.699581 6.316986 5.193193 7.620908 8.768361 9.745068 8.288076 7.971907 8.408448 7.514115 3.754290 3.184830 4.838689 2.055907 9.744204 10.750464 4.343444 0.000000 13.217985 13.955494 4.907877 11.348403 5.830841 9.938626 9.052848 12.123976 12.239473 9.533845 8.235690 7.163620 7.653486 12.220668 13.076060 9.725092 8.213941 4.672757 3.446562 2.173604 3.920897 1.095458 3.440420 2.180401 11.861008 13.168477 11.732800 13.018952 10.378754 7.060495 11.252551 12.719702 13.741678 12.507127 10.203238 10.584670 9.098779 7.719034 7.907276 9.272807 5.858257 12.908095 14.597662 2.526451 5.017065 0.000000 12.155457 12.222386 5.825647 10.459252 5.005560 9.073320 8.738764 11.312211 11.115620 8.166612 6.783202 6.335645 7.437545 11.037168 11.465426 9.924292 6.080201 4.757294 3.449010 3.919724 2.175586 3.440783 1.095562 2.179619 11.424544 12.337238 10.614891 12.116697 8.672540 7.407583 10.048294 11.187695 12.147360 10.620753 10.335026 10.783671 9.758984 5.733537 5.355709 6.920060 4.370219 12.135836 13.058805 5.013929 2.482942 4.347307 0.000000 13.711982 14.060146 6.160035 11.925300 6.212132 10.496692 9.884743 12.761635 12.687389 9.793206 8.399704 7.636751 8.485502 12.647115 13.264593 10.841456 7.956616 5.444935 3.936996 3.441479 3.442212 2.182671 2.180007 1.095609 12.693229 13.811922 12.152046 13.598229 10.457432 8.158740 11.642774 12.959707 13.958880 12.528168 11.289816 11.719324 10.428412 7.465609 7.414801 8.905891 5.852821 13.546807 14.821035 4.359532 4.334396 2.514490 2.511357 0.000000 C19H24N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:17,16,24,22,23,20,21,8,9,14,15,13,10,11,7,19,12,6,18,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:48OOO1NNC3C3CCC3C3C3C3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s6;s10;s5s11;s7s12;s1s8;s2s9;s7;s11;s3s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s5;s1;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4940470 0.0872358 0.0804096 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= 18528 NPrTT= 94104 LenC2= 14849 LenP2D= 45555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 269 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.74379692714 -1071.88492184549 -0.141124918344 -1071.97681797713 -0.091896131643 -1071.15271215695 0.824105820181 -1072.11991653535 -0.967204378399 -1072.18545276834 -0.065536232989 -1072.19124310820 -0.005790339859 -1072.19142640887 -0.000183300676 -1072.19159915618 -0.000172747308 -1072.19161343802 -0.000014281836 -1072.19162282452 -0.000009386501 -1072.19162138706 0.000001437460 -1072.19162335814 -0.000001971080 -1072.19162334640 0.000000011738 -1072.19162340095 -0.000000054547 -1072.19162340384 -0.000000002896 -1072.19162340394 -0.000000000098 -1072.19162340393 0.000000000017 -1072.19162340395 -0.000000000027 -1072.19162340 19 1.066847607027e+03 -6.400042821953e+03 2.310324743853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049351. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.06D+03 2.29D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.89D+02 2.97D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.12D-01 8.18D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.55D-04 7.28D-04. 92 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.74D-08 1.55D-05. 