Gaussian 09 GINC-KIMIK2070 CBGUSER 000218453 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2514999999998 0 1 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19284.inp" -scrdir="/scratch/" chk=000218453.chk nprocshared=4 mem=3GB #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 000218453 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 2 5 7 9 4 8 20 6 8 10 11 12 13 9 26 14 27 15 28 16 29 17 30 18 31 18 32 19 33 19 34 35 36 21 22 23 37 24 38 25 39 25 40 41 1.374 1.4038 1.4454 1.3512 1.2583 1.4109 1.4448 1.4617 1.4154 1.4048 1.4056 1.4049 1.4051 1.444 1.0812 1.3973 1.0915 1.3962 1.0898 1.3963 1.0907 1.3966 1.0922 1.3983 1.0893 1.3994 1.0891 1.3992 1.0902 1.3987 1.0902 1.0889 1.0891 1.4086 1.4066 1.3954 1.0906 1.3962 1.091 1.3997 1.0892 1.3988 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 3 1 1 6 5 5 10 1 1 12 3 3 5 2 2 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 4 4 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 7 7 9 8 20 6 8 8 10 11 11 12 13 13 5 9 9 8 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 18 32 32 19 33 33 19 34 34 15 35 35 17 36 36 21 22 22 23 37 37 24 38 38 25 39 39 25 40 40 24 41 41 111.7348 119.697 128.5524 106.7718 117.112 117.2156 125.3383 105.4358 129.2051 119.3743 120.6413 119.965 119.6231 119.1933 121.1789 122.8767 131.1169 106.0057 110.0485 123.5782 126.3732 119.7992 119.8167 120.3785 119.8048 120.097 120.0972 118.9009 120.7981 120.301 118.9392 120.3297 120.7255 120.2027 119.7506 120.046 120.2023 119.8174 119.9798 120.4659 119.5413 119.9919 120.423 119.554 120.0229 120.0214 120.0149 119.963 120.0842 119.948 119.9671 114.7396 124.7782 120.4269 119.3721 119.8684 120.7594 119.4538 119.999 120.5471 120.3366 119.7453 119.9179 120.2862 119.7409 119.9729 120.1234 119.9052 119.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 2 2 7 7 2 2 5 5 1 1 8 4 4 3 3 1 1 8 8 1 1 6 6 5 5 11 11 5 5 10 10 1 1 13 13 1 1 12 12 3 3 5 5 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 4 4 22 22 4 4 21 21 20 20 37 37 20 20 38 38 21 21 39 39 22 22 40 40 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 5 5 5 5 7 7 7 7 9 9 4 8 8 20 20 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 9 6 8 6 8 12 13 12 13 8 26 20 5 9 21 22 10 11 10 11 3 9 3 9 14 27 14 27 15 28 15 28 16 29 16 29 17 30 17 30 2 26 2 26 18 31 18 31 18 32 18 32 19 33 19 33 19 34 19 34 15 35 15 35 14 35 14 35 17 36 17 36 16 36 16 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 41 -0.3935 178.2803 -177.8712 0.597 3.602 -177.9298 -138.9074 40.3089 39.5172 -141.2665 0.0259 -179.9107 -179.5214 178.8847 -0.7817 -160.3174 22.3896 -132.177 49.4248 49.7286 -128.6695 179.7174 -0.544 -1.8952 177.8433 -179.1725 -0.0325 -0.7634 178.3766 179.0535 -0.5899 0.6647 -178.9787 -179.7397 0.3678 1.06 -178.8326 -179.9749 -0.832 -0.7712 178.3717 -179.9559 -0.0216 0.3355 -179.7301 0.3236 -179.9918 -178.8115 0.8731 -0.1258 -179.8895 179.5176 -0.2461 -0.5858 179.7438 179.3073 -0.3631 0.0044 179.907 -179.135 0.7676 0.2153 179.9132 -179.4683 0.2296 -0.3148 179.9871 179.4486 -0.2495 -0.1612 -179.8541 179.5077 -0.1852 0.4575 -179.8497 -179.4446 0.2482 -177.7383 2.2434 -0.3168 179.6649 177.2154 -2.6946 0.0668 -179.8432 0.3263 -179.8222 -179.6552 0.1963 0.1755 -179.8474 -179.915 0.0621 -0.0873 179.8127 -179.9385 -0.0385 -0.167 179.9331 179.856 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13754 LenP2D= 43069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.01030 0.01168 0.01527 0.01543 0.01603 0.01655 0.01779 0.01788 0.01854 0.01986 0.02004 0.02034 0.02053 0.02059 0.02071 0.02072 0.02077 0.02082 0.02100 0.02101 0.02102 0.02103 0.02104 0.02107 0.02111 0.02112 0.02113 0.02118 0.02120 0.02121 0.02122 0.02122 0.02128 0.02216 0.02298 0.03644 0.05441 0.14923 0.15936 0.15996 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16014 0.16039 0.21582 0.21925 0.22000 0.22001 0.22004 0.22005 0.22389 0.23033 0.23479 0.23545 0.23831 0.24551 0.24905 0.24956 0.24980 0.25015 0.25732 0.30906 0.32284 0.34560 0.34651 0.34718 0.34740 0.34787 0.34796 0.34801 0.34890 0.34904 0.34908 0.34915 0.34916 0.34933 0.34961 0.35085 0.35889 0.36301 0.37025 0.38470 0.39463 0.41033 0.41246 0.41373 0.41617 0.41652 0.41713 0.42220 0.42515 0.44438 0.44747 0.45034 0.45175 0.45222 0.45395 0.45741 0.45758 0.45913 0.45942 0.46211 0.46280 0.49085 0.51197 0.53153 0.64257 RFO step: Lambda=-3.90056489D-07. 