Gaussian 09 GINC-KIMIK2027 CBGUSER 000240177 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 430.2652999999997 0 1 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24178.inp" -scrdir="/scratch/" chk=000240177.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 000240177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 31 31 32 32 33 9 10 9 10 11 11 8 12 17 14 34 20 21 28 15 18 15 16 22 20 21 35 19 23 26 27 19 36 37 24 25 29 38 30 39 28 40 28 41 31 42 32 43 30 44 45 33 46 33 47 48 1.2148 1.2118 1.2337 1.2154 1.2181 1.2186 1.4244 1.4733 1.4733 1.3606 1.0555 1.4587 1.4916 1.4705 1.3761 1.4311 1.4304 1.4196 1.4317 1.4492 1.4441 1.0882 1.4319 1.4309 1.4039 1.4023 1.3704 1.0933 1.0913 1.4045 1.3808 1.3723 1.0891 1.3724 1.0896 1.3927 1.1084 1.4146 1.1039 1.3962 1.09 1.3976 1.0958 1.4261 1.0897 1.0894 1.4 1.0902 1.3983 1.0906 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 12 7 7 14 1 1 3 2 2 4 5 5 6 7 7 15 15 15 16 8 8 20 12 12 13 13 13 19 7 7 26 12 12 19 16 16 18 9 9 14 10 10 14 13 13 29 16 16 30 20 20 28 21 21 28 17 17 31 17 17 32 11 11 24 22 22 30 23 23 29 26 26 33 27 27 33 31 31 32 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 12 17 17 14 34 34 3 20 20 4 21 21 6 28 28 15 18 18 16 22 22 20 21 21 13 35 35 19 23 23 26 27 27 19 36 36 18 37 37 14 24 24 14 25 25 29 38 38 30 39 39 28 40 40 28 41 41 31 42 42 32 43 43 24 25 25 30 44 44 29 45 45 33 46 46 33 47 47 32 48 48 112.123 109.8688 113.4823 120.6146 118.6206 120.6035 123.5686 118.3209 118.1102 126.16 117.372 116.3599 125.5681 117.2568 117.1751 124.7969 113.6134 121.5723 119.4561 121.3157 119.2279 118.943 124.8427 116.1689 119.5054 122.3726 118.1205 119.2485 119.1875 121.5634 122.4785 116.3594 121.146 119.3155 119.1621 121.5077 120.8997 118.6822 120.4159 122.9334 116.3112 120.7506 122.1822 115.8329 121.9489 120.3109 118.7992 120.8898 120.4014 118.6751 120.9235 120.502 119.6187 119.879 119.9815 121.4056 118.6079 119.0779 120.8919 120.024 119.0026 120.4413 120.5512 120.2405 119.4266 120.3257 120.4817 120.848 118.6703 120.3906 120.9014 118.708 120.2619 119.7649 119.9732 120.3449 119.5736 120.0814 120.1651 119.8823 119.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 17 17 8 8 17 17 8 8 12 12 7 7 34 34 1 1 3 3 2 2 4 4 5 5 6 6 7 7 18 18 7 7 15 15 16 16 22 22 15 15 22 22 15 15 16 16 8 8 21 21 8 8 20 20 13 13 23 23 13 13 19 19 7 7 27 27 7 7 26 26 12 12 36 36 9 9 14 14 10 10 14 14 13 13 38 38 16 16 39 39 20 20 40 40 21 21 41 41 17 17 42 42 17 17 43 43 22 22 44 44 26 26 46 46 27 27 47 47 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 8 8 8 8 12 12 12 12 17 17 17 17 14 14 14 14 20 20 20 20 21 21 21 21 28 28 28 28 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 26 26 26 26 27 27 27 27 19 19 19 19 24 24 24 24 25 25 25 25 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 30 30 30 30 33 33 33 33 33 33 33 33 14 34 14 34 15 18 15 18 26 27 26 27 20 21 20 21 14 24 14 24 14 25 14 25 24 25 24 25 13 35 13 35 19 36 19 36 12 35 12 35 19 23 19 23 29 38 29 38 9 24 9 24 10 25 10 25 18 37 18 37 30 39 30 39 31 42 31 42 32 43 32 43 16 37 16 37 28 40 28 40 28 41 28 41 30 44 30 44 29 45 29 45 11 25 11 25 11 24 11 24 33 46 33 46 33 47 33 47 23 45 23 45 32 48 32 48 31 48 31 48 101.5155 -83.0721 -131.3082 44.1042 30.0411 -148.4584 -95.172 86.3286 -87.8985 93.5479 38.5136 -140.0399 -175.8649 1.5843 8.8141 -173.7368 -177.5056 3.2894 2.6671 -176.5379 -106.8045 75.3404 76.7401 -101.115 1.0616 -179.9134 -178.9385 0.0865 -178.2529 1.2883 0.1333 179.6745 178.7901 0.1602 0.2364 -178.3935 -0.5177 179.9217 179.7059 0.1453 0.5352 -179.7296 -179.6836 0.0515 179.7179 -0.3716 -0.059 179.8515 -6.8411 172.3296 175.4914 -5.3378 11.3592 -170.9161 -171.128 6.5967 -0.1692 179.298 -179.8979 -0.4306 -0.0093 -179.9133 179.7195 -0.1845 -178.0511 1.0471 0.4344 179.5327 178.0993 -1.0985 -0.4749 -179.6728 -0.2152 -179.6733 178.3814 -1.0766 -179.7701 0.4269 1.0063 -178.7967 174.4236 -4.7487 -3.4369 177.3907 0.0237 179.9533 -179.885 0.0447 -0.0266 -179.9509 179.8752 -0.049 -178.5168 2.4671 1.2857 -177.7304 179.6951 -1.2808 -1.1096 177.9146 -0.2551 179.7217 -179.3613 0.6155 0.3372 -179.5855 179.5342 -0.3885 0.0197 179.9455 -179.9115 0.0144 0.125 -179.9548 -179.8517 0.0685 -0.1668 179.9131 179.7555 -0.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 262 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 137241 LenC2= 21068 LenP2D= 64112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.37D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00447 0.00756 0.00906 0.01128 0.01279 0.01389 0.01557 0.01617 0.01621 0.01677 0.01704 0.01720 0.01730 0.01854 0.01927 0.01933 0.01947 0.01979 0.02018 0.02040 0.02044 0.02068 0.02074 0.02084 0.02096 0.02096 0.02102 0.02107 0.02111 0.02115 0.02118 0.02122 0.02155 0.02160 0.02177 0.02211 0.02273 0.02660 0.03240 0.03489 0.07164 0.08768 0.09219 0.09767 0.15447 0.15771 0.15925 0.15960 0.15969 0.15996 0.15998 0.15999 0.16000 0.16000 0.16002 0.16009 0.16021 0.16043 0.16092 0.20976 0.21911 0.21994 0.22057 0.22300 0.22452 0.22938 0.23446 0.23478 0.23591 0.23992 0.24195 0.24362 0.24438 0.24736 0.24920 0.24987 0.25000 0.25024 0.25067 0.25239 0.25411 0.25737 0.27623 0.30919 0.32287 0.32810 0.33252 0.34069 0.34123 0.34345 0.34489 0.34670 0.34726 0.34742 0.34793 0.34811 0.34843 0.34852 0.34879 0.34914 0.35057 0.35308 0.36003 0.36319 0.36975 0.37844 0.38660 0.39001 0.39280 0.39682 0.40149 0.40691 0.40994 0.41730 0.41856 0.42118 0.42545 0.43538 0.45086 0.45443 0.45803 0.45846 0.46199 0.47773 0.48154 0.48558 0.49238 0.49766 0.50950 0.59577 0.65144 0.89181 0.92974 0.96092 0.96193 0.98486 0.99242 RFO step: Lambda=-1.05741264D-07. 