Gaussian 09 GINC-KIMIK2019 CBGUSER 000269118 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 274.2153999999998 0 1 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9457.inp" -scrdir="/scratch/" chk=000269118.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 000269118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 6 11 12 12 13 11 15 14 16 33 14 15 7 8 23 9 24 25 10 26 27 10 28 29 30 31 13 32 14 34 17 35 36 18 19 20 37 21 38 22 39 22 40 41 1.481 1.3978 1.4343 1.3386 1.4016 1.3779 1.3567 1.3668 1.4862 1.0197 1.382 1.3726 1.5454 1.5454 1.1208 1.5382 1.0996 1.1094 1.5382 1.1094 1.0996 1.544 1.103 1.1035 1.1035 1.103 1.4412 1.0803 1.4325 1.1037 1.5067 1.1181 1.1183 1.4023 1.4024 1.3977 1.0894 1.3976 1.0895 1.3987 1.0891 1.3987 1.0891 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 12 11 14 14 16 14 1 1 1 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 3 1 1 2 2 2 11 4 4 5 3 3 5 4 4 4 17 17 35 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 12 13 15 16 33 33 15 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 3 13 13 2 32 32 11 14 14 5 13 13 5 34 34 17 35 36 35 36 36 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 128.318 125.723 105.959 105.6194 113.6421 121.6636 119.7372 118.5992 118.5292 112.441 112.4408 107.0207 105.2815 109.8341 109.8345 105.0138 112.0446 110.6552 112.502 110.1337 106.5591 105.0263 110.6559 112.0386 110.1321 112.4981 106.5573 107.2534 110.9787 110.6109 110.7093 110.9699 106.3664 107.2612 110.6037 110.9819 110.9642 110.711 106.3663 130.3836 105.7464 123.87 112.4431 121.6747 125.8822 110.232 132.4169 117.3511 119.9516 121.3667 118.6817 127.9259 116.7208 115.3533 109.3317 109.4471 109.4849 111.7509 111.6652 105.0678 120.0871 120.057 119.8559 119.9619 120.1039 119.9341 119.9654 120.0807 119.9539 120.1381 119.8638 119.9981 120.1346 119.8678 119.9975 119.943 120.0297 120.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 13 13 12 12 15 15 11 11 16 16 33 33 14 14 14 33 33 33 15 15 14 14 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 3 3 2 2 11 11 4 4 35 35 36 36 16 16 19 19 16 16 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 14 14 16 16 16 16 16 16 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 8 23 7 8 23 3 13 3 13 2 32 2 32 1 32 11 14 1 13 5 34 5 13 5 13 17 35 36 17 35 36 4 13 3 34 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 2 14 2 14 4 5 4 5 18 19 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 59.3101 -59.316 179.9969 -120.6883 120.6856 -0.0016 -0.0009 -179.9994 179.9978 -0.0007 179.9988 -0.0022 0.0001 179.9991 0.0006 -179.9983 -0.0011 179.9971 -179.9988 -0.0005 -0.0058 179.9995 0.0061 -179.9916 179.9826 -0.015 -178.9518 58.3415 -56.3269 1.0714 -121.6353 123.6963 179.9986 -0.0037 0.0082 -179.9971 -153.7255 83.8558 -34.9116 -30.9749 -153.3935 87.839 87.22 -35.1986 -153.966 153.6669 34.8473 -83.9145 30.9161 -87.9035 153.3347 -87.2785 153.9018 35.14 19.1483 -101.8934 140.291 141.2703 20.2285 -97.5871 -100.0156 138.9427 21.1271 -18.9944 -140.1307 102.0563 100.1766 -20.9597 -138.7727 -141.115 97.7487 -20.0643 -0.0963 120.8125 -121.3177 121.1153 -117.9759 -0.1061 -121.0124 -0.1036 117.7662 0.0012 -179.9974 -179.9975 0.004 -0.0021 -179.9998 179.996 -0.0017 -91.2818 88.6559 30.0399 -150.0224 147.4048 -32.6575 -179.6948 0.3473 0.3674 -179.5905 179.7073 -0.3416 -0.3549 179.5963 -0.1544 179.8888 179.8035 -0.1533 0.1293 -179.9035 -179.8219 0.1453 -0.0718 179.9648 179.8849 -0.0784 0.0844 -179.9523 -179.8827 0.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 11760 LenP2D= 36967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.05D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00148 0.00284 0.00412 0.00551 0.00625 0.01002 0.01526 0.01660 0.01695 0.01708 0.01952 0.01970 0.02040 0.02084 0.02092 0.02104 0.02109 0.02112 0.02112 0.02118 0.02129 0.02195 0.02232 0.02701 0.03843 0.04148 0.04345 0.04629 0.04816 0.04913 0.05021 0.05089 0.05172 0.05312 0.05400 0.05666 0.05930 0.06244 0.06476 0.06729 0.06938 0.07078 0.07246 0.08884 0.09533 0.10186 0.10955 0.14154 0.14511 0.15758 0.15910 0.15960 0.15999 0.16004 0.16021 0.16036 0.16189 0.19470 0.20190 0.21100 0.21965 0.22180 0.22297 0.22824 0.23519 0.23607 0.23815 0.24843 0.25005 0.25205 0.25693 0.25979 0.26534 0.27701 0.28115 0.29157 0.30325 0.31723 0.31773 0.32240 0.32415 0.32597 0.33092 0.33286 0.33327 0.33330 0.33411 0.33617 0.33724 0.33916 0.34309 0.34871 0.34919 0.34943 0.34949 0.34984 0.35233 0.35679 0.36080 0.38243 0.39716 0.41716 0.41754 0.42887 0.44429 0.45114 0.45864 0.45944 0.46193 0.46945 0.48754 0.49212 0.51271 0.53547 0.53772 0.55805 RFO step: Lambda=-1.42173142D-07. 1 2 3 0.00166774 0.00000137 0.00000000 0.00000065 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.80019 2.64781 2.65108 2.54594 2.65679 2.59057 2.58046 2.59033 2.77782 1.93261 2.59958 2.58734 2.95146 2.96943 2.08930 2.92476 2.08630 2.08681 2.93506 2.08350 2.08932 2.92978 2.09455 2.08644 2.08773 2.08661 2.68742 2.05684 2.69936 2.06828 2.88331 2.09474 2.08950 2.67671 2.68053 2.67191 2.07407 2.66800 2.07156 2.67091 2.07096 2.67472 2.07109 2.07071 2.22107 2.21052 1.85157 1.80830 1.94847 2.16408 2.03571 2.08331 2.06846 1.96845 1.98061 1.83409 1.84773 1.91817 1.91539 1.81913 1.95724 1.89921 1.98869 1.90695 1.89028 1.84490 1.93959 1.90935 1.95720 1.93489 1.87821 1.79283 1.93080 1.96167 1.92591 1.97302 1.87969 1.81329 1.90589 1.96558 1.90888 1.97396 1.89426 2.24818 1.83690 2.19809 1.98457 2.12159 2.17702 1.94344 2.29884 2.04086 2.09931 2.11535 2.06852 2.24194 2.02569 2.01555 1.97326 1.92035 1.84458 1.91242 1.93704 1.87277 2.09948 2.10793 2.07543 2.10644 2.08682 2.08992 2.10338 2.08226 2.09754 2.09552 2.09243 2.09522 2.09861 2.09142 2.09315 2.08696 2.09811 2.09811 1.09412 -1.00696 -3.09970 -2.05548 2.12662 0.03389 -0.00064 3.13452 -3.13554 -0.00039 -3.13519 0.00631 -0.00023 3.14126 0.00074 -3.14075 -0.00099 3.13027 3.13648 0.00256 -0.00546 3.13656 0.02763 -3.11480 -3.12861 0.01215 -2.19488 1.94383 -0.07275 0.96174 -1.18274 3.08387 -3.13767 0.00473 0.00192 -3.14010 -2.56909 1.55471 -0.53610 -0.39341 -2.55280 1.63958 1.67396 -0.48543 -2.57623 2.11948 -0.00799 -2.07945 -0.04862 -2.17609 2.03562 -2.11784 2.03788 -0.03359 0.68609 -1.36929 2.81205 2.82498 0.76961 -1.33224 -1.34151 2.88630 0.78446 0.47152 -1.56373 2.61382 2.58762 0.55237 -1.55326 -1.59579 2.65214 0.54651 -0.71808 1.31508 -2.85485 1.34076 -2.90927 -0.79601 -2.83631 -0.80316 1.31010 0.00087 -3.13207 3.13627 0.00333 0.00462 -3.13779 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0.00006 0.00011 -0.00004 -0.00002 0.00015 -0.00025 -0.00002 0.00007 -0.00005 0.00004 -0.00010 0.00005 -0.00002 0.00006 -0.00003 -0.00012 0.00008 0.00004 -0.00011 -0.00002 0.00013 0.00001 0.00016 -0.00008 0.00000 -0.00016 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00114 -0.00072 -0.00099 -0.00082 -0.00040 -0.00067 0.00036 0.00037 0.00009 0.00010 -0.00038 -0.00026 -0.00011 0.00000 0.00007 -0.00005 0.00000 0.00006 -0.00014 -0.00015 0.00010 0.00047 0.00198 0.00197 -0.00093 -0.00094 -0.00174 -0.00187 -0.00198 0.00125 0.00112 0.00101 -0.00049 -0.00049 0.00023 -0.00014 -0.00072 -0.00078 -0.00112 -0.00085 -0.00092 -0.00125 -0.00080 -0.00086 -0.00120 0.00039 0.00038 0.00029 0.00075 0.00074 0.00065 0.00065 0.00064 0.00055 0.00062 0.00044 0.00046 0.00053 0.00035 0.00037 0.00092 0.00074 0.00076 -0.00038 -0.00044 -0.00018 -0.00042 -0.00049 -0.00023 -0.00028 -0.00034 -0.00008 -0.00013 0.00002 -0.00021 0.00019 0.00034 0.00011 0.00024 0.00040 0.00016 -0.00006 -0.00011 -0.00005 -0.00011 0.00037 0.00037 0.00044 0.00043 -0.00176 -0.00144 -0.00154 -0.00122 -0.00156 -0.00124 0.00042 0.00027 0.00011 -0.00004 -0.00041 -0.00035 -0.00009 -0.00004 -0.00005 -0.00010 0.00011 0.00006 0.00001 0.00003 -0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00007 0.00006 0.00000 0.00004 -0.00002 2.80005 2.64780 2.65114 2.54598 2.65678 2.59059 2.58054 2.59024 2.77778 1.93261 2.59963 2.58727 2.95176 2.96982 2.08919 2.92479 2.08627 2.08682 2.93506 2.08351 2.08927 2.92987 2.09451 2.08643 2.08771 2.08661 2.68746 2.05684 2.69940 2.06829 2.88323 2.09477 2.08948 2.67671 2.68051 2.67185 2.07407 2.66796 2.07155 2.67091 2.07096 2.67470 2.07108 2.07071 2.22135 2.21031 1.85150 1.80829 1.94859 2.16395 2.03572 2.08338 2.06850 1.96825 1.98077 1.83416 1.84743 1.91835 1.91550 1.81913 1.95711 1.89907 1.98880 1.90666 1.89069 1.84499 1.93951 1.90927 1.95720 1.93480 1.87837 1.79268 1.93110 1.96142 1.92601 1.97307 1.87965 1.81335 1.90600 1.96554 1.90886 1.97411 1.89401 2.24816 1.83696 2.19804 1.98461 2.12149 2.17708 1.94341 2.29890 2.04083 2.09919 2.11544 2.06856 2.24184 2.02567 2.01568 1.97328 1.92051 1.84450 1.91242 1.93688 1.87283 2.09945 2.10796 2.07544 2.10644 2.08683 2.08992 2.10338 2.08222 2.09759 2.09552 2.09242 2.09523 2.09861 2.09141 2.09317 2.08696 2.09811 2.09811 1.09298 -1.00769 -3.10069 -2.05630 2.12622 0.03322 -0.00028 3.13488 -3.13545 -0.00029 -3.13557 0.00604 -0.00034 3.14127 0.00081 -3.14080 -0.00099 3.13033 3.13634 0.00241 -0.00536 3.13703 0.02961 -3.11282 -3.12955 0.01121 -2.19662 1.94196 -0.07473 0.96299 -1.18162 3.08488 -3.13816 0.00424 0.00214 -3.14024 -2.56981 1.55392 -0.53722 -0.39426 -2.55372 1.63833 1.67317 -0.48629 -2.57743 2.11987 -0.00761 -2.07917 -0.04787 -2.17535 2.03627 -2.11719 2.03852 -0.03304 0.68671 -1.36884 2.81251 2.82551 0.76996 -1.33187 -1.34059 2.88704 0.78521 0.47114 -1.56417 2.61364 2.58720 0.55189 -1.55349 -1.59607 2.65180 0.54642 -0.71821 1.31510 -2.85505 1.34094 -2.90893 -0.79590 -2.83607 -0.80276 1.31027 0.00081 -3.13218 3.13622 0.00322 0.00500 -3.13742 3.13586 -0.00656 -2.37185 0.79816 -0.22276 2.94725 1.84235 -1.27082 -3.10545 0.03611 0.00825 -3.13337 3.10857 -0.03382 -0.00499 3.13581 -0.00591 -3.14155 3.13571 0.00008 -0.00062 -3.14025 -3.14140 0.00215 0.00020 -3.13774 3.13582 -0.00212 0.00304 3.14098 -3.14052 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.007358 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.798319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 6 11 12 12 13 11 15 14 16 33 14 15 7 8 23 9 24 25 10 26 27 10 28 29 30 31 13 32 14 34 17 35 36 18 19 20 37 21 38 22 39 22 40 41 1.4818 1.4012 1.4029 1.3473 1.4059 1.3709 1.3655 1.3707 1.47 1.0227 1.3756 1.3692 1.5618 1.5714 1.1056 1.5477 1.104 1.1043 1.5532 1.1025 1.1056 1.5504 1.1084 1.1041 1.1048 1.1042 1.4221 1.0884 1.4284 1.0945 1.5258 1.1085 1.1057 1.4165 1.4185 1.4139 1.0975 1.4118 1.0962 1.4134 1.0959 1.4154 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 11 12 11 14 14 16 14 1 1 1 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 3 1 1 2 2 2 11 4 4 5 3 3 5 4 4 4 17 17 35 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 12 13 15 16 33 33 15 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 3 13 13 2 32 32 11 14 14 5 13 13 5 34 34 17 35 36 35 36 36 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 127.2577 126.6537 106.0874 103.608 111.6393 123.9924 116.6375 119.3649 118.5139 112.784 113.4806 105.0856 105.8671 109.903 109.744 104.2285 112.1414 108.8169 113.9436 109.2602 108.3053 105.7051 111.1306 109.3978 112.1393 110.8612 107.6135 102.7216 110.6268 112.3955 110.3463 113.0459 107.6984 103.8936 109.1992 112.6193 109.3709 113.0997 108.5328 128.8113 105.2464 125.9412 113.7076 121.5582 124.7343 111.3507 131.7141 116.9329 120.2818 121.2009 118.5173 128.4539 116.0637 115.4824 113.0597 110.0279 105.6866 109.5737 110.9844 107.3018 120.2915 120.7758 118.9135 120.6902 119.5661 119.7437 120.5146 119.3049 120.1805 120.0647 119.8874 120.0471 120.2416 119.8294 119.9289 119.574 120.2131 120.2126 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 13 13 12 12 15 15 11 11 16 16 33 33 14 14 14 33 33 33 