1 2 0.00088071 0.00000094 0.00000045 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.68121 2.63299 2.71717 2.55263 2.48537 2.64576 2.70829 2.78565 2.69524 2.68753 2.68984 2.67535 2.67459 2.71977 2.05448 2.66622 2.06665 2.66408 2.06890 2.66641 2.06606 2.66572 2.06560 2.67223 2.07023 2.67423 2.07007 2.67255 2.06974 2.67320 2.06984 2.07041 2.06967 2.68413 2.69275 2.66561 2.06934 2.65917 2.06821 2.67369 2.06999 2.68162 2.07118 2.07069 1.95923 2.04061 2.27967 1.82568 1.99243 1.99149 2.19829 1.83978 2.24070 2.08981 2.11767 2.07477 2.10983 2.06778 2.10458 2.14823 2.28498 1.84865 1.95116 2.10274 2.22928 2.10199 2.08066 2.10054 2.10249 2.09264 2.08791 2.08346 2.10025 2.09943 2.08483 2.07923 2.11903 2.10032 2.08744 2.09543 2.09981 2.08704 2.09632 2.10340 2.08281 2.09688 2.10239 2.08465 2.09614 2.08688 2.09885 2.09745 2.08735 2.09760 2.09820 2.00878 2.18212 2.09221 2.09729 2.06313 2.12276 2.08693 2.07302 2.12321 2.09377 2.09328 2.09613 2.10338 2.09095 2.08884 2.09277 2.09625 2.09415 -0.01815 3.04115 -3.02429 0.02320 0.21401 -3.02169 -2.43479 0.65916 0.60641 -2.58282 0.00548 -3.14101 -3.11443 -3.11656 0.08836 -3.06435 0.09034 -2.50494 0.68353 0.75248 -2.34224 -3.11030 -0.01845 -0.06590 3.02595 -3.11228 0.02917 -0.01641 3.12504 3.10863 -0.01440 0.01352 -3.10951 3.12298 -0.00802 0.03003 -3.10097 -3.11772 0.00888 -0.02362 3.10298 3.09466 -0.04159 0.00823 -3.12802 0.00710 -3.13393 -3.13435 0.00781 -0.00129 -3.13575 3.12179 -0.01266 -0.01542 3.14083 3.11558 -0.01135 0.00250 -3.14062 -3.12375 0.01632 0.00534 -3.14112 -3.13682 -0.00009 -0.00823 3.13822 3.12618 -0.01055 -0.00535 -3.13676 3.12147 -0.00995 0.01188 -3.13989 -3.12817 0.00324 -3.13652 0.00674 -0.00730 3.13597 3.13290 -0.00019 0.00498 -3.12811 0.00464 -3.13969 -3.13868 0.00017 -0.00006 -3.13680 3.13278 -0.00397 0.00029 3.13732 -3.13855 -0.00153 -0.00259 -3.13962 3.13416 -0.00287 0.00001 0.00002 -0.00001 0.00003 0.00019 0.00012 0.00014 0.00004 -0.00003 0.00004 0.00005 0.00001 0.00004 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00002 0.00006 0.00002 0.00005 0.00000 0.00005 0.00002 0.00005 0.00002 0.00004 0.00001 0.00006 0.00001 0.00002 0.00002 -0.00003 0.00005 0.00005 0.00002 0.00007 0.00000 0.00005 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00007 0.00012 -0.00004 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 0.00011 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 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0.00008 -0.00012 0.00018 -0.00003 0.00018 -0.00003 -0.00015 0.00005 -0.00014 0.00006 -0.00007 -0.00013 -0.00007 -0.00013 -0.00008 -0.00022 -0.00009 -0.00023 0.00016 0.00024 0.00022 0.00030 0.00016 0.00027 0.00030 0.00041 -0.00009 -0.00010 -0.00017 -0.00019 -0.00007 -0.00006 -0.00018 -0.00017 0.00002 0.00010 -0.00005 0.00000 0.00005 0.00016 0.00025 0.00012 -0.00012 0.00009 0.00013 0.00001 0.00006 0.00001 0.00003 0.00010 0.00004 0.00009 0.00006 0.00011 0.00005 0.00010 0.00001 0.00011 0.00005 0.00013 0.00005 0.00011 0.00005 0.00013 0.00004 0.00006 0.00005 -0.00007 0.00009 0.00008 0.00006 0.00016 0.00001 0.00016 0.00005 0.00008 0.00005 0.00006 0.00009 0.00005 -0.00013 -0.00013 0.00006 0.00018 -0.00002 -0.00008 0.00016 0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00010 -0.00015 0.00002 0.00008 -0.00003 -0.00004 0.00004 -0.00004 0.00001 0.00003 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 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0.00029 0.00037 -0.00007 -0.00013 -0.00012 -0.00018 -0.00011 -0.00005 -0.00019 -0.00013 2.68122 2.63309 2.71713 2.55264 2.48541 2.64592 2.70854 2.78577 2.69511 2.68762 2.68997 2.67537 2.67465 2.71978 2.05451 2.66632 2.06669 2.66417 2.06896 2.66652 2.06611 2.66582 2.06561 2.67234 2.07028 2.67435 2.07012 2.67267 2.06978 2.67333 2.06987 2.07047 2.06971 2.68406 2.69285 2.66569 2.06940 2.65933 2.06822 2.67385 2.07004 2.68170 2.07123 2.07075 1.95932 2.04066 2.27954 1.82555 1.99248 1.99167 2.19826 1.83971 2.24086 2.08984 2.11770 2.07472 2.10985 2.06775 2.10460 2.14833 2.28484 1.84867 1.95124 2.10271 2.22923 2.10202 2.08061 2.10055 2.10252 2.09258 2.08793 2.08346 2.10023 2.09944 2.08484 2.07916 2.11908 2.10032 2.08742 2.09544 2.09981 2.08703 2.09633 2.10340 2.08278 2.09691 2.10238 2.08462 2.09618 2.08686 2.09885 2.09746 2.08732 2.09759 2.09823 2.00900 2.18183 2.09228 2.09726 2.06309 2.12283 2.08692 2.07298 2.12326 2.09378 2.09329 2.09611 2.10332 2.09094 2.08892 2.09278 2.09618 2.09421 -0.01752 