Gaussian 09 GINC-KIMIK2035 CBGUSER 000219757 EM64L-G09RevD.01 27-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 250.19399999999985 0 1 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29451.inp" -scrdir="/scratch/" chk=000219757.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 000219757 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 6 8 9 4 10 12 6 15 11 10 15 7 10 11 13 21 22 14 23 24 25 16 17 26 27 28 29 30 31 32 18 33 19 34 20 35 20 36 37 1.3737 1.4859 1.494 1.3848 1.4066 1.4424 1.3907 1.3643 1.3441 1.3728 1.3595 1.4289 1.4449 1.4384 1.5269 1.115 1.115 1.526 1.1119 1.1186 1.0805 1.4046 1.409 1.0993 1.0971 1.0961 1.1006 1.0947 1.0963 1.1039 1.3971 1.0947 1.3946 1.0919 1.3975 1.09 1.3994 1.0896 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 4 4 10 6 2 10 1 1 3 6 6 10 1 1 1 13 13 21 1 1 1 14 14 23 2 2 5 4 4 7 2 2 16 8 8 8 26 26 27 9 9 9 29 29 30 3 3 5 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 10 12 12 15 11 15 3 7 7 10 11 11 13 21 22 21 22 22 14 23 24 23 24 24 5 7 7 7 25 25 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 5 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 122.6348 121.0335 116.3309 109.7853 120.3616 129.8512 119.3084 108.2953 113.7229 116.7015 125.0375 118.2609 117.0126 138.2587 104.7287 111.3716 108.5258 109.9373 110.2561 110.8376 105.7352 111.1367 108.4576 109.4251 111.0527 109.8876 106.7657 129.0672 106.5608 124.372 110.6297 122.1475 127.2226 120.1473 119.1976 120.655 111.8907 111.8839 111.215 106.5422 107.543 107.4966 110.8481 112.6123 110.8866 107.3416 107.0679 107.8429 127.323 115.9084 116.7686 119.0893 121.3201 119.59 119.2221 120.5254 120.2523 120.712 119.2722 120.0158 120.5456 119.5081 119.9463 119.7758 120.1526 120.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 12 4 4 12 12 4 4 10 10 15 15 6 6 2 2 15 15 10 10 1 1 3 3 6 6 11 11 6 6 10 10 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 17 17 2 2 16 16 12 12 33 33 12 12 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 10 10 10 10 12 12 12 12 6 6 15 15 11 11 10 10 15 15 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 7 3 7 13 21 22 13 21 22 14 23 24 14 23 24 11 11 5 7 5 7 16 17 16 17 1 7 5 32 7 25 2 7 3 32 10 11 10 11 2 5 2 5 4 25 4 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 179.4976 -0.6387 -0.1779 179.6858 84.8893 -153.5613 -38.3602 -95.4209 26.1284 141.3296 90.9737 -146.6783 -30.5641 -88.7214 33.6266 149.7408 -0.0384 -179.5862 179.9113 -0.0519 -0.5969 179.4399 -171.1934 8.697 9.3609 -170.7488 179.8169 -0.0564 0.1308 -179.9308 0.1155 179.9811 179.9711 -0.0717 -0.0644 179.9976 -179.9237 0.0521 -0.0619 179.9138 -179.902 0.1327 0.1147 -179.8506 179.8782 0.0212 -0.1441 179.9988 -57.5213 61.9553 -177.8149 -178.0588 -58.5821 61.6476 65.2128 -175.3106 -55.0808 -61.8606 58.413 179.3575 177.3071 -62.4194 58.5251 59.4066 179.6801 -59.3754 -179.9541 -0.2357 0.1572 179.8756 -179.9285 -0.097 -0.0387 179.7928 -0.1587 179.8685 -179.8821 0.1452 -0.0806 179.9726 -179.9125 0.1406 0.042 -179.9644 -179.9855 0.0082 0.0796 -179.9141 -179.9738 0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10355 LenP2D= 33293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.94D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00419 0.00456 0.00522 0.00816 0.00952 0.01411 0.01607 0.01647 0.01713 0.01742 0.01790 0.01910 0.01925 0.02011 0.02051 0.02073 0.02104 0.02108 0.02117 0.02120 0.02131 0.02134 0.02178 0.03074 0.03768 0.04199 0.04658 0.05263 0.05394 0.05543 0.05568 0.05667 0.05730 0.09117 0.09486 0.12662 0.12929 0.13344 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16054 0.16140 0.16173 0.21858 0.21980 0.22001 0.22057 0.23108 0.23470 0.23784 0.24429 0.24824 0.24990 0.25004 0.25232 0.25833 0.29086 0.29788 0.30439 0.31709 0.32087 0.32367 0.32509 0.32954 0.33336 0.33345 0.33681 0.33869 0.33937 0.34104 0.34129 0.34231 0.34285 0.34610 0.34806 0.34844 0.35044 0.35132 0.36047 0.37689 0.38047 0.39861 0.41318 0.41683 0.43288 0.43721 0.44848 0.45444 0.45469 0.45973 0.48303 0.49909 0.50726 0.51169 0.52314 0.53823 0.54617 RFO step: Lambda=-1.94990568D-07. 1 2 0.00115264 0.00000089 0.00000058 0.00000020 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 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 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 2.60052 2.79262 2.80862 2.66214 2.63566 2.71381 2.61115 2.57265 2.55559 2.58801 2.57166 2.72950 2.72095 2.71839 2.92089 2.08920 2.08575 2.91588 2.09116 2.08094 2.05466 2.67961 2.67910 2.08532 2.08768 2.08926 2.08390 2.08954 2.08903 2.06840 2.66731 2.06422 2.66383 2.06360 2.67085 2.07065 2.67372 2.07060 2.07008 2.14663 2.09399 2.04199 1.93262 2.07407 2.27649 2.07932 1.85004 1.96227 2.03281 2.18316 2.06721 2.02266 2.43734 1.82309 1.97718 1.87097 1.90782 1.91214 1.93692 1.85359 1.96553 1.87320 1.88417 1.93200 1.91060 1.89642 2.22043 1.86586 2.19674 1.95310 2.05538 2.27459 2.10609 2.07267 2.10443 1.94280 1.93281 1.92691 1.88260 1.89192 1.88499 1.91789 1.94948 1.92215 1.89711 1.89122 1.88470 2.23768 2.01937 2.02613 2.07873 2.08555 2.11890 2.08432 2.07975 2.11911 2.11062 2.07732 2.09524 2.10597 2.08152 2.09569 2.08230 2.10099 2.09990 3.05425 -0.08387 -0.04999 3.09509 1.55995 -2.61178 -0.60978 -1.61796 0.49349 2.49549 1.56042 -2.59218 -0.55086 -1.54601 0.58458 2.62590 0.00524 -3.13925 