Gaussian 09 GINC-KIMIK2159 CBGUSER 000118564 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26307.inp" -scrdir="/scratch/" chk=000118564.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000118564 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 8 11 6 9 10 7 11 12 8 11 14 7 8 13 15 23 24 16 25 26 17 27 28 29 30 31 18 19 32 33 34 35 36 37 38 39 40 20 41 21 42 22 43 22 44 45 1.2334 1.2364 1.3688 1.4554 1.4554 1.396 1.4093 1.4675 1.4027 1.418 1.449 1.347 1.4949 1.5157 1.5146 1.0973 1.097 1.5147 1.0967 1.0977 1.5147 1.0931 1.0967 1.0944 1.0926 1.095 1.3882 1.3882 1.094 1.0945 1.0951 1.0944 1.0943 1.0948 1.0955 1.0933 1.0946 1.3949 1.0845 1.3949 1.0839 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 11 8 8 11 3 3 7 4 4 6 1 1 5 3 3 3 15 15 23 3 3 3 16 16 25 2 2 4 4 4 4 17 17 27 7 7 7 29 29 30 5 5 18 9 9 9 32 32 33 10 10 10 35 35 36 12 12 12 38 38 39 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 11 12 12 11 14 14 7 8 8 6 13 13 5 6 6 15 23 24 23 24 24 16 25 26 25 26 26 4 5 5 17 27 28 27 28 28 29 30 31 30 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 121.2845 121.3375 116.426 122.9942 119.4752 117.4769 124.1661 117.6724 118.1525 126.9831 113.8537 119.1439 121.6203 117.0817 121.2949 125.1494 118.3521 116.4296 111.4886 110.2106 110.7923 109.4774 108.8567 105.8468 111.4899 110.2235 110.4805 109.8829 108.4048 106.2064 121.5198 123.162 115.2719 111.4892 111.8968 109.1568 111.3138 108.0778 104.5867 112.6329 111.9296 110.8156 105.756 105.6355 109.7671 119.51 119.5237 120.9663 112.0079 111.4519 109.9743 108.1355 107.8783 107.2059 111.4306 111.6717 110.1109 108.0171 107.9314 107.518 110.808 112.4154 110.2707 107.2699 107.8586 108.0455 119.5219 123.845 116.3981 119.5083 124.1508 116.0444 119.9963 120.0519 119.9411 120.0064 120.0602 119.9194 120.0008 120.0013 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 12 12 7 7 12 12 7 7 7 11 11 11 11 11 14 14 8 8 14 14 8 8 11 11 3 3 8 8 3 3 7 7 4 4 4 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 19 19 5 5 18 18 14 14 41 41 14 14 42 42 18 18 43 43 19 19 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 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 7 8 15 23 24 15 23 24 16 25 26 16 25 26 6 13 6 13 2 5 2 5 17 27 28 17 27 28 1 6 1 6 2 4 2 4 18 19 18 19 4 13 4 13 1 5 1 5 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 -90.0058 91.6187 78.4302 -99.9454 -81.6059 40.1824 156.9928 109.4168 -128.7948 -11.9845 118.3966 -119.2892 -2.2179 -72.6324 49.6818 166.7531 -3.4442 175.9271 179.2884 -1.3403 -172.5022 5.0969 4.8164 -177.5844 -90.0041 35.393 150.6681 92.5791 -142.0238 -26.7487 172.686 -4.2311 -6.2072 176.8756 176.5156 -1.0395 -4.5961 177.8487 -30.004 149.9682 151.0346 -28.9932 179.3702 0.0253 -2.3309 178.3243 7.3057 -175.5584 -171.2086 5.9273 177.2633 58.2506 -64.6439 -3.3633 -122.3759 114.7295 -54.2989 67.0026 -174.2476 -176.5107 -55.2092 63.5405 68.2209 -170.4776 -51.7279 -56.6571 64.2416 -176.3892 -179.1671 -58.2684 61.1008 65.1665 -173.9348 -54.5656 -60.6379 59.3819 -179.9838 173.6419 -66.3383 54.296 59.3285 179.3483 -60.0174 179.9834 -5.7932 0.0116 174.235 -179.9819 -6.4922 -0.0101 173.4795 -0.0091 178.802 -174.6541 4.157 0.0061 178.6472 -173.9992 4.6419 0.0052 -179.9574 -178.8072 1.2302 -0.0037 179.9589 -178.6467 1.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14210 LenP2D= 44724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.23D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00476 0.00565 0.00571 0.00587 0.00790 0.00860 0.01017 0.01098 0.01154 0.01378 0.01416 0.01582 0.01649 0.01779 0.01929 0.02024 0.02156 0.02157 0.02157 0.02163 0.02176 0.02202 0.02229 0.02236 0.02636 0.03977 0.04172 0.04366 0.04450 0.04655 0.05339 0.05525 0.05587 0.05612 0.05618 0.05690 0.05778 0.05865 0.05980 0.06898 0.07509 0.09628 0.09881 0.10175 0.12876 0.13118 0.13456 0.14482 0.15416 0.15777 0.15957 0.15980 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16026 0.16036 0.16054 0.16096 0.16275 0.16362 0.21496 0.21918 0.22057 0.22187 0.22657 0.23089 0.23636 0.23827 0.24334 0.24800 0.24919 0.24975 0.25084 0.25458 0.25980 0.28966 0.30283 0.30845 0.31078 0.31360 0.31403 0.33582 0.33893 0.33994 0.34013 0.34076 0.34119 0.34187 0.34191 0.34217 0.34275 0.34285 0.34318 0.34332 0.34363 0.34381 0.34421 0.34529 0.34701 0.35175 0.35235 0.35253 0.35413 0.35497 0.35590 0.36310 0.36578 0.38312 0.39111 0.40197 0.41549 0.42387 0.42858 0.43857 0.44622 0.46462 0.46767 0.47434 0.48486 0.50818 0.55435 0.56860 0.85106 0.88806 RFO step: Lambda=-1.27179217D-07. 1 2 0.00091621 0.00000039 0.00000026 0.00000011 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 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 2.39190 2.38976 2.68035 2.79717 2.80830 2.65857 2.67443 2.81982 2.73223 2.67655 2.75921 2.63951 2.78867 2.85146 2.92626 2.09721 2.09072 2.91989 2.10333 2.08620 2.91325 2.08132 2.08384 2.08284 2.08465 2.09339 2.66703 2.66814 2.08364 2.08873 2.09186 2.08089 2.08992 2.09142 2.08331 2.08775 2.08851 2.66810 2.06602 2.66724 2.06767 2.67180 2.06998 2.67232 2.07006 2.07060 2.07674 2.10114 2.06278 2.14798 2.13294 2.00179 2.17811 2.06230 2.04195 2.10967 2.08208 2.09140 2.10732 2.06545 2.11040 2.09569 2.17118 2.01617 2.00047 1.92271 1.87100 1.89461 1.91682 1.85261 2.03079 1.88787 1.87163 1.90196 1.90037 1.86438 2.11996 2.14745 2.01576 1.97025 1.88633 1.86093 1.94613 1.90563 1.89116 1.87784 1.95114 1.96757 1.90504 1.87942 1.88094 2.09303 2.08424 2.10586 1.93999 1.92901 1.92823 1.88159 1.89901 1.88440 1.91574 1.95168 1.91046 1.90980 1.90120 1.87396 1.91936 1.95424 1.91624 1.89790 1.88688 1.88771 2.08535 2.09229 2.10539 2.08725 2.09118 2.10465 2.09961 2.08704 2.09654 2.09772 2.08821 2.09725 2.09056 2.09650 2.09612 -1.21090 1.92209 2.24531 -0.90489 -1.09808 1.04447 3.05290 1.73582 -2.40482 -0.39639 1.92680 -2.20983 -0.20482 -0.90265 1.24392 -3.03427 0.13435 -3.01292 -3.04211 0.09381 3.10080 -0.04576 -0.00832 3.12831 -1.66909 0.49174 2.52168 1.44035 -2.68201 -0.65207 -3.05682 0.10237 0.03956 -3.08443 3.06129 -0.07526 -0.03558 3.11107 -1.02682 2.10346 2.07311 -1.07980 3.03228 -0.10349 -0.10066 3.04675 0.01579 3.13893 -3.13431 -0.01118 2.81258 0.72118 -1.40103 -0.33470 -2.42610 1.73487 -1.04028 1.04834 3.13288 3.08526 -1.10930 0.97524 1.06683 -3.12773 -1.04319 -1.07243 1.05053 3.12491 3.07155 -1.08869 0.98570 1.04402 -3.11622 -1.04183 -1.06532 1.04675 -3.13937 3.09038 -1.08073 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0.00004 -0.00003 0.00005 -0.00005 -0.00002 -0.00003 0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00006 0.00001 -0.00006 -0.00005 0.00002 0.00004 0.00007 -0.00010 0.00003 0.00001 -0.00005 0.00002 -0.00007 0.00005 0.00004 -0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00055 -0.00064 0.00059 0.00051 0.00035 0.00043 0.00039 -0.00071 -0.00063 -0.00067 -0.00081 -0.00095 -0.00099 0.00029 0.00015 0.00011 -0.00020 -0.00045 -0.00026 -0.00052 0.00007 -0.00006 0.00013 0.00000 0.00015 0.00029 0.00032 0.00009 0.00023 0.00026 -0.00041 -0.00064 -0.00012 -0.00035 0.00037 0.00050 0.00008 0.00021 0.00023 0.00042 0.00050 0.00068 -0.00003 0.00023 0.00005 0.00031 0.00018 0.00042 0.00010 0.00034 0.00033 0.00018 0.00020 0.00008 -0.00008 -0.00005 -0.00011 -0.00002 -0.00003 -0.00002 0.00008 0.00006 -0.00022 -0.00012 -0.00014 0.00001 0.00006 0.00009 0.00025 0.00030 0.00033 0.00020 0.00024 0.00028 0.00025 0.00023 0.00030 0.00008 0.00006 0.00013 0.00014 0.00011 0.00019 0.00012 -0.00003 -0.00007 -0.00022 -0.00005 -0.00006 0.00014 0.00012 -0.00004 -0.00007 0.00011 0.00008 -0.00009 -0.00005 -0.00007 -0.00003 0.00009 0.00001 0.00012 0.00003 -0.00002 0.00006 -0.00007 0.00002 0.00002 -0.00004 0.00016 0.00012 -0.00007 -0.00005 -0.00001 -0.00007 0.00011 -0.00006 -0.00007 -0.00001 0.00000 -0.00007 -0.00002 -0.00012 0.00000 -0.00009 -0.00008 -0.00007 0.00000 0.00001 -0.00003 0.00005 -0.00010 0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00004 -0.00003 -0.00008 0.00006 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00003 -0.00004 -0.00007 -0.00015 0.00004 -0.00003 -0.00001 -0.00001 0.00008 -0.00006 -0.00012 0.00015 -0.00003 0.00003 0.00001 -0.00004 -0.00007 0.00005 0.00003 0.00010 -0.00029 -0.00008 0.00015 0.00006 0.00006 -0.00014 -0.00013 0.00011 0.00014 -0.00004 0.00008 -0.00008 0.00006 0.00001 -0.00007 0.00015 0.00000 0.00008 -0.00016 0.00000 -0.00012 0.00018 -0.00015 0.00019 -0.00003 -0.00006 -0.00004 0.00011 -0.00007 0.00006 0.00002 0.00000 0.00003 -0.00010 -0.00001 -0.00016 0.00014 0.00005 0.00002 -0.00009 0.00003 0.00002 0.00007 0.00000 -0.00008 -0.00006 0.00004 0.00004 0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00006 0.00004 -0.00007 0.00003 -0.00003 0.00004 -0.00001 -0.00083 -0.00079 0.00014 0.00017 -0.00004 0.00000 -0.00013 -0.00097 -0.00093 -0.00106 -0.00080 -0.00082 -0.00074 0.00014 0.00012 0.00020 -0.00029 -0.00050 -0.00028 -0.00049 0.00036 -0.00006 0.00036 -0.00006 0.00031 0.00047 0.00055 0.00032 0.00048 0.00055 -0.00030 -0.00086 0.00004 -0.00052 0.00023 0.00066 -0.00010 0.00033 -0.00023 -0.00007 0.00008 0.00024 0.00011 0.00032 0.00007 0.00029 -0.00016 0.00043 -0.00013 0.00046 0.00044 0.00018 0.00023 0.00023 -0.00003 0.00002 -0.00011 -0.00002 -0.00003 0.00008 0.00017 0.00017 -0.00011 -0.00002 -0.00002 -0.00028 -0.00027 -0.00011 -0.00012 -0.00011 0.00005 -0.00027 -0.00025 -0.00009 0.00017 0.00014 0.00024 -0.00003 -0.00006 0.00004 0.00003 -0.00001 0.00009 0.00010 0.00003 -0.00007 -0.00014 -0.00001 -0.00001 0.00015 0.00015 -0.00007 -0.00009 0.00001 -0.00001 -0.00011 -0.00009 -0.00011 -0.00008 0.00011 0.00001 0.00013 0.00003 -0.00002 0.00008 -0.00005 0.00006 2.39192 2.38972 2.68051 2.79729 2.80823 2.65852 2.67442 2.81975 2.73234 2.67648 2.75914 2.63950 2.78867 2.85139 2.92624 2.09709 2.09072 2.91980 2.10325 2.08613 2.91325 2.08133 2.08382 2.08289 2.08454 2.09341 2.66704 2.66809 2.08362 2.08870 2.09182 2.08086 2.08985 2.09148 2.08332 2.08772 2.08849 2.66808 2.06600 2.66721 2.06765 2.67175 2.06998 2.67227 2.07006 2.07057 2.07670 2.10107 2.06263 2.14802 2.13290 2.00178 2.17810 2.06238 2.04189 2.10955 2.08223 2.09137 2.10735 2.06546 2.11036 2.09562 2.17123 2.01620 2.00057 1.92242 1.87091 1.89476 1.91689 1.85267 2.03065 1.88774 1.87174 1.90210 1.90033 1.86445 2.11988 2.14752 2.01577 1.97017 1.88648 1.86094 1.94621 1.90548 1.89117 1.87772 1.95133 1.96742 1.90522 1.87939 1.88088 2.09299 2.08435 2.10579 1.94005 1.92903 1.92823 1.88162 1.89891 1.88439 1.91558 1.95182 1.91051 1.90982 1.90111 1.87399 1.91938 1.95431 1.91624 1.89782 1.88682 1.88775 2.08540 2.09231 2.10533 2.08727 2.09115 2.10465 2.09960 2.08698 2.09660 2.09776 2.08814 2.09729 2.09053 2.09654 2.09611 -1.21173 1.92129 2.24544 -0.90472 -1.09812 1.04447 3.05277 1.73485 -2.40575 -0.39745 1.92600 -2.21064 -0.20556 -0.90251 1.24404 -3.03407 0.13406 -3.01342 -3.04239 0.09331 3.10116 -0.04581 -0.00796 3.12824 -1.66877 0.49220 2.52222 1.44067 -2.68154 -0.65152 -3.05712 0.10151 0.03960 -3.08495 3.06152 -0.07459 -0.03568 3.11139 -1.02705 2.10339 2.07319 -1.07955 3.03239 -0.10317 -0.10059 3.04704 0.01563 3.13935 -3.13444 -0.01072 2.81302 0.72136 -1.40080 -0.33447 -2.42613 1.73489 -1.04040 1.04832 3.13285 3.08535 -1.10913 0.97541 1.06672 -3.12775 -1.04321 -1.07271 1.05026 3.12480 3.07143 -1.08879 0.98575 1.04375 -3.11647 -1.04193 -1.06514 1.04689 -3.13913 3.09035 -1.08080 1.01637 1.00123 3.11327 -1.07275 3.12881 0.00569 -0.00148 -3.12461 -3.13426 0.02317 -0.00391 -3.12966 0.00463 -3.13568 3.12761 -0.01270 0.00619 -3.13517 3.13182 -0.00955 -0.00236 3.13972 3.13795 -0.00317 -0.00309 3.13802 3.13828 -0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.003156 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685727e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 8 11 6 9 10 7 11 12 8 11 14 7 8 13 15 23 24 16 25 26 17 27 28 29 30 31 18 19 32 33 34 35 36 37 38 39 40 20 41 21 42 22 43 22 44 45 1.2657 1.2646 1.4184 1.4802 1.4861 1.4069 1.4152 1.4922 1.4458 1.4164 1.4601 1.3968 1.4757 1.5089 1.5485 1.1098 1.1064 1.5451 1.113 1.104 1.5416 1.1014 1.1027 1.1022 1.1031 1.1078 1.4113 1.4119 1.1026 1.1053 1.107 1.1012 1.1059 1.1067 1.1024 1.1048 1.1052 1.4119 1.0933 1.4114 1.0942 1.4139 1.0954 1.4141 1.0954 1.0957 -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 = -0.0001|-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 A79 A80 A81 6 6 9 7 7 11 8 8 11 3 3 7 4 4 6 1 1 5 3 3 3 15 15 23 3 3 3 16 16 25 2 2 4 4 4 4 17 17 27 7 7 7 29 29 30 5 5 18 9 9 9 32 32 33 10 10 10 35 35 36 12 12 12 38 38 39 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 11 12 12 11 14 14 7 8 8 6 13 13 5 6 6 15 23 24 23 24 24 16 25 26 25 26 26 4 5 5 17 27 28 27 28 28 29 30 31 30 31 31 18 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 22 44 44 21 45 45 118.9884 120.3866 118.1888 123.0704 122.2083 114.6941 124.7965 118.1611 116.9948 120.8753 119.2944 119.8285 120.7406 118.3417 120.9169 120.0742 124.3996 115.5179 114.6182 110.1632 107.2001 108.5531 109.8258 106.147 116.3559 108.167 107.2367 108.9743 108.8833 106.8209 121.4649 123.0401 115.4944 112.8869 108.0788 106.6235 111.5052 109.1847 108.3557 107.5926 111.7923 112.7334 109.1506 107.683 107.7701 119.9217 119.4184 120.6567 111.1534 110.5241 110.4795 107.8073 108.8052 107.9683 109.7638 111.823 109.4613 109.4236 108.9305 107.37 109.9711 111.9698 109.7923 108.7417 108.1103 108.1578 119.4819 119.8794 120.63 119.5904 119.8159 120.5874 120.2985 119.5788 120.1227 120.1907 119.6454 120.1638 119.7805 120.1206 120.