15 15 14 14 1 1 1 8 8 8 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 3 3 2 2 11 11 4 4 35 35 36 36 16 16 19 19 16 16 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 13 13 11 11 15 15 14 14 14 14 16 16 16 16 16 16 14 14 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 8 23 7 8 23 3 13 3 13 2 32 2 32 1 32 11 14 1 13 5 34 5 13 5 13 17 35 36 17 35 36 4 13 3 34 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 2 14 2 14 4 5 4 5 18 19 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 62.6887 -57.6948 -177.5995 -117.7703 121.8462 1.9416 -0.0366 179.5946 -179.6534 -0.0222 -179.6331 0.3613 -0.0133 179.9811 0.0426 -179.9516 -0.0566 179.3514 179.7073 0.1468 -0.3128 179.7116 1.5831 -178.4646 -179.2564 0.6959 -125.7573 111.3731 -4.1684 55.1036 -67.7659 176.6926 -179.7752 0.2712 0.1099 -179.9144 -147.198 89.0781 -30.716 -22.5408 -146.2646 93.9412 95.911 -27.8128 -147.607 121.4375 -0.4576 -119.144 -2.7858 -124.6809 116.6327 -121.343 116.7618 -1.9246 39.31 -78.4543 161.1189 161.8595 44.0953 -76.3316 -76.8629 165.3728 44.946 27.016 -89.5954 149.7607 148.26 31.6486 -88.9953 -91.4322 151.9565 31.3125 -41.1428 75.3483 -163.5707 76.8197 -166.6891 -45.6081 -162.5088 -46.0176 75.0634 0.05 -179.4544 179.695 0.1906 0.2648 -179.7821 179.6464 -0.4005 -135.7965 45.8137 -12.675 168.9351 105.6482 -72.7416 -177.9534 2.0538 0.4662 -179.5266 178.1314 -1.9178 -0.2802 179.6705 -0.3362 -179.9918 179.6566 0.0009 -0.0356 -179.9249 -179.986 0.1248 0.0139 -179.7802 179.669 -0.1251 0.1704 179.9645 -179.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2153999999998 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305427 0.000000 2.519525 3.647510 0.000000 4.703672 3.092217 4.236639 0.000000 4.132665 3.781371 2.452325 2.379935 0.000000 1.480974 3.721228 3.210711 6.157204 5.312145 0.000000 2.515700 4.664492 3.402802 6.779276 5.639669 1.545369 0.000000 2.515710 4.664502 3.402905 6.779256 5.639702 1.545384 2.456674 0.000000 3.744848 6.018383 4.301952 8.082885 6.713544 2.446575 1.538181 2.481849 0.000000 3.744793 6.018366 4.301050 8.082354 6.712674 2.446818 2.481699 1.538214 1.544019 0.000000 1.397763 2.332098 1.377893 3.723262 2.758785 2.591138 3.205152 3.205200 4.391190 4.390691 0.000000 1.434317 1.338578 3.620312 4.346930 4.543761 2.594423 3.681340 3.681331 4.971411 4.971612 2.261297 0.000000 2.263659 1.401611 2.487783 2.441022 2.421231 3.718356 4.445427 4.445455 5.744561 5.744191 1.441196 2.183256 0.000000 3.605031 2.593331 2.870147 1.366789 1.381980 4.994496 5.552414 5.552432 6.796252 6.795653 2.454854 3.598710 1.432538 0.000000 3.649661 4.104575 1.356718 3.620910 1.372594 4.535952 4.693021 4.693126 5.591215 5.590227 2.288804 4.474989 2.725552 2.367663 0.000000 6.064395 4.577681 5.155873 1.486174 2.837709 7.479736 7.997218 7.997141 9.249340 9.248628 4.944665 5.818060 3.815470 2.491865 4.210302 0.000000 7.127532 5.302896 6.546046 2.441570 4.316174 8.590727 9.186871 9.193739 10.505146 10.508372 6.158710 6.626342 4.872501 3.739647 5.685099 1.506669 0.000000 7.792116 5.892899 7.331400 3.288440 5.170324 9.251249 10.019762 9.727354 11.285221 11.122766 6.894127 7.206974 5.591783 4.558738 6.508941 2.520872 1.402285 0.000000 7.746397 5.851344 7.291830 3.264329 5.142083 9.203572 9.669872 9.982695 11.069588 11.242266 6.851730 7.162087 5.551855 4.526233 6.475723 2.520586 1.402397 2.427160 0.000000 8.933246 6.888015 8.653607 4.508838 6.524478 10.403519 11.199683 10.944971 12.507946 12.365000 8.129678 8.206978 6.770716 5.833811 7.869762 3.804926 2.424357 1.397658 2.798467 0.000000 8.893291 6.852370 8.620050 4.491199 6.502086 10.361045 10.888280 11.171851 12.313989 12.472195 8.093672 8.167462 6.737680 5.808374 7.842275 3.804702 2.424420 2.798551 1.397570 2.421896 0.000000 9.434900 7.319907 9.229756 5.002296 7.096483 10.915484 11.599522 11.615369 12.985638 12.994152 8.666373 8.646592 7.275180 6.366258 8.457128 4.306906 2.800243 2.423358 2.423296 1.398652 1.398716 0.000000 2.102686 3.955125 4.263221 6.734986 6.202781 1.120820 2.195401 2.195420 2.927197 2.927996 3.444024 2.648130 4.319835 5.698767 5.553065 8.135294 9.122937 9.729696 9.680986 10.797127 10.753136 11.273521 0.000000 2.996932 4.850726 4.184344 7.105187 6.204775 2.207490 1.099644 3.401968 2.206787 3.374230 3.802881 3.843626 4.834918 5.981431 5.394344 8.358066 9.454495 10.349262 9.793809 11.458609 10.960438 11.740990 2.421211 0.000000 2.623159 4.588853 2.674649 6.235751 4.862993 2.197347 1.109368 2.945758 2.184361 3.073796 2.798431 3.878511 4.071422 4.965662 3.852630 7.333998 8.596493 9.507524 9.066704 10.728832 10.340904 11.109178 3.086164 1.770669 0.000000 2.622832 4.588258 2.674981 6.235250 4.862884 2.197367 2.946357 1.109364 3.075305 2.184366 2.798266 3.877931 4.071006 4.965309 3.852871 7.333485 8.605048 9.124511 9.475374 10.398755 10.707125 11.128985 3.086007 3.990915 3.031970 0.000000 2.997342 4.851321 4.185132 7.105968 6.205640 2.207433 3.401720 1.099648 3.373573 2.206771 3.803584 3.843999 4.835667 5.982256 5.395245 8.358800 9.466805 9.859471 10.319504 11.028730 11.440781 11.768686 2.420874 4.218434 3.990414 1.770650 0.000000 4.446943 6.654346 5.329560 8.931572 7.702859 3.060560 2.190318 3.240856 1.103011 2.192061 5.277363 5.503502 6.555655 7.689103 6.629625 10.151745 11.353699 12.140310 11.856200 13.321222 13.063198 13.752359 3.166629 2.381232 3.020312 4.020978 3.932261 0.000000 4.440420 6.671526 4.415374 8.414019 6.803351 3.328906 2.186047 3.243008 1.103519 2.195743 4.807293 5.753157 6.203391 7.088732 5.579365 9.463237 10.789995 11.633743 11.340464 12.897216 12.633718 13.360840 3.961966 2.808339 2.339631 3.544253 4.211608 1.766450 0.000000 4.439037 6.670099 4.412250 8.411515 6.800219 3.328232 3.241433 2.185994 2.195682 1.103532 4.804970 5.752225 6.201254 7.086111 5.576027 9.460380 10.792973 11.393047 11.592652 12.685430 12.864451 