Gaussian 09 GINC-KIMIK2075 CBGUSER 000201026 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,12,13,8,6,7,10,11,4,5,3,9,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:40O1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s1s2s3;s3;s3;s10;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27441.inp" -scrdir="/scratch/" chk=000201026.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201026 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 4 5 9 9 10 11 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 40 1.2225 1.4924 1.4862 1.4119 1.5329 1.5403 1.5391 1.1209 1.5379 1.1109 1.1164 1.5389 1.1152 1.1138 1.5344 1.1055 1.1082 1.5351 1.1072 1.1053 1.1062 1.1071 1.5338 1.1099 1.1078 1.5343 1.111 1.1073 1.5267 1.1073 1.1091 1.5267 1.1068 1.1095 1.0958 1.0966 1.0959 1.0955 1.0957 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 9 9 9 10 10 11 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 2 3 3 3 12 12 27 3 3 3 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 35 35 36 13 13 13 38 38 39 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 9 9 10 11 16 11 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 3 3 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 113.0603 117.6383 122.5715 107.6092 108.5432 110.8497 112.2394 108.7962 108.8144 111.5874 107.7732 108.8626 110.8093 110.3289 107.3413 111.658 109.868 107.6356 110.59 110.1992 106.727 111.3802 109.6395 109.4662 110.3184 109.9577 105.9302 110.8087 109.8793 109.8212 109.7813 110.2739 106.1715 111.0958 109.9218 109.8526 109.9175 109.8617 106.0677 119.1302 122.2961 118.3721 112.1985 109.4552 109.7651 110.2759 109.661 105.2523 112.0305 109.3953 109.4954 109.9436 110.0456 105.7338 111.5214 110.0668 109.7933 109.7822 109.6982 105.8201 111.4774 110.1682 109.7405 109.7677 109.615 105.9194 111.2066 111.5772 111.7465 107.357 107.4553 107.2605 111.7831 111.1686 111.4383 107.5324 107.3924 107.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 5 5 10 10 11 11 16 16 9 9 9 11 11 11 16 16 16 9 9 9 10 10 10 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 17 18 6 17 18 7 19 20 7 19 20 1 3 1 3 1 2 1 2 1 2 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 54.8539 -67.0191 176.8592 -97.2002 140.9268 24.8051 -55.6271 -178.709 65.4421 94.8582 -28.2237 -144.0725 -13.0825 171.9569 -162.3078 22.7316 63.6729 -121.5351 -58.015 116.7769 -177.4709 -2.6789 168.978 -68.264 46.7853 -71.6649 51.0931 166.1424 48.8139 171.5719 -73.3788 -72.6447 49.534 164.9767 168.5464 -69.275 46.1677 48.0781 170.2567 -74.3006 -53.4633 -175.8507 68.3499 66.64 -55.7475 -171.5469 -174.6194 62.9931 -52.8063 54.7384 -66.7553 176.8123 177.4087 55.915 -60.5174 -64.8282 173.6782 57.2457 53.5727 175.4565 -68.1937 175.5681 -62.5481 53.8016 -67.9549 53.9289 170.2786 -53.9765 -175.8628 67.7847 67.5748 -54.3115 -170.6641 -175.7854 62.3283 -54.0242 179.2738 -58.6279 57.4711 56.9808 179.0791 -64.8219 -58.4743 63.624 179.723 179.618 -58.2617 57.9859 57.7527 179.873 -63.8794 -58.3172 63.8032 -179.9493 -179.6944 -59.8562 60.2279 58.0434 177.8816 -62.0343 -57.8367 62.0015 -177.9144 60.071 -179.7542 -60.1109 -62.2801 57.8947 177.538 -178.2241 -58.0494 61.5939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9151 LenP2D= 29637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.94D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00203 0.00304 0.00316 0.00340 0.00408 0.00412 0.00488 0.00537 0.00656 0.01150 0.01881 0.02231 0.02648 0.03364 0.03525 0.03561 0.03573 0.03769 0.03972 0.04205 0.04248 0.04395 0.04694 0.04746 0.04785 0.04865 0.04882 0.04952 0.05090 0.05491 0.05495 0.05555 0.05565 0.05608 0.05787 0.05803 0.06096 0.06839 0.07948 0.07989 0.08065 0.08162 0.08250 0.08287 0.08402 0.08692 0.09165 0.09209 0.09475 0.11933 0.12133 0.12185 0.12303 0.12430 0.12525 0.15785 0.15955 0.15988 0.16004 0.16016 0.16033 0.16079 0.16283 0.16615 0.17890 0.20437 0.22028 0.22514 0.22714 0.23036 0.23646 0.27054 0.27378 0.27672 0.28039 0.28195 0.28814 0.29117 0.29152 0.29712 0.29742 0.29755 0.31435 0.31695 0.32029 0.32161 0.32284 0.32365 0.32496 0.32590 0.32633 0.32667 0.32763 0.32793 0.32889 0.32899 0.32910 0.32945 0.32992 0.33059 0.33094 0.33125 0.33158 0.34047 0.34079 0.34152 0.34162 0.34184 0.34605 0.34784 0.40848 0.53852 0.79950 RFO step: Lambda=-2.64383610D-08. 