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 12 12 7 7 12 12 7 7 7 11 11 11 11 11 14 14 8 8 14 14 8 8 11 11 3 3 8 8 3 3 7 7 4 4 4 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 19 19 5 5 18 18 14 14 41 41 14 14 42 42 18 18 43 43 19 19 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 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 7 8 15 23 24 15 23 24 16 25 26 16 25 26 6 13 6 13 2 5 2 5 17 27 28 17 27 28 1 6 1 6 2 4 2 4 18 19 18 19 4 13 4 13 1 5 1 5 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 -69.3796 110.1274 128.6466 -51.8465 -62.9152 59.8437 174.9182 99.4551 -137.786 -22.7114 110.3972 -126.6138 -11.7355 -51.7178 71.2711 -173.8506 7.6978 -172.6275 -174.3 5.3747 177.6627 -2.6217 -0.4769 179.2388 -95.6315 28.1745 144.4815 82.5258 -153.6681 -37.3611 -175.1431 5.8653 2.2666 -176.725 175.3988 -4.3119 -2.0383 178.251 -58.8322 120.5192 118.7807 -61.8679 173.7367 -5.9296 -5.7676 174.566 0.9048 179.8472 -179.583 -0.6406 161.1491 41.3205 -80.2733 -19.1767 -139.0053 99.4008 -59.6038 60.0655 179.5007 176.7724 -63.5582 55.877 61.1249 -179.2058 -59.7706 -61.4455 60.1906 179.0441 175.9868 -62.3771 56.4764 59.8178 -178.5461 -59.6926 -61.0382 59.9745 -179.8724 177.0657 -61.9215 58.2315 57.3647 178.3774 -61.4695 179.2619 0.3243 -0.0813 -179.019 -179.5795 1.3284 -0.2329 -179.325 0.269 -179.6566 179.1985 -0.7271 0.3612 -179.6271 179.4461 -0.5421 -0.1416 179.8918 179.7836 -0.183 -0.1757 179.791 179.8126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673634 0.000000 2.643617 5.465798 0.000000 4.036177 2.310102 3.692057 0.000000 2.341144 2.336144 3.663879 2.388100 0.000000 2.346783 4.103259 1.368776 2.394738 2.463514 0.000000 3.546173 3.585780 2.430239 1.395998 2.779199 1.346952 0.000000 1.233435 3.622531 2.400684 2.809776 1.402679 1.494912 2.451588 0.000000 3.386262 6.294204 1.455387 4.594744 4.527301 2.461837 3.364256 3.310625 0.000000 3.409987 6.405063 1.455372 4.551089 4.636633 2.462463 3.284263 3.384625 2.474181 0.000000 3.633739 1.236412 4.233813 1.409257 1.418015 2.870672 2.465247 2.492453 5.116740 5.179112 0.000000 5.501275 2.745708 4.903688 1.467460 3.731020 3.722149 2.473506 4.276804 5.730194 5.635241 2.459224 0.000000 4.837793 4.787404 2.964554 2.484469 4.292626 2.496484 1.515664 3.867216 3.654007 3.481241 3.813444 2.809169 0.000000 2.801964 2.790123 4.838055 3.717305 1.449037 3.792457 4.228191 2.440308 5.595832 5.757125 2.459559 4.917282 5.741495 0.000000 3.062875 6.588410 2.455035 5.333271 4.593262 3.205791 4.326324 3.398000 1.514618 3.459852 5.485143 6.613078 4.954840 5.324167 0.000000 3.456141 7.320841 2.455100 5.746918 5.276750 3.511461 4.583463 3.934896 3.106955 1.514687 6.112431 6.954645 4.972407 6.118821 3.524677 0.000000 6.157815 3.467315 5.575175 2.465017 4.487302 4.471388 3.286889 5.009512 6.624798 5.968899 3.294060 1.514711 3.426288 5.587543 7.595954 7.264401 0.000000 2.670137 4.078758 5.070506 4.807887 2.451193 4.313033 5.051858 2.855763 5.584342 6.021906 3.676408 6.101786 6.543616 1.388166 4.944947 6.101820 6.870705 0.000000 4.079641 2.639742 6.029999 4.244824 2.451356 4.883255 5.065039 3.654297 6.891088 6.844821 2.869206 5.162349 6.532243 1.388156 6.702088 7.248236 5.615646 2.415985 0.000000 3.909512 4.975311 6.418169 6.066632 3.728914 5.699086 6.416436 4.227068 6.889890 7.303868 4.824932 7.279064 7.917639 2.404366 6.107619 7.234674 7.984622 1.394883 2.789854 0.000000 4.979673 3.884014 7.200203 5.630859 3.728945 6.141894 6.426789 4.802693 7.985727 7.995863 4.242175 6.511753 7.908226 2.404222 7.600481 8.224601 6.934213 2.789580 1.394918 2.415897 0.000000 4.910961 4.896746 7.366046 6.410844 4.225254 6.483770 7.004371 5.032182 7.985200 8.196390 5.051697 7.454518 8.517560 2.776217 7.345740 8.218606 8.011985 2.415866 2.416094 1.394770 1.394856 0.000000 4.001081 6.073679 2.103728 4.330116 4.628229 2.658295 3.181815 3.641963 1.097306 3.256050 4.972833 5.300955 3.289264 5.775151 2.146273 4.132429 6.351808 5.873196 7.022063 7.200994 8.165075 8.242618 0.000000 4.252423 7.302521 2.110705 5.467755 5.550083 3.340601 4.146044 4.285159 1.097005 2.519522 6.108124 6.506998 4.118573 6.626842 2.138111 2.996454 7.298384 6.587933 7.914536 7.867329 9.007377 8.986662 1.750688 0.000000 4.436469 7.126155 2.103453 5.079976 5.529695 3.176024 3.729238 4.322520 2.680186 1.096750 5.910837 5.979761 3.467679 6.732292 3.903809 2.151071 6.293965 7.023572 7.814681 8.330536 9.007534 9.235767 3.301584 2.338120 0.000000 3.596748 6.044298 2.107341 4.221099 4.466923 2.555539 3.114282 3.408459 3.398662 1.097668 4.869642 5.214062 3.346042 5.602555 4.372124 2.132845 5.297457 6.068913 6.524741 7.328853 7.710506 8.063574 4.041182 3.565373 1.754916 0.000000 6.013035 3.677513 4.978580 2.131812 4.469497 3.978269 2.657037 4.804902 5.610771 5.726405 3.311828 1.093063 2.454430 5.735335 6.625524 7.141139 2.166270 6.813867 6.114875 8.046185 7.463520 8.329360 5.025336 6.292986 5.885095 5.425626 0.000000 5.982073 2.335895 5.714080 2.100594 3.937487 4.458423 3.326707 4.757929 6.447824 6.569375 2.541950 1.096721 3.806747 4.901294 7.175875 7.827869 2.127938 6.113375 4.955067 7.173000 6.215420 7.216690 5.955065 7.301745 6.970901 6.185994 1.732454 0.000000 4.888122 5.711067 2.557312 3.419085 4.858301 2.640984 2.184362 4.130810 3.098056 2.839701 4.641346 3.898170 1.094352 6.286892 4.546424 4.334428 4.424711 6.924806 7.208472 8.315905 8.553537 