1 2 0.00117222 0.00000073 0.00000039 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.43282 2.43113 2.48746 2.43857 2.44031 2.44365 2.65709 2.73694 2.71725 2.59756 1.96479 2.76364 2.81350 2.78656 2.64361 2.71370 2.70587 2.73917 2.71074 2.73765 2.71767 2.07156 2.71206 2.70678 2.68410 2.68442 2.62951 2.06683 2.07086 2.66368 2.62835 2.63945 2.07204 2.64064 2.07183 2.64342 2.06608 2.67822 2.06659 2.66397 2.06660 2.66309 2.06505 2.70549 2.06972 2.06965 2.67328 2.06996 2.67202 2.06954 2.06885 2.03891 2.01127 2.14874 2.13158 2.10251 2.02492 2.13712 2.08319 2.06285 2.18548 2.06047 2.03245 2.17424 2.05894 2.05001 2.11703 2.06239 2.10322 2.08107 2.12606 2.07599 2.12371 2.14379 2.01358 2.10341 2.10508 2.07468 2.07046 2.07964 2.13307 2.10671 2.08289 2.09342 2.08991 2.08529 2.10775 2.11810 2.07720 2.08760 2.11950 2.03561 2.12748 2.09940 2.02926 2.14997 2.10525 2.07894 2.09899 2.10606 2.07625 2.10087 2.08270 2.09058 2.10971 2.07225 2.11617 2.09427 2.08768 2.10013 2.09523 2.08904 2.09246 2.10156 2.08644 2.07956 2.11697 2.10145 2.09599 2.08574 2.09796 2.09821 2.08701 2.10712 2.08049 2.09545 2.10635 2.08090 2.09586 2.08264 2.09993 2.10061 1.18660 -1.71115 -2.37012 1.01531 0.50417 -2.60221 -2.18677 0.99003 -2.49599 0.62575 0.20144 -2.96000 -2.69695 0.37168 0.21095 -3.00360 2.99702 -0.10827 -0.13640 3.04150 -2.22473 1.01612 1.01630 -2.02604 -0.00408 3.11568 3.13630 -0.02712 -3.10443 0.04426 0.00113 -3.13336 3.12183 0.00344 0.01515 -3.10324 -0.01519 3.11943 3.13872 -0.00985 0.01317 -3.13488 -3.14038 -0.00524 3.13195 -0.00933 0.00264 -3.13865 -0.09271 3.01066 3.11673 -0.06309 0.26467 -2.98330 -2.94563 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0.00024 0.00021 -0.00086 -0.00083 -0.00084 -0.00080 -0.00137 -0.00121 -0.00128 -0.00111 0.00014 0.00011 0.00015 0.00012 -0.00005 -0.00002 -0.00003 0.00001 0.00011 -0.00004 0.00009 -0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00005 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00010 -0.00004 -0.00008 0.00022 0.00003 0.00019 -0.00001 0.00012 -0.00011 0.00007 -0.00015 0.00001 0.00002 0.00005 0.00006 -0.00022 -0.00019 0.00015 0.00017 0.00028 0.00025 -0.00008 -0.00011 -0.00014 0.00009 0.00001 0.00024 0.00012 0.00003 0.00016 0.00006 -0.00016 -0.00004 0.00002 0.00013 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00017 -0.00014 -0.00007 -0.00004 0.00008 0.00005 -0.00003 -0.00006 -0.00007 0.00005 -0.00009 0.00003 -0.00006 0.00005 -0.00003 0.00008 -0.00004 0.00001 -0.00002 0.00002 -0.00007 0.00003 -0.00020 -0.00009 0.00014 0.00004 0.00003 -0.00008 -0.00006 0.00000 -0.00004 0.00004 -0.00004 -0.00004 -0.00006 0.00000 -0.00024 -0.00002 0.00004 0.00016 0.00008 0.00011 0.00005 -0.00008 -0.00006 0.00007 0.00004 0.00009 0.00004 -0.00002 -0.00006 0.00003 0.00010 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00006 0.00001 -0.00001 0.00004 0.00027 0.00029 0.00009 -0.00013 -0.00006 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00011 0.00011 0.00000 0.00002 0.00000 -0.00002 -0.00020 0.00033 -0.00012 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00005 0.00005 -0.00011 0.00002 0.00004 -0.00006 -0.00001 0.00005 -0.00005 -0.00001 -0.00007 0.00008 0.00006 -0.00013 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00010 -0.00005 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00005 0.00003 -0.00008 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00008 0.00004 -0.00005 0.00004 0.00001 -0.00150 -0.00104 -0.00004 0.00042 0.00087 0.00106 -0.00070 -0.00051 -0.00156 -0.00196 -0.00006 -0.00046 0.00047 0.00061 0.00002 0.00016 -0.00107 -0.00122 -0.00109 -0.00124 -0.00130 -0.00109 -0.00155 -0.00134 0.00016 0.00004 0.00023 0.00010 0.00009 0.00003 -0.00010 -0.00016 -0.00010 -0.00014 0.00009 0.00005 0.00004 0.00010 0.00007 0.00013 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00015 0.00000 -0.00031 -0.00015 0.00011 -0.00013 0.00024 0.00000 -0.00002 -0.00011 -0.00002 -0.00011 0.00002 0.00003 0.00002 0.00002 -0.00018 -0.00019 0.00022 0.00021 0.00024 0.00020 -0.00016 -0.00019 -0.00003 0.00006 0.00001 0.00010 0.00036 0.00019 0.00021 0.00004 -0.00014 -0.00007 0.00009 0.00015 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00024 -0.00011 -0.00007 0.00006 0.00009 -0.00004 0.00003 -0.00010 -0.00012 0.00001 -0.00011 0.00002 -0.00002 0.00005 0.00002 0.00009 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00019 -0.00008 0.00013 0.00001 0.00005 -0.00006 2.43275 2.43113 2.48742 2.43861 2.44027 2.44361 2.65703 2.73694 2.71701 2.59753 1.96483 2.76380 2.81358 2.78667 2.64366 2.71362 2.70581 2.73924 2.71078 2.73775 2.71771 2.07154 2.71199 2.70681 2.68420 2.68440 2.62956 2.06683 2.07085 2.66368 2.62836 2.63943 2.07203 2.64062 2.07182 2.64342 2.06607 2.67817 2.06658 2.66392 2.06659 2.66313 2.06505 2.70551 2.06972 2.06965 2.67333 2.06996 2.67196 2.06954 2.06884 2.03895 2.01153 2.14903 2.13167 2.10239 2.02486 2.13711 2.08318 2.06286 2.18554 2.06045 2.03243 2.17427 2.05893 2.04999 2.11692 2.06250 2.10322 2.08109 2.12606 2.07597 2.12350 2.14412 2.01346 2.10340 2.10505 2.07471 2.07043 2.07963 2.13311 2.10676 2.08293 2.09331 2.08993 2.08534 2.10769 2.11809 2.07726 2.08756 2.11949 2.03555 2.12756 2.09945 2.02913 2.15002 2.10527 2.07893 2.09899 2.10607 2.07624 2.10087 2.08265 2.09068 2.10966 2.07226 2.11617 2.09426 2.08773 2.10011 2.09519 2.08909 2.09249 2.10148 2.08642 2.07956 2.11699 2.10146 2.09600 2.08573 2.09797 2.09822 2.08700 2.10714 2.08047 2.09545 2.10638 2.08082 2.09590 2.08259 2.09997 2.10062 1.18510 -1.71219 -2.37015 1.01574 0.50504 -2.60115 -2.18748 0.98951 -2.49755 0.62379 0.20138 -2.96047 -2.69649 0.37229 0.21097 -3.00344 2.99595 -0.10949 -0.13748 3.04026 -2.22603 1.01503 1.01474 -2.02738 -0.00392 3.11572 3.13653 -0.02702 -3.10434 0.04429 0.00104 -3.13352 3.12173 0.00330 0.01524 -3.10319 -0.01515 3.11953 3.13879 -0.00973 0.01319 -3.13486 -3.14039 -0.00525 3.13191 -0.00936 0.00262 -3.13865 -0.09286 3.01067 3.11642 -0.06324 0.26478 -2.98344 -2.94539 0.08958 0.00294 3.11903 -3.13199 -0.01589 0.00380 -3.13671 3.13870 -0.00181 3.13343 0.01034 0.01221 -3.11088 -3.12131 0.03731 0.00019 -3.12438 -0.01713 -3.13307 3.10100 -0.01494 3.10576 -0.01466 0.00050 -3.11992 2.98770 -0.11995 -0.05125 3.12429 0.00154 3.14106 -3.14038 -0.00085 0.00035 -3.14032 3.14085 0.00017 -3.12122 0.04282 -0.00103 -3.12018 -3.13770 -0.01847 -0.02962 3.08962 -0.01378 -3.13848 3.10936 -0.01534 -0.01125 -3.13934 3.11323 -0.01487 -0.00308 3.13759 3.14057 -0.00194 0.00288 -3.13449 3.12743 -0.00994 0.00975 -3.13607 3.13773 -0.00809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.005198 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.752708e-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 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 31 31 32 32 33 9 10 9 10 11 11 8 12 17 14 34 20 21 28 15 18 15 16 22 20 21 35 19 23 26 27 19 36 37 24 25 29 38 30 39 28 40 28 41 31 42 32 43 30 44 45 33 46 33 47 48 1.2874 1.2865 1.3163 1.2904 1.2914 1.2931 1.4061 1.4483 1.4379 1.3746 1.0397 1.4625 1.4888 1.4746 1.3989 1.436 1.4319 1.4495 1.4345 1.4487 1.4381 1.0962 1.4352 1.4324 1.4204 1.4205 1.3915 1.0937 1.0958 1.4096 1.3909 1.3967 1.0965 1.3974 1.0964 1.3988 1.0933 1.4173 1.0936 1.4097 1.0936 1.4092 1.0928 1.4317 1.0952 1.0952 1.4146 1.0954 1.414 1.0952 1.0948 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 12 7 7 14 1 1 3 2 2 4 5 5 6 7 7 15 15 15 16 8 8 20 12 12 13 13 13 19 7 7 26 12 12 19 16 16 18 9 9 14 10 10 14 13 13 29 16 16 30 20 20 28 21 21 28 17 17 31 17 17 32 11 11 24 22 22 30 23 23 29 26 26 33 27 27 33 31 31 32 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 12 17 17 14 34 34 3 20 20 4 21 21 6 28 28 15 18 18 16 22 22 20 21 21 13 35 35 19 23 23 26 27 27 19 36 36 18 37 37 14 24 24 14 25 25 29 38 38 30 39 39 28 40 40 28 41 41 31 42 42 32 43 43 24 25 25 30 44 44 29 45 45 33 46 46 33 47 47 32 48 48 116.8212 115.237 123.1135 122.1305 120.4652 116.0193 122.4477 119.3582 118.1924 125.2188 118.0565 116.4505 124.5747 117.9685 117.4568 121.297 118.1661 120.5059 119.2365 121.8141 118.9457 121.6794 122.8304 115.3696 120.5166 120.612 118.8701 118.6284 119.1545 122.216 120.7055 119.3406 119.9441 119.7428 119.4785 120.7651 121.3582 119.0151 119.6108 121.4386 116.6321 121.8954 120.2866 116.2679 123.1841 120.6221 119.1145 120.2634 120.6683 118.9605 120.3712 119.3297 119.7813 120.8775 118.7311 121.2478 119.9926 119.615 120.3287 120.0478 119.6933 119.8891 120.4103 119.5444 119.1498 121.2936 120.4044 120.0912 119.5044 120.2043 120.2188 119.5769 120.7293 119.2035 120.0602 120.6848 119.2266 120.0842 119.3267 120.3169 120.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 17 17 8 8 17 17 8 8 12 12 7 7 34 34 1 1 3 3 2 2 4 4 5 5 6 6 7 7 18 18 7 7 15 15 16 16 22 22 15 15 22 22 15 15 16 16 8 8 21 21 8 8 20 20 13 13 23 23 13 13 19 19 7 7 27 27 7 7 26 26 12 12 36 36 9 9 14 14 10 10 14 14 13 13 38 38 16 16 39 39 20 20 40 40 21 21 41 41 17 17 42 42 17 17 43 43 22 22 44 44 26 26 46 46 27 27 47 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 8 8 8 8 12 12 12 12 17 17 17 17 14 14 14 14 20 20 20 20 21 21 21 21 28 28 28 28 15 15 15 15 18 18 18 18 15 15 15 15 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 26 26 26 26 27 27 27 27 19 19 19 19 24 24 24 24 25 25 25 25 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 30 30 30 30 33 33 33 33 33 33 33 14 34 14 34 15 18 15 18 26 27 26 27 20 21 20 21 14 24 14 24 14 25 14 25 24 25 24 25 13 35 13 35 19 36 19 36 12 35 12 35 19 23 19 23 29 38 29 38 9 24 9 24 10 25 10 25 18 37 18 37 30 39 30 39 31 42 31 42 32 43 32 43 16 37 16 37 28 40 28 40 28 41 28 41 30 44 30 44 29 45 29 45 11 25 11 25 11 24 11 24 33 46 33 46 33 47 33 47 23 45 23 45 32 48 32 48 31 48 31 67.9871 -98.0419 -135.7977 58.1732 28.8871 -149.0957 -125.2929 56.7243 -143.0097 35.853 11.5416 -169.5958 -154.5241 21.2958 12.0865 -172.0936 171.7166 -6.2032 -7.815 174.2652 -127.4676 58.2194 58.2295 -116.0835 -0.2336 178.5154 179.6969 -1.5541 -177.871 2.5359 0.0649 -179.5283 178.8675 0.197 0.8682 -177.8023 -0.8701 178.7301 179.8353 -0.5646 0.7545 -179.6152 -179.9304 -0.3001 179.4478 -0.5348 0.1511 -179.8314 -5.3116 172.4982 178.5752 -3.615 15.1643 -170.9307 -168.7722 5.1328 0.1698 178.7138 -179.4485 -0.9046 0.2167 -179.7217 179.8331 -0.1052 179.5425 0.6031 0.6866 -178.2528 -178.8515 2.126 0.0199 -179.0026 -0.9796 -179.515 177.6735 -0.8619 177.9263 -0.8511 0.0167 -178.7607 171.1903 -6.8682 -2.9413 179.0002 0.0864 179.9687 -179.9313 -0.0489 0.0203 -179.9262 179.9578 0.0113 -178.8188 2.4597 -0.0552 -178.7767 -179.7824 -1.056 -1.6988 177.0276 -0.7831 -179.8224 178.1593 -0.88 -0.6434 -179.8741 178.374 -0.8567 -0.1754 179.7714 179.9416 -0.1116 0.1681 -179.5962 179.1992 -0.565 0.5516 -179.6842 179.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.2652999999997 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.913641 0.000000 2.157523 6.063737 0.000000 6.566776 2.164175 5.660111 0.000000 4.737743 6.508077 6.185419 6.625534 0.000000 6.133675 5.292671 7.026890 5.604344 2.166923 0.000000 5.539397 3.131181 3.885473 2.994728 7.350851 6.995313 0.000000 4.115271 3.696990 2.564113 3.430941 6.321985 6.328498 1.424373 0.000000 1.214765 5.893270 1.233679 5.544554 4.986365 5.981293 4.327964 2.904380 0.000000 6.128248 1.211809 5.311809 1.215376 5.997660 4.974629 2.708784 3.028487 5.108994 0.000000 4.962976 5.390384 6.021763 5.570870 1.218114 1.218578 6.545425 5.675144 4.912557 4.920942 0.000000 6.226719 3.356404 4.565498 4.026187 7.954270 7.555875 1.473285 2.404160 5.053617 3.449955 7.152942 0.000000 7.133306 5.148455 5.596503 6.328410 9.032220 8.834169 3.815529 4.266914 6.137161 5.543868 8.382421 2.424550 0.000000 3.631800 3.369386 2.831199 3.148204 5.005729 4.991724 2.419470 1.360568 2.554639 2.569954 4.322810 3.318421 5.063720 0.000000 6.000051 4.441905 4.334825 5.253450 8.156429 8.037288 2.525507 2.872025 4.921194 4.560386 7.505654 1.376106 1.430365 3.800656 0.000000 8.270797 4.949961 6.764691 6.368022 9.650797 9.145577 4.274100 5.046156 7.229882 5.600912 8.873413 2.806480 1.419587 5.756857 2.461345 0.000000 6.203203 4.253515 4.329783 3.538081 8.469840 8.168460 1.473254 2.371859 5.011025 3.719080 7.699289 2.463900 4.625749 3.505207 3.387584 5.054064 0.000000 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5.571843 2.444213 0.000000 4.057477 4.353671 4.733578 4.431488 2.299342 2.298736 5.109911 4.206939 3.727449 3.751428 1.470526 5.783166 7.151727 2.852786 6.169282 7.703046 6.252281 6.448971 7.361658 2.428559 2.420722 7.893905 8.863825 1.392708 1.414616 7.376224 6.457259 0.000000 8.653117 7.321223 7.325866 8.704764 10.572483 10.529789 6.229136 6.518885 7.852746 