3.11343 -0.01014 -0.02483 3.13479 -3.12683 0.01587 0.01120 -3.12928 -3.11801 0.02035 0.00810 -3.13916 0.00190 -3.12525 -3.11183 0.00848 -0.02224 3.12504 3.10730 -0.05167 -0.03075 3.09347 3.14057 0.01669 0.01059 -3.11329 -3.13333 -0.00851 -0.00787 3.11695 -1.06095 1.03332 3.12018 3.13419 -1.05473 1.03213 1.09288 -3.09604 -1.00918 -1.10380 1.00311 3.09726 3.08238 -1.09390 1.00025 0.99230 3.09921 -1.08983 -3.14031 0.00097 0.00016 3.14143 3.14006 -0.00209 -0.00042 3.14060 0.00020 3.14135 -3.14107 0.00008 0.00033 -3.14142 -3.14068 0.00076 -0.00029 3.14117 -3.14144 0.00002 0.00002 -3.14144 -3.14142 0.00031 0.00000 0.00000 0.00003 -0.00006 0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 -0.00006 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00000 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00006 -0.00006 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00009 0.00008 -0.00004 0.00007 -0.00004 -0.00002 -0.00006 0.00010 0.00000 -0.00003 0.00005 0.00018 -0.00021 0.00004 0.00001 -0.00008 0.00007 0.00008 -0.00002 -0.00010 0.00002 0.00002 0.00000 0.00000 0.00005 -0.00011 0.00005 0.00004 -0.00004 -0.00008 0.00002 0.00006 -0.00006 -0.00002 0.00008 -0.00003 -0.00002 0.00005 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00042 0.00007 0.00052 0.00017 0.00148 0.00135 0.00142 0.00139 0.00125 0.00133 -0.00025 -0.00025 -0.00012 -0.00016 -0.00016 -0.00003 0.00019 0.00006 0.00017 -0.00082 0.00032 -0.00068 -0.00096 -0.00097 -0.00111 -0.00112 -0.00047 -0.00015 0.00056 -0.00070 0.00054 -0.00033 -0.00077 0.00041 -0.00066 0.00060 0.00030 0.00000 -0.00005 -0.00035 0.00088 -0.00010 0.00108 0.00010 -0.00075 0.00026 -0.00103 -0.00002 -0.00001 0.00005 -0.00003 0.00008 0.00014 0.00006 -0.00002 0.00004 -0.00004 -0.00002 0.00007 -0.00002 -0.00007 0.00002 -0.00007 -0.00015 -0.00005 -0.00014 -0.00008 0.00008 -0.00007 0.00009 -0.00003 0.00012 -0.00004 0.00011 0.00010 0.00013 -0.00006 -0.00002 0.00012 0.00008 -0.00003 -0.00007 -0.00002 -0.00002 -0.00006 -0.00005 -0.00009 -0.00009 -0.00004 -0.00005 2.60051 2.79261 2.80865 2.66211 2.63567 2.71374 2.61124 2.57268 2.55557 2.58803 2.57169 2.72950 2.72079 2.71843 2.92090 2.08922 2.08578 2.91586 2.09117 2.08095 2.05462 2.67959 2.67907 2.08530 2.08768 2.08926 2.08390 2.08955 2.08902 2.06842 2.66722 2.06424 2.66375 2.06362 2.67082 2.07064 2.67368 2.07060 2.07006 2.14656 2.09400 2.04205 1.93278 2.07391 2.27649 2.07932 1.84979 1.96229 2.03287 2.18310 2.06722 2.02265 2.43744 1.82300 1.97714 1.87097 1.90779 1.91205 1.93701 1.85367 1.96549 1.87327 1.88412 1.93199 1.91054 1.89652 2.22043 1.86583 2.19679 1.95329 2.05517 2.27463 2.10610 2.07259 2.10450 1.94288 1.93279 1.92682 1.88263 1.89194 1.88499 1.91789 1.94953 1.92204 1.89715 1.89127 1.88465 2.23760 2.01939 2.02618 2.07867 2.08553 2.11899 2.08429 2.07973 2.11916 2.11064 2.07727 2.09528 2.10595 2.08150 2.09573 2.08233 2.10098 2.09988 3.05467 -0.08379 -0.04946 3.09526 1.56144 -2.61044 -0.60835 -1.61657 0.49474 2.49682 1.56016 -2.59243 -0.55099 -1.54617 0.58442 2.62587 0.00543 -3.13919 3.11360 -0.01096 -0.02452 3.13411 -3.12778 0.01490 0.01010 -3.13040 -3.11848 0.02020 0.00866 -3.13986 0.00244 -3.12558 -3.11259 0.00889 -0.02290 3.12564 3.10760 -0.05166 -0.03080 3.09312 3.14145 0.01659 0.01167 -3.11319 -3.13408 -0.00825 -0.00890 3.11693 -1.06096 1.03337 3.12015 3.13427 -1.05459 1.03219 1.09285 -3.09600 -1.00922 -1.10383 1.00318 3.09724 3.08230 -1.09388 1.00018 0.99215 3.09916 -1.08997 -3.14038 0.00105 0.00009 3.14152 3.14003 -0.00198 -0.00046 3.14071 0.00030 3.14149 -3.14113 0.00006 0.00045 -3.14134 -3.14071 0.00068 -0.00031 3.14116 -3.14150 -0.00003 -0.00007 -3.14154 -3.14146 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000021 0.005430 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.484796e-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 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 6 8 9 4 10 12 6 15 11 10 15 7 10 11 13 21 22 14 23 24 25 16 17 26 27 28 29 30 31 32 18 33 19 34 20 35 20 36 37 1.3761 1.4778 1.4863 1.4087 1.3947 1.4361 1.3818 1.3614 1.3524 1.3695 1.3609 1.4444 1.4399 1.4385 1.5457 1.1056 1.1037 1.543 1.1066 1.1012 1.0873 1.418 1.4177 1.1035 1.1048 1.1056 1.1028 1.1057 1.1055 1.0945 1.4115 1.0923 1.4096 1.092 1.4134 1.0957 1.4149 1.0957 1.0954 -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 = 0.0|-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|-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 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 6 6 8 4 4 10 6 2 10 1 1 3 6 6 10 1 1 1 13 13 21 1 1 1 14 14 23 2 2 5 4 4 7 2 2 16 8 8 8 26 26 27 9 9 9 29 29 30 3 3 5 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 10 12 12 15 11 15 3 7 7 10 11 11 13 21 22 21 22 22 14 23 24 23 24 24 5 7 7 7 25 25 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 5 32 32 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 122.9929 119.977 116.9974 110.7309 118.8356 130.4332 119.1362 105.9992 112.4297 116.4714 125.0859 118.4425 115.89 139.6496 104.4552 113.2842 107.199 109.3102 109.5573 110.9773 106.2029 112.6166 107.3263 107.9548 110.6956 109.4692 108.657 127.2214 106.9062 125.8637 111.9046 117.7646 130.3243 120.6702 118.7551 120.5747 111.3144 110.742 110.4041 107.8652 108.399 108.0019 109.8871 111.6968 110.131 108.6962 108.359 107.9851 