9.042039 2.857747 3.312254 2.565329 2.918217 3.518862 4.891311 0.000000 5.487640 5.015131 3.742391 2.792154 4.798470 3.237804 2.174371 4.505451 4.607753 3.936506 4.158858 2.738208 1.092582 6.222369 5.926338 5.427136 2.862562 7.158616 6.843901 8.498665 8.235314 8.972947 4.341263 4.981946 3.874786 3.523635 2.443882 3.816413 1.743758 0.000000 5.494630 4.969312 3.659617 2.820659 4.764757 3.184507 2.162350 4.477655 4.003437 4.371857 4.138957 2.833340 1.094983 6.183206 5.258560 5.838110 3.727666 6.965723 6.959817 8.327428 8.322479 8.928415 3.346748 4.475158 4.264841 4.379665 2.117076 3.661021 1.744281 1.789396 0.000000 2.837366 6.999973 2.701826 5.833927 4.816595 3.561223 4.829593 3.528426 2.175476 3.349320 5.879312 7.190873 5.540770 5.397388 1.093977 2.954546 8.032267 4.892681 6.764489 5.959926 7.572276 7.226386 3.072415 2.553333 3.925544 4.245009 7.313321 7.790777 5.084933 6.415329 6.007625 0.000000 2.671143 5.840672 2.790420 4.894485 3.895901 3.061234 4.128211 2.908889 2.168966 4.024211 4.830610 6.207134 5.002570 4.497651 1.094460 4.204117 7.287766 4.066158 5.875989 5.221985 6.727675 6.452344 2.471271 3.058025 4.612620 4.767660 6.309467 6.629638 4.829608 5.992524 5.235495 1.772003 0.000000 4.111846 7.459475 3.395868 6.212079 5.564472 4.192748 5.201745 4.443187 2.150912 4.313943 6.400819 7.414904 5.667561 6.243534 1.095075 4.314032 8.476307 5.764140 7.625087 6.842264 8.469469 8.128308 2.502753 2.417758 4.563538 5.301609 7.317037 7.941975 5.187373 6.681497 5.823688 1.769613 1.762410 0.000000 2.740029 6.909768 2.710421 5.637920 4.746146 3.465162 4.654940 3.455864 3.486398 2.168712 5.752588 6.950197 5.349482 5.386115 3.557415 1.094394 7.265013 5.275533 6.491627 6.320155 7.365673 7.290710 4.514270 3.658450 3.071742 2.518728 7.286059 7.733998 4.899973 5.812626 6.230736 2.829018 4.016093 4.454912 0.000000 3.859542 7.944897 2.771861 6.365697 5.835415 4.011661 5.141335 4.439484 2.875896 2.171644 6.727124 7.592221 5.461509 6.635319 3.074966 1.094318 8.052898 6.442042 7.861454 7.548057 8.790587 8.652139 3.946969 2.536651 2.499411 3.058990 7.683482 8.434390 4.722711 6.050938 6.194925 2.436282 3.945089 3.649090 1.770898 0.000000 4.380966 8.078888 3.398044 6.469415 6.118685 4.386738 5.324057 4.842270 4.094961 2.152494 6.890500 7.587307 5.564851 6.943425 4.587905 1.094801 7.710613 6.981202 7.980236 8.060880 8.939999 8.976074 5.081607 3.823364 2.494406 2.430501 7.779108 8.514775 4.878381 5.849063 6.493066 3.978553 5.297069 5.313240 1.770326 1.765607 0.000000 6.044898 3.088457 5.911145 2.739078 4.252395 4.726898 3.735411 4.958661 7.063339 6.279319 3.112365 2.161809 4.209873 5.144444 7.889482 7.433714 1.095504 6.490832 4.954721 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2.182122 3.921742 3.444719 6.176711 6.507367 6.716775 5.410107 6.547145 5.791107 6.768993 7.111884 6.717295 4.663393 4.156109 5.779365 4.676532 6.137739 6.366234 6.681307 7.361970 7.872815 0.000000 4.273257 2.841651 5.988437 4.103719 2.692640 4.759279 4.838343 3.791294 7.214250 6.273562 2.945286 4.943630 6.153956 2.174160 7.432797 7.030854 4.909202 3.440772 1.094163 3.920253 2.181982 3.444224 7.502298 8.058212 7.065095 5.443265 5.965508 4.998963 6.612489 6.205082 6.937150 7.456782 6.797169 8.469820 6.511124 7.948333 7.465094 4.085946 5.183597 5.831728 4.338191 0.000000 4.673082 5.673112 7.397255 6.864366 4.655723 6.564007 7.284332 5.147418 8.045710 7.670816 5.626547 7.971146 8.774762 3.430051 7.295106 7.457333 8.764966 2.172592 3.921535 1.095387 3.440517 2.180211 8.660271 8.843103 8.774040 7.277404 8.716442 7.657222 9.130991 9.369311 9.152856 6.860991 6.594191 8.112909 6.417947 8.074023 7.981730 8.237289 9.237998 9.634544 2.509681 5.015622 0.000000 5.715633 4.751762 8.047147 6.448009 4.650734 6.914565 7.196959 5.669814 9.225264 8.157431 5.129816 7.247197 8.587221 3.431697 9.181952 8.574770 7.241004 3.923964 2.172937 3.440789 1.095427 2.180934 9.652504 10.040316 9.040812 7.298598 8.290643 7.080373 9.014940 8.700409 9.317025 8.999153 8.513808 10.209815 7.855292 9.523083 8.880251 6.315806 7.614509 8.053033 5.017153 2.510077 4.348514 0.000000 5.874207 5.890077 8.618204 7.536615 5.375566 7.622965 8.167882 6.186158 9.567626 8.739177 6.154040 8.495119 9.665205 3.915513 9.130419 8.757219 8.882629 3.443272 3.441972 2.180461 2.180478 1.095716 10.130603 10.370042 9.765921 8.063471 9.435817 8.187651 10.060441 10.023007 10.234587 8.762376 8.437359 10.067474 7.820536 9.579755 9.106218 8.097205 9.345268 9.714613 4.350849 4.350555 2.513435 2.514055 0.000000 0.3525970 0.2281540 0.1565904 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= 258 259 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14167 LenP2D= 44365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.417060637272 -974.546806393243 -0.129745755971 -974.701717056299 -0.154910663055 -973.748064019799 0.953653036499 -974.958495857397 -1.210431837598 -975.006031834436 -0.047535977039 -975.012175075825 -0.006143241389 -975.012875822908 -0.000700747083 -975.012940479747 -0.000064656839 -975.012953177941 -0.000012698194 -975.012953197778 -0.000000019837 -975.012953500863 -0.000000303085 -975.012953494191 0.000000006672 -975.012953897030 -0.000000402839 -975.012953951635 -0.000000054605 -975.012953953389 -0.000000001754 -975.012953953477 -0.000000000088 -975.012953953554 -0.000000000077 -975.012953953523 0.000000000031 -975.012953954 19 9.716319732583e+02 -6.063485916045e+03 2.221005250916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285960. IVT= 235696 IEndB= 235696 NGot= 2818572288 MDV= 2187803277 LenX= 2187803277 LenY= 2187732080 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55270640e+00 1.17371001e+00 -1.27325010e-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 8 8 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 1 1 1 1 -0.017328851 -0.039848483 0.011777699 -0.021186496 0.027086323 -0.005494835 0.041912092 0.001884205 0.004304185 0.002922394 -0.002107946 -0.005620168 -0.017005078 0.003381843 -0.000314067 -0.041428472 -0.014732629 -0.000831664 0.024948133 0.024444213 -0.003696837 0.039022056 0.027234574 0.000588914 -0.006841025 -0.000643306 -0.001292359 -0.006305799 0.001004486 0.003999310 0.023580168 -0.015927919 -0.003868520 -0.010036583 0.011332422 -0.006076798 