7.838119 10.062210 4.856845 2.432296 7.220802 3.743781 2.817950 6.970771 5.078767 4.249715 7.792194 7.749972 1.372312 2.428431 8.642271 8.574821 6.627129 8.308984 8.984878 0.000000 9.617092 7.183100 8.257195 8.734349 11.108764 10.794411 6.521868 7.056430 8.737721 7.879429 10.477414 5.059698 2.818263 7.725534 4.248512 2.432807 7.263687 4.870735 3.747479 8.478527 8.028323 2.429469 1.372390 9.280686 8.844763 7.011784 8.508901 9.432369 1.426061 0.000000 7.658550 6.575984 5.583601 5.755297 10.644291 10.512521 3.784492 4.456368 6.569906 6.099375 9.969277 4.282943 5.757592 5.709048 4.776494 6.213720 2.413640 4.888215 5.807187 6.660737 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6.197226 9.450395 0.000000 6.071948 2.778202 6.155792 3.588397 3.985376 2.430149 4.959784 4.633711 5.379818 2.650863 2.703935 5.107596 6.139013 3.479887 5.524873 6.362972 6.027257 5.354134 5.979792 3.919200 2.169905 6.962569 7.339534 3.438902 1.093593 7.173305 6.238321 2.180390 7.840782 8.012242 8.298300 7.516193 8.459902 5.508304 5.742389 5.392580 6.474675 7.122699 7.760509 4.343728 0.000000 7.813118 5.121109 5.881754 4.995559 9.998262 9.510453 2.722589 3.969664 6.623174 4.982457 9.117129 2.631086 4.261466 5.136855 3.509382 4.282168 2.186802 2.676093 3.557929 6.337436 5.537947 5.471185 5.502690 7.528018 6.842722 1.093596 3.452551 7.726472 6.437308 6.453044 2.174193 3.920913 3.443692 4.243067 4.054537 2.718342 4.141884 5.842236 5.892440 8.430995 7.349324 0.000000 6.019906 4.475516 4.219474 2.522429 7.930706 7.624525 2.687450 2.579243 4.783221 3.390995 7.119647 4.122204 6.460160 3.282850 5.094196 6.953847 2.181556 4.846722 6.226279 4.356354 3.732093 7.573443 8.383368 5.473110 4.987820 3.448886 1.092775 5.730688 8.868318 9.229631 3.918720 2.176967 3.444067 2.862935 5.034631 4.540879 6.927086 7.530697 8.919255 6.356488 5.610802 4.355592 0.000000 7.869306 8.107017 7.750906 9.406821 9.111974 9.273536 7.145814 7.336356 7.607326 8.375241 8.792035 5.894969 3.453302 7.437816 4.665708 3.943402 8.236037 6.197986 5.378230 7.514026 7.797839 2.164354 3.438027 7.859400 8.103519 8.239828 9.513107 8.115255 1.095247 2.189470 9.515413 10.626405 10.639513 7.467698 4.825482 7.274927 6.002583 2.498468 4.347336 8.159584 8.600919 7.396779 9.736041 0.000000 9.654729 7.905455 9.284549 9.588574 10.206505 9.807078 7.625084 8.197541 9.168900 8.524890 9.633500 6.194319 3.947114 8.329497 5.378826 3.453050 8.592388 5.900896 4.673266 8.756676 8.333529 3.439647 2.166250 9.080954 8.640562 8.381075 9.961068 8.996152 2.190229 1.095211 9.588515 10.986810 10.830783 8.575613 5.996181 6.829809 4.841590 4.347072 2.502909 9.590492 8.872366 7.420908 10.307788 2.511669 0.000000 9.573799 6.854487 7.411224 6.179436 12.009953 11.482932 4.647308 5.731455 8.357620 6.613396 11.111202 5.014119 6.735044 6.981433 5.951656 6.670873 3.435394 4.938348 5.809740 8.195215 7.386799 7.886549 7.779208 9.460152 8.747539 2.166556 3.921450 9.689320 8.808405 8.762483 1.095376 3.436471 2.180235 5.837194 6.347074 4.570976 6.124536 8.196488 8.010915 10.360692 9.206596 2.491807 5.014078 9.732273 9.659545 0.000000 8.160900 6.418018 6.154692 4.461139 10.362326 9.998555 4.631115 4.870815 6.977024 5.542951 9.555746 5.938222 8.300742 5.760829 7.000656 8.637511 3.435832 6.394301 7.749015 6.779000 6.167764 9.459865 10.030934 7.926650 7.407193 3.922738 2.166206 8.199584 10.708957 10.969461 3.436558 1.095152 2.179708 4.912639 7.003836 5.862897 8.283566 9.462553 10.449873 8.755412 7.914740 5.016044 2.497198 11.601907 12.020964 4.346098 0.000000 9.732964 7.401383 7.534618 5.991456 12.183788 11.710227 5.367110 6.086333 8.515929 6.853675 11.315056 6.287598 8.426788 7.239678 7.349469 8.539469 3.929368 6.440617 7.596702 8.388056 7.652796 9.606173 9.798264 9.640701 8.995629 3.446034 3.444968 9.902385 10.702536 10.792038 2.182500 2.182319 1.094790 6.109058 7.538651 5.882218 7.969364 9.756201 10.086653 10.512886 9.459770 4.346412 4.348494 11.619661 11.764013 2.515972 2.516229 0.000000 0.1378091 0.1107487 0.0830206 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= 337 337 337 337 338 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 137241 LenC2= 21313 LenP2D= 64871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 339 341 341 342 343 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1569.36225750147 -1568.55107247648 0.811185024986 -1564.93416108857 3.616911387908 -1569.68422864418 -4.750067555611 -1569.99102850405 -0.306799859862 -1569.88923100045 0.101797503594 -1570.08592791988 -0.196696919425 -1570.16530676328 -0.079378843401 -1570.16607157048 -0.000764807205 -1570.16724836391 -0.001176793429 -1570.16744623564 -0.000197871732 -1570.16746210216 -0.000015866512 -1570.16746710711 -0.000005004956 -1570.16752245140 -0.000055344283 -1570.16752667648 -0.000004225089 -1570.16746374382 0.000062932668 -1570.16753931588 -0.000075572066 -1570.16754342719 -0.000004111308 -1570.16754357130 -0.000000144107 -1570.16754359210 -0.000000020808 -1570.16754359368 -0.000000001572 -1570.16754359378 -0.000000000107 -1570.16754359384 -0.000000000053 -1570.16754359391 -0.000000000075 -1570.16754359 24 1.565156552460e+03 -1.022438485168e+04 3.809452739988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. 