13.371636 3.962329 4.210810 3.540484 2.339029 2.809288 2.923637 2.333771 0.000000 4.448211 6.655791 5.329026 8.931954 7.702409 3.062220 3.242142 2.190380 2.192075 1.103001 5.277750 5.505353 6.556350 7.689303 6.628846 10.151733 11.359291 11.913650 12.099436 13.120044 13.288423 13.765730 3.169446 3.935028 4.020673 3.019647 2.380816 2.324156 2.922522 1.766452 0.000000 2.202629 2.157307 4.612924 5.249492 5.619095 2.880201 4.010123 4.010080 5.203872 5.204369 3.288599 1.080299 3.235691 4.626412 5.538173 6.734713 7.412563 7.924314 7.878858 8.819725 8.778766 9.216856 2.483336 3.993454 4.451857 4.451215 3.993562 5.539791 6.108320 6.108026 5.542241 0.000000 4.787162 2.791640 4.837660 1.019709 3.302265 6.268113 7.002079 7.001956 8.362938 8.362532 4.062811 4.126413 2.639940 2.071367 4.436170 2.167802 2.528547 3.207211 3.182147 4.231115 4.212026 4.652341 6.687574 7.229495 6.589877 6.589142 7.230061 9.131881 8.803547 8.801313 9.132590 4.884412 0.000000 4.587407 5.207636 2.098910 4.475663 2.097507 5.275582 5.244277 5.244405 5.934973 5.933808 3.292494 5.527937 3.828716 3.341741 1.103696 4.788545 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5.594837 2.869069 3.979863 4.045024 5.219690 5.316841 3.277705 1.088434 3.223887 4.611724 5.507514 6.706867 7.460325 8.623147 7.320132 9.534647 8.369105 9.423983 2.449184 3.977264 4.345879 4.188532 4.252988 5.401148 6.144579 5.696212 6.183336 0.000000 4.708463 2.716125 4.805123 1.022694 3.283866 6.190014 6.942861 6.950854 8.237015 7.925201 3.992564 4.057108 2.587640 2.044960 4.402977 2.163572 2.816698 3.851971 3.233782 4.923084 4.451068 5.173706 6.579869 7.260602 6.470330 6.398904 7.639250 8.943645 8.837101 7.596877 8.888969 4.820078 0.000000 4.555834 5.190857 2.091857 4.468314 2.088527 5.219498 5.246110 5.169572 5.752170 5.096233 3.260001 5.479126 3.805755 3.325596 1.094487 4.840476 5.934068 7.167226 6.023541 8.268314 7.296740 8.328727 6.274221 6.099184 4.362148 4.590608 6.222280 6.814501 5.859137 4.143830 5.865067 6.534927 5.337865 0.000000 6.593333 5.018447 5.819456 2.122644 3.559914 8.005387 8.719278 8.403872 9.807090 9.217565 5.531535 6.272479 4.394496 3.175243 4.887630 1.108490 2.165641 2.629573 3.457514 4.039723 4.619483 4.855868 8.587717 9.238119 8.091160 7.618016 9.155813 10.643035 10.302306 8.659488 10.076133 7.143869 2.589243 5.440063 0.000000 6.090247 4.967403 4.799120 2.064534 2.342223 7.412022 7.850076 7.818801 8.882556 8.370152 4.830083 6.086039 3.963190 2.537558 3.658194 1.105717 2.181502 3.192568 2.968854 4.425727 4.265082 4.861240 8.155975 8.401719 7.062231 7.104696 8.717198 9.819453 9.219944 7.675615 9.260468 7.086656 2.996145 4.043223 1.783370 0.000000 8.654915 6.853301 7.952139 3.978278 5.593867 10.106008 10.714082 10.653038 11.901501 11.440647 7.639538 8.181948 6.415359 5.219269 6.956738 2.751940 2.178337 1.097548 3.437076 2.177971 3.917831 3.441792 10.632077 11.107772 10.033087 9.924175 11.415348 12.744198 12.337836 10.864938 12.343378 8.963171 4.147622 7.416804 2.369589 3.378091 0.000000 6.018085 4.680423 5.408758 2.754183 3.666835 7.334616 7.454115 8.274448 8.779806 8.786174 5.079779 5.756768 4.116244 3.260744 4.702886 2.758930 2.176226 3.433738 1.096223 3.920284 2.179712 3.445376 7.906014 7.624961 6.657576 7.909992 9.184611 9.637910 9.039311 8.247445 9.838359 6.585173 3.063921 5.302444 3.813113 2.986543 4.341002 0.000000 10.343028 8.451230 9.755834 5.803220 7.451481 11.794794 12.226347 12.552039 13.525600 13.278704 9.399192 9.774375 8.152001 7.044788 8.785973 4.729310 3.449553 2.178162 3.919953 1.095905 3.439476 2.179402 12.265926 12.452675 11.500368 11.943718 13.348131 14.362937 13.880992 12.708950 14.254149 10.470129 5.817086 9.224371 4.719264 5.295536 2.504516 5.016168 0.000000 8.261433 6.806213 7.822249 5.042874 6.138947 9.525739 9.497571 10.607087 10.878280 11.073031 7.467645 7.854196 6.497721 5.745822 7.135889 4.734424 3.447989 3.916264 2.175734 3.438424 1.095972 2.180007 9.993073 9.473990 8.710604 10.330714 11.497532 11.692477 11.050985 10.558486 12.149126 8.520004 5.099683 7.629817 5.587333 5.056655 5.013798 2.508105 4.346572 0.000000 10.188158 8.439311 9.711001 6.211215 7.671201 11.557994 11.719333 12.540448 13.094547 13.129631 9.337513 9.645981 8.192208 7.254822 8.865521 5.466060 3.940725 3.443424 3.444612 2.181075 2.182890 1.095775 12.001215 11.764085 10.954727 12.123164 13.391297 13.915167 13.334458 12.586897 14.178351 10.290045 6.191487 9.318773 5.930818 5.934666 4.347724 4.351217 2.513529 2.513619 0.000000 0.8751946 0.1066957 0.1048083 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= 239 240 240 240 240 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 11920 LenP2D= 37579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -931.417050351312 -931.475798345032 -0.058747993720 -931.678070053153 -0.202271708121 -931.676029380015 0.002040673138 -931.728189133924 -0.052159753910 -931.731027710144 -0.002838576220 -931.731650016836 -0.000622306691 -931.731706902634 -0.000056885799 -931.731715579477 -0.000008676843 -931.731621814132 0.000093765345 -931.731621593056 0.000000221075 -931.731622236954 -0.000000643898 -931.731622397360 -0.000000160406 -931.731622416386 -0.000000019027 -931.731622417232 -0.000000000846 -931.731622417345 -0.000000000113 -931.731622417336 0.000000000009 -931.731622417352 -0.000000000016 -931.731622417 18 9.274044354062e+02 -5.444503481215e+03 1.946372510465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07489252e-01 8.60610835e-01 4.67928476e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008177679 0.017534028 0.000748146 0.009538111 0.004790985 0.000159487 -0.011582340 0.006542821 0.000360333 0.003677814 -0.011699477 -0.000335176 0.003186140 0.001983540 0.000050154 0.006141862 0.003588212 0.000110671 0.004422575 -0.005244765 0.006721326 0.004228895 -0.004720229 -0.007283669 -0.008563410 -0.003958292 0.008966917 -0.008615700 -0.003133109 -0.009205945 0.016125548 -0.006100154 -0.000401456 -0.007544226 -0.024830861 -0.001081788 -0.016161458 -0.001611703 0.000015503 -0.007123289 0.002271936 0.000151936 0.005788100 -0.000031263 0.000003959 -0.008921873 -0.008118724 -0.000495132 -0.009055643 -0.008946920 -0.000762678 -0.001617763 -0.000432810 -0.005645939 -0.001825902 -0.000830975 0.005716957 0.004891457 0.003719092 -0.009653019 0.004456690 0.002892154 0.010014158 0.009306717 0.005165401 0.000297016 0.003702821 -0.007609756 -0.000388310 0.000372356 0.002681751 0.002127916 0.000156470 0.003286591 -0.004526285 0.000273137 0.002952055 0.004855263 0.000360099 0.002868764 -0.001860962 -0.001177763 0.001186408 0.000329292 -0.000267053 0.000038021 0.001061029 -0.000279459 0.000132386 -0.001036603 -0.001189069 0.001201591 -0.000184799 -0.002264475 0.004916084 0.000244076 -0.002472865 0.001917681 0.000063959 0.000337439 0.006046246 0.000281920 0.000029003 0.005141882 0.004724233 -0.000270091 0.005881747 -0.004232698 -0.002424767 -0.001836468 -0.003668753 -0.002492481 -0.002115578 0.003428122 0.002265107 0.001298705 -0.003782551 0.002148363 0.000973875 0.003949582 0.004263245 0.002209130 0.000163805 0.024830861 0.005658113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -931.740342619065 -931.740494492805 -0.000151873740 -931.740493339488 0.000001153317 -931.740522039228 -0.000028699741 -931.740521693252 0.000000345976 -931.740522357275 -0.000000664023 -931.740522490593 -0.000000133318 -931.740522522875 -0.000000032282 -931.740522524731 -0.000000001856 -931.740522524798 -0.000000000067 -931.740522524755 0.000000000043 -931.740522525 11 9.271819888593e+02 -5.473518861967e+03 1.960969286341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.064110 -14.028080 -14.002314 -13.998206 -13.992608 -9.988221 -9.970305 -9.967270 -9.957443 -9.955502 -9.935357 -9.933130 -9.916241 -9.907201 -9.906429 -9.906136 -9.905938 -9.903546 -9.897292 -9.896946 -9.893981 -9.887603 -0.953280 -0.901889 -0.866206 -0.829469 -0.795584 -0.775350 -0.754193 -0.711539 -0.688634 -0.673927 -0.657331 -0.644347 -0.629325 -0.599306 -0.584769 -0.552500 -0.546351 -0.533535 -0.531111 -0.515758 -0.490108 -0.477432 -0.463835 -0.460080 -0.441889 -0.431983 -0.423006 -0.412054 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15.955059 15.956372 15.959682 15.957236 15.950400 15.955611 15.955970 15.955662 15.955194 15.956343 15.954757 15.957673 15.957258 15.958316 15.958160 1.778563 1.844054 1.907081 1.939998 2.042004 1.550094 1.486917 1.701511 1.717060 1.606847 1.588312 1.401575 1.666756 1.661334 1.672489 1.628822 1.445899 1.512457 1.507016 1.282396 1.324390 1.595016 1.082081 1.618923 1.294717 1.090952 1.186581 1.296366 1.337231 1.460363 1.278385 1.397142 1.270351 1.392442 1.207871 1.067420 1.284238 1.259915 1.377117 1.087105 1.300431 1.292116 1.375265 1.314873 1.321679 1.259647 1.258526 1.137669 1.954698 1.547078 1.609904 1.734097 1.147604 1.414468 1.893158 1.698799 1.762430 1.408812 1.480382 1.800430 1.975989 1.264960 1.387331 1.269032 1.580499 1.358446 1.542596 1.320255 1.423162 1.592876 1.458641 1.191131 1.190757 1.177585 1.182885 1.523085 1.560259 1.288830 1.458718 1.199431 1.491132 1.365752 1.383509 1.395521 1.438730 1.390824 1.582539 1.563063 1.456324 1.251081 1.073424 1.380471 1.311860 1.435734 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2.765184 3.041206 3.590948 3.254068 3.745195 3.114622 3.787583 3.800076 4.184444 57.408839 57.407371 57.408237 57.411776 57.398205 57.410484 57.406106 57.409017 57.410216 57.407711 57.401419 57.385950 57.372150 57.372313 57.396198 57.396775 57.381454 80.071957 80.071252 80.070705 80.070350 80.069635 9.271819888593D+02 PT17930.200S 2018-02-28T19:50:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.193622 -0.079599 -0.047670 -0.380860 -0.074991 -0.034372 -0.473804 -0.473830 -0.434648 -0.434540 0.137102 -0.236449 -0.136090 0.194232 -0.384457 -0.459332 0.404877 -0.401189 -0.397444 -0.226490 -0.226635 -0.237555 0.205007 0.226823 0.264351 0.264390 0.226770 0.222530 0.222889 0.222936 0.222528 0.268828 0.348309 0.236733 0.236123 0.237230 0.246335 0.247001 0.232046 0.232087 0.234449 0.00000 -9.98822 -9.97030 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249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06411 -14.02808 -14.00231 -13.99821 -13.99261 -9.98822 -9.97030 -9.96727 -9.95744 -9.95550 -9.93536 -9.93313 -9.91624 -9.90720 -9.90643 -9.90614 -9.90594 -9.90355 -9.89729 -9.89695 -9.89398 -9.88760 -0.95328 -0.90189 -0.86621 -0.82947 -0.79558 -0.77535 -0.75419 -0.71154 -0.68863 -0.67393 -0.65733 -0.64435 -0.62932 -0.59931 -0.58477 -0.55250 -0.54635 -0.53353 -0.53111 -0.51576 -0.49011 -0.47743 -0.46384 -0.46008 -0.44189 -0.43198 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.184203 -0.087378 -0.043910 -0.372310 -0.085860 -0.032879 -0.458798 -0.442768 -0.409514 -0.437857 0.130464 -0.243008 -0.152717 0.224228 -0.386548 -0.519652 0.487163 -0.445056 -0.371511 -0.218254 -0.226538 -0.242575 0.208110 0.221781 0.251641 0.241425 0.216974 0.197250 0.223312 0.244583 0.215970 0.267361 0.329656 0.241421 0.223882 0.276233 0.230941 0.248071 0.225959 0.226125 0.228786 0.00000 -5.41770426e-01 7.20337725e-01 3.10154608e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3770 1.8309 0.0788 2.2923 -104.2935 -132.8511 -124.9121 -6.5280 -2.7580 2.1263 16.3920 -12.1655 -4.2265 -6.5280 -2.7580 2.1263 44.7601 -5.2379 38.8959 -27.7555 44.3063 1.2262 36.0263 -2.7346 13.8201 12.4650 -11167.7203 -970.4151 -813.3274 80.9713 69.0737 70.9699 -31.6976 74.4330 -5.8620 -2268.5620 -2053.6481 -325.5778 49.9480 16.2304 57.4008 0 -931.7405225 6.678E-9 3.372E-5 12.1870714,-9.0447603,-3.1423111,-4.8534394,-2.0505007,1.5808605 C01 [X(C17H19N5)] -0.5417704 0.7203377 