1 2 3 0.00170573 0.00000164 0.00000000 0.00000126 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.40958 2.80262 2.79317 2.63880 2.92287 2.95424 2.92600 2.09685 2.91832 2.10009 2.08163 2.92860 2.07810 2.10152 2.92343 2.09155 2.09288 2.92341 2.09444 2.09240 2.09044 2.09825 2.92218 2.09488 2.09694 2.92124 2.09076 2.09381 2.91867 2.09755 2.09195 2.91717 2.09851 2.09154 2.08900 2.09039 2.09129 2.09189 2.08946 2.09007 1.99263 2.07860 2.21180 1.89843 1.91727 1.91770 1.95835 1.88982 1.88194 1.93907 1.89612 1.86874 1.91297 1.95166 1.89364 1.93969 1.92388 1.89931 1.92208 1.90122 1.87625 1.93442 1.90557 1.90186 1.93009 1.91699 1.87369 1.93848 1.90210 1.90355 1.91113 1.93233 1.87491 1.92725 1.93153 1.90656 1.92557 1.90695 1.86473 2.10551 2.10739 2.06985 1.99509 1.89040 1.91431 1.91510 1.89078 1.85297 1.98634 1.88896 1.90230 1.90315 1.90119 1.87905 1.95950 1.90670 1.92029 1.91220 1.90611 1.85618 1.96115 1.91155 1.90117 1.91104 1.90890 1.86766 1.94532 1.93542 1.93944 1.88149 1.88193 1.87747 1.94030 1.94608 1.93171 1.88196 1.87958 1.88157 0.97930 -1.12635 3.11496 -2.14450 2.03303 -0.00884 -0.96987 -3.10594 1.12369 2.15232 0.01625 -2.03730 0.01911 3.12904 -3.10223 0.00771 1.66553 -1.44437 -0.48415 2.68914 -2.55176 0.62153 2.92788 -1.21450 0.80066 -1.23046 0.91035 2.92550 0.84449 2.98530 -1.28273 -1.20631 0.91225 2.95114 2.96283 -1.20179 0.83710 0.88325 3.00181 -1.24248 -0.95493 -3.08515 1.15653 1.14075 -0.98947 -3.03097 -3.04178 1.11118 -0.93032 0.94064 -1.16626 3.07496 3.07775 0.97085 -1.07111 -1.15179 3.02450 0.98253 0.95008 3.08734 -1.14749 3.06591 -1.08002 0.96833 -1.15241 0.98485 3.03320 -0.94270 -3.08344 1.15464 1.15886 -0.98188 -3.02699 -3.06023 1.08221 -0.96290 -3.12332 -0.99840 1.03315 1.03253 -3.12573 -1.09418 -0.98325 1.14167 -3.10997 -3.11350 -0.98555 1.05168 1.05903 -3.09620 -1.05897 -0.98716 1.14080 -3.10516 3.13660 -1.05029 1.03702 1.01482 3.11111 -1.08476 -1.01180 1.08449 -3.11138 1.04332 -3.13915 -1.04476 -1.08492 1.01580 3.11018 -3.12630 -1.02558 1.06881 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00003 0.00014 0.00004 -0.00007 0.00016 -0.00013 -0.00002 0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00004 -0.00002 -0.00007 0.00006 -0.00005 0.00004 0.00003 -0.00002 0.00007 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00008 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00013 0.00013 -0.00023 0.00000 0.00015 0.00002 0.00008 -0.00001 -0.00002 -0.00008 0.00000 0.00006 0.00005 -0.00001 0.00008 -0.00004 -0.00009 0.00001 0.00006 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00016 0.00020 0.00020 -0.00009 -0.00005 -0.00005 -0.00040 -0.00045 -0.00043 -0.00012 -0.00017 -0.00016 -0.00034 -0.00052 -0.00062 -0.00080 -0.00147 -0.00130 -0.00129 -0.00112 -0.00138 -0.00121 -0.00133 -0.00147 -0.00140 -0.00148 -0.00161 -0.00154 -0.00154 -0.00168 -0.00160 -0.00067 -0.00067 -0.00072 -0.00059 -0.00058 -0.00064 -0.00050 -0.00049 -0.00055 0.00010 0.00006 0.00010 0.00006 0.00003 0.00007 0.00005 0.00002 0.00006 0.00030 0.00032 0.00028 0.00036 0.00038 0.00035 0.00038 0.00040 0.00036 -0.00015 -0.00015 -0.00016 -0.00013 -0.00013 -0.00014 -0.00016 -0.00016 -0.00017 -0.00001 0.00003 0.00003 -0.00008 -0.00004 -0.00004 0.00000 0.00004 0.00005 -0.00123 -0.00118 -0.00129 -0.00108 -0.00104 -0.00114 -0.00112 -0.00108 -0.00119 -0.00021 -0.00019 -0.00027 -0.00013 -0.00011 -0.00019 -0.00019 -0.00017 -0.00025 -0.00010 -0.00009 -0.00009 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00005 0.00008 2.40960 2.80263 2.79318 2.63879 2.92280 2.95421 2.92603 2.09679 2.91836 2.10009 2.08162 2.92858 2.07810 2.10153 2.92343 2.09156 2.09288 2.92340 2.09444 2.09238 2.09045 2.09824 2.92219 2.09487 2.09693 2.92121 2.09077 2.09383 2.91862 2.09756 2.09198 2.91717 2.09852 2.09157 2.08901 2.09039 2.09130 2.09189 2.08946 2.09007 1.99253 2.07856 2.21194 1.89847 1.91721 1.91787 1.95822 1.88979 1.88196 1.93901 1.89613 1.86879 1.91296 1.95170 1.89362 1.93963 1.92394 1.89926 1.92212 1.90125 1.87623 1.93449 1.90554 1.90184 1.93009 1.91697 1.87368 1.93840 1.90207 1.90357 1.91117 1.93235 1.87494 1.92727 1.93148 1.90659 1.92559 1.90694 1.86473 2.10551 2.10726 2.06997 1.99486 1.89041 1.91447 1.91512 1.89086 1.85296 1.98632 1.88887 1.90230 1.90321 1.90124 1.87905 1.95958 1.90666 1.92020 1.91221 1.90616 1.85615 1.96119 1.91155 1.90119 1.91103 1.90892 1.86758 1.94531 1.93544 1.93946 1.88150 1.88192 1.87745 1.94028 1.94608 1.93172 1.88197 1.87957 1.88159 0.97946 -1.12615 3.11516 -2.14459 2.03299 -0.00888 -0.97027 -3.10639 1.12326 2.15220 0.01608 -2.03746 0.01877 3.12853 -3.10285 0.00691 1.66406 -1.44567 -0.48544 2.68802 -2.55314 0.62032 2.92655 -1.21596 0.79926 -1.23194 0.90874 2.92397 0.84295 2.98363 -1.28433 -1.20698 0.91158 2.95042 2.96224 -1.20238 0.83646 0.88275 3.00132 -1.24303 -0.95483 -3.08509 1.15664 1.14081 -0.98944 -3.03091 -3.04173 1.11120 -0.93026 0.94093 -1.16594 3.07524 3.07811 0.97124 -1.07077 -1.15141 3.02490 0.98290 0.94993 3.08719 -1.14765 3.06578 -1.08015 0.96819 -1.15257 0.98469 3.03303 -0.94271 -3.08341 