2.25880121e+00 -1.20752406e+00 2.73513683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.061094270 0.020861755 -0.075398955 -0.019910839 -0.073553773 0.066329521 0.088574857 -0.034349684 -0.012955500 0.058778324 0.078706452 0.012509261 -0.052795027 0.008321643 -0.084037559 -0.033251645 0.018016877 0.093013794 0.006060110 -0.014441104 -0.007631134 0.015216822 0.000641610 -0.004271056 -0.020962506 0.009560767 0.067938369 -0.034785995 -0.005662886 -0.068368151 0.070133037 -0.021458492 -0.008311073 -0.000754866 0.019412422 0.014652586 -0.001820440 0.003124729 -0.015941279 0.000182946 -0.000555832 -0.010201224 -0.002487552 -0.009186544 -0.005518677 0.001574853 -0.004104981 0.016312697 -0.010797622 0.003303643 0.009956151 0.001957981 0.011875547 -0.003496531 0.001051122 -0.014776944 0.006498869 -0.012160607 0.005159339 0.021078146 0.001131364 -0.004177821 -0.015168573 0.000944767 0.015409703 -0.004572563 0.002238575 0.012557069 0.010501379 -0.009073601 0.003042878 -0.014435193 -0.011397152 0.004866509 0.008334274 -0.005374485 -0.008058233 -0.002001365 -0.005372419 0.007282952 0.003394678 0.016267039 -0.005028129 0.002747010 -0.001165615 -0.016972845 0.001933760 -0.002297273 -0.015074371 -0.008126141 0.008605803 -0.003953741 -0.005369943 0.001146463 0.011001439 0.003268575 0.011380197 0.003233435 -0.001534397 -0.013882807 0.005487454 0.011885161 -0.001537241 0.002596188 -0.004908109 0.000530283 0.000227833 -0.000754088 -0.000001209 -0.000536673 0.003145963 -0.000553851 0.000708561 -0.004918093 0.000426087 -0.001002621 0.004324899 0.005568840 -0.001413328 0.007501546 0.003066933 -0.001046782 -0.004855615 -0.000932698 -0.003413383 0.000164336 0.001304701 -0.002866129 -0.001157093 -0.000603294 -0.002346601 -0.003160840 -0.000067122 -0.003602151 0.002127376 0.002452099 -0.001873841 -0.001688848 0.000919776 0.002863242 0.001234011 0.003567155 0.001194842 -0.000070365 0.093013794 0.023893182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1570.22344381464 -1570.22342482981 0.000018984836 -1570.22341859025 0.000006239556 -1570.22342402281 -0.000005432563 -1570.22342859221 -0.000004569396 -1570.22344273881 -0.000014146600 -1570.22341780427 0.000024934538 -1570.22344145865 -0.000023654382 -1570.22344369755 -0.000002238897 -1570.22344374488 -0.000000047334 -1570.22344374543 -0.000000000548 -1570.22344374630 -0.000000000869 -1570.22344374660 -0.000000000300 -1570.22344374648 0.000000000122 -1570.22344375 14 1.563144928911e+03 -1.023972689746e+04 3.818323449571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. (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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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13277 0.85880 0.99320 0.93386 1.11518 1.04844 1.12016 0.30428 0.36315 0.31226 1.13279 0.85877 0.99414 0.94064 1.18533 1.07971 1.01252 0.39811 0.30931 0.25484 1.13273 0.85889 0.98317 0.94343 0.87583 1.08810 1.33199 0.17832 0.41084 0.45139 1.13278 0.85876 0.99403 0.93765 1.02702 0.93256 1.31810 0.29888 0.23628 0.43513 1.13277 0.85880 0.99289 0.92895 1.17985 1.04503 1.05838 0.34667 0.36988 0.28218 1.13277 0.85881 0.99267 0.92872 1.33572 1.04172 0.90568 0.43078 0.37033 0.20113 1.15916 0.83099 0.81018 0.79273 0.96902 1.00230 1.08530 0.18293 0.17728 0.25859 1.15914 0.83106 0.82238 0.76170 0.95699 1.14290 0.98899 0.12708 0.40990 0.19784 1.15963 0.83050 0.88870 0.65526 0.94078 0.98364 0.99066 0.06594 0.31309 0.15715 1.15966 0.83051 0.89053 0.66722 0.97616 0.95325 0.97902 0.23317 0.14695 0.16571 1.15964 0.83048 0.89307 0.64247 0.99680 0.97084 0.94689 0.17234 0.31247 0.06102 1.17437 0.81399 0.75888 0.35727 0.85353 0.79808 0.92517 0.19569 -0.10383 -0.16428 1.17435 0.81381 0.75507 0.44753 0.79589 0.90756 0.90333 0.14723 -0.08641 -0.27400 1.17435 0.81388 0.76715 0.32966 0.85608 0.79752 0.92612 -0.05133 0.17894 -0.01617 1.17430 0.81390 0.74403 0.58927 0.81730 0.89984 0.91849 0.26290 0.12590 0.23335 1.17435 0.81383 0.75555 0.45372 0.79580 0.91405 0.89856 0.14978 -0.06398 -0.26320 1.17440 0.81404 0.76596 0.33433 0.81897 0.92268 0.82979 -0.09914 -0.15266 0.21441 1.17435 0.81400 0.75229 0.54240 0.79883 0.93523 0.89023 0.23796 0.12756 0.09928 1.17438 0.81397 0.75160 0.57876 0.77811 0.90888 0.92674 0.21328 0.11306 0.16947 1.17426 0.81391 0.75332 0.39523 0.92786 0.89363 0.78216 -0.19197 0.23715 -0.08522 1.17428 0.81389 0.76040 0.34709 0.88996 0.87862 0.82890 -0.10935 0.20753 -0.19056 1.17437 0.81402 0.75258 0.55148 0.78553 0.90896 0.92072 0.22191 0.09660 0.19671 1.17438 0.81401 0.75340 0.55020 0.78579 0.89973 0.92706 0.22687 0.07758 0.19463 1.17436 0.81392 0.75629 0.62887 0.93549 0.72059 0.96379 0.22203 0.17725 0.17514 1.17436 0.81393 0.75564 0.61593 0.91034 0.73633 0.97500 0.17873 0.19184 0.19144 1.17434 0.81406 0.75114 0.54147 0.90004 0.93961 0.78913 0.03468 0.18554 0.24108 1.17435 0.81406 0.75428 0.53188 0.94813 0.89626 0.77976 0.10461 0.07206 0.24061 1.17431 0.81399 0.76194 0.36317 0.78900 0.86751 0.94231 -0.09863 0.22802 -0.33805 1.17442 0.81413 0.75530 0.53593 0.78068 0.91761 0.90452 0.22689 0.08249 0.04884 1.17441 0.81414 0.75499 0.53758 0.77955 0.92752 0.89654 0.20116 0.14781 0.00498 1.17442 0.81412 0.75643 0.53287 0.92731 0.91882 0.75696 0.09612 -0.00044 0.23900 1.17441 0.81412 0.75588 0.53695 0.90797 0.93976 0.75696 -0.03802 0.15268 0.23130 1.17441 0.81417 0.75553 0.53378 0.93289 0.90929 0.76249 0.11697 0.01434 0.23051 0.45976 0.17010 0.51391 0.23452 0.51171 0.20351 0.51452 0.23942 0.51560 0.23957 0.51527 0.24005 0.49458 0.16385 0.49810 0.17910 0.51328 0.21956 0.51214 0.22255 0.51538 0.25038 0.51534 0.25087 0.51513 0.25277 0.51510 0.25050 0.51490 0.24932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N 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 C H H H H H H H H H H H H H H H -0.182104 -0.166146 -0.254669 -0.171202 -0.195416 -0.198325 -0.268479 -0.397974 0.014636 -0.002156 0.013958 0.391128 0.415642 0.223803 -0.579283 0.371552 0.377229 -0.372125 -0.428250 0.299667 0.399242 -0.422874 -0.403665 -0.567730 -0.543539 -0.371077 -0.316000 0.496433 -0.240803 -0.238683 -0.215612 -0.232009 -0.244376 0.370143 0.251572 0.284780 0.246056 0.244825 0.244679 0.341570 0.322799 0.267161 0.265313 0.234243 0.233790 0.232106 0.234399 0.235773 0.00000 2.20223913e+00 -1.08202819e+00 3.72492669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5975 -2.7502 0.9468 6.3081 -207.4332 -170.1385 -207.1720 9.9824 2.3874 -5.2888 -12.5186 24.7760 -12.2574 9.9824 2.3874 -5.2888 300.7978 -84.9502 122.1209 -3.5519 -15.1515 25.3686 17.0991 -61.8364 12.7651 -20.9719 -9272.7922 -6249.5176 -3393.5233 735.7878 -411.0792 429.5527 284.9283 -573.9447 457.3654 -2574.0832 -2059.6040 -1585.2673 135.6640 -133.1616 21.0346 0 -1570.2234437 6.807E-9 2.736E-5 -9.3072625,18.4203704,-9.1131079,7.4216713,1.7749905,-3.9320605 C01 [X(C22H15N5O6)] 2.2022391 -1.0820282 0.3724927 @ 0.000040344 -0.000001162 0.000050467 -0.000011515 -0.000022387 