3.04191 -3.02412 0.02402 0.21401 -3.02104 -2.43571 0.65855 0.60567 -2.58325 0.00362 -3.14116 -3.11274 -3.11715 0.08852 -3.06363 0.09121 -2.50483 0.68347 0.75180 -2.34308 -3.11155 -0.02030 -0.06650 3.02476 -3.11228 0.02915 -0.01624 3.12519 3.10865 -0.01437 0.01337 -3.10965 3.12310 -0.00795 0.02984 -3.10121 -3.11783 0.00871 -0.02342 3.10312 3.09641 -0.04170 0.01064 -3.12748 0.00703 -3.13397 -3.13440 0.00779 -0.00125 -3.13569 3.12182 -0.01262 -0.01539 3.14086 3.11566 -0.01128 0.00244 -3.14069 -3.12374 0.01631 0.00530 -3.14105 -3.13689 -0.00005 -0.00818 3.13816 3.12622 -0.01062 -0.00524 -3.13678 3.12159 -0.00996 0.01178 -3.13986 -3.12827 0.00328 -3.13663 0.00667 -0.00755 3.13575 3.13281 -0.00045 0.00506 -3.12821 0.00490 -3.13939 -3.13846 0.00043 0.00005 -3.13661 3.13306 -0.00360 0.00022 3.13718 -3.13867 -0.00171 -0.00270 -3.13967 3.13396 -0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000030 0.004763 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.940607e-07 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 1 1 1 2 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 2 5 7 9 4 8 20 6 8 10 11 12 13 9 26 14 27 15 28 16 29 17 30 18 31 18 32 19 33 19 34 35 36 21 22 23 37 24 38 25 39 25 40 41 1.4188 1.3933 1.4379 1.3508 1.3152 1.4001 1.4332 1.4741 1.4263 1.4222 1.4234 1.4157 1.4153 1.4392 1.0872 1.4109 1.0936 1.4098 1.0948 1.411 1.0933 1.4106 1.0931 1.4141 1.0955 1.4151 1.0954 1.4143 1.0953 1.4146 1.0953 1.0956 1.0952 1.4204 1.4249 1.4106 1.095 1.4072 1.0945 1.4149 1.0954 1.4191 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 5 1 4 3 1 1 6 5 5 10 1 1 12 3 3 5 2 2 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 4 4 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 7 7 9 8 20 6 8 8 10 11 11 12 13 13 5 9 9 8 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 18 32 32 19 33 33 19 34 34 15 35 35 17 36 36 21 22 22 23 37 37 24 38 38 25 39 39 25 40 40 24 41 41 112.2555 116.9182 130.6152 104.6036 114.1578 114.1039 125.9526 105.4119 128.3827 119.7375 121.3338 118.8754 120.8842 118.4751 120.5837 123.0845 130.9199 105.92 111.7931 120.478 127.7281 120.4351 119.2129 120.352 120.4638 119.8994 119.6283 119.3732 120.3356 120.2884 119.4519 119.1309 121.4114 120.3393 119.6015 120.0592 120.3101 119.5785 120.1101 120.5158 119.3364 120.1425 120.458 119.4418 120.1002 119.5694 120.2552 120.1749 119.5961 120.1834 120.2178 115.0948 125.0261 119.8749 120.1658 118.2087 121.6254 119.572 118.7751 121.6511 119.9642 119.9362 120.0994 120.515 119.8028 119.6816 119.907 120.1065 119.986 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 2 2 7 7 2 2 5 5 1 1 8 4 4 3 3 1 1 8 8 1 1 6 6 5 5 11 11 5 5 10 10 1 1 13 13 1 1 12 12 3 3 5 5 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 4 4 22 22 4 4 21 21 20 20 37 37 20 20 38 38 21 21 39 39 22 22 40 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 5 5 5 5 7 7 7 7 9 9 4 8 8 20 20 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 9 6 8 6 8 12 13 12 13 8 26 20 5 9 21 22 10 11 10 11 3 9 3 9 14 27 14 27 15 28 15 28 16 29 16 29 17 30 17 30 2 26 2 26 18 31 18 31 18 32 18 32 19 33 19 33 19 34 19 34 15 35 15 35 14 35 14 35 17 36 17 36 16 36 16 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 24 41 24 41 23 41 23 -1.0399 174.2449 -173.2788 1.3292 12.2621 -173.1299 -139.5033 37.7672 34.7447 -147.9848 0.3142 -179.9666 -178.4435 -178.5657 5.0624 -175.5745 5.1759 -143.5225 39.1634 43.1137 -134.2004 -178.2071 -1.0573 -3.7759 173.374 -178.3203 1.6714 -0.9402 179.0516 178.1114 -0.8252 0.7747 -178.1619 178.9334 -0.4595 1.7205 -177.6725 -178.6322 0.5086 -1.3532 177.7876 177.311 -2.383 0.4716 -179.2224 0.4067 -179.5611 -179.585 0.4473 -0.074 -179.665 178.8655 -0.7256 -0.8836 179.9562 178.5097 -0.6505 0.1431 -179.9446 -178.9775 0.9349 0.3058 -179.9727 -179.7266 -0.0051 -0.4717 179.8066 179.1172 -0.6045 -0.3063 -179.7234 178.8472 -0.5699 0.6806 -179.9025 -179.2312 0.1857 -179.7094 0.3864 -0.418 179.6778 179.5019 -0.011 0.2856 -179.2273 0.2661 -179.8911 -179.833 0.0097 -0.0035 -179.7257 179.4949 -0.2273 0.0168 179.755 -179.8256 -0.0875 -0.1486 -179.8871 179.5739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2514999999998 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.373953 0.000000 3.601342 3.671159 0.000000 4.506527 4.226779 1.258334 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11.143410 1.420381 0.000000 6.344166 6.431065 2.790382 2.535479 