1.15467 1.15879 -0.98192 -3.02702 -3.06022 1.08225 -0.96285 -3.12455 -0.99958 1.03185 1.03145 -3.12677 -1.09533 -0.98437 1.14059 -3.11116 -3.11371 -0.98574 1.05141 1.05890 -3.09632 -1.05916 -0.98734 1.14063 -3.10540 3.13650 -1.05038 1.03693 1.01470 3.11101 -1.08487 -1.01193 1.08438 -3.11149 1.04332 -3.13916 -1.04474 -1.08494 1.01576 3.11018 -3.12623 -1.02553 1.06889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.008046 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.271045e-08 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 4 5 9 9 10 11 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 40 1.2751 1.4831 1.4781 1.3964 1.5467 1.5633 1.5484 1.1096 1.5443 1.1113 1.1016 1.5498 1.0997 1.1121 1.547 1.1068 1.1075 1.547 1.1083 1.1072 1.1062 1.1103 1.5464 1.1086 1.1097 1.5459 1.1064 1.108 1.5445 1.11 1.107 1.5437 1.1105 1.1068 1.1055 1.1062 1.1067 1.107 1.1057 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 9 9 9 10 10 11 2 2 2 6 6 17 2 2 2 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 2 3 3 3 12 12 27 3 3 3 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 35 35 36 13 13 13 38 38 39 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 9 9 10 11 16 11 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 3 3 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.1694 119.0947 126.7269 108.7719 109.8517 109.8763 112.2053 108.2785 107.827 111.1004 108.6396 107.0712 109.6052 111.822 108.4975 111.1363 110.2301 108.8226 110.1272 108.9319 107.5013 110.834 109.1809 108.9685 110.5858 109.8356 107.3547 111.0665 108.9826 109.0655 109.4998 110.7145 107.4243 110.4235 110.6685 109.2376 110.3271 109.2603 106.8414 120.6367 120.7446 118.5935 114.3103 108.3122 109.6821 109.7271 108.3334 106.1674 113.8091 108.2293 108.9939 109.0422 108.9302 107.6618 112.2708 109.2458 110.0247 109.5611 109.2118 106.3511 112.3659 109.5236 108.9289 109.4942 109.3721 107.0088 111.4587 110.8916 111.122 107.8017 107.8266 107.5709 111.1713 111.5024 110.6786 107.8284 107.692 107.8057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 5 5 10 10 11 11 16 16 9 9 9 11 11 11 16 16 16 9 9 9 10 10 10 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 17 18 6 17 18 7 19 20 7 19 20 1 3 1 3 1 2 1 2 1 2 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 56.1098 -64.5353 178.4742 -122.8707 116.4842 -0.5063 -55.5695 -177.9574 64.3826 123.319 0.931 -116.7289 1.0949 179.281 -177.7445 0.4415 95.4279 -82.7561 -27.7396 154.0764 -146.2052 35.6108 167.7551 -69.5854 45.8744 -70.5002 52.1592 167.6191 48.3858 171.0452 -73.4949 -69.1166 52.2679 169.0878 169.7578 -68.8577 47.9622 50.6065 171.991 -71.1891 -54.7134 -176.7659 66.2644 65.3602 -56.6924 -173.662 -174.2814 63.666 -53.3036 53.8945 -66.8217 176.1822 176.342 55.6257 -61.3703 -65.9926 173.2911 56.2951 54.4356 176.8914 -65.7464 175.6635 -61.8806 55.4815 -66.0284 56.4275 173.7896 -54.0125 -176.6682 66.1559 66.398 -56.2577 -173.4336 -175.3382 62.006 -55.1698 -178.9532 -57.2041 59.1949 59.1598 -179.0911 -62.6921 -56.3361 65.4131 -178.188 -178.3907 -56.4681 60.2568 60.6782 -177.3992 -60.6744 -56.5598 65.3628 -177.9123 179.7138 -60.1773 59.4169 58.1448 178.2537 -62.1521 -57.9721 62.1368 -178.269 59.7778 -179.8598 -59.8603 -62.1615 58.2008 178.2004 -179.1236 -58.7612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 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1.108563 2.746912 2.185717 4.248169 2.807486 5.223063 3.084529 5.784316 4.830428 3.869239 5.297909 6.328691 4.785741 4.182353 5.579450 6.369850 6.612738 0.000000 3.557538 2.915437 2.200865 4.125154 2.930875 4.354819 3.228040 4.393387 2.652135 1.109653 3.526217 2.168411 4.783342 2.763566 6.076029 2.607252 4.975029 4.480894 2.465732 3.997282 5.436475 3.935012 2.555070 3.859258 4.939477 5.213768 1.773494 0.000000 2.483731 4.071329 2.166408 5.054816 5.008298 6.139113 6.110487 6.860435 2.684144 2.877266 1.106382 3.734182 2.174803 4.916355 2.809031 3.067587 5.691633 4.702232 4.680184 5.652361 6.967432 5.884431 5.861215 6.921666 7.710108 7.412081 2.602289 3.792698 0.000000 3.856661 4.659600 2.177581 5.946102 5.118265 6.981765 6.285936 7.352049 3.483209 2.722271 1.107996 2.811483 2.174543 4.170012 2.775073 2.560539 6.480791 5.882574 4.439321 5.700490 7.936853 6.802534 6.055112 6.863814 8.200601 7.850602 2.906487 3.789661 1.787620 0.000000 5.193339 4.572327 2.835969 6.023794 4.129964 6.508421 4.773894 6.231318 4.167681 2.180545 3.615941 1.109975 4.681790 2.182996 5.764785 2.529100 6.595970 6.464188 3.099158 4.845717 7.610508 6.313085 4.395836 4.931847 6.838408 6.801403 3.098633 2.530304 4.353205 3.222630 0.000000 4.992937 5.188855 2.862443 6.590193 5.222136 7.233286 5.994481 