0.000026492 -0.000044229 0.000015674 -0.000010034 0.000034667 0.000062882 -0.000002226 0.000015410 0.000001365 0.000014992 0.000010361 -0.000002198 -0.000018142 0.000046901 0.000013968 -0.000022878 -0.000042275 0.000058653 -0.000031192 0.000016811 0.000010664 -0.000102028 -0.000031809 -0.000048105 0.000028791 -0.000064396 0.000005183 0.000013996 0.000024640 -0.000029598 0.000046860 0.000003085 0.000046265 -0.000029222 0.000083067 -0.000055061 0.000061847 -0.000023018 -0.000019640 -0.000028683 0.000022302 0.000018311 0.000046832 -0.000063704 -0.000002513 0.000030253 -0.000008521 0.000057351 -0.000050115 -0.000013485 -0.000059859 -0.000006479 -0.000039515 0.000011377 0.000070109 -0.000034998 0.000002794 -0.000041103 -0.000006199 -0.000022685 -0.000004068 -0.000007265 -0.000024199 -0.000018506 -0.000004619 -0.000001427 -0.000037606 -0.000003056 0.000005455 0.000004536 0.000048282 -0.000000741 -0.000003989 -0.000015333 -0.000022573 -0.000003587 0.000054962 -0.000002117 0.000006861 0.000001322 0.000011789 -0.000020838 0.000005459 0.000004798 0.000007076 -0.000015769 -0.000028140 0.000014830 0.000047340 -0.000005012 0.000003196 -0.000013537 0.000035072 0.000000337 0.000002398 -0.000016795 0.000000944 0.000002508 0.000004956 0.000006407 0.000004526 -0.000010054 0.000004708 -0.000001821 0.000005079 -0.000002186 0.000000829 0.000004427 -0.000004254 -0.000001688 -0.000002759 -0.000007322 -0.000007849 0.000003361 0.000011924 -0.000001008 -0.000001155 -0.000000324 -0.000005509 -0.000000818 0.000002988 0.000003504 -0.000000196 -0.000000010 0.000000506 0.000000456 -0.000007478 0.000000721 -0.000003072 -0.000009836 0.000000576 -0.000001094 -0.000004002 -0.000007896 0.000003850 0.000008163 -0.000001506 -0.000000368 0.000003499 430.2652999999997 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000240177 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H15N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.2652999999997 0 1 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25554.inp" -scrdir="/scratch/" chk=000240177-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 000240177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000060 0.050688 0.018972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.366930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3288.0350960522 360 852 360 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.2652999999997 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102818 0.000000 2.282201 6.282799 0.000000 6.561231 2.288033 5.391891 0.000000 4.797698 6.537564 6.311609 6.835004 0.000000 6.271501 5.161095 7.170711 5.880674 2.288016 0.000000 5.536873 3.391183 3.856867 2.970215 7.384240 7.016258 0.000000 4.210478 3.897532 2.593744 3.143536 6.413987 6.396886 1.406073 0.000000 1.287390 6.042197 1.316306 5.389876 5.031244 6.062267 4.287073 2.936544 0.000000 6.175188 1.286497 5.264817 1.290433 6.075793 5.023502 2.774070 2.954676 5.064682 0.000000 5.024879 5.317728 6.105306 5.750658 1.291356 1.293123 6.523087 5.702006 4.925162 4.934222 0.000000 5.978574 3.407866 4.579949 3.897644 7.531164 7.072722 1.448325 2.431545 4.853687 3.283187 6.659070 0.000000 6.369534 5.014718 5.547979 6.110727 7.790247 7.555774 3.793348 4.278059 5.599478 5.197361 7.114191 2.457975 0.000000 3.694565 3.534745 2.845641 3.023942 5.074899 5.057765 2.433585 1.374568 2.539219 2.538610 4.334622 3.112129 4.601177 0.000000 5.422076 4.381832 4.300909 5.013767 7.269233 7.122984 2.481873 2.875744 4.482073 4.252228 6.570192 1.398937 1.431886 3.380085 0.000000 7.658550 4.829081 6.772272 6.274129 8.542317 7.940426 4.298340 5.102046 6.818622 5.339113 7.722399 2.850897 1.449505 5.413880 2.485719 0.000000 6.506734 4.169030 4.536785 3.228633 8.610438 8.194932 1.437907 2.401804 5.231332 3.542536 7.737292 2.537838 4.883598 3.575065 3.648005 5.225051 0.000000 7.319444 3.111707 5.990421 4.132155 8.285729 7.461660 2.474532 3.677528 6.203555 3.483957 7.284114 1.436028 2.855001 4.202158 2.461454 2.464610 3.139761 0.000000 8.040832 3.930025 6.922660 5.376171 8.752676 7.880957 3.751087 4.825777 7.042070 4.562885 7.782120 2.445615 2.480759 5.215830 2.836549 1.435158 4.470763 1.391477 0.000000 2.375341 4.757919 2.385443 4.304785 4.180011 4.791083 3.728405 2.465714 1.462454 3.816029 3.773618 4.254778 5.202794 1.448703 4.109762 6.226485 4.844679 5.439645 6.295196 0.000000 4.812816 2.381911 4.272009 2.365040 4.787880 4.152903 2.935787 2.470044 3.805651 1.488841 3.761684 3.392571 4.904301 1.438130 3.910842 5.392295 4.045862 4.044912 4.994461 2.439727 0.000000 6.370265 6.253589 5.894206 7.338685 7.941997 8.004911 4.986293 5.205217 5.854713 6.384698 7.464813 3.778534 1.434464 5.414918 2.504709 2.484229 6.101493 4.289189 3.787056 5.678067 5.851423 0.000000 8.716543 5.954290 8.017176 7.599009 9.329999 8.697601 5.730601 6.496443 7.994231 6.604438 8.562058 4.283027 2.485092 6.724488 3.788842 1.432369 6.630571 3.781988 2.510612 7.423959 6.634509 2.841570 0.000000 2.731989 5.079603 3.635946 4.930931 2.771032 3.634723 4.884149 3.751742 2.444120 4.290084 2.483015 5.238222 5.894858 2.498697 5.029584 6.836656 6.067292 6.258562 6.968950 1.409558 2.812622 6.241164 7.898180 0.000000 5.009581 2.948614 5.079167 3.366840 3.651196 2.762815 4.289470 3.743686 4.286964 2.446236 2.493774 4.537512 5.602229 2.488434 4.840915 6.052131 5.433345 5.061098 5.785776 2.825983 1.390862 6.371092 7.126180 2.454561 0.000000 7.621452 5.004485 5.580177 4.410873 9.860756 9.385437 2.484103 3.636307 6.380955 4.659172 8.973666 2.964534 4.993449 4.854982 4.005023 5.124901 1.420365 3.185849 4.314278 6.096038 5.283343 6.218285 6.423567 7.329618 6.647339 0.000000 6.629604 4.662195 4.640050 3.014297 8.739745 8.368106 2.467232 2.840741 5.363836 3.784545 7.895079 3.810085 6.186156 3.844024 4.872583 6.580243 1.420532 4.412908 5.786064 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6.411875 2.446156 4.464771 5.531976 7.237673 6.436167 7.545006 7.644005 8.499503 7.808996 1.409710 2.826110 8.734926 8.580092 8.626306 0.000000 7.821589 5.799425 5.738671 4.088844 10.076725 9.677171 3.756133 