5.118016 5.211922 7.678454 4.188563 5.233667 4.625731 6.286145 8.137412 8.732159 5.296329 6.789758 9.527552 10.038285 6.360977 10.399724 1.424945 2.462570 0.000000 8.213817 7.851213 4.757469 3.718713 7.237137 7.708409 9.636817 5.978594 6.506022 7.256175 8.861867 10.279176 10.532664 8.060990 9.526870 11.689873 11.911854 9.171755 12.446609 2.453736 1.410582 2.839038 0.000000 7.750692 7.817717 4.193731 3.795126 6.512857 6.515366 9.078425 5.591678 6.592449 5.804318 7.531951 9.501193 10.135376 6.272687 7.893144 10.883385 11.439022 7.328649 11.783544 2.447395 2.826927 1.407172 2.453088 0.000000 8.588751 8.447131 5.005674 4.260351 7.454720 7.656798 9.973295 6.358453 7.142263 7.024799 8.734435 10.491905 10.962752 7.604332 9.201528 11.894667 12.310024 8.692325 12.741591 2.830998 2.446462 2.453914 1.414858 1.419051 0.000000 3.231607 2.120459 3.028306 2.835143 3.347791 4.760583 4.500680 2.273398 1.087183 5.437104 5.748552 5.594322 4.958081 6.821699 7.070535 6.837305 6.328684 7.540069 7.158035 4.210354 4.723084 5.348086 6.131043 6.617136 6.954733 0.000000 3.976714 4.797479 2.654117 3.778027 2.706955 2.176418 4.863554 2.953221 4.287077 1.093626 3.439614 4.750593 6.219873 2.178543 3.918722 6.043288 7.249718 3.442984 7.181242 4.272205 5.596469 4.006482 6.487222 5.179113 6.314063 5.086029 0.000000 2.908322 4.159181 4.790532 5.993946 2.753267 2.185936 2.830980 4.002094 4.639221 3.445050 1.094816 3.036832 3.571065 3.919112 2.170746 3.864977 4.300267 3.438956 4.427105 6.964735 8.275147 6.938865 9.378579 8.222982 9.358842 5.669946 4.347464 0.000000 2.721540 3.964638 5.164211 6.300249 2.921186 2.760220 2.182466 4.192063 4.636864 3.454496 2.985910 1.093313 3.449373 4.168120 3.791850 2.177696 3.922487 4.315751 3.443932 7.396299 8.612231 7.563764 9.794054 8.885463 9.918620 5.667159 3.911697 3.173458 0.000000 2.651085 2.584922 5.918263 6.592119 3.951855 4.881025 2.168915 4.561077 3.848274 6.229465 4.828532 3.440895 1.093070 7.276237 6.122392 3.920928 2.189049 7.236954 3.450765 7.969916 8.874398 8.635707 10.237478 10.026828 10.759738 4.478098 6.599891 4.026281 4.340874 0.000000 5.881410 6.972032 4.844462 5.951813 4.675615 3.448035 6.406951 5.247857 6.624957 2.172054 3.919999 5.920340 7.742729 1.095518 3.439453 6.917849 8.523576 2.179843 8.165801 6.077904 7.417346 5.278284 7.997183 6.071003 7.409811 7.484124 2.504697 5.014611 4.993948 8.288969 0.000000 5.209285 6.538938 6.267599 7.547279 4.694305 3.448319 5.031925 5.893531 6.848182 3.920512 2.170720 4.652329 5.822851 3.439514 1.095435 5.120642 6.203512 2.181272 5.885282 8.190912 9.593849 7.738560 10.473945 8.808388 10.125970 7.882384 5.014063 2.491770 4.434407 6.420823 4.347926 0.000000 4.647364 5.741456 7.609756 8.731178 5.233354 5.003826 3.430738 6.539587 6.734204 5.736209 4.652536 2.169061 3.923394 6.095516 5.094304 1.095257 3.439568 5.805074 2.180675 9.871434 11.075343 10.032056 12.280168 11.347895 12.407410 7.717011 6.319651 4.486855 2.499072 5.015998 6.889813 5.256724 0.000000 4.619518 4.903320 8.157444 8.960934 5.886643 6.437980 3.431545 6.797895 6.231393 7.747584 6.019081 3.924688 2.169918 8.543868 7.018945 3.439318 1.095311 8.227916 2.180573 10.326031 11.297803 10.881810 12.654710 12.281330 13.108490 6.904354 8.274007 5.140324 5.017678 2.518845 9.567812 7.027727 4.347958 0.000000 6.353344 7.657189 6.303352 7.546333 5.414826 3.941231 6.478406 6.378579 7.636596 3.443694 3.442656 5.885468 7.593485 2.182023 2.182115 6.537056 8.105051 1.095613 7.632412 7.844999 9.251910 7.066222 9.899113 7.899480 9.297217 8.622247 4.349164 4.342317 5.211597 8.226319 2.514850 2.515399 6.427661 9.060725 0.000000 5.356248 6.106046 8.835339 9.838436 6.371012 6.486083 3.918864 7.567920 7.362718 7.555414 5.947934 3.444597 3.444257 8.067120 6.591457 2.181084 2.181760 7.635752 1.095221 11.121800 12.236497 11.468183 13.538004 12.846102 13.821131 8.219188 8.165998 5.326268 4.347865 4.358440 8.994232 6.520381 2.514902 2.515123 8.296623 0.000000 6.824168 6.179541 3.871116 2.567509 6.128222 6.973278 8.247403 4.726301 4.841891 6.845824 8.177350 9.049227 8.997518 7.948217 9.115756 10.433520 10.387883 9.021764 11.046171 2.164954 1.095048 3.442848 2.192896 3.921572 3.449869 4.242594 6.084939 8.516871 8.719950 8.603450 8.122143 10.065816 11.128527 11.053835 9.917564 12.135139 0.000000 5.811346 6.124789 2.496632 2.782614 4.493776 4.345162 7.061338 3.824832 5.065454 3.684653 5.348480 7.417846 8.171714 4.254347 