0.0310155 @ -0.000042457 -0.000058121 0.000041017 0.000025608 0.000003989 -0.000003728 -0.000021064 0.000017198 0.000000431 -0.000018005 -0.000014398 0.000078684 -0.000041494 -0.000021071 -0.000004362 0.000040319 0.000208471 -0.000071105 0.000046517 -0.000049327 0.000123110 -0.000054640 -0.000093681 -0.000031712 -0.000050347 0.000032089 0.000016466 0.000013048 0.000032132 -0.000037619 0.000013087 0.000043224 -0.000013556 -0.000022885 0.000027625 -0.000015004 0.000006204 -0.000006143 -0.000013698 0.000051049 0.000039398 -0.000013494 0.000089083 -0.000043682 0.000026202 -0.000001509 -0.000022338 -0.000039160 -0.000018383 -0.000000098 0.000001977 0.000019575 0.000010135 0.000014538 0.000017260 0.000005329 0.000007714 -0.000020612 -0.000008149 -0.000010716 -0.000006184 -0.000003503 -0.000011948 -0.000012698 -0.000008406 -0.000002328 0.000027280 -0.000026591 -0.000004670 -0.000014773 0.000013737 -0.000030074 -0.000017030 -0.000033256 -0.000026298 0.000012472 -0.000005733 -0.000000927 -0.000005748 0.000001102 0.000027764 -0.000001361 -0.000028301 0.000002411 0.000021420 0.000012094 0.000009328 -0.000024950 -0.000005851 0.000000028 0.000010556 -0.000017953 -0.000009463 -0.000007031 -0.000006173 0.000001366 -0.000009982 -0.000003591 -0.000013225 -0.000015001 -0.000004067 -0.000009775 0.000013169 0.000001567 -0.000001504 0.000003190 0.000014976 0.000020976 -0.000002361 -0.000003967 0.000001246 0.000001992 0.000001352 -0.000005454 -0.000001427 -0.000001923 0.000001979 -0.000000234 0.000000424 -0.000004595 -0.000001655 0.000001481 -0.000000824 274.2153999999998 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269118 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 274.2153999999998 0 1 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16529.inp" -scrdir="/scratch/" chk=000269118-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 000269118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000070 0.076193 0.026953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.6270217907 258 604 258 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2153999999998 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302835 0.000000 2.500061 3.654185 0.000000 4.681089 3.076516 4.249020 0.000000 4.107608 3.771503 2.462646 2.381807 0.000000 1.481794 3.724500 3.159399 6.131083 5.272224 0.000000 2.535266 4.672313 3.406900 6.780375 5.644063 1.561847 0.000000 2.553494 4.703474 3.345047 6.768458 5.599305 1.571353 2.500103 0.000000 3.727390 6.000125 4.148215 7.991464 6.576085 2.454199 1.547718 2.443849 0.000000 3.587491 5.842011 3.603218 7.601209 6.043282 2.490527 2.419901 1.553165 1.550376 0.000000 1.401158 2.335567 1.370873 3.701161 2.730003 2.583187 3.233760 3.215849 4.321525 3.961678 0.000000 1.402891 1.347252 3.585463 4.329225 4.511321 2.577946 3.660736 3.705518 4.953321 4.907902 2.240700 0.000000 2.243586 1.405911 2.488037 2.438862 2.410211 3.694671 4.445103 4.446091 5.667832 5.352824 1.422124 2.164014 0.000000 3.582480 2.586439 2.878428 1.370743 1.375640 4.964172 5.554348 5.534346 6.692334 6.271747 2.429633 3.576439 1.428439 0.000000 3.626509 4.097004 1.365521 3.619057 1.369162 4.491628 4.702245 4.640364 5.437660 4.849703 2.263748 4.436690 2.711715 2.359072 0.000000 6.048047 4.546153 5.203277 1.469958 2.886598 7.461563 8.023318 7.988920 9.167279 8.709182 4.937452 5.789962 3.815140 2.508535 4.255462 0.000000 7.010227 5.343516 6.308536 2.499154 4.054992 8.438457 8.863624 9.150251 10.113850 9.832569 5.982496 6.624131 4.804864 3.627452 5.386288 1.525780 0.000000 8.315373 6.521951 7.646010 3.691443 5.326147 9.763626 10.251422 10.438164 11.498519 11.168946 7.313072 7.842302 6.089777 4.918809 6.679676 2.552365 1.416456 0.000000 6.885803 5.334843 6.275750 3.001787 4.284950 8.256964 8.474311 9.147512 9.795242 9.725982 5.932933 6.520154 4.846823 3.857220 5.465633 2.560257 1.418476 2.441574 0.000000 9.341810 7.507051 8.746990 4.869483 6.485342 10.781033 11.167047 11.569516 12.472268 12.264578 8.391887 8.812563 7.168041 6.069968 7.803171 3.856240 2.459650 1.413912 2.824064 0.000000 8.090616 6.496929 7.574675 4.365539 5.658283 9.433371 9.556927 10.415615 10.917557 10.962708 7.216444 7.654374 6.142272 5.242473 6.789783 3.858568 2.457462 2.820297 1.411845 2.444525 0.000000 9.246170 7.499806 8.719771 5.145221 6.628745 10.636441 10.857769 11.563140 12.211644 12.174824 8.353767 8.732992 7.194320 6.208198 7.854579 4.370321 2.844951 2.449307 2.451445 1.413383 1.415403 0.000000 2.066606 3.927664 4.191947 6.680710 6.137791 1.105612 2.199419 2.205746 3.004788 3.245240 3.408092 2.607946 4.267763 5.641461 5.486196 8.081904 9.000224 10.288629 8.801387 11.269407 9.925045 11.108466 0.000000 3.062483 4.922551 4.275162 7.206178 6.314661 2.226658 1.104025 3.420154 2.236341 3.415827 3.909385 3.869014 4.920172 6.083290 5.502309 8.489502 9.184878 10.569314 8.662851 11.385392 9.636645 10.966483 2.405986 0.000000 2.590956 4.522029 2.708813 6.186645 4.857244 2.184361 1.104291 3.017584 2.177712 2.781186 2.796571 3.781869 4.018083 4.928173 3.881481 7.327180 8.128854 9.534861 7.698023 10.429563 8.777391 10.094645 3.045116 1.790017 0.000000 2.580509 4.420044 2.919814 6.152903 4.951085 2.221224 3.288296 1.102538 3.376729 2.217792 2.870781 3.668632 4.002344 4.940370 4.058353 7.297597 8.559691 9.796544 8.707063 10.996453 10.033995 11.107038 2.930983 4.261148 3.523456 0.000000 3.272742 5.270561 4.407877 7.553924 6.566802 2.201262 3.216389 1.105618 2.964569 2.204025 4.138541 4.167103 5.235645 6.394101 5.677463 8.814620 9.991814 11.243185 10.030361 12.387533 11.293781 12.414328 2.312318 3.946441 3.945745 1.782050 0.000000 4.286232 6.531935 5.121219 8.791018 7.534915 2.851562 2.198321 2.822905 1.108390 2.197080 5.118904 5.351930 6.399185 7.533648 6.447308 10.033564 10.973214 12.347715 10.649179 13.314194 11.751582 13.044784 3.007970 