7.300184 4.318903 2.188383 2.911473 1.107010 4.190511 2.176274 4.911284 3.061326 7.265403 6.747796 4.326018 5.997802 8.296903 6.892633 5.508870 6.379588 7.945553 7.949225 2.542247 3.091027 3.408818 2.161283 1.774644 0.000000 4.011198 4.335258 2.815333 5.458955 4.706759 6.799884 6.205244 7.093482 3.537353 4.207237 2.184085 4.574493 1.110483 6.113292 2.181815 2.507351 5.551592 5.506175 4.231162 4.784370 7.628402 7.021058 6.424163 6.697853 8.120809 7.235899 4.733000 4.939245 3.092770 2.541934 4.435274 4.261727 0.000000 2.752730 3.760907 2.834071 4.538912 4.652428 5.992631 6.087714 6.647644 2.804154 4.322310 2.173639 5.195767 1.106797 6.644561 2.177494 3.062850 4.682270 4.280805 4.539306 4.801284 6.675921 6.186492 6.291764 6.817884 7.686728 6.829418 4.553354 4.967212 2.500296 3.084620 5.326626 4.999849 1.782478 0.000000 6.819521 6.548062 4.807719 7.875632 6.220645 8.068927 6.433644 7.829940 6.035768 3.532227 5.312763 2.203790 6.640522 1.105451 7.433359 4.888208 8.638659 8.202738 5.313520 7.094211 9.152644 7.578933 5.704204 6.563492 8.175596 8.600877 3.824241 3.782574 5.689427 4.676872 2.530110 2.522161 6.613008 7.359745 0.000000 5.811461 5.953188 4.301390 7.129938 5.990344 7.286585 6.160602 7.350847 5.281179 2.832047 4.756918 2.197181 6.260775 1.106185 7.034334 4.776825 8.036031 7.268637 5.290040 7.001037 8.312314 6.625940 5.293380 6.566810 7.681336 8.245660 2.620285 3.124343 4.801133 4.321344 3.108316 2.540844 6.520006 6.839212 1.786999 0.000000 5.991875 5.427308 4.290515 6.612683 5.066514 6.567100 4.976440 6.287189 5.164162 2.829793 5.227556 2.200460 6.609936 1.106663 7.666248 4.459981 7.439337 7.010543 4.344338 6.043898 7.627049 6.019648 4.116081 5.165128 6.523898 7.142999 3.168091 2.569560 5.522048 4.948176 2.551417 3.104925 6.644060 7.091529 1.787669 1.785349 0.000000 5.185692 6.327306 4.273887 7.397243 6.920926 8.711151 8.310483 9.214321 5.160509 5.242241 2.834299 5.331504 2.200622 6.672777 1.106979 4.424134 7.669427 7.165550 6.370732 7.195298 9.524590 8.704706 8.291163 8.885080 10.184212 9.512074 5.344520 6.258819 3.184884 2.587242 5.547165 4.538747 2.550905 3.106469 7.019557 6.780960 7.505036 0.000000 5.094489 6.241897 4.787811 7.060590 6.959839 8.521877 8.444079 9.123722 5.223898 6.088219 3.532803 6.496762 2.203825 7.941764 1.105697 4.868382 7.119733 6.757921 6.634713 7.019928 9.190972 8.689453 8.617929 9.062435 10.168152 9.256775 6.240889 6.963713 3.820107 3.796235 6.610503 5.900172 2.529740 2.529580 8.413200 8.093993 8.637202 1.788143 0.000000 4.279573 5.938091 4.282326 6.734766 6.873845 8.085606 8.213504 8.864391 4.680404 5.334712 2.826986 5.875857 2.193653 7.166779 1.106019 4.755360 7.051578 6.261514 6.571125 7.194383 8.768213 8.037618 8.181531 8.966279 9.830902 9.193766 5.188195 6.278354 2.617192 3.128132 6.283127 5.243767 3.105520 2.533302 7.732476 7.094450 7.905808 1.786851 1.787109 0.000000 0.6589377 0.3628995 0.2636421 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= 195 195 195 196 197 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9115 LenP2D= 29414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.15D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.065346638817 -639.093376204172 -0.028029565354 -639.363713205989 -0.270337001817 -639.165384112646 0.198329093343 -639.467278479563 -0.301894366917 -639.492781122280 -0.025502642717 -639.493174518606 -0.000393396326 -639.493225168300 -0.000050649694 -639.493232965130 -0.000007796830 -639.493684813109 -0.000451847980 -639.493685705788 -0.000000892679 -639.493685692730 0.000000013058 -639.493685735522 -0.000000042793 -639.493685736551 -0.000000001029 -639.493685737159 -0.000000000608 -639.493685737209 -0.000000000050 -639.493685737237 -0.000000000028 -639.493685737 17 6.364789158220e+02 -3.649480616160e+03 1.292082359465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 402653184 MDV= 200497105 LenX= 200497105 LenY= 200456664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21542578e-01 -4.61991663e-01 -1.18820516e+00 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 8 7 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 1 1 0.011095172 0.012670566 0.068466700 -0.004150440 -0.012987870 -0.002046213 -0.004087932 -0.001300195 -0.001396324 0.006059687 0.011053550 0.005450829 0.006907435 0.005708245 -0.007352669 -0.002137014 -0.000900582 0.005290153 -0.000628320 -0.004118101 -0.003616565 -0.007484206 -0.004224618 -0.000192233 -0.012328112 -0.000892348 -0.063101503 0.000164321 -0.002209341 0.001859912 0.003052673 -0.000008190 0.001681687 0.002315444 0.000766151 -0.000463711 -0.001958946 0.002177094 0.001091662 0.003518507 -0.004569152 -0.000953190 0.001047888 