5.750865 8.778334 9.421810 5.281685 9.696407 2.174793 3.445547 1.094451 3.933216 2.189579 3.455616 5.398704 3.203071 6.072406 6.808740 8.172634 4.276588 6.697246 9.236067 10.301668 5.975996 10.743741 4.330458 0.000000 9.071800 8.590582 5.716739 4.582883 8.173286 8.728462 10.501625 6.862142 7.240088 8.308503 9.894735 11.189941 11.342580 9.140270 10.597568 12.597329 12.731737 10.260642 13.315424 3.445949 2.175265 3.934426 1.095390 3.446853 2.180867 6.736850 7.513308 10.374850 10.732835 10.991012 9.066274 11.542922 13.209679 13.438015 10.993089 14.407974 2.531480 5.028588 0.000000 8.325596 8.543605 4.878423 4.698316 7.017864 6.796885 9.586760 6.264250 7.384368 5.958038 7.704129 9.904138 10.689193 6.178770 7.870604 11.251672 11.946046 7.172538 12.207082 3.442031 3.922914 2.171286 3.443916 1.096021 2.180661 7.514584 5.429076 8.466779 9.233329 10.648406 5.850091 8.740602 11.646195 12.816748 7.604310 13.245345 5.017570 2.526297 4.349674 0.000000 9.669341 9.542487 6.081982 5.355794 8.513968 8.647712 11.046009 7.444444 8.237180 7.947848 9.691537 11.535824 12.045106 8.416806 10.074080 12.933876 13.388000 9.490544 13.802562 3.926754 3.439839 3.443890 2.181250 2.183731 1.095761 8.033613 7.247109 10.343254 10.934710 11.844339 8.131940 10.977528 13.419769 14.190001 10.016295 14.878251 4.360314 4.361151 2.513842 2.509431 0.000000 0.4381596 0.1123997 0.0922351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 266 267 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13711 LenP2D= 42893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1027.06354574604 -1027.17187583798 -0.108330091944 -1027.27872353123 -0.106847693252 -1026.60153564902 0.677187882216 -1027.32954452936 -0.728008880340 -1027.39167853237 -0.062134003011 -1027.39335342950 -0.001674897128 -1027.39352870987 -0.000175280371 -1027.39355911764 -0.000030407775 -1027.39351584766 0.000043269981 -1027.39352166238 -0.000005814718 -1027.39351814944 0.000003512934 -1027.39352393326 -0.000005783814 -1027.39352409457 -0.000000161311 -1027.39352410211 -0.000000007540 -1027.39352410224 -0.000000000128 -1027.39352410231 -0.000000000070 -1027.39352410234 -0.000000000031 -1027.39352410 18 1.023081488238e+03 -6.202253666772e+03 2.244814636031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. 5.45155898e-01 1.01413118e+00 4.56307924e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001924733 0.020443087 0.008097156 -0.000831920 -0.026185990 -0.014723428 0.041232798 0.038347891 0.016323323 -0.040795497 -0.036976877 -0.013795618 0.003233728 -0.006781006 -0.000303529 -0.001834117 -0.008523473 -0.005052765 -0.014821782 -0.002355834 -0.001186460 -0.005560525 -0.005970197 -0.001223078 0.000646591 0.013454456 0.005793442 -0.007521514 -0.003871682 0.004561193 0.004717546 0.000394284 -0.005519993 -0.005840204 0.001035336 0.004682537 -0.007364455 -0.004472521 -0.006059427 -0.005674450 0.001413998 0.008619670 0.006638922 0.006227420 -0.005333444 0.004252263 0.004349081 0.008528299 0.005941310 -0.003412132 -0.007743157 0.001767574 0.010264326 0.004659857 0.011551535 0.001609277 0.000994655 0.015832416 -0.007642075 -0.003495214 0.001732527 -0.005455877 -0.002611967 0.008459892 0.007345142 0.000882525 -0.008151515 -0.007684720 0.000987586 0.000871104 0.009575379 0.001470659 -0.011356734 0.002693411 0.002050032 0.001107404 -0.005183739 -0.002519424 -0.000494369 -0.001583170 0.000251676 0.001235585 -0.000780079 -0.003042177 -0.001189532 -0.000471634 0.000888974 -0.002214565 -0.000043657 0.000271166 -0.002006900 0.001041578 0.003643490 0.002598524 0.002856918 -0.002027238 0.001255454 0.001159036 0.002986137 0.001937961 -0.000998374 -0.002651132 0.000678100 0.004240325 0.001957812 0.004284610 0.000462682 0.000300866 0.002962103 -0.001911208 -0.001161428 0.003615336 0.000068537 -0.000557141 -0.003376047 -0.002758455 0.000210808 -0.000949337 0.004473387 0.000351586 -0.004645090 0.001607148 0.000493170 0.041232798 0.009384513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.40434072032 -1027.40437820465 -0.000037484330 -1027.40437736254 0.000000842113 -1027.40437865537 -0.000001292839 -1027.40437871453 -0.000000059160 -1027.40437874118 -0.000000026645 -1027.40437874290 -0.000000001722 -1027.40437874312 -0.000000000222 -1027.40437874314 -0.000000000012 -1027.40437874312 0.000000000015 -1027.40437874 10 1.022254269103e+03 -6.175610782695e+03 