8 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.19D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.37D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.405 4.092 222.146 9.443 28.034 147.438 680.488 -7.730 446.633 14.916 87.289 253.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5244.900S 2018-02-28T20:42:58.000+01:00 -18.76754 -18.76440 -18.73404 -14.04168 -14.01367 -10.00463 -9.94919 -9.94453 -9.94410 -9.93821 -9.93518 -9.93265 -9.92769 -9.92398 -9.91965 -9.91894 -9.91762 -9.91612 -9.91293 -9.90937 -9.90674 -9.89960 -9.89113 -9.88960 -0.94700 -0.93320 -0.92962 -0.86288 -0.85822 -0.78842 -0.76967 -0.71754 -0.70152 -0.69143 -0.68622 -0.67870 -0.65748 -0.64213 -0.60323 -0.59397 -0.57921 -0.56517 -0.55358 -0.54950 -0.52307 -0.51454 -0.49093 -0.47130 -0.46231 -0.45952 -0.44273 -0.44212 -0.43204 -0.41364 -0.41212 -0.40933 -0.40060 -0.39833 -0.39154 -0.38411 -0.37896 -0.37612 -0.37170 -0.36960 -0.36381 -0.35800 -0.35423 -0.35108 -0.34186 -0.33479 -0.33308 -0.32400 -0.32021 -0.31065 -0.31045 -0.30704 -0.30072 -0.28832 -0.28190 -0.26917 -0.23911 -0.23628 -0.23483 -0.22683 -0.21304 -0.20720 -0.20282 -0.15866 -0.07795 -0.04933 -0.03130 -0.02410 0.01482 0.02178 0.03238 0.04300 0.06786 0.07409 0.09016 0.09147 0.09568 0.09785 0.10411 0.10744 0.11157 0.12075 0.12187 0.12371 0.13156 0.13190 0.13921 0.13991 0.14311 0.14845 0.15240 0.15452 0.15487 0.15970 0.16431 0.17232 0.17370 0.17985 0.18997 0.19610 0.20038 0.20378 0.20857 0.20908 0.21532 0.21755 0.23393 0.23968 0.24166 0.24531 0.25239 0.25914 0.26138 0.26521 0.26862 0.27516 0.28187 0.28668 0.29030 0.29607 0.30226 0.31129 0.31778 0.31866 0.32512 0.32773 0.33446 0.34082 0.34379 0.34915 0.35707 0.35874 0.36311 0.36936 0.37436 0.37711 0.37838 0.38643 0.39025 0.39366 0.39705 0.39878 0.40208 0.40696 0.41139 0.41720 0.41948 0.42645 0.43108 0.43766 0.44828 0.45094 0.45934 0.46134 0.47001 0.48418 0.49101 0.49647 0.51200 0.52219 0.53113 0.53989 0.55500 0.56191 0.57088 0.58011 0.59512 0.60574 0.61762 0.62484 0.63397 0.63902 0.64613 0.65402 0.66025 0.67405 0.69558 0.70546 0.71231 0.72581 0.73944 0.75296 0.76677 0.80197 0.80677 0.81035 0.81844 0.84397 0.85368 0.86240 0.87410 0.87833 0.89249 0.89988 0.91589 0.92918 0.93117 0.94204 0.95412 0.95943 0.96787 0.97179 0.99242 0.99982 1.00217 1.02129 1.03250 1.04137 1.05864 1.07077 1.07878 1.08590 1.09940 1.10818 1.12160 1.13041 1.13707 1.14239 1.15597 1.16235 1.16449 1.17094 1.20312 1.21400 1.24658 1.25344 1.26055 1.28520 1.30463 1.35291 1.37017 1.39512 1.41246 1.43401 1.45285 1.48228 1.59764 1.63774 1.66969 1.73868 22.28293 22.33749 22.48856 22.49284 22.49699 22.54467 22.56863 22.58657 22.59424 22.62501 22.63639 22.64403 22.65062 22.65978 22.66953 22.69492 22.76083 22.76713 22.82835 31.51216 31.58095 41.46888 41.48449 41.56942 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.434660 -0.434307 -0.272613 -0.199290 -0.481711 0.288922 0.373890 -0.416508 -0.469569 -0.556896 0.276784 0.331937 -0.554809 -0.328736 -0.321367 -0.849155 -0.859199 0.131479 0.243048 -0.344373 -0.358848 -0.224417 -0.238387 -0.229231 0.232300 0.225404 0.252981 0.217587 0.235014 0.311181 0.213393 0.223343 0.199190 0.227681 0.213946 0.236757 0.245541 0.231193 0.224097 0.249503 0.333986 0.336133 0.335461 0.274586 0.213834 0.232535 0.229478 0.232888 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.098526 -0.098846 -0.272613 -0.199290 -0.147725 0.288922 0.373890 0.041196 0.000998 -0.321881 0.276784 0.331937 -0.243627 0.108001 0.105504 -0.152911 -0.154406 0.131479 0.243048 -0.069787 -0.145014 0.008118 -0.008909 0.003657 0.00000 1.87293915e-01 6.30377142e-01 -1.20334279e-01 4.22404508e+02 4.09231955e+00 2.22145612e+02 9.44263160e+00 2.80338578e+01 1.47438400e+02 -7.9214 -0.0009 -0.0003 0.0005 1.1970 3.6076 16.9779 21.4761 30.1228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9104 21.4718 30.0664 44.8699 46.5273 61.5842 73.1904 77.3416 98.2930 109.5847 139.7942 148.8597 161.0040 179.8047 199.2011 218.7418 219.4238 246.7044 251.3838 264.5740 272.2312 284.8383 296.0947 308.9821 313.8343 345.0193 374.4588 381.7925 402.8629 416.2772 421.5125 449.3031 457.1642 483.4194 498.6827 547.8639 588.9871 613.0630 623.0561 652.8903 659.4697 684.5396 690.4389 702.4727 725.1338 741.1469 785.7067 788.9806 797.9253 816.1606 853.2972 865.4164 876.7402 931.3885 933.2645 948.8250 955.5519 962.4632 982.2388 988.8705 996.1202 1004.8477 1010.6473 1016.4285 1021.1424 1026.4225 1039.5520 1043.8452 1045.7951 1058.4958 1083.1625 1090.5189 1123.6222 1125.6584 1173.4181 1173.7220 1187.3449 1190.6014 1218.1919 1247.6243 1253.2099 1281.8822 1289.1533 1297.3799 1303.1845 1307.5687 1316.9038 1344.0425 1351.9402 1364.4002 1373.0492 1375.9216 1382.1347 1385.7484 1392.2452 1397.6510 1413.8706 1431.8800 1451.5699 1458.1214 1464.1232 1474.7625 1478.0579 1479.9506 1480.8001 1484.1165 1491.6564 1497.6781 1519.7385 1571.5826 1581.2799 1604.9865 1609.2162 1626.2064 2933.0690 2952.3512 2960.6901 2967.2874 2978.5784 2991.8578 3020.4116 3041.7912 3048.7715 3060.2952 3085.5649 3086.0007 3086.1072 3090.4513 3113.2621 3131.7757 3142.7849 3144.6831 3158.3719 3170.0422 3175.3616 3541.8178 3559.6120 3564.3939 4.5843 5.6866 3.8882 4.9504 6.1773 5.3660 4.7758 3.3971 2.9812 3.3126 2.2573 3.9813 3.2137 1.7393 1.6919 3.5173 3.3507 2.7499 1.2080 2.5271 3.1192 1.6768 2.0560 1.9103 3.0377 2.6338 3.8952 3.7208 2.8171 4.8907 4.7191 3.3069 3.9243 4.4950 4.2897 4.0386 3.9549 4.3466 1.5738 3.5376 3.6617 5.1198 4.6792 1.5554 4.4268 3.4892 1.4690 1.8113 1.3270 2.8290 1.2685 1.4231 5.2714 1.4196 1.3654 2.7707 4.1362 4.2134 1.4345 5.0171 1.8121 1.3450 3.4106 1.7922 2.4540 2.6044 1.5291 1.6903 1.5870 2.5541 1.6157 1.8432 1.9938 1.7537 1.2055 2.0009 1.7916 1.1431 2.1107 2.4204 2.0713 1.4021 1.4514 1.5179 1.1421 1.2336 1.3498 1.3092 1.2561 2.4247 1.4507 1.5142 3.1158 3.0946 1.3280 1.3397 3.2583 2.2256 1.5597 1.0941 1.1690 1.0905 1.3545 1.3723 1.0786 1.1020 1.0992 1.5253 2.8454 7.1997 4.1691 5.5853 6.0449 5.9231 1.0702 1.0401 1.0416 1.0676 1.0664 1.0611 1.0976 1.0918 1.0984 1.0898 1.0985 1.0984 1.0953 1.1003 1.0875 1.0867 1.0899 1.0919 1.0956 1.1004 1.0922 1.0754 1.0663 1.0663 0.0008 0.0015 0.0021 0.0059 0.0079 0.0120 0.0151 0.0120 0.0170 0.0234 0.0260 0.0520 0.0491 0.0331 0.0396 0.0992 0.0950 0.0986 0.0450 0.1042 0.1362 0.0802 0.1062 0.1075 0.1763 0.1847 0.3218 0.3196 0.2694 0.4993 0.4940 0.3933 0.4832 0.6189 0.6285 0.7142 0.8084 0.9625 0.3600 0.8885 0.9383 1.4135 1.3142 0.4522 1.3715 1.1292 0.5343 0.6643 0.4978 1.1103 0.5442 0.6280 2.3874 0.7256 0.7007 1.4697 2.2252 2.2996 0.8155 2.8905 1.0594 0.8002 2.0525 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