0.001155358 -0.005078517 -0.000446010 0.018947008 0.012934128 -0.001277376 -0.002874008 -0.012193553 -0.012571999 0.002269095 -0.010406768 0.009844658 0.000010257 0.005393960 0.009064790 -0.004035685 -0.019209050 -0.018614909 -0.016381479 0.010149878 0.020454163 -0.004080090 -0.004885065 -0.001452922 -0.006448866 0.000636591 0.002074301 -0.014933984 -0.005386675 0.000737885 0.000864423 0.006381627 -0.007774801 0.006331597 -0.000204313 0.006036148 0.012269780 0.001320102 -0.000625527 -0.004029673 0.005793025 0.001318809 0.006198090 -0.004784010 -0.001165078 -0.006805678 -0.003279118 -0.001547308 -0.002752301 -0.008813799 0.001351448 0.000029145 0.008247772 0.002532571 0.000628562 0.006152284 -0.004932658 -0.001522464 -0.000865011 0.004602170 -0.005686853 0.001314255 0.000067088 0.003095737 -0.005150309 -0.008215206 -0.005761917 0.000891749 -0.001180649 0.002313809 -0.004822056 -0.004524181 0.005206197 -0.002546154 0.007592137 -0.005167699 -0.000135958 0.001999889 0.006140487 -0.002250586 0.003805657 0.001124977 0.006879453 -0.000222322 0.006411211 0.001310758 0.002749820 0.005816739 0.003439189 -0.003681850 -0.000100880 -0.005817286 -0.001695965 -0.003859532 0.004368620 0.001888723 -0.006623899 -0.002492947 0.000333643 0.041912092 0.011050263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.047940777498 -975.048043644433 -0.000102866935 -975.048041053608 0.000002590825 -975.048323523662 -0.000282470054 -975.048323600321 -0.000000076659 -975.048323866658 -0.000000266337 -975.048324314638 -0.000000447980 -975.048324373591 -0.000000058953 -975.048324377450 -0.000000003859 -975.048324377758 -0.000000000308 -975.048324377818 -0.000000000060 -975.048324377830 -0.000000000012 -975.048324378 12 9.701557932633e+02 -6.010543649662e+03 2.195464325812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285960. IVT= 235696 IEndB= 235696 NGot= 2818572288 MDV= 2187803277 LenX= 2187803277 LenY= 2187732080 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V -18.739757 -18.734446 -14.064008 -14.056350 -13.997261 -10.035177 -10.004369 -9.970826 -9.947958 -9.945251 -9.942427 -9.926007 -9.917670 -9.913555 -9.904831 -9.903803 -9.903293 -9.903000 -9.902587 -9.897931 -9.879308 -9.866739 -0.979956 -0.946687 -0.890891 -0.860195 -0.842806 -0.770063 -0.734591 -0.702565 -0.684639 -0.680099 -0.673450 -0.662558 -0.633965 -0.604875 -0.588477 -0.572390 -0.561337 -0.550291 -0.540691 -0.517972 -0.505785 -0.477760 -0.455595 -0.440766 -0.429786 -0.426610 -0.413679 -0.410381 -0.402311 -0.395427 -0.387822 -0.385587 -0.384997 -0.374436 -0.373068 -0.365706 -0.364695 -0.357974 -0.349150 -0.346488 -0.337953 -0.335363 -0.332448 -0.324024 -0.319788 -0.317824 -0.313730 -0.307392 -0.303741 -0.293783 -0.288258 -0.284150 -0.244093 -0.233389 -0.218607 -0.214165 -0.209510 -0.200915 -0.158811 -0.069258 -0.036790 -0.031073 -0.025701 0.053773 0.059260 0.073249 0.086465 0.087264 0.094225 0.096784 0.101414 0.104326 0.107249 0.115032 0.116918 0.122502 0.129783 0.135821 0.138677 0.143108 0.144150 0.145539 0.150164 0.155371 0.158454 0.162621 0.168608 0.168850 0.172746 0.176872 0.177887 0.184439 0.189499 0.195774 0.202014 0.206293 0.211579 0.215277 0.224311 0.226435 0.232525 0.237583 0.243356 0.247121 0.249050 0.259101 0.265202 0.272140 0.277070 0.280838 0.289189 0.295436 0.298565 0.303415 0.307685 0.309067 0.313546 0.320077 0.331868 0.340268 0.346425 0.352540 0.354082 0.359288 0.361523 0.364097 0.370829 0.378802 0.379460 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13250 0.85916 0.97112 0.86736 1.30972 1.03697 1.03461 0.41808 0.23177 0.37534 1.13251 0.85917 0.97103 0.86456 1.13908 1.17044 1.07460 0.30262 0.34748 0.39142 1.15907 0.83122 0.79620 0.76562 1.04327 1.09862 0.94822 0.17139 0.29032 0.11168 1.15919 0.83101 0.82183 0.73360 0.96353 0.99362 1.12777 0.04237 0.14538 0.38068 1.15924 0.83089 0.81966 0.78387 0.97109 0.97708 1.12888 0.15564 0.09690 0.42502 1.17425 0.81402 0.74034 0.41730 0.85074 0.88192 0.87498 -0.07006 -0.06471 0.25032 1.17442 0.81389 0.76282 0.33526 0.85025 0.89167 0.80233 -0.07787 -0.02292 0.18506 1.17453 0.81381 0.78755 0.26482 0.88628 0.84014 0.76258 0.10201 0.06531 0.17364 1.17435 0.81424 0.73275 0.63994 0.86648 0.92219 0.83277 0.15024 0.15203 0.09232 1.17437 0.81424 0.73509 0.62619 0.94636 0.86232 0.80429 0.19351 0.08541 0.12774 1.17441 0.81432 0.78616 0.17354 0.85726 0.84921 0.80536 0.09090 0.12501 0.16652 1.17432 0.81424 0.73558 0.64404 0.97848 0.74937 0.90597 0.15356 0.04230 0.14848 1.17416 0.81427 0.72148 0.72597 0.87630 0.93622 0.93091 0.16974 0.23120 0.23347 1.17437 0.81404 0.76236 0.32692 0.79002 0.89921 0.88074 -0.12080 -0.03010 0.00239 1.17426 0.81434 0.72691 0.68323 0.90713 0.90865 0.88858 0.18632 0.21174 0.16950 1.17425 0.81434 0.72666 0.68645 0.93913 0.85440 0.91528 0.24702 0.12013 0.20552 1.17424 0.81438 0.72622 0.68049 0.93798 0.88771 0.88584 0.24105 0.16029 0.16180 1.17439 0.81403 0.75739 0.52937 0.91390 0.85519 0.84245 0.07824 0.14513 0.22313 1.17439 0.81403 0.75640 0.53001 0.90515 0.87251 0.83446 0.06709 0.19980 0.18459 1.17441 0.81414 0.75518 0.52715 0.89626 0.86760 0.84282 0.01479 0.18784 0.14087 1.17441 0.81415 0.75528 0.52491 0.90227 0.85626 0.84808 0.06213 0.10284 0.17979 1.17442 0.81417 0.75597 0.53637 0.91941 0.84965 0.83194 0.14859 0.09652 0.11251 0.51948 0.26283 0.51657 0.27033 0.51574 0.28034 0.51501 0.25961 0.51794 0.25236 0.50819 0.22945 0.50368 0.21634 0.51008 0.24799 0.50593 0.25408 0.51098 0.24269 0.51047 0.27396 0.50965 0.28330 0.50548 0.21567 0.51324 0.29028 0.50940 0.28758 0.50754 0.22948 0.51112 0.27799 0.50859 0.26928 0.51406 0.23373 0.51424 0.24202 0.51584 0.25821 0.51587 0.25853 0.51593 0.25685 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 O O 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 H H H H -0.236633 -0.252898 -0.215621 -0.198985 -0.348265 0.130899 0.285074 0.129333 -0.377332 -0.369517 0.157316 -0.346332 -0.813727 0.500850 -0.670666 -0.683187 -0.669996 -0.333237 -0.338438 -0.221050 -0.220113 -0.239564 0.217689 0.213098 0.203919 0.225384 0.229695 0.262364 0.279978 0.241933 0.239989 0.246331 0.215570 0.207056 0.278852 0.196483 0.203022 0.262988 0.210889 0.222127 0.252213 0.243736 0.225946 0.225599 0.227228 0.00000 1.52608325e+00 8.35971593e-01 -2.13474789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8789 2.1248 -0.5426 4.4559 -118.1075 -128.7538 -128.7707 10.0646 -6.1084 4.6456 7.1032 -3.5431 -3.5600 10.0646 -6.1084 4.6456 -68.5833 43.1101 -23.5680 9.1040 -28.4137 7.4380 -15.0954 6.6221 -21.8527 -23.2262 -5141.2204 -3326.9368 -838.1062 202.9027 53.8685 178.6996 172.5915 194.7826 173.9986 -1443.5900 -1032.0799 -694.5482 104.7239 64.6187 10.3052 0 -975.0483244 5.908E-9 2.739E-5 5.2810401,-2.6342321,-2.646808,7.4827581,-4.5414632,3.4539028 C01[X(C17H23N3O2)] 1.5260833 0.8359716 -0.2134748 @ -0.000010153 -0.000042905 -0.000019814 0.000038562 -0.000020120 -0.000019886 0.000072767 0.000009719 0.000068776 -0.000025255 -0.000001611 0.000001235 -0.000066720 -0.000012772 -0.000057208 -0.000051371 -0.000003643 -0.000035130 0.000017358 0.000011234 0.000000268 0.000048637 0.000049103 0.000064382 0.000042822 -0.000027892 -0.000090432 -0.000019736 0.000006436 0.000039909 -0.000019171 0.000010907 0.000065453 0.000025548 -0.000033002 0.000000275 -0.000043858 0.000064907 0.000060072 0.000039788 0.000053871 0.000021206 0.000003289 0.000010231 0.000005877 0.000030962 0.000046614 -0.000070569 0.000018488 -0.000008648 0.000005213 -0.000007903 0.000000352 -0.000004612 -0.000016301 -0.000019279 -0.000027259 -0.000017845 0.000015749 0.000006920 -0.000002319 -0.000029635 -0.000039672 0.000014444 -0.000001695 -0.000014224 -0.000030004 -0.000024929 0.000052536 -0.000001734 0.000009512 0.000012703 -0.000027753 0.000004101 -0.000020731 0.000012986 -0.000032727 -0.000021318 0.000000393 0.000010877 0.000000135 0.000004755 0.000017081 0.000022465 0.000005592 -0.000031558 0.000009550 0.000008426 -0.000032718 -0.000022239 -0.000000394 0.000000827 0.000001788 0.000011825 0.000003961 -0.000014467 0.000018397 -0.000003036 0.000005463 -0.000009110 -0.000001445 0.000013700 -0.000005880 0.000012500 0.000010321 -0.000033886 0.000000597 0.000016419 -0.000016327 -0.000020291 0.000010122 0.000001560 0.000003762 0.000012311 -0.000019838 0.000000542 0.000005727 -0.000007570 -0.000007764 0.000012862 -0.000005019 0.000004395 -0.000004516 -0.000003892 -0.000005235 -0.000015087 0.000010029 0.000005934 -0.000022956 0.000003627 -0.000000708 -0.000007887 0.000011784 0.000008402 -0.000017684 278.20079999999984 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000118564 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3583.inp" -scrdir="/scratch/" chk=000118564-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 000118564 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000204 0.000057 0.068821 0.025810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.197694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.8752567725 266 620 266 81 81 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 45 45 45 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705038 0.000000 2.891282 5.578840 0.000000 4.117471 2.338919 3.735982 0.000000 2.350890 2.357642 3.776123 2.394702 0.000000 2.426996 4.161649 1.418383 2.437023 2.471116 0.000000 3.662834 3.630069 2.448696 1.406855 2.794898 1.396768 0.000000 1.265740 3.692308 2.497559 2.853536 1.445834 1.475699 2.485792 0.000000 3.874878 6.387752 1.480198 4.450624 4.760381 2.497551 3.187029 3.556189 0.000000 3.012311 6.494818 1.486087 4.864791 4.467648 2.520455 3.651598 3.102546 2.545118 0.000000 3.665271 1.264604 4.315194 1.415248 1.416367 2.897540 2.480942 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5.734186 5.305746 6.857225 6.501156 7.194245 5.672461 7.177940 7.457707 6.755507 1.787175 0.000000 4.920127 5.674605 2.433555 3.376258 4.759967 2.591075 2.120625 4.040477 2.821641 3.374441 4.569169 3.979655 1.102193 6.188832 4.182620 4.775449 4.532364 7.027695 6.941247 8.395932 8.324835 8.973207 2.336723 3.281903 3.248861 3.696139 3.604667 4.962203 0.000000 5.707890 4.891083 3.857185 2.714123 4.760194 3.359632 2.174792 4.577754 4.347654 4.858816 4.065513 2.683194 1.103147 6.171180 5.459185 6.310592 2.939009 7.202586 6.713287 8.531485 8.123584 8.939490 3.715852 4.991510 4.853546 4.886044 2.286627 3.757374 1.797083 0.000000 5.526913 5.263361 3.399879 2.989165 4.881874 3.150730 2.189968 4.481976 3.284975 4.715729 4.336612 3.144902 1.107775 6.330783 4.194397 5.931862 4.086285 7.072049 7.193062 8.471395 8.571987 9.141130 2.385593 4.013875 4.808785 5.087072 2.401503 3.954201 1.784304 1.786065 0.000000 3.435629 6.866951 2.834953 5.513055 4.939208 3.501952 4.566421 3.718208 2.201348 3.370554 5.738247 6.748387 5.162917 5.736583 1.102613 2.921086 7.941450 5.518054 7.038129 6.686916 7.986243 7.836843 3.100421 2.548928 4.104086 4.150260 6.647067 7.125334 4.896902 6.246877 5.152580 0.000000 3.525329 5.603523 2.829858 4.238133 4.112173 2.881774 3.523491 3.245152 2.195396 3.991971 4.562284 5.310067 4.187600 5.090187 1.105310 4.161695 6.654256 5.007051 6.436055 6.312595 7.494303 7.445163 2.539447 3.106648 4.738101 4.597736 5.162381 5.565731 4.289050 5.245924 3.991958 1.784063 0.000000 4.874175 7.316201 3.491671 5.705671 5.811444 4.137997 4.752955 4.769989 2.196072 4.419156 6.240553 6.645809 4.946941 6.810930 1.106967 4.333560 7.957188 6.680338 8.141239 7.931133 9.193110 9.104169 2.489463 2.532342 4.874161 5.319417 6.270582 7.001951 4.769320 6.039593 4.561899 1.796671 1.789410 0.000000 2.405714 6.969573 2.858321 5.865026 4.653740 3.530438 4.917086 3.285214 3.426409 2.179601 5.816223 7.309912 5.722507 5.169398 3.425744 1.101158 8.125228 5.135795 6.153565 6.100715 6.980932 6.959719 4.506660 3.498216 3.090879 2.500239 7.495324 7.831052 5.248366 6.621538 6.201625 2.653119 3.866806 4.333194 0.000000 3.923653 8.055371 2.882964 6.517013 5.891243 4.095999 5.311461 4.448127 2.851501 2.209306 6.823167 7.824952 5.669255 6.674278 3.133151 1.105939 8.678083 6.714142 7.705386 7.780424 8.651628 8.687390 3.907585 2.362820 2.556115 3.105135 7.764058 8.461416 4.965060 6.623645 5.985810 2.526813 4.005507 3.725619 1.801559 0.000000 3.852105 8.183019 3.502034 6.862457 5.929830 4.480702 5.749769 4.557509 4.119447 2.179858 6.993084 8.238702 6.242517 6.519726 4.602179 1.106731 8.843220 6.689880 7.292989 7.598640 8.137879 8.278153 5.134991 3.763441 2.482476 2.497608 8.360693 8.927002 5.503109 7.030548 6.826979 3.965650 5.266208 5.373781 1.796701 1.782910 0.000000 6.290053 2.733222 6.175909 2.797575 