2.232008270897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15928 0.83085 0.83129 0.77135 0.98897 0.97236 1.08288 0.15408 0.18775 0.35093 1.16012 0.82994 0.91440 0.83066 0.99287 0.90732 0.90566 0.07258 0.15257 0.25716 1.15989 0.83004 0.90011 0.81846 0.90141 1.08907 0.86983 -0.01526 0.23752 0.27172 1.15996 0.82997 0.90159 0.86598 0.89438 1.08057 0.86135 -0.01181 0.24861 0.27534 1.17432 0.81384 0.75707 0.39374 0.86320 0.88909 0.83021 -0.03309 -0.04372 0.15035 1.17432 0.81392 0.75458 0.41133 0.87257 0.87494 0.86764 0.01170 -0.08724 -0.04555 1.17436 0.81409 0.76514 0.31549 0.79441 0.85767 0.92897 -0.07029 0.15481 -0.14298 1.17428 0.81394 0.75623 0.42379 0.87133 0.88279 0.86481 0.05003 0.07390 0.20231 1.17436 0.81407 0.76778 0.52012 0.87122 0.91200 0.82145 0.08721 0.18467 0.21371 1.17440 0.81399 0.75582 0.56054 0.84475 0.91504 0.84616 0.19294 0.11827 0.14536 1.17439 0.81397 0.75287 0.54761 0.84140 0.89872 0.86922 0.18150 0.04361 0.22803 1.17436 0.81405 0.75414 0.52885 0.93059 0.79759 0.89340 0.06016 0.21018 0.16493 1.17437 0.81406 0.75448 0.55102 0.92353 0.79197 0.90188 0.07042 0.21194 0.19053 1.17441 0.81414 0.75445 0.53008 0.84396 0.89713 0.86615 0.15680 0.01815 0.18388 1.17441 0.81414 0.75477 0.52703 0.84686 0.90606 0.85379 0.18156 0.08583 0.08928 1.17441 0.81414 0.75590 0.52886 0.91417 0.78296 0.90818 -0.00416 0.22357 0.11916 1.17442 0.81415 0.75577 0.53142 0.91955 0.78284 0.90192 0.02012 0.21660 0.09320 1.17443 0.81416 0.75649 0.53708 0.83258 0.91709 0.84912 0.10742 0.15007 0.10046 1.17442 0.81417 0.75587 0.53609 0.94099 0.77927 0.88222 0.14430 0.19729 0.02037 1.17442 0.81404 0.77274 0.35005 0.86305 0.90742 0.80347 -0.02868 -0.02638 0.19404 1.17442 0.81406 0.75769 0.54795 0.91585 0.92379 0.76305 0.04496 0.17942 0.22582 1.17438 0.81409 0.75562 0.53690 0.94553 0.90427 0.76080 0.07755 0.11482 0.20949 1.17442 0.81418 0.75650 0.51780 0.92934 0.90422 0.77226 0.07830 0.03889 0.21879 1.17442 0.81414 0.75617 0.52670 0.91154 0.92001 0.77134 -0.04904 0.14075 0.23766 1.17444 0.81416 0.75840 0.53189 0.93612 0.89570 0.76279 0.12753 0.01877 0.21861 0.50826 0.20504 0.51300 0.22379 0.51580 0.22275 0.51384 0.21441 0.51050 0.21330 0.51567 0.25380 0.51573 0.25314 0.51530 0.25294 0.51522 0.25283 0.51559 0.25240 0.51531 0.25218 0.51209 0.23633 0.50994 0.21470 0.51563 0.25409 0.51552 0.25739 0.51558 0.25485 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 N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.329741 -0.023276 -0.062782 -0.105942 0.204990 0.351796 0.408344 -0.113401 -0.366585 -0.367280 -0.351315 -0.328235 -0.384199 -0.239167 -0.233735 -0.217191 -0.209987 -0.238917 -0.244989 0.175837 -0.347003 -0.293473 -0.204703 -0.203692 -0.238410 0.286701 0.263213 0.261448 0.271750 0.276199 0.230527 0.231128 0.231768 0.231954 0.232003 0.232503 0.251577 0.275354 0.230279 0.227083 0.229570 0.00000 4.92219438e-01 9.73881392e-01 4.45052075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2511 2.4754 1.1312 2.9954 -114.1743 -139.4722 -141.1436 3.4770 -3.6649 6.5051 17.4224 -7.8755 -9.5469 3.4770 -3.6649 6.5051 -27.0781 29.1154 33.0498 -24.5769 -9.7372 4.0733 25.4393 -3.3890 23.6184 -8.6532 -9945.5387 -2392.2468 -890.1058 16.6419 91.0232 244.5302 -428.8831 171.7596 -482.0935 -2328.8043 -2167.3961 -534.6931 -21.3243 56.4739 -8.6954 0 -1027.4043787 4.38E-9 4.125E-5 12.9531519,-5.8552771,-7.0978749,2.5850611,-2.7248006,4.8363919 C01 [X(C21H16N4)] 0.4922194 0.9738814 0.4450521 @ 0.000062751 -0.000039123 -0.000023611 0.000008829 -0.000062890 0.000109111 0.000075064 0.000035012 0.000108348 -0.000037855 -0.000058802 0.000003367 -0.000087406 0.000010043 -0.000071673 0.000004588 -0.000017540 -0.000009612 -0.000048136 0.000021541 0.000028745 0.000191322 -0.000043335 0.000026755 -0.000067436 0.000097669 -0.000130576 -0.000007107 -0.000013248 0.000009976 0.000025931 0.000011975 -0.000009155 -0.000037234 0.000009930 -0.000016218 -0.000007184 -0.000004903 -0.000033582 -0.000021730 0.000006497 0.000025995 0.000022825 0.000013210 -0.000012885 0.000028356 0.000011439 0.000023703 0.000018933 -0.000010717 -0.000033477 -0.000000213 0.000031298 0.000019108 0.000038353 0.000005810 0.000013383 -0.000180794 -0.000093236 -0.000029696 0.000042345 0.000033736 -0.000011712 0.000071628 0.000052048 -0.000018404 -0.000019768 -0.000034113 -0.000010818 -0.000039072 0.000027501 0.000020363 -0.000014080 0.000026235 0.000014435 -0.000002122 -0.000005434 -0.000018106 -0.000007659 -0.000015171 0.000004598 0.000009747 -0.000014131 -0.000008787 -0.000015417 0.000008560 0.000006933 -0.000009115 0.000005185 0.000001448 -0.000011406 0.000000509 0.000014550 0.000008342 0.000009780 -0.000003622 0.000003956 0.000005308 0.000013039 0.000003908 -0.000000839 -0.000011032 0.000000578 0.000014310 0.000013513 0.000015528 0.000004634 0.000004102 0.000010529 -0.000010035 -0.000018336 0.000007144 -0.000015585 0.000009241 -0.000014861 -0.000010517 0.000007315 0.000002846 0.000014895 -0.000003008 -0.000024906 -0.000007506 -0.000003719 308.2514999999998 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000218453 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19925.inp" -scrdir="/scratch/" chk=000218453-Freq.chk nprocshared=4 mem=3GB #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 000218453 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000050 0.128820 0.027026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.729027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.9438614823 282 664 282 85 85 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 41 41 41 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 0 308.2514999999998 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418832 0.000000 3.589978 3.675631 0.000000 4.499690 4.195619 1.315199 0.000000 1.393321 2.334924 2.484857 3.621702 0.000000 2.554619 3.752215 3.106810 4.409878 1.474104 0.000000 1.437865 2.434689 4.967957 5.928013 2.572379 3.205708 0.000000 2.243166 2.310758 1.400078 2.279723 1.426259 2.611143 3.660206 0.000000 2.191844 1.350797 2.582898 2.884992 2.287300 3.730346 3.535118 1.439242 0.000000 3.744667 4.804073 3.137269 4.400970 2.505066 1.422179 4.442768 3.186563 4.513156 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9.542488 6.081983 5.355794 8.513969 8.647713 11.046009 7.444444 8.237180 7.947849 9.691537 11.535825 12.045106 8.416807 10.074081 12.933877 13.388000 9.490544 13.802562 3.926754 3.439840 3.443891 2.181250 2.183732 1.095761 8.033613 7.247109 10.343254 10.934710 11.844339 8.131941 10.977529 13.419769 14.190002 10.016296 14.878251 4.360315 4.361152 2.513842 2.509431 0.000000 C21H16N4 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 0 308.2514999999998 AuxInfo=1/0/N:18,25,19,14,15,23,24,16,17,10,11,21,22,12,13,9,6,20,7,8,5,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:41NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s5;s1;s3s5;s2s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s4;s20;s20;s21;s22;s23s24;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381596 0.1123997 0.0922351 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= 16653 NPrTT= 86478 LenC2= 13711 LenP2D= 42893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1027.08924633787 -1027.06173962760 0.027506710268 -1027.28578607792 -0.224046450323 -1027.34666579466 -0.060879716737 -1027.39143146284 -0.044765668179 -1027.40240107993 -0.010969617095 -1027.40419751971 -0.001796439776 -1027.40426274932 -0.000065229605 -1027.40429074153 -0.000027992212 -1027.40436731239 -0.000076570861 -1027.40437294035 -0.000005627961 -1027.40436804173 0.000004898619 -1027.40437423712 -0.000006195387 -1027.40437443042 -0.000000193299 -1027.40437443344 -0.000000003021 -1027.40437443357 -0.000000000129 -1027.40437443356 0.000000000012 -1027.40437443358 -0.000000000026 -1027.40437443 18 1.022254213326e+03 -6.175610505035e+03 2.232008055794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.90D+03 3.70D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.11D+02 3.88D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.98D+00 1.65D-01. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D-03 2.54D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.71D-07 3.69D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.78D-11 3.42D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.50D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.015 4.806 278.553 -16.504 11.704 129.376 974.620 19.284 584.598 -55.493 40.909 240.