128.2096 115.7012 116.0885 119.1025 119.4932 121.4042 119.4227 119.161 121.4163 120.9297 119.0216 120.0486 120.6633 119.2626 120.0741 119.307 120.3776 120.3154 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 12 4 4 12 12 4 4 10 10 15 15 6 6 2 2 15 15 10 10 1 1 3 3 6 6 11 11 6 6 10 10 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 2 2 17 17 2 2 16 16 12 12 33 33 12 12 34 34 16 16 35 35 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 10 10 10 10 12 12 12 12 6 6 15 15 11 11 10 10 15 15 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 7 3 7 13 21 22 13 21 22 14 23 24 14 23 24 11 11 5 7 5 7 16 17 16 17 1 7 5 32 7 25 2 7 3 32 10 11 10 11 2 5 2 5 4 25 4 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 174.9954 -4.8052 -2.864 177.3354 89.3788 -149.6442 -34.9376 -92.7023 28.2747 142.9813 89.4053 -148.5212 -31.562 -88.5798 33.4938 150.453 0.3001 -179.8658 178.3863 -0.5809 -1.4227 179.6101 -179.1541 0.9093 0.642 -179.2946 -178.6486 1.1659 0.4642 -179.8608 0.1086 -179.0636 -178.2947 0.486 -1.2743 179.0519 178.0351 -2.9602 -1.7619 177.2428 179.9412 0.956 0.6067 -178.3785 -179.5265 -0.4873 -0.4512 178.588 -60.7878 59.2047 178.7731 179.5758 -60.4317 59.1366 62.6172 -177.3903 -57.822 -63.2433 57.474 177.4597 176.6071 -62.6757 57.3101 56.8543 177.5716 -62.4427 -179.9263 0.0555 0.0091 179.9909 179.9124 -0.12 -0.0242 179.9434 0.0114 179.9862 -179.97 0.0048 0.0191 -179.9898 -179.9477 0.0433 -0.0165 179.9758 -179.991 0.0013 0.001 -179.9913 -179.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19399999999985 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1.17438 0.81409 0.75507 0.52454 0.92372 0.89965 0.79874 -0.01010 0.14113 0.21064 1.17438 0.81411 0.75558 0.51444 0.92786 0.89483 0.79960 0.02281 0.09532 0.20513 1.17438 0.81414 0.75568 0.51834 0.94422 0.88148 0.79773 0.15039 0.03448 0.17888 0.51129 0.25869 0.51353 0.25758 0.51401 0.27927 0.50178 0.23517 0.51857 0.21758 0.51156 0.23600 0.51236 0.25976 0.51219 0.26462 0.50936 0.23568 0.51501 0.27450 0.51248 0.26563 0.51205 0.24722 0.50529 0.18283 0.51119 0.20546 0.51847 0.25113 0.51868 0.25031 0.51948 0.24890 3.7494 1.5264 0.9564 4.1597 -91.8990 -116.1314 -120.8378 6.6371 3.2342 2.8757 17.7237 -6.5087 -11.2150 6.6371 3.2342 2.8757 -18.0210 -8.0220 -0.4444 -12.3558 14.1604 13.5511 4.0503 -2.0772 0.3494 -6.6367 -6866.9359 -882.7012 -979.3315 -58.2117 240.3812 -76.9613 -254.7029 298.0587 -281.4833 -1393.2887 -1493.2314 -294.2442 -12.7272 107.1400 -34.3067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779844 0.000000 2.344824 4.111252 0.000000 4.603172 1.408744 4.649761 0.000000 4.250938 2.476221 2.448924 3.634004 0.000000 1.376135 3.615047 1.381762 3.749706 2.879205 0.000000 2.503007 2.277385 2.428297 2.312939 2.501860 1.444387 0.000000 1.477790 5.138360 3.733983 4.546683 5.266635 2.508463 3.013343 0.000000 1.486258 6.085175 2.735864 6.047751 5.088165 2.479231 3.845907 2.527236 0.000000 3.750293 1.394730 2.732651 2.306696 1.369514 2.444516 1.439863 4.441233 4.910739 0.000000 3.337784 2.205367 3.851800 1.352361 3.609666 2.706008 1.438508 3.196635 4.811340 2.275210 0.000000 6.186871 1.436087 5.260436 2.449155 3.154653 4.967026 3.693047 6.571465 7.446175 2.570155 3.558733 0.000000 2.525626 5.531256 4.582748 4.771797 5.930940 3.371569 3.630197 1.545669 3.403468 5.014594 3.503456 6.922296 0.000000 2.520656 6.787425 3.360901 6.815160 5.651016 3.327475 4.644916 3.351840 1.543015 5.595694 5.628004 8.098365 4.564424 0.000000 3.595190 3.615920 1.361387 4.532545 1.360866 2.365253 2.733844 4.869151 4.095356 2.269302 4.117510 4.483953 5.638750 4.604412 0.000000 6.815408 2.480023 5.419620 3.752242 3.012070 5.485030 4.444975 7.445534 7.907839 3.068064 4.681913 1.417990 7.887389 8.481755 4.353314 0.000000 7.161984 2.455840 6.532930 2.797622 4.551906 6.059413 4.674597 7.306039 8.515718 3.800936 4.127724 1.417721 7.521417 9.191438 5.858943 2.462878 0.000000 8.225522 3.760610 6.792161 4.888052 4.356213 6.896429 5.836517 8.824094 9.314446 4.476520 5.956346 2.439238 9.226070 9.863081 5.663031 1.411477 2.825664 0.000000 8.511723 3.745686 7.701682 4.207210 5.524762 7.357059 6.011526 8.707082 9.830486 5.003099 5.535251 2.441414 8.917402 10.473462 6.878034 2.831489 1.409637 2.440715 0.000000 8.990089 4.263653 7.823882 5.082467 5.456419 7.727541 6.510299 9.393916 10.196862 5.286274 6.323288 2.827720 9.694448 10.785175 6.806362 2.457753 2.454230 1.413352 1.414870 0.000000 2.091006 6.141707 4.384425 5.548437 6.140610 3.327839 4.006985 1.105557 2.559882 5.404647 4.214067 7.567867 2.180689 3.019665 5.611507 8.416336 8.298664 9.797270 9.696464 10.382130 0.000000 2.116796 4.593046 3.993687 3.868821 5.093704 2.676783 2.719470 1.103731 3.373304 4.103772 2.583701 5.989616 2.197454 3.939654 4.935808 6.962178 6.613492 8.299925 8.011722 8.771256 1.766767 0.000000 2.100744 6.815394 3.732209 6.612014 6.023893 3.309352 4.551485 2.590989 1.106593 5.732481 5.313165 8.209831 3.094000 2.193697 5.083407 8.764308 9.198510 10.173383 10.545620 10.994704 2.399378 3.623056 0.000000 2.104903 6.109020 2.353986 6.278700 4.762519 2.589793 4.004549 3.385851 1.101183 4.834209 5.151726 7.389914 4.044883 2.173970 3.623459 7.688322 8.556317 9.071684 9.811036 10.050566 3.603540 4.198144 1.793542 0.000000 3.449710 3.227142 4.547404 2.093082 4.655503 3.244614 