4.211814 4.934571 3.882702 5.120957 7.069062 7.016415 2.993567 2.180124 4.376827 5.000409 7.688759 8.318453 1.102441 6.274322 4.861723 7.239100 6.057318 7.149934 6.736825 7.963752 7.416037 6.520622 3.104133 2.489013 5.229021 3.803741 4.957465 8.259383 7.033500 8.477540 8.203552 8.964189 8.967418 0.000000 6.385567 3.985221 5.478376 2.820927 4.746338 4.519497 3.312443 5.188548 6.292634 6.307506 3.695713 2.207158 3.213133 5.866913 7.206151 7.758265 1.104790 7.129160 5.951402 8.265139 7.275525 8.332746 5.826274 7.048286 6.465206 5.948911 2.583586 3.104456 3.957634 2.348462 3.866535 7.874562 6.755666 7.923485 7.876980 8.307868 8.383085 1.794047 0.000000 7.466115 3.993508 6.767664 3.472940 5.495637 5.685155 4.376751 6.219841 7.384942 7.783405 4.169135 2.179888 4.331059 6.472099 8.074993 9.160490 1.105193 7.640151 6.531290 8.701405 7.746198 8.751732 6.796713 8.246219 8.031437 7.485860 2.527840 2.514326 5.279862 3.552774 4.615905 8.829287 7.450554 8.687241 9.168273 9.647899 9.882447 1.787261 1.789701 0.000000 2.725870 4.207570 5.081580 4.732833 2.703033 4.234283 4.968171 2.954218 5.630481 5.623409 3.746292 5.956641 6.413346 2.173596 4.921301 5.612065 6.963057 1.093292 3.440467 2.182122 3.921742 3.444719 6.176711 6.507367 6.716775 5.410107 6.547145 5.791107 6.768993 7.111883 6.717295 4.663393 4.156110 5.779366 4.676532 6.137738 6.366233 6.681307 7.361970 7.872815 0.000000 4.273257 2.841650 5.988437 4.103718 2.692641 4.759279 4.838343 3.791294 7.214249 6.273562 2.945286 4.943630 6.153955 2.174159 7.432797 7.030854 4.909201 3.440772 1.094163 3.920253 2.181982 3.444224 7.502298 8.058212 7.065096 5.443265 5.965508 4.998963 6.612489 6.205081 6.937150 7.456782 6.797169 8.469820 6.511125 7.948333 7.465094 4.085946 5.183596 5.831727 4.338191 0.000000 4.673083 5.673112 7.397255 6.864366 4.655723 6.564007 7.284332 5.147418 8.045709 7.670817 5.626547 7.971146 8.774762 3.430051 7.295107 7.457333 8.764966 2.172592 3.921536 1.095386 3.440517 2.180211 8.660271 8.843103 8.774040 7.277405 8.716442 7.657221 9.130991 9.369311 9.152856 6.860991 6.594191 8.112909 6.417947 8.074022 7.981730 8.237289 9.237998 9.634543 2.509681 5.015621 0.000000 5.715634 4.751762 8.047148 6.448009 4.650734 6.914565 7.196959 5.669815 9.225263 8.157432 5.129817 7.247197 8.587221 3.431697 9.181953 8.574770 7.241004 3.923964 2.172937 3.440790 1.095427 2.180934 9.652505 10.040316 9.040812 7.298598 8.290644 7.080372 9.014940 8.700408 9.317025 8.999153 8.513809 10.209815 7.855293 9.523084 8.880251 6.315807 7.614509 8.053032 5.017153 2.510077 4.348515 0.000000 5.874208 5.890077 8.618204 7.536614 5.375567 7.622965 8.167882 6.186158 9.567625 8.739177 6.154040 8.495119 9.665205 3.915513 9.130419 8.757219 8.882629 3.443271 3.441972 2.180462 2.180478 1.095716 10.130604 10.370042 9.765922 8.063471 9.435817 8.187651 10.060441 10.023007 10.234587 8.762376 8.437359 10.067474 7.820536 9.579755 9.106218 8.097206 9.345268 9.714612 4.350849 4.350555 2.513434 2.514055 0.000000 C17H23N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,17,13,9,10,12,22,20,21,18,19,7,14,6,8,11,3,4,5,1,2/E:(1,2)(5,6)(9,10)(11,12)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:45O1O1NNNC3C3C3CCC3CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s3;s2s4s5;s4;s7;s5;s9;s10;s12;s14;s14;s18;s19;s20s21;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525970 0.2281540 0.1565904 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= 15931 NPrTT= 80731 LenC2= 14167 LenP2D= 44365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.489995596037 -973.962084509253 0.527911086784 -974.748450092592 -0.786365583339 -975.032823235272 -0.284373142681 -975.037614028163 -0.004790792891 -975.047091605070 -0.009477576907 -975.048110066791 -0.001018461721 -975.048220390365 -0.000110323574 -975.048256053873 -0.000035663509 -975.048258255515 -0.000002201642 -975.048280319460 -0.000022063944 -975.048280270670 0.000000048789 -975.048280863414 -0.000000592744 -975.048281099748 -0.000000236334 -975.048281156155 -0.000000056408 -975.048281160748 -0.000000004592 -975.048281160994 -0.000000000246 -975.048281161083 -0.000000000089 -975.048281161089 -0.000000000006 -975.048281161 19 9.701559747922e+02 -6.010544262239e+03 2.195464749513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063459. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.70D+02 1.37D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.30D+02 2.69D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.97D-01 7.46D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.96D-04 9.64D-04. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.72D-08 1.64D-05. 10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.94D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.14D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.231 -4.837 239.507 -3.922 -8.052 152.165 437.123 0.015 478.713 -7.638 -15.780 269.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5121.300S 2017-08-28T16:00:03.000+02:00 -18.73975 -18.73443 -14.06400 -14.05635 -13.99723 -10.03518 -10.00436 -9.97082 -9.94795 -9.94526 -9.94242 -9.92599 -9.91768 -9.91355 -9.90484 -9.90381 -9.90330 -9.90300 -9.90259 -9.89793 -9.87930 -9.86675 -0.97995 -0.94668 -0.89088 -0.86019 -0.84280 -0.77007 -0.73459 -0.70256 -0.68463 -0.68010 -0.67345 -0.66256 -0.63396 -0.60487 -0.58847 -0.57239 -0.56134 -0.55029 -0.54069 -0.51797 -0.50579 -0.47776 -0.45560 -0.44076 -0.42978 -0.42661 -0.41367 -0.41038 -0.40231 -0.39542 -0.38782 -0.38559 -0.38499 -0.37443 -0.37307 -0.36570 -0.36469 -0.35797 -0.34915 -0.34648 -0.33795 -0.33536 -0.33245 -0.32403 -0.31979 -0.31782 -0.31373 -0.30739 -0.30374 -0.29378 -0.28827 -0.28414 -0.24409 -0.23338 -0.21861 -0.21416 -0.20950 -0.20090 -0.15880 -0.06926 -0.03679 -0.03107 -0.02569 0.05378 0.05926 0.07325 0.08645 0.08729 0.09423 0.09678 0.10141 0.10433 0.10726 0.11504 0.11693 0.12252 0.12979 0.13582 0.13867 0.14311 0.14416 0.14554 0.15016 0.15539 0.15845 0.16262 0.16861 0.16885 0.17275 0.17686 0.17790 0.18443 0.18950 0.19579 0.20202 0.20629 0.21159 0.21529 0.22432 0.22641 0.23252 0.23757 0.24339 0.24710 0.24908 0.25910 0.26523 0.27214 0.27707 0.28084 0.28918 0.29543 0.29856 0.30342 0.30766 0.30909 0.31349 0.32005 0.33179 0.34026 0.34641 0.35254 0.35404 0.35929 0.36151 