2.506964 3.091406 3.888488 2.934097 0.000000 4.556048 6.764012 4.545734 8.511112 6.919181 3.433918 2.217334 3.431616 1.104094 2.227754 4.943533 5.811653 6.300904 7.192104 5.711708 9.598103 10.484903 11.886872 10.083758 12.812855 11.156243 12.483061 4.037291 2.722595 2.462442 4.250924 4.006882 1.786511 0.000000 3.700374 5.815616 2.954005 7.144365 5.342399 2.972978 2.768837 2.182069 2.181841 1.104780 3.667778 5.092499 5.076280 5.782003 4.057295 8.127837 9.262326 10.595830 9.175127 11.697668 10.424491 11.624140 3.933307 3.840657 2.678196 2.399069 3.065228 3.094258 2.483091 0.000000 4.582862 6.811277 4.556443 8.554516 6.947505 3.430224 3.413973 2.225024 2.228487 1.104185 4.972552 5.851276 6.342764 7.230557 5.727771 9.629317 10.809334 12.123590 10.760226 13.255088 12.016881 13.210146 4.010799 4.315400 3.844573 2.788085 2.435413 2.499353 2.714392 1.793109 0.000000 2.179702 2.161203 4.582689 5.237323 5.594838 2.869069 3.979863 4.045024 5.219690 5.316841 3.277706 1.088435 3.223887 4.611724 5.507514 6.706867 7.460326 8.623147 7.320132 9.534648 8.369106 9.423984 2.449184 3.977264 4.345879 4.188532 4.252987 5.401147 6.144579 5.696212 6.183336 0.000000 4.708463 2.716125 4.805123 1.022694 3.283866 6.190014 6.942861 6.950854 8.237015 7.925201 3.992565 4.057108 2.587640 2.044960 4.402977 2.163571 2.816698 3.851971 3.233781 4.923083 4.451068 5.173706 6.579869 7.260602 6.470329 6.398904 7.639250 8.943645 8.837101 7.596877 8.888969 4.820078 0.000000 4.555835 5.190858 2.091857 4.468315 2.088528 5.219498 5.246110 5.169572 5.752171 5.096233 3.260001 5.479127 3.805755 3.325596 1.094488 4.840477 5.934068 7.167227 6.023541 8.268314 7.296740 8.328727 6.274221 6.099184 4.362147 4.590609 6.222280 6.814501 5.859137 4.143830 5.865067 6.534928 5.337865 0.000000 6.593333 5.018447 5.819457 2.122645 3.559914 8.005387 8.719278 8.403872 9.807090 9.217565 5.531535 6.272480 4.394497 3.175244 4.887631 1.108490 2.165641 2.629573 3.457514 4.039723 4.619483 4.855868 8.587718 9.238119 8.091160 7.618016 9.155813 10.643035 10.302306 8.659488 10.076134 7.143869 2.589243 5.440064 0.000000 6.090247 4.967403 4.799121 2.064534 2.342223 7.412022 7.850076 7.818802 8.882557 8.370152 4.830084 6.086039 3.963190 2.537559 3.658195 1.105717 2.181501 3.192567 2.968854 4.425726 4.265081 4.861240 8.155975 8.401719 7.062231 7.104697 8.717198 9.819453 9.219944 7.675615 9.260469 7.086656 2.996144 4.043224 1.783370 0.000000 8.654915 6.853301 7.952139 3.978278 5.593866 10.106007 10.714081 10.653038 11.901501 11.440646 7.639538 8.181948 6.415359 5.219269 6.956738 2.751940 2.178337 1.097548 3.437077 2.177970 3.917831 3.441792 10.632077 11.107772 10.033087 9.924175 11.415348 12.744198 12.337836 10.864938 12.343378 8.963171 4.147622 7.416805 2.369588 3.378091 0.000000 6.018085 4.680423 5.408759 2.754182 3.666835 7.334615 7.454115 8.274448 8.779806 8.786174 5.079779 5.756768 4.116245 3.260744 4.702886 2.758929 2.176225 3.433738 1.096223 3.920284 2.179712 3.445376 7.906014 7.624960 6.657576 7.909992 9.184611 9.637910 9.039311 8.247445 9.838360 6.585173 3.063920 5.302445 3.813112 2.986543 4.341002 0.000000 10.343027 8.451229 9.755834 5.803219 7.451480 11.794793 12.226346 12.552039 13.525599 13.278704 9.399191 9.774375 8.152001 7.044788 8.785973 4.729309 3.449553 2.178162 3.919953 1.095904 3.439476 2.179401 12.265926 12.452674 11.500367 11.943717 13.348130 14.362936 13.880991 12.708950 14.254148 10.470129 5.817086 9.224371 4.719263 5.295535 2.504516 5.016168 0.000000 8.261433 6.806212 7.822249 5.042873 6.138946 9.525738 9.497571 10.607087 10.878281 11.073030 7.467645 7.854196 6.497721 5.745822 7.135889 4.734423 3.447988 3.916264 2.175734 3.438424 1.095972 2.180007 9.993073 9.473989 8.710604 10.330713 11.497532 11.692476 11.050985 10.558486 12.149126 8.520005 5.099683 7.629817 5.587332 5.056654 5.013797 2.508105 4.346571 0.000000 10.188157 8.439310 9.711001 6.211215 7.671200 11.557993 11.719332 12.540448 13.094547 13.129630 9.337513 9.645980 8.192208 7.254822 8.865521 5.466059 3.940725 3.443425 3.444612 2.181076 2.182890 1.095774 12.001215 11.764085 10.954726 12.123164 13.391297 13.915166 13.334457 12.586896 14.178350 10.290045 6.191486 9.318774 5.930818 5.934665 4.347724 4.351217 2.513529 2.513618 0.000000 C17H19N5 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 0 274.2153999999998 AuxInfo=1/0/N:22,20,21,9,10,18,19,7,8,16,15,12,17,6,13,14,11,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:41NN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s1s3;s1s2;s2s11;s4s5s13;s3s5;s4;s16;s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8751946 0.1066957 0.1048083 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= 14535 NPrTT= 74439 LenC2= 11920 LenP2D= 37579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -931.436209035687 -931.494839609951 -0.058630574264 -931.691964744927 -0.197125134975 -931.688359437284 0.003605307643 -931.735096661990 -0.046737224707 -931.739829129224 -0.004732467233 -931.740395162421 -0.000566033197 -931.740452554923 -0.000057392502 -931.740461887669 -0.000009332746 -931.740449564962 0.000012322707 -931.740449279726 0.000000285236 -931.740450065815 -0.000000786089 -931.740450178902 -0.000000113087 -931.740450202360 -0.000000023459 -931.740450203952 -0.000000001592 -931.740450204195 -0.000000000242 -931.740450204206 -0.000000000011 -931.740450204210 -0.000000000004 -931.740450204 18 9.271823002426e+02 -5.473519529362e+03 1.960969757125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863237. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.92D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.45D+02 2.50D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.81D-01 5.18D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.55D-04 1.36D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.18D-08 3.21D-05. 