4.210204 6.588096 5.015464 9.235244 4.979905 7.318496 5.239160 6.061000 7.618565 2.446871 5.406756 6.738600 6.360314 5.671679 8.499207 8.999022 7.566786 6.989467 2.827602 1.409247 7.832446 9.717987 9.943981 2.441296 0.000000 8.776543 6.423066 6.601771 5.068978 11.163993 10.701714 4.272334 5.022515 7.538918 5.854642 10.292309 5.216446 7.400688 6.185947 6.290582 7.557212 2.834578 5.437732 6.640712 7.361399 6.610855 8.593051 8.854782 8.613827 7.968342 2.454895 2.453372 8.870096 9.715982 9.835740 1.414637 1.413972 0.000000 3.770530 4.937197 1.776766 4.031626 6.781976 7.070318 2.130846 1.039723 2.525245 3.969852 6.237031 3.080414 4.645371 2.055320 3.234744 5.642601 2.783721 4.430348 5.518440 2.618382 3.374013 5.385691 7.005965 4.021341 4.542385 3.887605 3.083969 4.783065 6.773366 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2.492475 0.000000 5.590295 6.697235 5.260963 7.529709 7.626057 7.996775 5.110627 5.059425 5.213054 6.633271 7.298699 4.127636 2.188723 5.246052 2.735094 3.476044 6.242184 4.930131 4.665763 5.267504 5.899281 1.096476 3.938045 5.851849 6.402587 6.480751 7.395064 6.360261 2.167211 3.451118 7.789992 8.555957 8.741830 5.058806 2.500970 6.004549 5.622714 0.000000 9.691700 6.190991 8.942416 7.970278 10.028673 9.186083 6.341480 7.233783 8.923736 7.000211 9.185286 4.920953 3.475169 7.459327 4.666982 2.185059 7.131645 4.126280 2.740222 8.260125 7.216199 3.937929 1.096362 8.700875 7.680805 6.823961 8.487197 8.405918 3.450470 2.168828 7.956991 9.415271 9.190520 7.818372 5.620574 4.835443 2.514392 5.034405 0.000000 2.372647 6.157316 3.940155 5.985865 2.455517 3.990400 5.835999 4.630822 2.632718 5.381703 2.709041 6.159958 6.578263 3.483510 5.789526 7.614694 7.001595 7.236098 7.880678 2.170970 3.905902 6.720944 8.598241 1.093323 3.447959 8.248283 7.119927 2.172986 7.805767 8.684461 9.406441 8.439336 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2.511670 0.000000 9.573799 6.854487 7.411224 6.179437 12.009953 11.482932 4.647307 5.731455 8.357620 6.613396 11.111202 5.014119 6.735045 6.981433 5.951656 6.670873 3.435395 4.938348 5.809740 8.195215 7.386799 7.886549 7.779208 9.460151 8.747539 2.166556 3.921450 9.689319 8.808406 8.762483 1.095375 3.436471 2.180235 5.837193 6.347073 4.570976 6.124535 8.196488 8.010915 10.360691 9.206596 2.491807 5.014078 9.732273 9.659545 0.000000 8.160900 6.418018 6.154691 4.461140 10.362326 9.998554 4.631116 4.870814 6.977023 5.542950 9.555745 5.938223 8.300742 5.760829 7.000656 8.637511 3.435832 6.394301 7.749015 6.778999 6.167763 9.459865 10.030934 7.926650 7.407193 3.922739 2.166206 8.199584 10.708957 10.969461 3.436559 1.095152 2.179709 4.912638 7.003836 5.862897 8.283566 9.462553 10.449873 8.755411 7.914740 5.016044 2.497197 11.601907 12.020964 4.346098 0.000000 9.732964 7.401383 7.534618 5.991456 12.183788 11.710227 5.367110 6.086333 8.515929 6.853675 11.315055 6.287598 8.426788 7.239679 7.349468 8.539469 3.929368 6.440617 7.596701 8.388055 7.652796 9.606173 9.798264 9.640700 8.995629 3.446034 3.444968 9.902384 10.702537 10.792038 2.182500 2.182319 1.094790 6.109058 7.538651 5.882218 7.969364 9.756201 10.086653 10.512886 9.459770 4.346412 4.348494 11.619660 11.764013 2.515971 2.516230 0.000000 C22H15N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.2652999999997 AuxInfo=1/0/N:33,31,32,30,29,23,22,26,27,19,18,15,24,25,16,13,17,12,28,20,21,14,8,7,11,9,10,5,6,1,3,2,4/E:(2,3)(8,9)(13,14)(20,21)(26,27)(28,29)(30,31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:48O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s3;s2s4;s5s6;s7;;s8;s12s13;s13;s7;s12;s16s18;s9s14;s10s14;s13;s16;s20;s21;s17;s17;s11s24s25;s22;s23s29;s26;s27;s31s32;s8;s15;s18;s19;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1378091 0.1107487 0.0830206 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= 26106 NPrTT= 137241 LenC2= 21313 LenP2D= 64871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 340 341 341 343 343 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1569.31946889546 -1567.74419528205 1.575273613414 -1567.93986052673 -0.195665244682 -1568.02588020499 -0.086019678261 -1568.83189257949 -0.806012374506 -1570.14759137145 -1.315698791951 -1570.16569248541 -0.018101113968 -1570.17871059446 -0.013018109045 -1570.21628048142 -0.037569886961 -1570.22158733542 -0.005306854005 -1570.22299263977 -0.001405304347 -1570.22320082124 -0.000208181465 -1570.22342304772 -0.000222226484 -1570.22344573914 -0.000022691418 -1570.22344849307 -0.000002753933 -1570.22345604931 -0.000007556241 -1570.22346056447 -0.000004515160 -1570.22347679982 -0.000016235345 -1570.22346024320 0.000016556620 -1570.22347683504 -0.000016591839 -1570.22347818051 -0.000001345472 -1570.22347821369 -0.000000033185 -1570.22347822004 -0.000000006344 -1570.22347822110 -0.000000001068 -1570.22347822130 -0.000000000198 -1570.22347822129 0.000000000013 -1570.22347822129 -0.000000000004 -1570.22347822 27 1.563144584841e+03 -1.023972586905e+04 3.818322709939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412354 IEndB= 412354 NGot= 939524096 MDV= 939258343 LenX= 939258343 LenY= 939128302 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 3.80D+03 3.70D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 1.77D+03 1.21D+01. 144 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 4.96D+00 1.36D-01. 144 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 8.56D-03 6.48D-03. 128 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 2.60D-06 1.23D-04. 40 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 2.97D-10 1.91D-06. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.12D-13 3.64D-08. 2 vectors produced by pass 7 Test12= 2.82D-14 1.00D-09 XBig12= 3.40D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 749 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.135 -39.410 381.683 -21.699 -5.511 283.166 1152.818 -156.858 796.713 -139.936 -44.381 796.