0.005343479 -0.001797784 0.006435681 0.000556854 0.010979143 -0.000778751 -0.002181675 -0.000441954 0.000328084 -0.004485984 -0.008937521 -0.010309100 0.005004250 0.002763823 -0.000923856 -0.002845265 0.001184265 -0.000653631 0.001798866 -0.000004870 0.001871026 0.000319539 -0.000843093 0.001543879 0.000481130 0.001551943 0.000078657 0.000414035 -0.002164136 -0.000699193 -0.000481112 -0.000079251 0.000529790 0.001906801 -0.001326463 0.000267091 0.001005785 -0.001790293 -0.001043528 -0.002036558 -0.001258287 -0.002557273 -0.000264019 -0.001531473 0.000388862 0.001073370 -0.002394059 -0.001601683 0.000104424 -0.001097847 -0.000684544 -0.001212988 0.000634387 0.000069932 -0.001767827 -0.001502927 0.000606648 -0.000973925 0.000504693 0.003961289 -0.004802371 -0.003050652 0.002289301 0.001674160 0.005585815 -0.006524138 -0.002296074 0.000317451 0.005296555 -0.004566530 -0.001888591 0.000627707 0.005739471 -0.004065494 0.000095042 0.001326954 0.005934641 0.068466700 0.009414878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -639.504495288654 -639.504531995015 -0.000036706361 -639.504435687283 0.000096307733 -639.504435727561 -0.000000040279 -639.504435786767 -0.000000059206 -639.504436209818 -0.000000423051 -639.504436307170 -0.000000097353 -639.504436308380 -0.000000001209 -639.504436308448 -0.000000000068 -639.504436308446 0.000000000001 -639.504436308 10 6.360488044187e+02 -3.622679535931e+03 1.278944183670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 402653184 MDV= 200497105 LenX= 200497105 LenY= 200456664 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.80627 0.06448 0.12748 0.08997 1.17432 0.81414 0.72332 0.64758 0.90001 0.84781 0.90018 0.15996 0.06032 0.17209 1.17430 0.81416 0.72276 0.64846 0.86280 0.87474 0.91997 0.11638 0.08857 0.18420 1.17430 0.81428 0.72485 0.60378 0.90321 0.85714 0.89093 0.17722 0.05445 0.15615 1.17430 0.81427 0.72366 0.61315 0.88279 0.87687 0.89381 0.11203 0.11232 0.16073 1.17426 0.81436 0.72463 0.68756 0.91598 0.87464 0.90889 0.22618 0.15190 0.21582 1.17426 0.81436 0.72492 0.68710 0.87577 0.90632 0.91673 0.15814 0.20975 0.23488 0.51530 0.30129 0.51322 0.28354 0.50661 0.22495 0.51856 0.25617 0.51299 0.27398 0.51319 0.28417 0.51208 0.27562 0.51227 0.28569 0.51322 0.28574 0.51495 0.26305 0.51277 0.29640 0.51163 0.27055 0.51592 0.28694 0.50903 0.26447 0.51538 0.30092 0.51409 0.29939 0.51532 0.27598 0.51449 0.30782 0.51342 0.25592 0.51118 0.27176 0.51056 0.27401 0.51095 0.28278 0.51125 0.28630 0.51161 0.27523 0.51059 0.27074 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 O N 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 H H -0.291126 -0.125525 -0.131292 -0.392674 -0.399490 -0.378165 -0.373182 -0.401734 0.189969 -0.399738 -0.406355 -0.356314 -0.363927 -0.694236 -0.702234 0.183407 0.203240 0.268442 0.225267 0.213027 0.202648 0.212303 0.202036 0.201042 0.222000 0.190830 0.217829 0.197143 0.226496 0.183694 0.186525 0.208692 0.177691 0.230665 0.217065 0.215433 0.206276 0.202448 0.213158 0.218668 0.00000 -8.00170175e-01 -9.36887699e-01 -1.06478303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0338 -2.3813 -2.7064 4.1391 -87.9711 -97.7284 -97.2882 -2.5435 0.2726 -3.4744 6.3581 -3.3992 -2.9590 -2.5435 0.2726 -3.4744 -39.8831 6.9297 2.8086 -11.6177 2.6743 5.4658 -9.5867 -4.4588 -3.6841 -1.5773 -3673.0804 -2001.6548 -452.1801 -119.8753 14.7811 -86.4236 -9.5059 28.8382 -15.0655 -933.1711 -681.3735 -412.0420 4.7078 1.4446 -29.8876 0 -639.5044363 3.779E-9 8.16E-6 4.727117,-2.5272099,-2.1999071,-1.8910611,0.2026734,-2.5831395 C01 [X(C13H25N1O1)] -0.8001702 -0.9368877 -1.064783 @ 0.000007561 -0.000004638 0.000002648 0.000009017 -0.000027220 0.000002305 -0.000001901 0.000012978 -0.000018459 0.000016096 0.000014720 0.000011835 -0.000010410 0.000013740 -0.000005339 -0.000004811 -0.000009940 -0.000003833 -0.000001847 -0.000001907 -0.000008242 -0.000001462 0.000010371 -0.000012146 -0.000002109 -0.000009958 -0.000001034 -0.000016076 -0.000005596 0.000017349 -0.000005460 -0.000001794 0.000001471 0.000000893 -0.000007513 -0.000011087 0.000008236 -0.000003723 0.000014594 -0.000005300 0.000003474 -0.000012745 0.000004790 0.000001915 0.000015604 0.000008355 -0.000004972 0.000015672 0.000000020 0.000005911 0.000005721 -0.000000038 0.000001415 0.000002533 -0.000005384 0.000013477 -0.000013261 0.000001794 0.000015979 0.000001520 -0.000001787 0.000003393 0.000000306 -0.000001116 -0.000002507 -0.000004038 -0.000000514 0.000005698 -0.000005464 0.000000271 0.000013484 -0.000006083 0.000000917 0.000006297 -0.000003075 0.000004888 0.000006443 -0.000001157 -0.000000796 -0.000003846 -0.000005159 0.000004537 -0.000002576 