12 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.91D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.39D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.816 -0.317 176.304 12.453 -2.268 159.224 532.120 -2.847 352.499 42.962 5.217 296.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3654.400S 2018-02-28T20:06:01.000+01:00 -14.06412 -14.02807 -14.00231 -13.99820 -13.99260 -9.98821 -9.97030 -9.96727 -9.95744 -9.95550 -9.93535 -9.93313 -9.91623 -9.90719 -9.90642 -9.90612 -9.90593 -9.90354 -9.89729 -9.89694 -9.89398 -9.88760 -0.95328 -0.90189 -0.86620 -0.82947 -0.79558 -0.77534 -0.75419 -0.71154 -0.68863 -0.67392 -0.65733 -0.64434 -0.62932 -0.59930 -0.58477 -0.55250 -0.54635 -0.53353 -0.53111 -0.51576 -0.49011 -0.47743 -0.46383 -0.46008 -0.44188 -0.43198 -0.42300 -0.41205 -0.41091 -0.40282 -0.39397 -0.38771 -0.37866 -0.37334 -0.37194 -0.36948 -0.35914 -0.35161 -0.33124 -0.32040 -0.31667 -0.31101 -0.30223 -0.29971 -0.29711 -0.29559 -0.29323 -0.28032 -0.25561 -0.24358 -0.23320 -0.23079 -0.22624 -0.22069 -0.19837 -0.18813 -0.05842 -0.03968 -0.03749 -0.03437 -0.00520 0.06362 0.07064 0.07597 0.09236 0.09494 0.09799 0.09844 0.10654 0.10989 0.11416 0.11887 0.12358 0.13102 0.13311 0.13564 0.14365 0.14550 0.14774 0.15782 0.15789 0.16219 0.16686 0.17603 0.17908 0.18309 0.19210 0.19769 0.20720 0.21109 0.21548 0.22126 0.22638 0.22782 0.23443 0.23900 0.24216 0.24374 0.25977 0.26537 0.26899 0.27234 0.27524 0.27925 0.28104 0.28802 0.29616 0.30284 0.30437 0.31066 0.31706 0.32372 0.32860 0.33615 0.33794 0.33855 0.34468 0.35169 0.35583 0.36052 0.36775 0.37369 0.37906 0.38890 0.39252 0.39891 0.40395 0.40735 0.40764 0.40918 0.41703 0.42181 0.42685 0.42976 0.43747 0.44554 0.45158 0.45754 0.46682 0.47286 0.47778 0.48117 0.49124 0.49409 0.50360 0.51850 0.52966 0.55503 0.55647 0.57147 0.57702 0.59298 0.60198 0.60854 0.62230 0.62876 0.63444 0.64150 0.64547 0.66216 0.66500 0.68789 0.70884 0.72224 0.74129 0.74435 0.75300 0.76014 0.80967 0.82531 0.83409 0.84939 0.88213 0.89687 0.90683 0.91195 0.92102 0.92851 0.93666 0.94235 0.95975 0.98882 1.00129 1.00871 1.02101 1.03232 1.04753 1.06657 1.06889 1.08561 1.09543 1.11801 1.12865 1.13946 1.15403 1.16246 1.16751 1.17891 1.18984 1.19030 1.21622 1.23381 1.26373 1.29054 1.29600 1.34622 1.38399 1.41928 1.43269 1.46117 1.48037 1.50522 1.53631 1.59187 22.30515 22.36945 22.45302 22.47870 22.50661 22.53067 22.55631 22.58807 22.60265 22.61198 22.61873 22.65866 22.66555 22.67059 22.68508 22.74008 22.77621 31.48709 31.50165 31.53538 31.56224 31.58090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.184197 -0.087297 -0.044029 -0.372415 -0.086030 -0.033143 -0.458822 -0.442363 -0.409227 -0.438139 0.130569 -0.242981 -0.152777 0.224559 -0.386535 -0.519615 0.487287 -0.445048 -0.371543 -0.218297 -0.226499 -0.242572 0.208175 0.221773 0.251630 0.241350 0.216896 0.197181 0.223280 0.244624 0.215987 0.267306 0.329653 0.241420 0.223859 0.276204 0.230913 0.248008 0.225967 0.226104 0.228782 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 N N N N N C C C C C C C C C C C C C C C C C -0.184197 -0.087297 -0.044029 -0.042762 -0.086030 0.175033 0.014580 0.015883 0.011235 0.022472 0.130569 0.024325 -0.152777 0.224559 -0.145115 -0.019551 0.487287 -0.214134 -0.123535 0.007670 -0.000395 -0.013790 0.00000 5.58071134e-01 -6.93650759e-01 -1.44105329e-01 3.23815998e+02 -3.17209176e-01 1.76303514e+02 1.24525968e+01 -2.26753191e+00 1.59223711e+02 -8.2552 -4.4232 -0.8287 -0.0007 -0.0004 0.0003 10.8176 21.8540 27.7143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4697 21.7659 27.5414 38.7502 44.2534 68.5723 114.1288 131.7679 166.2630 187.6185 217.8753 222.5584 249.9871 262.0726 292.1404 340.3687 403.5614 405.7169 412.9592 462.5388 484.4284 514.1777 547.1230 562.8958 577.0404 615.7210 616.5315 631.5955 642.6842 658.0350 671.9024 704.9248 706.3684 732.9357 751.2509 789.5864 810.5901 816.7221 819.4708 852.0802 853.0614 854.6184 889.1391 907.1484 911.7148 924.5758 926.8836 948.0231 955.8922 977.8786 989.4904 991.9274 1000.2596 1025.4574 1025.9817 1050.9380 1072.5926 1085.0156 1092.6575 1122.5064 1124.1882 1159.0692 1171.9534 1186.5154 1197.9122 1201.0440 1212.7588 1213.7556 1228.9406 1240.9366 1256.6933 1278.7449 1291.6465 1298.9364 1310.6363 1311.5957 1313.0489 1316.2105 1319.3807 1347.9978 1354.6985 1372.7063 1385.6193 1387.3270 1429.5514 1438.2423 1445.5284 1460.4758 1465.4154 1467.5336 1472.6539 1480.1685 1486.5340 1490.1412 1538.0803 1594.5910 1612.2986 1615.5003 2974.7996 2984.8682 3002.3834 3010.5918 3014.7190 3022.9656 3041.0834 3062.8613 3072.6665 3082.4607 3091.9513 3114.9501 3124.4806 3136.2664 3147.1869 3158.2806 3163.4234 3225.5098 3543.1718 4.5158 4.1472 4.6723 3.4235 3.5652 3.5671 3.7993 5.7080 4.0785 3.8961 5.3257 4.7219 2.0101 2.9802 5.0906 4.5029 2.8205 4.3610 2.9154 3.0465 3.6092 6.3856 2.2237 3.5726 3.2887 2.9770 5.9464 1.4475 4.4913 5.7147 6.0447 1.8800 3.0510 5.5295 1.7180 3.8729 3.7095 1.8231 1.9000 4.7692 1.9694 1.3071 3.8504 2.2950 1.3709 1.7661 1.4331 1.7459 3.7919 1.3919 3.7663 1.9349 1.6735 1.4670 2.0911 2.0277 2.3474 2.1454 2.6331 3.3660 2.3385 1.7169 1.0537 1.1100 1.7248 2.0243 2.4961 1.4616 1.3513 1.3542 2.7121 1.2977 1.3306 3.8173 1.4899 1.3575 1.3935 2.1546 1.9745 1.4500 2.8600 2.2104 1.8035 4.0350 2.7906 2.1974 2.1443 1.0931 1.0914 1.0875 1.2365 1.1078 1.9178 3.5855 6.6040 6.1614 5.8660 5.9690 1.0639 1.0648 1.0683 1.0623 1.0617 1.0799 1.0969 1.0976 1.1019 1.1042 1.1046 1.0871 1.0860 1.0913 1.0961 1.0917 1.1015 1.0980 1.0773 0.0002 0.0012 0.0021 0.0030 0.0041 0.0099 0.0292 0.0584 0.0664 0.0808 0.1490 0.1378 0.0740 0.1206 0.2560 0.3074 0.2706 0.4229 0.2929 0.3840 0.4990 0.9947 0.3922 0.6669 0.6452 0.6650 1.3317 0.3402 1.0930 1.4580 1.6078 0.5504 0.8969 1.7501 0.5713 1.4226 1.4360 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