2.296894 2.832156 4.917855 3.346581 1.087278 4.499744 2.922285 5.754603 5.029410 5.704351 4.851343 6.930403 6.253334 7.175276 3.779285 2.141265 5.223112 5.428225 0.000000 2.818329 4.808452 4.427055 4.052503 5.398344 3.223854 3.162412 2.201538 3.896731 4.418828 2.910858 6.141542 1.103503 5.175755 5.286873 7.125981 6.703351 8.426626 8.075135 8.855153 3.106742 2.574666 3.771931 4.316403 2.440396 0.000000 2.798194 6.320326 4.789214 5.693693 6.408605 3.789002 4.331919 2.195242 3.211046 5.661572 4.435850 7.705641 1.104754 4.494804 5.932675 8.569125 8.388002 9.922332 9.767031 10.471275 2.532345 3.113724 2.611051 3.742950 3.968587 1.784989 0.000000 3.472113 6.126148 5.602583 5.164028 6.825592 4.330288 4.410357 2.191571 4.322548 5.795332 3.975408 7.478192 1.105590 5.317736 6.631503 8.559384 7.907528 9.856173 9.300186 10.197504 2.519333 2.531773 3.911498 5.065244 3.139171 1.791704 1.788228 0.000000 2.806278 6.368550 2.903821 6.581896 5.019692 3.158934 4.412900 3.843839 2.180504 5.133738 5.528092 7.586992 5.164812 1.102754 3.961655 7.841405 8.743985 9.186776 9.960830 10.168681 3.715130 4.213977 3.102032 2.489553 5.835506 5.617399 5.235707 5.966683 0.000000 2.790949 7.012009 4.091466 6.861286 6.204303 3.751429 4.883686 3.142961 2.205692 5.955798 5.642511 8.349400 4.466068 1.105737 5.314648 8.863953 9.331620 10.239962 10.642914 11.062977 2.533106 3.592233 2.576786 3.105127 5.609540 5.217703 4.526225 5.023757 1.794562 0.000000 3.468434 7.801807 4.126823 7.874248 6.491312 4.286812 5.662099 4.274773 2.185655 6.561869 6.682536 9.093781 5.332208 1.105468 5.332146 9.401295 10.225701 10.772960 11.492275 11.750169 3.826285 4.962521 2.519022 2.530720 6.796591 5.992478 5.070650 6.070438 1.790547 1.788734 0.000000 4.428800 4.535588 2.084194 5.561797 2.088078 3.332309 3.827978 5.794408 4.637489 3.263341 5.208622 5.208459 6.574188 4.999666 1.094549 4.805837 6.619139 5.985993 7.507535 7.247393 6.451941 5.935759 5.636279 3.988530 6.122749 6.257578 6.758393 7.599823 4.265234 5.826914 5.555385 0.000000 6.363210 2.703314 4.687419 4.103243 2.240016 4.992951 4.192219 7.183755 7.309861 2.752362 4.761847 2.174632 7.716682 7.837670 3.494441 1.092336 3.446853 2.189122 3.923718 3.453714 8.117350 6.815585 8.219832 6.990299 5.838572 7.018284 8.304031 8.493704 7.142878 8.319240 8.693205 3.805979 0.000000 6.995677 2.658274 6.733211 2.406322 5.048278 6.044648 4.605109 6.920970 8.421405 4.049371 3.745401 2.170519 7.037801 9.133401 6.263481 3.444265 1.092010 3.917513 2.187311 3.451135 7.895319 6.167935 9.010903 8.579074 4.263543 6.235909 7.965688 7.290641 8.791699 9.170469 10.196001 7.135136 4.336003 0.000000 8.843724 4.642466 7.189293 5.864204 4.747940 7.482286 6.560335 9.569225 9.821865 5.143509 6.846730 3.429090 10.020187 10.316131 5.951420 2.166462 3.921389 1.095739 3.436433 2.179254 10.521481 9.102906 10.723889 9.487099 7.859755 9.238123 10.655923 10.713683 9.574003 10.767141 11.165952 6.079209 2.512383 5.013195 0.000000 9.313649 4.621019 8.669632 4.833496 6.565464 8.226680 6.836080 9.376552 10.680114 5.945245 6.185627 3.431897 9.509637 11.337148 7.909170 3.927193 2.167410 3.436340 1.095715 2.180874 10.354010 8.631006 11.346291 10.717665 6.773613 8.661139 10.397365 9.788706 10.865466 11.442040 12.377500 8.574310 5.019392 2.514563 4.346321 0.000000 10.079687 5.359076 8.860184 6.149219 6.461213 8.808370 7.603756 10.488080 11.272661 6.364614 7.407117 3.923158 10.776180 11.843580 7.796172 3.449441 3.446182 2.182528 2.183231 1.095438 11.474122 9.855891 12.078874 11.103448 8.239177 9.923606 11.550803 11.265374 11.200666 12.128131 12.798882 8.164475 4.360448 4.358659 2.515988 2.516888 0.000000 0.8832919 0.1723939 0.1484304 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= 223 223 224 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10341 LenP2D= 33227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -854.082927802793 -854.120263157186 -0.037335354393 -854.331166163407 -0.210903006221 -854.320802279015 0.010363884392 -854.392893780067 -0.072091501052 -854.401778749241 -0.008884969175 -854.402789700665 -0.001010951424 -854.402930595787 -0.000140895121 -854.402952962005 -0.000022366219 -854.402933164977 0.000019797028 -854.402932942759 0.000000222219 -854.402933634700 -0.000000691942 -854.402933751841 -0.000000117141 -854.402933779887 -0.000000028045 -854.402933781918 -0.000000002031 -854.402933782241 -0.000000000323 -854.402933782304 -0.000000000064 -854.402933782315 -0.000000000010 -854.402933782 18 8.504767145478e+02 -4.927159409653e+03 1.751940949915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47513233e+00 6.00548160e-01 3.76276280e-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 7 7 7 7 7 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 0.008349193 0.002283101 0.000295492 0.006334524 -0.012838735 -0.010247208 0.002104461 0.001616147 0.000812940 -0.008677479 0.018681736 0.014577657 -0.009161765 0.001344133 0.002190136 0.003800478 -0.011537172 -0.008553733 -0.009948216 0.002898075 0.002543298 -0.001830225 0.003908551 -0.008519751 -0.004003487 -0.011154803 0.005175114 0.007756835 -0.003732482 -0.003226046 0.001297826 -0.011018131 -0.009043380 0.014304174 0.004619798 0.001899087 -0.001019263 -0.001705444 0.007958131 -0.001297067 -0.001185565 -0.008226022 0.003652870 0.002331048 0.001624248 