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6348.700S 2017-11-29T05:20:23.000+01:00 -14.09072 -14.03873 -14.03380 -14.03248 -9.96459 -9.96317 -9.93822 -9.93457 -9.93401 -9.93037 -9.91989 -9.91845 -9.91769 -9.91704 -9.91657 -9.91652 -9.91629 -9.91522 -9.91438 -9.91393 -9.91315 -9.91178 -9.91122 -9.90947 -9.90719 -0.97322 -0.93702 -0.81086 -0.79422 -0.78467 -0.76566 -0.74998 -0.71241 -0.68859 -0.68377 -0.68121 -0.67938 -0.66841 -0.62834 -0.57991 -0.57087 -0.56702 -0.55548 -0.55136 -0.53981 -0.51867 -0.50821 -0.49466 -0.46680 -0.46088 -0.44556 -0.43223 -0.43038 -0.42355 -0.41267 -0.40616 -0.39758 -0.39623 -0.39200 -0.38831 -0.38500 -0.38037 -0.37760 -0.37191 -0.36774 -0.34183 -0.33650 -0.33469 -0.32671 -0.32108 -0.32009 -0.31428 -0.31147 -0.30677 -0.30180 -0.26662 -0.26311 -0.24981 -0.24128 -0.23746 -0.23269 -0.23080 -0.21235 -0.19739 -0.17726 -0.11178 -0.07174 -0.05242 -0.04714 -0.04046 -0.03994 -0.01918 -0.01024 0.04780 0.07590 0.08387 0.08903 0.09211 0.10090 0.10529 0.11518 0.12230 0.12274 0.12506 0.12993 0.13144 0.13393 0.13632 0.13930 0.14099 0.14532 0.15349 0.15782 0.16322 0.16386 0.17188 0.17703 0.19474 0.19878 0.20539 0.21325 0.21480 0.22618 0.22854 0.23528 0.24682 0.25215 0.25587 0.26030 0.26814 0.27236 0.27330 0.27559 0.28059 0.28251 0.28347 0.28955 0.29478 0.31404 0.31586 0.31776 0.32565 0.33142 0.33529 0.33807 0.34014 0.34404 0.34877 0.35104 0.35236 0.35672 0.36122 0.36247 0.36659 0.37070 0.37742 0.37953 0.38203 0.38467 0.38930 0.39343 0.39856 0.40128 0.40371 0.41223 0.41503 0.41837 0.42351 0.42609 0.42847 0.43338 0.43628 0.44082 0.44230 0.45020 0.45445 0.45840 0.47235 0.47836 0.48474 0.48878 0.49240 0.50824 0.52177 0.53570 0.54976 0.56385 0.57452 0.58403 0.58815 0.59786 0.60569 0.61092 0.61554 0.61730 0.62378 0.62635 0.63497 0.63914 0.64089 0.64638 0.65530 0.65631 0.66653 0.67563 0.68914 0.69742 0.70481 0.72409 0.74305 0.75491 0.78154 0.82103 0.84692 0.87475 0.89266 0.90395 0.90453 0.90743 0.91782 0.92871 0.93676 0.94097 0.94931 0.96166 0.96965 0.98001 0.98867 1.00109 1.01595 1.03029 1.03729 1.04266 1.06043 1.10717 1.11472 1.12006 1.12881 1.14201 1.14678 1.17248 1.18838 1.19545 1.23437 1.24559 1.26323 1.28528 1.29890 1.33692 1.36288 1.44622 1.45819 1.48629 1.49615 1.51210 1.51807 1.57004 22.26676 22.27699 22.31728 22.47640 22.53038 22.53832 22.54672 22.54888 22.55163 22.56338 22.60494 22.62138 22.63241 22.65712 22.66574 22.66762 22.67995 22.73241 22.76181 22.76740 22.77132 31.47321 31.49295 31.50813 31.59762 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 N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.329860 -0.023272 -0.062783 -0.105906 0.204925 0.351682 0.408518 -0.113401 -0.366561 -0.367108 -0.351424 -0.328296 -0.384211 -0.239298 -0.233630 -0.217134 -0.210019 -0.238874 -0.245017 0.175673 -0.346941 -0.293319 -0.204673 -0.203601 -0.238462 0.286708 0.263144 0.261567 0.271788 0.276202 0.230591 0.231095 0.231757 0.231967 0.231981 0.232506 0.251525 0.275265 0.230262 0.227028 0.229606 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 N N N N C C C C C C C C C C C C C C C C C C C C C -0.329860 -0.023272 -0.062783 -0.105906 0.204925 0.351682 0.408518 -0.113401 -0.079854 -0.103964 -0.089857 -0.056508 -0.108009 -0.008707 -0.002534 0.014622 0.021949 -0.006893 -0.012511 0.175673 -0.095416 -0.018054 0.025589 0.023427 -0.008856 0.00000 4.52661666e-01 1.08804769e+00 -9.57595551e-03 5.16014814e+02 4.80564316e+00 2.78553486e+02 -1.65041210e+01 1.17041029e+01 1.29375641e+02 -9.5694 -2.8152 -0.0006 -0.0005 -0.0004 1.8810 23.9793 27.6918 35.6416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9245 27.5941 35.6061 41.6872 52.2169 70.0087 89.4026 111.7719 127.1378 164.7058 180.6001 218.9540 236.1792 269.0928 284.6272 311.6213 336.7830 383.2670 402.1390 407.7449 407.9456 413.4388 470.4904 497.0479 519.3447 524.3588 557.0668 607.6400 610.6036 613.0554 628.4468 648.6782 670.8240 690.9434 693.7039 697.0875 705.0409 718.9632 764.6064 768.1176 781.1754 782.3964 841.1308 848.2890 852.3867 868.9834 881.0791 914.0872 920.2315 929.4198 939.4558 972.2367 975.0147 984.8821 986.4738 988.1113 989.0527 992.9554 996.0921 997.1731 1000.0589 1014.2282 1016.5362 1031.0143 1043.7946 1076.0181 1082.3038 1090.7992 1140.8779 1156.2912 1168.5367 1169.8873 1173.3858 1174.7298 1187.3720 1196.3978 1204.1099 1273.3681 1303.4342 1318.7005 1322.0163 1347.7398 1366.1398 1375.6279 1383.2672 1387.1211 1394.0245 1427.7047 1435.0285 1442.7392 1446.9044 1462.8983 1479.4867 1488.8434 1529.3116 1581.5227 1581.8646 1597.5252 1601.8422 1609.9022 1612.1917 3127.0091 3128.9042 3133.5842 3138.3581 3138.8136 3144.9654 3151.9283 3152.3255 3161.2096 3163.7432 3164.5074 3171.1884 3174.2939 3175.1103 3181.8587 3243.2581 4.5027 4.5618 5.3649 4.2313 4.4985 4.6174 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