0.000001000 -0.000000809 -0.000009210 0.000012955 0.000004331 -0.000007713 0.000002194 -0.000005233 0.000001916 -0.000007186 0.000001390 0.000003138 -0.000005633 0.000001400 0.000002537 0.000005694 -0.000001570 -0.000000449 0.000007169 -0.000004014 -0.000001838 -0.000014284 -0.000007125 -0.000007000 -0.000008454 -0.000007046 -0.000004262 -0.000013170 0.000002260 -0.000007441 0.000010931 0.000003763 -0.000003649 0.000014875 0.000004292 -0.000009131 0.000013475 186.14519999999993 AuxInfo=1/0/N:14,15,12,13,8,6,7,10,11,4,5,3,9,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:40O1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s1s2s3;s3;s3;s10;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000201026 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,12,13,8,6,7,10,11,4,5,3,9,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:40O1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s1s2s3;s3;s3;s10;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28371.inp" -scrdir="/scratch/" chk=000201026-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201026 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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| 0.000420 0.000097 0.072848 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.667478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.1821312212 200 460 200 59 59 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 40 40 40 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,12,13,8,6,7,10,11,4,5,3,9,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:40O1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s1s2s3;s3;s3;s10;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321739 0.000000 2.456550 2.531715 0.000000 2.774554 1.483082 3.900064 0.000000 3.713468 1.478083 3.025522 2.485824 0.000000 3.918208 2.496695 4.854386 1.544309 2.952873 0.000000 4.653182 2.497684 4.177727 2.949571 1.549751 2.541008 0.000000 4.932579 2.932977 5.177285 2.545102 2.553130 1.547014 1.546999 0.000000 1.275096 1.396392 1.546715 2.482634 2.569664 3.586184 3.656154 4.235281 0.000000 3.316256 3.259526 1.563315 4.567808 3.495661 5.089675 4.142526 5.284976 2.528342 0.000000 2.814067 3.787913 1.548375 4.976295 4.469165 6.107709 5.702613 6.610255 2.533049 2.582834 0.000000 4.764313 4.573145 2.612578 5.967972 4.449031 6.440363 5.041080 6.387547 3.929558 1.546352 3.232489 0.000000 3.311375 4.214749 2.592228 5.239620 4.901085 6.600062 6.336527 7.116638 3.150745 3.969810 1.545854 4.556462 0.000000 5.830471 5.603145 3.980782 6.881292 5.400601 7.057929 5.598695 6.925224 5.081882 2.566504 4.625939 1.544493 6.036796 0.000000 4.433261 5.697368 3.961830 6.625691 6.442866 8.009596 7.864126 8.619960 4.546791 5.140818 2.566861 5.538290 1.543701 6.939136 0.000000 3.290195 2.689189 1.109605 4.141161 2.691210 5.102226 3.995966 5.141459 2.188736 2.182494 2.163481 2.759681 2.744184 4.212685 4.188254 0.000000 3.497480 2.118518 4.499507 1.111318 2.770691 2.184406 3.366390 2.830634 3.174967 5.371585 5.495759 6.680401 5.471704 7.697797 6.846124 4.529962 0.000000 2.237243 2.090962 4.034956 1.101552 3.403280 2.205224 3.934423 3.514068 2.491092 4.754476 4.843275 6.246615 5.080631 7.170284 6.319410 4.502822 1.795889 0.000000 3.960978 2.125595 2.534196 3.430031 1.099686 3.944292 2.187215 3.506644 2.694862 2.889103 3.986976 3.558351 4.535735 4.586144 6.051114 1.964114 3.765574 4.209122 0.000000 4.313829 2.117102 3.736008 2.771440 1.112078 3.371593 2.181001 2.835335 3.249541 4.456817 5.024890 5.306337 5.138607 6.349609 6.666086 3.196324 2.591873 3.747669 1.783694 0.000000 4.604154 3.443564 5.846404 2.175556 3.950179 1.106798 3.507366 2.195980 4.478618 6.145424 7.008511 7.527380 7.392586 8.130458 8.749129 6.111783 2.487783 2.561357 4.987310 4.184501 0.000000 3.786879 2.791005 4.755106 2.173324 3.371896 1.107504 2.832755 2.186904 3.569246 4.706227 5.986983 6.084860 6.705047 6.527707 8.060778 5.188225 3.091618 2.493233 4.181071 4.059670 1.784050 0.000000 4.586109 2.798417 4.031047 3.375160 2.178887 2.831316 1.108330 2.183179 3.650880 3.605836 5.559311 4.492512 6.440721 4.819129 7.917441 4.049241 4.060470 4.173742 2.486086 3.090726 3.850281 2.673343 0.000000 5.655575 3.442402 4.864873 3.944271 2.179166 3.508611 1.107248 2.197944 4.572277 4.769890 6.393018 5.392760 6.981679 5.866658 8.515632 4.477831 4.174495 4.976367 2.523725 2.478516 4.360669 3.855178 1.785875 0.000000 5.807098 3.937459 6.046670 3.510212 3.514897 2.196595 2.192230 1.106216 5.161225 5.932124 7.509401 6.966194 8.124526 7.289186 9.621296 6.050885 3.845725 4.368139 4.351139 3.847039 2.558735 2.513012 2.501862 2.556578 0.000000 5.443749 3.347047 5.694125 2.828625 