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13589.400S Fri Feb 2 04:56:20 2018 -18.83060 -18.82984 -18.82709 -18.82584 -18.81519 -18.81500 -14.23981 -14.23748 -14.22752 -14.11137 -14.10494 -10.04049 -10.01868 -10.01674 -10.00588 -9.98193 -9.98054 -9.97784 -9.97598 -9.93969 -9.93603 -9.93299 -9.93026 -9.92904 -9.92696 -9.92641 -9.92537 -9.92483 -9.92425 -9.92363 -9.92356 -9.92323 -9.92203 -1.13900 -1.13277 -1.12482 -0.99785 -0.98383 -0.97605 -0.96998 -0.88388 -0.84240 -0.81565 -0.80359 -0.79331 -0.78202 -0.76050 -0.72487 -0.70555 -0.70182 -0.69652 -0.69003 -0.68421 -0.67516 -0.65843 -0.60756 -0.59930 -0.58572 -0.57437 -0.56394 -0.55962 -0.55486 -0.54079 -0.52903 -0.52229 -0.51164 -0.50957 -0.50004 -0.49690 -0.49172 -0.48534 -0.48242 -0.47929 -0.47253 -0.46911 -0.45943 -0.45663 -0.44176 -0.43507 -0.43232 -0.42374 -0.41673 -0.41454 -0.40601 -0.40260 -0.39954 -0.39391 -0.39234 -0.38542 -0.37226 -0.36059 -0.35429 -0.34599 -0.33792 -0.32773 -0.32528 -0.32123 -0.31249 -0.31079 -0.30001 -0.29423 -0.29090 -0.28779 -0.28205 -0.28092 -0.27621 -0.27296 -0.27007 -0.26558 -0.25459 -0.25371 -0.24809 -0.24421 -0.21969 -0.19960 -0.16669 -0.15884 -0.15307 -0.09488 -0.08743 -0.07098 -0.06865 -0.05555 -0.04557 -0.02960 0.00141 0.02503 0.03318 0.03728 0.05317 0.05592 0.06763 0.07814 0.07943 0.08854 0.09282 0.09646 0.10677 0.11088 0.11642 0.11826 0.11876 0.12263 0.12336 0.12488 0.12725 0.13230 0.13733 0.13992 0.14110 0.14687 0.14905 0.15433 0.16868 0.17401 0.18545 0.19308 0.19488 0.20030 0.20480 0.20893 0.21135 0.22066 0.22341 0.22976 0.23063 0.23700 0.23869 0.24510 0.25025 0.25210 0.25893 0.26275 0.26432 0.27142 0.27471 0.27793 0.28260 0.29107 0.29417 0.30080 0.30431 0.30844 0.31817 0.32026 0.32435 0.32696 0.33276 0.33409 0.33958 0.34219 0.34441 0.34632 0.34974 0.35174 0.35509 0.35625 0.35876 0.36406 0.36590 0.37018 0.37673 0.37993 0.38461 0.38819 0.38981 0.39154 0.39482 0.39892 0.40713 0.41145 0.41651 0.41946 0.42853 0.43454 0.43969 0.44958 0.45033 0.45699 0.46115 0.46427 0.47470 0.48348 0.49097 0.50273 0.50751 0.50850 0.50971 0.51860 0.53146 0.53489 0.54292 0.54900 0.55238 0.55668 0.56513 0.57113 0.57243 0.57305 0.58483 0.58918 0.59296 0.60148 0.60851 0.61644 0.62018 0.62443 0.63305 0.63730 0.64410 0.65033 0.65712 0.66170 0.66574 0.67591 0.68459 0.68798 0.69953 0.70993 0.71953 0.72517 0.72929 0.74615 0.75287 0.76735 0.78275 0.79055 0.79755 0.81057 0.81652 0.82331 0.84209 0.85679 0.86889 0.88302 0.89324 0.89500 0.90368 0.91525 0.92491 0.93242 0.93689 0.94403 0.94735 0.95223 0.96217 0.97741 0.98360 0.98766 1.00233 1.00664 1.02135 1.03268 1.04297 1.04715 1.05260 1.06801 1.10515 1.11800 1.12626 1.13201 1.14443 1.15771 1.17145 1.19780 1.21156 1.23009 1.25101 1.26918 1.29456 1.31125 1.34206 1.34657 1.37062 1.40546 1.43395 1.45313 1.47388 1.49589 1.50176 1.54585 1.56306 1.57779 1.64459 1.71087 1.74205 1.76687 22.19797 22.26323 22.30808 22.45427 22.51856 22.53197 22.53820 22.54682 22.55196 22.55421 22.56713 22.61499 22.61940 22.64799 22.65919 22.66916 22.67550 22.71830 22.73834 22.74594 22.75568 22.77281 31.28908 31.33196 31.34208 31.47145 31.53277 41.43072 41.43573 41.45852 41.51324 41.52645 41.55512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N 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 C H H H H H H H H H H H H H H H -0.182083 -0.166163 -0.254656 -0.171226 -0.195392 -0.198312 -0.268444 -0.398045 0.014648 -0.002054 0.013969 0.390980 0.415513 0.223980 -0.579115 0.371412 0.377071 -0.372036 -0.428122 0.299688 0.398952 -0.422704 -0.403571 -0.567800 -0.543360 -0.370895 -0.316078 0.496315 -0.240807 -0.238653 -0.215614 -0.232017 -0.244390 0.370156 0.251496 0.284739 0.246012 0.244761 0.244622 0.341614 0.322777 0.267118 0.265368 0.234246 0.233770 0.232114 0.234437 0.235779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O N 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 C -0.182083 -0.166163 -0.254656 -0.171226 -0.195392 -0.198312 -0.268444 -0.027889 0.014648 -0.002054 0.013969 0.390980 0.415513 0.223980 -0.327619 0.371412 0.377071 -0.087297 -0.182110 0.299688 0.398952 -0.177943 -0.158949 -0.226186 -0.220583 -0.103777 -0.050709 0.496315 -0.006561 -0.004883 0.016500 0.002420 -0.008611 0.00000 2.44768800e+00 3.65054586e-01 1.89032525e-01 4.73134765e+02 -3.94098624e+01 3.81682532e+02 -2.16988338e+01 -5.51144793e+00 2.83166258e+02 -2.5316 -0.0006 -0.0003 0.0003 0.6611 5.1777 14.1071 18.8427 26.9367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9871 18.7362 26.9305 39.9026 49.8930 60.7911 62.9418 68.5873 82.6233 87.7441 107.8701 120.6790 143.1621 161.6113 177.7482 184.0519 190.5833 197.7199 208.0995 259.5739 279.6605 295.8045 308.8628 317.6169 341.7697 355.9609 367.5769 393.9577 400.3083 410.2738 415.8874 447.8339 477.5668 493.4815 506.6304 509.6037 518.0694 526.2504 541.4761 550.4080 581.0632 611.1904 623.3460 631.3373 640.2188 666.4293 668.3627 673.7306 685.9711 693.6732 699.4436 713.9933 736.1151 737.5452 758.0917 760.8256 762.7712 778.3338 790.4750 808.0375 817.5718 830.8443 837.9783 869.1508 888.4536 899.8068 903.5276 910.8898 922.5891 947.7112 962.8579 965.7069 971.6587 971.8061 983.2654 985.2833 993.3317 995.2688 1023.6809 1027.3036 1067.6687 1084.8243 1097.8552 1125.4750 1130.3982 1162.1428 1165.8045 1170.2469 1175.1144 1175.6761 1190.0602 1202.8708 1207.7536 1231.6478 1238.6103 1254.4370 1275.3357 1277.8773 1298.4566 1326.3702 1334.1620 1354.1811 1360.2696 1376.7528 1380.9245 1386.9727 1411.9292 1424.1461 1438.8272 1439.2663 1447.9328 1462.3017 1474.9831 1479.7494 1495.9573 1512.8961 1575.3056 1580.9704 1589.0112 1601.2634 1604.6020 1614.5238 1636.8342 3124.4966 3129.2359 3131.8764 3135.4540 3136.0762 3145.1663 3147.2437 3160.8405 3166.2113 3168.8099 3171.0878 3181.3167 3181.8541 3185.6691 3243.8427 9.4793 8.0793 6.2186 6.6630 6.3625 9.8387 6.0422 6.9957 12.0638 6.9993 8.9664 6.8624 10.3937 8.5735 9.6807 5.7336 6.3406 3.8953 6.5511 6.8886 5.5027 6.0477 11.7077 8.5965 5.4156 7.6898 10.4036 6.9612 3.3357 3.1062 6.6030 4.7412 2.6960 4.3544 5.4453 5.9312 6.9522 4.4301 6.0502 5.2316 6.2353 6.5097 6.8673 6.2284 7.4862 4.2856 7.7320 9.2524 4.5512 2.7911 5.7465 3.3921 6.5877 12.1545 1.7620 2.6328 1.6813 2.6041 1.4220 5.7153 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