0.007609576 -0.010584161 -0.005879520 0.008027630 0.007906737 0.004308079 -0.003709267 -0.006591190 -0.003608383 -0.006006929 0.005477733 0.003424214 -0.011560703 -0.001342269 -0.000293775 -0.004979540 -0.004281495 0.000299950 0.005956924 -0.005262753 -0.000981641 -0.003466034 0.002224947 -0.000681587 -0.002001998 0.010842393 0.001241262 -0.004971468 0.005034250 0.005657606 -0.003551864 -0.000439509 -0.000487917 0.004792771 -0.002729823 -0.001062289 0.001256386 0.005622784 0.003221365 -0.002694547 -0.001506648 0.000120087 0.001919189 0.006925060 0.002365428 0.005762440 -0.002654724 -0.001339743 -0.000421609 0.005016384 0.003885670 0.002123319 0.003534187 0.001033429 0.002854226 -0.000780896 -0.000434812 -0.001167119 -0.003159616 -0.001567442 -0.002162116 0.002920185 0.001665854 -0.005272128 -0.000681832 -0.000145799 0.018681736 0.005755908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.408655169276 -854.408681083146 -0.000025913870 -854.408680602186 0.000000480959 -854.408681240684 -0.000000638498 -854.408681272808 -0.000000032124 -854.408681282644 -0.000000009836 -854.408681283522 -0.000000000878 -854.408681283570 -0.000000000048 -854.408681283585 -0.000000000015 -854.408681284 9 8.502589013588e+02 -4.918915708770e+03 1.747936999018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.084793 -14.044838 -14.034876 -14.000359 -13.995947 -9.998282 -9.980267 -9.962749 -9.953588 -9.950881 -9.940508 -9.938313 -9.929838 -9.905396 -9.903228 -9.902080 -9.900580 -9.900116 -9.896702 -9.892432 -0.975386 -0.915019 -0.879277 -0.812540 -0.796739 -0.753202 -0.732889 -0.712153 -0.685227 -0.671216 -0.667322 -0.619762 -0.602935 -0.582550 -0.578181 -0.566764 -0.536125 -0.511722 -0.500113 -0.478916 -0.464034 -0.452099 -0.437828 -0.424685 -0.422730 -0.417807 -0.404545 -0.398056 -0.390484 -0.387497 -0.380649 -0.376806 -0.367113 -0.361135 -0.355528 -0.344896 -0.335005 -0.325059 -0.320466 -0.315723 -0.312831 -0.302395 -0.299907 -0.262733 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08479 -14.04484 -14.03488 -14.00036 -13.99595 -9.99828 -9.98027 -9.96275 -9.95359 -9.95088 -9.94051 -9.93831 -9.92984 -9.90540 -9.90323 -9.90208 -9.90058 -9.90012 -9.89670 -9.89243 -0.97539 -0.91502 -0.87928 -0.81254 -0.79674 -0.75320 -0.73289 -0.71215 -0.68523 -0.67122 -0.66732 -0.61976 -0.60293 -0.58255 -0.57818 -0.56676 -0.53612 -0.51172 -0.50011 -0.47892 -0.46403 -0.45210 -0.43783 -0.42468 -0.42273 -0.41781 -0.40454 -0.39806 -0.39048 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0.90572 0.91783 0.06237 0.18198 0.22711 1.15973 0.83030 0.88358 0.75898 1.08904 0.93503 0.91431 0.17981 0.13003 0.18717 1.17440 0.81402 0.77307 0.26960 0.87997 0.84524 0.82510 -0.02004 0.07143 0.12189 1.17420 0.81394 0.74230 0.45262 0.89941 0.88407 0.87675 -0.05803 0.07773 0.11734 1.17431 0.81428 0.73339 0.64495 0.96060 0.81377 0.86200 0.20015 0.11659 0.07397 1.17433 0.81425 0.73660 0.62965 0.81407 0.92966 0.88650 0.10144 0.18258 0.08794 1.17429 0.81402 0.76461 0.29792 0.86949 0.86634 0.85009 0.07304 0.06066 0.10945 1.17433 0.81406 0.76106 0.54860 0.86692 0.88675 0.86104 0.08766 0.18886 0.20623 1.17437 0.81408 0.76627 0.30642 0.79049 0.90714 0.88082 -0.08713 -0.01890 0.05970 1.17425 0.81437 0.72581 0.68560 0.93068 0.92429 0.85422 0.23202 0.21665 0.10669 1.17425 0.81437 0.72683 0.67829 0.92770 0.91107 0.86879 0.23014 0.19806 0.13518 1.17446 0.81416 0.78307 0.47002 0.84693 0.88383 0.82950 0.22494 0.17383 0.19035 1.17435 0.81406 0.75236 0.55743 0.93923 0.86002 0.82838 0.04077 0.17922 0.20533 1.17435 0.81407 0.75112 0.55294 0.91923 0.87240 0.83330 0.05149 0.21402 0.21873 1.17441 0.81412 0.75466 0.53681 0.91596 0.86394 0.82445 -0.00571 0.16359 0.18674 1.17441 0.81413 0.75495 0.52807 0.92046 0.85977 0.82410 0.02696 0.12589 0.17626 1.17441 0.81417 0.75507 0.53128 0.93714 0.84974 0.81808 0.14558 0.08328 0.13908 0.51528 0.25351 0.51678 0.24522 0.51640 0.27695 0.50868 0.22687 0.51536 0.21721 0.51044 0.24314 0.50953 0.26757 0.50844 0.27092 0.50814 0.23671 0.51074 0.28454 0.50898 0.27259 0.51655 0.23844 0.50553 0.17663 0.51077 0.20365 0.51586 0.25874 0.51599 0.25783 0.51591 0.25696 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 N N N N N 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 -0.119041 -0.268188 -0.109867 -0.028436 -0.067979 0.245344 0.019665 -0.394005 -0.357008 0.120095 -0.395515 0.406754 -0.664579 -0.664689 -0.391086 -0.351160 -0.401651 -0.228973 -0.204997 -0.247825 0.231207 0.238002 0.206644 0.264446 0.267427 0.246423 0.222906 0.220634 0.255148 0.204721 0.218437 0.245007 0.317842 0.285580 0.225402 0.226181 0.227134 0.00000 1.58606883e+00 6.05568063e-01 3.38161242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0314 1.5392 0.8595 4.4000 -93.2717 -117.3106 -119.7043 6.7605 3.2975 3.9159 16.8238 -7.2151 -9.6087 6.7605 3.2975 3.9159 -12.5981 -6.5505 -1.3787 -3.8421 13.1995 12.6945 -1.6012 -1.4468 -0.5679 -8.6459 -6950.3197 -862.9220 -1020.1570 -54.9178 225.9952 -84.0600 -281.0035 273.5630 -297.5038 -1428.5302 -1492.2211 -289.5371 -4.9994 104.2499 -36.9339 0 -854.4086813 6.658E-9 3.009E-5 12.5081033,-5.364233,-7.1438703,5.0262544,2.451578,2.9113642 C01 [X(C15H17N5)] 1.5860688 0.6055681 0.3381612 @ 0.000006517 -0.000000163 0.000014917 0.000042830 0.000073000 -0.000012598 -0.000010429 -0.000031704 -0.000028809 -0.000063228 0.000045554 0.000018920 -0.000038306 0.000038432 -0.000004200 0.000001805 0.000079231 -0.000033799 -0.000021349 0.000029215 -0.000069791 -0.000028466 0.000016782 0.000010351 0.000029701 -0.000025235 0.000007994 0.000098766 -0.000081307 0.000099292 -0.000027258 -0.000088813 0.000009151 -0.000014953 0.000009498 -0.000012959 0.000007910 -0.000031525 0.000026029 -0.000023019 0.000006054 -0.000015411 0.000013685 -0.000075286 0.000044112 -0.000054142 -0.000006453 -0.000010259 -0.000042426 -0.000021421 0.000010928 0.000030790 0.000042038 0.000032225 0.000030539 -0.000020869 -0.000018047 0.000034519 0.000003540 0.000002426 0.000013127 -0.000002621 -0.000001804 -0.000032960 0.000006152 -0.000008993 0.000010642 0.000013659 -0.000005268 -0.000013611 -0.000012860 -0.000013471 -0.000038982 0.000009671 -0.000015297 0.000020841 0.000008608 0.000000675 -0.000002648 0.000014586 -0.000008021 -0.000001144 0.000006565 -0.000015657 0.000003015 -0.000005212 0.000009749 0.000009162 -0.000003944 -0.000006055 0.000000743 0.000000196 0.000013572 -0.000000520 0.000003576 -0.000025917 0.000017711 -0.000002084 -0.000001451 0.000010834 0.000008170 -0.000002665 0.000010732 -0.000007385 0.000008768 0.000009098 0.000004253 -0.000003294 0.000010476 -0.000001898 0.000004658 250.19399999999985 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219757 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.19399999999985 0 1 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29162.inp" -scrdir="/scratch/" chk=000219757-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 000219757 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000049 0.057744 0.019973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.131573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.3110750756 234 548 234 71 71 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 37 37 37 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 0 250.19399999999985 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779844 0.000000 2.344824 4.111252 0.000000 4.603172 1.408744 4.649761 0.000000 4.250938 2.476221 2.448924 3.634004 0.000000 1.376135 3.615048 1.381762 3.749707 2.879206 0.000000 2.503008 2.277385 2.428297 2.312939 2.501859 1.444388 0.000000 1.477790 5.138360 3.733984 4.546683 5.266636 2.508464 3.013343 0.000000 1.486259 6.085176 2.735864 6.047751 5.088166 2.479231 3.845908 2.527237 0.000000 3.750293 1.394731 2.732650 2.306696 1.369514 2.444516 1.439863 4.441233 4.910739 0.000000 3.337784 2.205368 3.851800 1.352362 3.609666 2.706008 1.438507 3.196635 4.811341 2.275209 0.000000 6.186871 1.436087 5.260435 2.449155 3.154653 4.967027 3.693046 6.571465 7.446176 2.570155 3.558733 0.000000 2.525626 5.531257 4.582748 4.771797 5.930940 3.371569 3.630198 1.545669 3.403469 5.014594 3.503456 6.922296 0.000000 2.520656 6.787426 3.360902 6.815161 5.651017 3.327475 4.644916 3.351841 1.543015 5.595694 5.628004 8.098365 4.564425 0.000000 3.595190 3.615921 1.361386 4.532545 1.360867 2.365253 2.733843 4.869151 4.095356 2.269302 4.117510 4.483953 5.638750 4.604412 0.000000 6.815409 2.480023 5.419619 3.752242 3.012070 5.485031 4.444974 7.445534 7.907840 3.068065 4.681914 1.417990 7.887389 8.481755 4.353314 0.000000 7.161985 2.455841 6.532931 2.797622 4.551906 6.059414 4.674598 7.306039 8.515720 3.800937 4.127725 1.417722 7.521418 9.191439 5.858944 2.462878 0.000000 8.225523 3.760610 6.792161 4.888052 4.356213 6.896429 5.836516 8.824094 9.314446 4.476520 5.956346 2.439237 9.226070 9.863081 5.663032 1.411477 2.825664 0.000000 8.511724 3.745686 7.701682 4.207210 5.524762 7.357060 6.011526 8.707082 9.830486 5.003100 5.535251 2.441414 8.917402 10.473463 6.878035 2.831489 1.409637 2.440715 0.000000 8.990089 4.263652 7.823882 5.082466 5.456418 7.727541 6.510299 9.393916 10.196862 5.286274 6.323288 2.827720 9.694447 10.785175 6.806362 2.457753 2.454230 1.413352 1.414870 0.000000 2.091006 6.141707 4.384426 5.548437 6.140611 3.327839 4.006986 1.105557 2.559883 5.404647 4.214067 7.567867 2.180690 3.019665 5.611507 8.416337 8.298664 9.797270 9.696465 10.382131 0.000000 2.116796 4.593046 3.993688 3.868822 5.093705 2.676783 2.719470 1.103731 3.373305 4.103773 2.583701 5.989617 2.197454 3.939654 4.935808 6.962179 6.613493 8.299925 8.011723 8.771256 1.766767 0.000000 2.100743 6.815394 3.732209 6.612014 6.023892 3.309351 4.551484 2.590990 1.106592 5.732480 5.313164 8.209830 3.094000 2.193697 5.083406 8.764307 9.198510 10.173383 10.545620 10.994704 2.399379 3.623056 0.000000 2.104903 6.109020 2.353987 6.278701 4.762520 2.589793 4.004549 3.385851 1.101183 4.834209 5.151726 7.389914 4.044884 2.173970 3.623459 7.688323 8.556318 9.071685 9.811036 10.050566 3.603540 4.198144 1.793541 0.000000 3.449711 3.227142 4.547404 2.093083 4.655503 3.244615 2.296895 2.832155 4.917856 3.346582 1.087279 4.499745 2.922285 5.754603 5.029410 5.704352 4.851344 6.930403 6.253334 7.175276 3.779285 2.141265 5.223112 5.428225 0.000000 2.818329 4.808452 4.427055 4.052504 5.398344 3.223854 3.162412 2.201538 3.896731 4.418827 2.910858 6.141542 1.103503 5.175755 5.286872 7.125981 6.703351 8.426625 8.075135 8.855152 3.106743 2.574666 3.771930 4.316403 2.440395 0.000000 2.798194 6.320326 4.789214 5.693693 6.408605 3.789002 4.331919 2.195242 3.211046 5.661572 4.435850 