0.36407 0.37083 0.37878 0.37944 0.39082 0.39490 0.40237 0.40845 0.41198 0.41541 0.42251 0.42903 0.43234 0.44301 0.44723 0.45553 0.45969 0.47125 0.47358 0.48967 0.49358 0.49658 0.51194 0.51783 0.52987 0.54714 0.55282 0.56187 0.56648 0.58389 0.59350 0.60653 0.62440 0.63198 0.64753 0.65466 0.66548 0.69194 0.71059 0.71942 0.73933 0.76867 0.77751 0.78982 0.80820 0.82272 0.83801 0.84182 0.86874 0.87726 0.89539 0.90679 0.90839 0.91392 0.91928 0.93753 0.94826 0.96175 0.96888 0.97832 0.99658 1.00389 1.01106 1.03185 1.04944 1.05535 1.05821 1.07076 1.08221 1.09117 1.09399 1.09942 1.11535 1.12072 1.13100 1.14200 1.14696 1.15783 1.16217 1.17748 1.19704 1.20516 1.23595 1.24241 1.26500 1.27737 1.28776 1.35000 1.36534 1.38675 1.40818 1.48288 1.50859 1.52225 1.62549 1.73329 1.78957 22.30531 22.39208 22.41909 22.51587 22.53777 22.54788 22.54920 22.56764 22.59594 22.62186 22.62890 22.63907 22.64544 22.66151 22.67875 22.73641 22.77677 31.49824 31.54165 31.60393 41.57302 41.59874 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 O O 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 H H H H -0.236777 -0.252878 -0.215701 -0.198973 -0.348165 0.131131 0.285010 0.129702 -0.377167 -0.369884 0.157030 -0.346126 -0.813728 0.500521 -0.670740 -0.683118 -0.670085 -0.332915 -0.338423 -0.221031 -0.220026 -0.239605 0.217659 0.213060 0.204002 0.225433 0.229654 0.262300 0.279980 0.241941 0.239978 0.246328 0.215567 0.207069 0.278834 0.196488 0.203040 0.263017 0.210883 0.222136 0.252097 0.243717 0.225932 0.225576 0.227255 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 O O N N N C C C C C C C C C C C C C C C C C -0.236777 -0.252878 -0.215701 -0.198973 -0.348165 0.131131 0.285010 0.129702 0.053552 0.059552 0.157030 0.145828 -0.051829 0.500521 -0.001775 -0.004756 0.025951 -0.080818 -0.094705 0.004901 0.005550 -0.012350 0.00000 -1.46229722e+00 9.65841812e-01 -4.00738905e-02 2.60231242e+02 -4.83692422e+00 2.39506858e+02 -3.92153858e+00 -8.05196341e+00 1.52164652e+02 -8.5321 -7.6201 -0.0007 -0.0007 -0.0003 5.4685 27.6424 34.4454 45.6368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5907 34.4179 45.5422 61.8973 65.4601 79.3985 86.6152 103.3054 120.6071 132.3584 157.2045 182.8336 192.8969 206.6558 210.8984 238.8127 254.8048 257.9455 280.2259 281.8539 297.8782 323.9397 356.1588 382.6980 392.4364 404.9515 408.1167 423.2328 430.3754 463.2971 494.4090 508.9859 529.0613 578.0327 586.5150 614.7374 636.4436 689.5292 696.6795 713.4940 738.1520 753.0155 769.3567 772.0522 786.0808 790.5821 824.2334 837.1736 906.8833 915.8211 924.4447 966.6440 970.6705 987.7127 990.2420 991.8195 1021.2465 1026.5660 1042.0601 1057.5556 1065.5420 1078.6282 1082.6075 1089.7439 1098.9435 1114.2919 1127.0511 1148.6633 1171.5502 1174.3869 1183.9416 1205.4773 1217.0150 1265.1331 1288.7840 1302.3633 1309.3871 1315.9822 1344.9875 1351.8695 1355.6231 1373.0599 1379.8197 1382.1501 1385.8872 1389.1667 1396.9362 1422.4448 1438.6677 1445.3729 1461.2853 1462.1104 1464.4658 1465.4950 1472.2299 1479.2039 1481.8775 1484.5684 1486.7940 1492.8267 1495.5760 1565.2961 1591.4536 1603.5081 1607.5637 1622.7416 2928.2283 2956.3567 2974.9476 2979.8392 2981.0021 2990.4259 3029.2462 3039.6286 3050.7209 3060.4160 3070.7038 3071.7461 3082.0889 3093.6425 3100.1019 3102.2119 3113.9864 3114.1494 3128.2890 3140.8776 3154.9433 3167.3499 3176.7064 3.7129 3.7172 4.0145 4.8062 4.0772 4.3720 2.7709 3.1909 3.3000 2.3231 6.0772 2.4507 2.9341 1.1112 1.1906 1.9029 2.0391 1.9287 2.1899 2.4050 2.2070 2.9597 3.4835 3.8196 2.5010 3.9359 3.7010 4.3101 6.0681 3.9365 4.2260 3.6625 3.2692 5.0692 6.1739 6.3159 5.8691 2.7476 1.9127 8.9924 2.9640 2.4602 1.7667 1.4050 2.0466 1.2949 2.8196 1.2677 1.6476 1.9426 2.1253 1.4062 2.7963 2.4875 1.3790 5.9057 2.7969 2.0899 1.5241 2.2125 2.3339 1.7244 1.8016 2.0394 1.6636 2.2583 5.7356 3.6623 1.0557 2.4055 1.1481 2.7575 3.0208 2.2164 1.2835 1.4921 2.9088 1.3211 1.2104 1.3930 1.2689 1.2192 1.2577 1.3055 9.8443 1.3196 1.7589 3.3367 2.2192 1.0858 1.0604 1.0731 1.0595 1.0697 1.1158 1.1317 1.9446 1.1202 1.0645 1.0608 1.0695 7.9387 7.1927 7.0961 6.7245 9.2652 1.0707 1.0649 1.0411 1.0369 1.0367 1.0360 1.0959 1.0613 1.0930 1.0914 1.0977 1.0972 1.0986 1.1009 1.1000 1.0993 1.1031 1.1002 1.0850 1.0893 1.0942 1.0974 1.0991 0.0017 0.0026 0.0049 0.0108 0.0103 0.0162 0.0122 0.0201 0.0283 0.0240 0.0885 0.0483 0.0643 0.0280 0.0312 0.0639 0.0780 0.0756 0.1013 0.1126 0.1154 0.1830 0.2603 0.3296 0.2269 0.3803 0.3632 0.4549 0.6622 0.4978 0.6086 0.5590 0.5391 0.9979 1.2513 1.4063 1.4007 0.7697 0.5470 2.6972 0.9515 0.8219 0.6161 0.4934 0.7451 0.4768 1.1286 0.5235 0.7984 0.9599 1.0701 0.7742 1.5523 1.4298 0.7967 3.4228 1.7187 1.2976 0.9751 1.4579 1.5612 1.1820 1.2441 1.4269 1.1837 1.6521 4.2925 2.8470 0.8537 1.9547 0.9482 2.3610 2.6361 2.0902 1.2560 1.4912 2.9383 1.3480 1.2900 1.5000 1.3739 1.3543 1.4108 1.4694 11.1402 1.5004 2.0223 3.9778 2.7062 1.3365 1.3341 1.3516 1.3388 1.3535 1.4249 1.4590 2.5159 1.4547 1.3864 1.3929 1.4094 11.4602 10.7333 10.7501 10.2388 14.3749 5.4090 5.4838 5.4287 5.4245 5.4278 5.4588 5.9250 5.7773 5.9935 6.0230 6.0984 6.0994 6.1489 6.2076 6.2288 6.2331 6.3021 6.2863 6.2559 6.3316 6.4172 6.4862 6.5349 1.2107 0.2668 2.1230 1.2104 1.0503 1.0757 0.2782 1.0975 1.6327 2.0238 2.5420 0.6888 0.2568 0.0364 0.8441 3.4940 3.9766 0.4290 1.5073 0.6100 1.4883 0.8696 6.2351 4.8739 3.7339 4.0711 7.0627 7.4839 7.4472 2.0635 0.0688 16.2840 12.9489 1.7719 0.8612 0.8686 27.9623 4.0544 48.7148 5.7135 7.7270 17.3743 35.3702 13.1607 1.1524 32.6387 3.7425 0.5004 2.2229 2.1515 3.2935 0.3642 9.1024 3.3859 0.2440 1.6554 11.1026 10.8977 1.9122 1.9795 1.6412 14.9061 21.7554 14.1275 15.9320 82.0292 21.4922 11.9525 0.0421 7.8722 3.1681 33.4180 48.7331 115.0842 8.1313 35.8850 152.7024 2.4777 8.1362 44.3958 11.3404 54.7585 46.6133 35.6737 1.9741 13.2589 83.9683 98.6956 17.0156 31.9707 19.5643 12.7572 10.7477 1.4417 19.4390 1.3546 36.6184 16.4507 1.4780 21.5775 16.3749 386.9023 232.3546 44.9588 42.8469 146.4935 84.7868 61.4161 31.5720 31.7728 52.6422 25.7011 21.0795 21.6060 12.8479 13.9459 25.2552 97.8084 32.6213 15.7715 26.1628 5.3478 18.1059 14.5403 0.0037 11.7531 39.1367 17.1720 3.2899 8 8 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 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