2.840250 2.181294 2.181576 1.110344 4.734847 6.024642 7.075518 7.080226 7.366161 7.744008 8.873555 5.504419 2.661153 3.853766 3.845783 2.670558 2.498161 3.097388 3.095030 2.498771 1.779972 0.000000 3.196996 3.762987 2.182174 4.869038 4.302557 5.346175 4.835801 5.786977 2.825241 1.108563 2.746913 2.185717 4.248169 2.807486 5.223064 3.084528 5.784315 4.830428 3.869238 5.297909 6.328691 4.785741 4.182352 5.579451 6.369849 6.612738 0.000000 3.557538 2.915437 2.200865 4.125154 2.930876 4.354820 3.228041 4.393387 2.652135 1.109653 3.526217 2.168410 4.783341 2.763565 6.076029 2.607251 4.975029 4.480894 2.465732 3.997282 5.436476 3.935013 2.555070 3.859259 4.939478 5.213768 1.773494 0.000000 2.483731 4.071328 2.166408 5.054816 5.008297 6.139113 6.110487 6.860435 2.684144 2.877267 1.106382 3.734183 2.174803 4.916355 2.809031 3.067587 5.691632 4.702232 4.680183 5.652361 6.967432 5.884432 5.861215 6.921666 7.710108 7.412081 2.602289 3.792698 0.000000 3.856662 4.659600 2.177581 5.946103 5.118265 6.981766 6.285936 7.352049 3.483209 2.722271 1.107997 2.811483 2.174543 4.170012 2.775073 2.560539 6.480791 5.882575 4.439321 5.700490 7.936854 6.802535 6.055113 6.863815 8.200602 7.850602 2.906488 3.789661 1.787621 0.000000 5.193339 4.572327 2.835969 6.023794 4.129965 6.508422 4.773894 6.231318 4.167681 2.180546 3.615942 1.109974 4.681790 2.182996 5.764786 2.529100 6.595970 6.464188 3.099157 4.845717 7.610508 6.313086 4.395836 4.931848 6.838408 6.801403 3.098633 2.530304 4.353206 3.222630 0.000000 4.992938 5.188855 2.862444 6.590193 5.222136 7.233286 5.994482 7.300184 4.318903 2.188383 2.911473 1.107010 4.190511 2.176274 4.911285 3.061326 7.265403 6.747797 4.326018 5.997802 8.296904 6.892634 5.508870 6.379589 7.945553 7.949225 2.542248 3.091027 3.408818 2.161284 1.774643 0.000000 4.011199 4.335258 2.815334 5.458955 4.706760 6.799884 6.205245 7.093482 3.537354 4.207237 2.184085 4.574493 1.110483 6.113292 2.181815 2.507352 5.551593 5.506176 4.231162 4.784370 7.628402 7.021059 6.424163 6.697854 8.120810 7.235899 4.733000 4.939245 3.092770 2.541934 4.435275 4.261727 0.000000 2.752731 3.760907 2.834071 4.538912 4.652427 5.992631 6.087714 6.647644 2.804154 4.322310 2.173639 5.195767 1.106797 6.644561 2.177495 3.062851 4.682270 4.280805 4.539306 4.801284 6.675922 6.186493 6.291764 6.817884 7.686728 6.829417 4.553354 4.967212 2.500296 3.084620 5.326626 4.999849 1.782478 0.000000 6.819521 6.548062 4.807719 7.875632 6.220646 8.068928 6.433645 7.829940 6.035768 3.532227 5.312764 2.203791 6.640522 1.105452 7.433360 4.888208 8.638659 8.202738 5.313520 7.094211 9.152645 7.578933 5.704204 6.563492 8.175596 8.600877 3.824242 3.782573 5.689428 4.676873 2.530109 2.522161 6.613008 7.359745 0.000000 5.811461 5.953187 4.301390 7.129937 5.990344 7.286584 6.160602 7.350846 5.281178 2.832047 4.756918 2.197181 6.260775 1.106185 7.034334 4.776824 8.036031 7.268637 5.290040 7.001036 8.312314 6.625940 5.293380 6.566810 7.681335 8.245660 2.620284 3.124342 4.801133 4.321345 3.108316 2.540843 6.520006 6.839212 1.787000 0.000000 5.991875 5.427307 4.290515 6.612682 5.066514 6.567100 4.976441 6.287189 5.164161 2.829793 5.227556 2.200460 6.609936 1.106663 7.666248 4.459980 7.439336 7.010543 4.344338 6.043897 7.627049 6.019647 4.116080 5.165128 6.523897 7.142999 3.168090 2.569560 5.522048 4.948176 2.551417 3.104925 6.644060 7.091529 1.787669 1.785348 0.000000 5.185692 6.327306 4.273886 7.397242 6.920926 8.711151 8.310483 9.214320 5.160509 5.242241 2.834298 5.331504 2.200622 6.672777 1.106979 4.424134 7.669427 7.165550 6.370732 7.195298 9.524590 8.704706 8.291163 8.885080 10.184212 9.512073 5.344520 6.258818 3.184883 2.587241 5.547166 4.538747 2.550905 3.106469 7.019557 6.780960 7.505036 0.000000 5.094489 6.241897 4.787811 7.060590 6.959838 8.521877 8.444080 9.123721 5.223898 6.088219 3.532803 6.496762 2.203825 7.941764 1.105696 4.868382 7.119733 6.757922 6.634713 7.019928 9.190972 8.689454 8.617929 9.062436 10.168152 9.256775 6.240889 6.963713 3.820107 3.796235 6.610504 5.900172 2.529740 2.529580 8.413200 8.093992 8.637202 1.788143 0.000000 4.279573 5.938091 4.282326 6.734766 6.873845 8.085606 8.213505 8.864391 4.680404 5.334712 2.826986 5.875857 2.193653 7.166779 1.106019 4.755360 7.051578 6.261515 6.571125 7.194383 8.768214 8.037618 8.181531 8.966280 9.830902 9.193766 5.188196 6.278354 2.617191 3.128132 6.283128 5.243767 3.105520 2.533302 7.732476 7.094449 7.905808 1.786850 1.787109 0.000000 C13H25NO 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 0 186.14519999999993 AuxInfo=1/0/N:14,15,12,13,8,6,7,10,11,4,5,3,9,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:40O1NCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s1s2s3;s3;s3;s10;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6589377 