7.705641 1.104754 4.494804 5.932674 8.569125 8.388003 9.922332 9.767031 10.471274 2.532345 3.113723 2.611050 3.742950 3.968586 1.784989 0.000000 3.472112 6.126148 5.602583 5.164028 6.825592 4.330288 4.410357 2.191570 4.322549 5.795332 3.975407 7.478192 1.105590 5.317736 6.631502 8.559384 7.907528 9.856172 9.300186 10.197503 2.519333 2.531772 3.911499 5.065244 3.139170 1.791704 1.788228 0.000000 2.806278 6.368550 2.903821 6.581896 5.019692 3.158934 4.412899 3.843839 2.180504 5.133738 5.528091 7.586991 5.164812 1.102754 3.961655 7.841405 8.743985 9.186776 9.960830 10.168681 3.715130 4.213976 3.102032 2.489553 5.835505 5.617399 5.235707 5.966683 0.000000 2.790949 7.012010 4.091466 6.861286 6.204304 3.751429 4.883686 3.142962 2.205692 5.955798 5.642511 8.349400 4.466069 1.105738 5.314647 8.863953 9.331620 10.239963 10.642915 11.062976 2.533106 3.592233 2.576786 3.105126 5.609540 5.217703 4.526225 5.023757 1.794562 0.000000 3.468434 7.801807 4.126824 7.874249 6.491313 4.286811 5.662100 4.274773 2.185654 6.561869 6.682536 9.093781 5.332209 1.105468 5.332145 9.401295 10.225702 10.772960 11.492275 11.750169 3.826285 4.962521 2.519022 2.530720 6.796591 5.992479 5.070650 6.070438 1.790547 1.788733 0.000000 4.428801 4.535589 2.084194 5.561798 2.088078 3.332309 3.827978 5.794409 4.637490 3.263341 5.208623 5.208460 6.574188 4.999666 1.094550 4.805837 6.619140 5.985993 7.507535 7.247393 6.451942 5.935760 5.636279 3.988531 6.122750 6.257578 6.758393 7.599823 4.265235 5.826914 5.555385 0.000000 6.363211 2.703315 4.687419 4.103243 2.240016 4.992952 4.192219 7.183755 7.309862 2.752363 4.761848 2.174632 7.716682 7.837670 3.494442 1.092336 3.446854 2.189122 3.923718 3.453714 8.117350 6.815586 8.219831 6.990300 5.838573 7.018284 8.304032 8.493704 7.142878 8.319241 8.693205 3.805979 0.000000 6.995678 2.658274 6.733212 2.406322 5.048279 6.044649 4.605109 6.920970 8.421407 4.049371 3.745402 2.170519 7.037801 9.133402 6.263482 3.444265 1.092010 3.917513 2.187311 3.451135 7.895320 6.167935 9.010903 8.579075 4.263544 6.235909 7.965688 7.290641 8.791699 9.170470 10.196002 7.135137 4.336003 0.000000 8.843724 4.642466 7.189293 5.864205 4.747940 7.482287 6.560335 9.569225 9.821866 5.143510 6.846730 3.429090 10.020187 10.316132 5.951421 2.166462 3.921389 1.095739 3.436432 2.179254 10.521482 9.102907 10.723889 9.487100 7.859755 9.238123 10.655923 10.713683 9.574003 10.767142 11.165953 6.079210 2.512383 5.013195 0.000000 9.313650 4.621019 8.669632 4.833496 6.565463 8.226680 6.836080 9.376552 10.680114 5.945245 6.185627 3.431897 9.509637 11.337148 7.909170 3.927193 2.167410 3.436339 1.095715 2.180874 10.354010 8.631006 11.346291 10.717665 6.773614 8.661139 10.397365 9.788705 10.865466 11.442040 12.377500 8.574310 5.019392 2.514563 4.346322 0.000000 10.079688 5.359076 8.860185 6.149219 6.461213 8.808371 7.603756 10.488080 11.272662 6.364614 7.407117 3.923158 10.776180 11.843580 7.796173 3.449441 3.446182 2.182528 2.183231 1.095438 11.474123 9.855891 12.078874 11.103449 8.239178 9.923606 11.550803 11.265374 11.200666 12.128132 12.798882 8.164476 4.360449 4.358659 2.515989 2.516888 0.000000 C15H17N5 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 0 250.19399999999985 AuxInfo=1/0/N:13,14,8,9,20,18,19,16,17,11,15,12,7,6,10,3,5,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:37NNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;;s1s3;s6;s1;s1;s2s5s7;s4s7;s2;s8;s9;s3s5;s12;s12;s16;s17;s18s19;s8;s8;s9;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8832918 0.1723939 0.1484303 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= 11935 NPrTT= 61197 LenC2= 10341 LenP2D= 33227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -854.101729785439 -854.140047442595 -0.038317657156 -854.341849066958 -0.201801624364 -854.328005844609 0.013843222350 -854.399171394010 -0.071165549401 -854.407532150385 -0.008360756375 -854.408526244029 -0.000994093644 -854.408639141847 -0.000112897818 -854.408658944446 -0.000019802600 -854.408683524006 -0.000024579560 -854.408683182878 0.000000341128 -854.408683960091 -0.000000777214 -854.408684050333 -0.000000090242 -854.408684078112 -0.000000027779 -854.408684080922 -0.000000002810 -854.408684081099 -0.000000000176 -854.408684081177 -0.000000000079 -854.408684081141 0.000000000037 -854.408684081 18 8.502588630732e+02 -4.918915335251e+03 1.747936713022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501079. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 8.13D+02 2.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.08D+02 3.60D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.21D-01 1.27D-01. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.55D-04 2.19D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 9.67D-08 2.74D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.28D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.65D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 533 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.837 -1.565 201.377 1.267 10.107 98.499 596.445 -0.090 430.669 6.615 39.200 156.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2971.200S 2017-11-27T19:14:01.000+01:00 -14.08479 -14.04484 -14.03488 -14.00037 -13.99596 -9.99829 -9.98028 -9.96276 -9.95359 -9.95088 -9.94051 -9.93831 -9.92984 -9.90539 -9.90323 -9.90208 -9.90058 -9.90012 -9.89670 -9.89243 -0.97539 -0.91502 -0.87928 -0.81254 -0.79674 -0.75320 -0.73289 -0.71215 -0.68523 -0.67122 -0.66732 -0.61976 -0.60294 -0.58255 -0.57818 -0.56677 -0.53612 -0.51172 -0.50012 -0.47892 -0.46404 -0.45210 -0.43783 -0.42469 -0.42273 -0.41781 -0.40454 -0.39806 -0.39048 -0.38750 -0.38065 -0.37681 -0.36711 -0.36114 -0.35553 -0.34490 -0.33501 -0.32506 -0.32046 -0.31572 -0.31283 -0.30240 -0.29991 -0.26273 -0.25596 -0.24910 -0.23738 -0.22167 -0.20659 -0.20428 -0.18952 -0.07489 -0.05071 -0.03429 -0.02175 0.00581 0.06684 0.07616 0.07892 0.08929 0.09122 0.09446 0.10019 0.10204 0.11129 0.11364 0.12491 0.13157 0.13797 0.13973 0.14222 0.14902 0.15433 0.15918 0.16498 0.16989 0.17232 0.17613 0.17771 0.18204 0.19469 0.20015 0.20589 0.21378 0.22465 0.23144 0.23179 0.23962 0.24428 0.24923 0.25602 0.26059 0.26675 0.27303 0.27916 0.28331 0.28476 0.28988 0.28997 0.30344 0.31209 0.31504 0.32371 0.33117 0.33598 0.34234 0.34824 0.35448 0.35713 0.36652 0.37192 0.37705 0.38191 0.38580 0.39561 0.39806 0.40235 0.40409 0.41056 0.41784 0.42477 0.42935 0.43174 0.43910 0.44888 0.46980 0.47353 0.48153 0.48354 0.49581 0.52498 0.52927 0.53263 0.56864 0.57700 0.58546 0.58836 0.60214 0.61769 0.62866 0.63451 0.64678 0.66067 0.66417 0.68072 0.68578 0.71280 0.72277 0.73304 0.73516 0.76910 0.78680 0.80476 0.83662 0.86134 0.87484 0.88880 0.89754 0.91233 0.92809 0.94729 0.95613 0.96692 0.97804 0.99743 1.00116 1.01516 1.03837 1.05039 1.06219 1.07463 1.08807 1.08995 1.10029 1.11213 1.12080 1.12538 1.14911 1.15837 1.17918 1.19364 1.21089 1.23287 1.26711 1.27433 1.32025 1.40662 1.41477 1.42460 1.45702 1.48926 1.52109 1.54197 1.59132 22.29400 22.35938 22.48300 22.51004 22.52358 22.56243 22.56531 22.58131 22.60529 22.62002 22.63819 22.64117 22.68922 22.73297 22.77949 31.48693 31.50471 31.51952 31.54994 31.58341 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 N N N N N 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 -0.119143 -0.268231 -0.109704 -0.028461 -0.067685 0.245274 0.019715 -0.393950 -0.356947 0.119800 -0.395497 0.406761 -0.664631 -0.664633 -0.391229 -0.351079 -0.401650 -0.228978 -0.204946 -0.247855 0.231213 0.237990 0.206633 0.264439 0.267453 0.246436 0.222905 0.220646 0.255144 0.204705 0.218431 0.244994 0.317800 0.285565 0.225399 0.226173 0.227144 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 N N N N N C C C C C C C C C C C C C C C -0.119143 -0.268231 -0.109704 -0.028461 -0.067685 0.245274 0.019715 0.075252 0.114125 0.119800 -0.128044 0.406761 0.025355 0.013647 -0.146235 -0.033280 -0.116085 -0.003579 0.021227 -0.020711 0.00000 -1.57274132e+00 7.15691125e-01 1.05672079e-01 3.37836772e+02 -1.56526200e+00 2.01376530e+02 1.26656247e+00 1.01070393e+01 9.84990059e+01 -5.0523 -0.0002 0.0006 0.0007 2.2539 10.7203 35.7733 38.1222 58.7218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7705 38.0634 58.7140 67.6287 97.8254 101.8975 131.5448 150.8273 203.6188 206.7392 220.6958 237.7040 263.7510 283.6744 311.4437 321.5422 335.4686 382.5422 407.6698 411.0412 497.0252 507.3111 522.5975 558.5512 593.1921 604.2234 615.7041 636.3292 661.2946 676.8052 702.9654 704.0717 771.7908 772.5335 785.9080 789.3428 819.2598 833.2985 861.1606 883.7954 931.3176 936.2147 941.8636 953.4485 987.2232 992.4573 1004.4937 1007.2934 1024.6554 1044.4928 1063.5772 1074.8396 1081.3543 1095.6387 1097.9473 1122.0579 1171.0882 1180.7966 1190.3117 1211.7220 1234.9965 1259.6349 1291.6568 1301.2243 1308.6165 1330.0249 1340.0927 1346.6679 1359.0000 1373.8897 1384.7302 1386.1896 1391.7218 1395.6144 1419.2374 1447.6039 1449.7089 1467.9671 1470.1019 1476.4945 1484.1705 1486.3655 1490.0747 1497.6617 1516.7237 1573.5289 1595.5715 1613.0976 2984.8431 2988.1716 3004.1683 3011.8920 3060.8078 3071.9507 3085.5619 3092.2250 3097.5819 3106.0889 3128.3132 3140.4612 3154.5138 3159.6408 3174.0642 3188.2964 3229.3195 4.6956 3.5336 4.1902 3.0134 3.4732 4.2843 3.6919 3.6829 1.8065 6.0980 1.0454 1.9966 4.1980 4.0292 3.5760 4.0795 3.4897 2.7962 5.1618 2.9908 3.9422 3.4783 3.2293 3.8305 5.1930 5.8225 6.6510 6.4301 7.1672 10.3266 2.1363 6.5493 1.5959 1.4382 1.9891 1.9079 2.3777 1.5031 1.2466 4.3378 2.1594 1.4401 1.4033 4.7725 6.2031 1.3409 3.5269 1.3001 2.5935 3.2631 2.8761 2.1025 1.8695 1.6779 1.7629 4.4701 1.0589 1.9782 1.2105 2.3490 2.3607 2.6472 1.3632 1.9584 2.4143 1.4808 2.6134 1.4825 1.4492 2.3614 1.2280 5.8703 1.3589 3.3346 2.3975 2.2816 1.3371 1.0464 1.0491 1.6168 1.0544 1.3284 2.7649 1.2646 6.5150 5.4552 6.9073 5.9385 1.0361 1.0358 1.0649 1.0620 1.1009 1.0989 1.0993 1.0969 1.1014 1.1019 1.0853 1.0908 1.0919 1.0966 1.0970 1.0951 1.0967 0.0035 0.0030 0.0085 0.0081 0.0196 0.0262 0.0376 0.0494 0.0441 0.1536 0.0300 0.0665 0.1721 0.1910 0.2044 0.2485 0.2314 0.2411 0.5054 0.2977 0.5738 0.5274 0.5196 0.7041 1.0766 1.2524 1.4855 1.5340 1.8467 2.7870 0.6220 1.9128 0.5601 0.5057 0.7239 0.7004 0.9403 0.6149 0.5447 1.9963 1.1035 0.7437 0.7335 2.5562 3.5620 0.7781 2.0967 0.7772 1.6043 2.0975 1.9169 1.4311 1.2880 1.1867 1.2521 3.3159 0.8556 1.6250 1.0105 2.0321 2.1214 2.4748 1.3400 1.9537 2.4360 1.5434 2.7652 1.5840 1.5770 2.6262 1.3873 6.6459 1.5507 3.8267 2.8452 2.8171 1.6557 1.3286 1.3359 2.0767 1.3684 1.7291 3.6170 1.6712 8.8303 7.9581 10.3608 9.1044 5.4389 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