0.3628995 0.2636421 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= 9870 NPrTT= 48595 LenC2= 9115 LenP2D= 29414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.15D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.082857911712 -639.056473703323 0.026384208389 -639.336541104608 -0.280067401285 -639.241653399388 0.094887705220 -639.465253832646 -0.223600433258 -639.503977958053 -0.038724125407 -639.504263392739 -0.000285434686 -639.504476598930 -0.000213206191 -639.504485795158 -0.000009196228 -639.504499139147 -0.000013343989 -639.504499587995 -0.000000448848 -639.504499509782 0.000000078213 -639.504499645281 -0.000000135499 -639.504499672459 -0.000000027179 -639.504499672936 -0.000000000476 -639.504499673020 -0.000000000085 -639.504499673031 -0.000000000010 -639.504499673 17 6.360485819748e+02 -3.622679537388e+03 1.278944324519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 402653184 MDV= 200496765 LenX= 200496765 LenY= 200456324 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= 20100 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086795. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 1.58D+02 6.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 2.58D+01 1.66D+00. 120 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 3.22D-02 1.44D-02. 120 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 5.04D-06 1.50D-04. 47 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 2.95D-10 1.58D-06. 3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 9.72D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 530 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.550 -1.558 149.086 -5.305 4.507 125.524 247.607 -3.751 224.656 -22.744 19.339 234.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.400S Sat Nov 4 11:51:18 2017 -18.71457 -14.02116 -9.98237 -9.93688 -9.92003 -9.90352 -9.90336 -9.89951 -9.89614 -9.89285 -9.89237 -9.88253 -9.87680 -9.87633 -9.86994 -0.92889 -0.84620 -0.73620 -0.72291 -0.69521 -0.69097 -0.66160 -0.61374 -0.59914 -0.57607 -0.55463 -0.52739 -0.51651 -0.50510 -0.47805 -0.44406 -0.42347 -0.41090 -0.40699 -0.40296 -0.38858 -0.38356 -0.37705 -0.37263 -0.36596 -0.34884 -0.34659 -0.33538 -0.33350 -0.32429 -0.31702 -0.31278 -0.30542 -0.29849 -0.29106 -0.28780 -0.28480 -0.28344 -0.28007 -0.26957 -0.26421 -0.26152 -0.19219 -0.18600 -0.01140 0.06507 0.07678 0.08746 0.09241 0.09678 0.09998 0.10886 0.11016 0.11622 0.12054 0.12330 0.13192 0.13446 0.14227 0.15337 0.15902 0.15933 0.16646 0.16902 0.17479 0.17852 0.18099 0.18180 0.19021 0.19099 0.19319 0.19638 0.20097 0.20483 0.21127 0.21764 0.22213 0.22604 0.22990 0.23383 0.24324 0.24777 0.25433 0.25832 0.27140 0.27764 0.28304 0.29220 0.29633 0.29733 0.30259 0.31097 0.31519 0.32324 0.32581 0.34012 0.34464 0.35311 0.35915 0.37350 0.38185 0.39025 0.39791 0.40919 0.42128 0.43381 0.43672 0.45047 0.46060 0.46335 0.47320 0.48543 0.49094 0.49920 0.50879 0.53453 0.54416 0.55156 0.57583 0.58351 0.59090 0.64585 0.68091 0.69763 0.71792 0.74556 0.76589 0.82620 0.83750 0.86547 0.88580 0.89713 0.90020 0.91991 0.94136 0.95102 0.95475 0.97645 0.99765 1.00566 1.02920 1.03384 1.03586 1.05972 1.07191 1.07445 1.08469 1.09365 1.09801 1.10252 1.12031 1.12842 1.13674 1.14125 1.15632 1.19797 1.20604 1.20991 1.23398 1.24193 1.26087 1.27687 1.29761 1.33992 1.35874 1.43360 1.46126 1.47893 1.55960 1.75189 22.43990 22.47903 22.55409 22.56596 22.57594 22.59994 22.62601 22.65116 22.65962 22.66577 22.67840 22.69951 22.70845 31.52896 41.59523 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 O N 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 H H -0.291110 -0.125764 -0.131695 -0.392782 -0.399080 -0.377911 -0.373119 -0.401897 0.190104 -0.399726 -0.406422 -0.356276 -0.363760 -0.694218 -0.702374 0.183515 0.203228 0.268468 0.225215 0.212949 0.202648 0.212252 0.201993 0.201018 0.222023 0.190854 0.217865 0.197119 0.226542 0.183688 0.186519 0.208694 0.177665 0.230646 0.217062 0.215432 0.206271 0.202475 0.213191 0.218699 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 O N C C C C C C C C C C C C C -0.291110 -0.125764 0.051820 0.078914 0.039083 0.036989 0.029892 0.010980 0.190104 0.015258 0.003808 0.038937 0.044551 -0.055453 -0.068010 0.00000 -8.69391513e-01 8.81189763e-01 1.05799099e+00 1.73549867e+02 -1.55779660e+00 1.49086065e+02 -5.30502668e+00 4.50668073e+00 1.25524461e+02 -11.5560 -4.4559 -0.0007 -0.0006 -0.0003 15.4355 24.1461 43.3321 49.9423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4970 42.3158 49.9124 62.1522 69.8537 73.0709 81.0262 140.8888 158.6545 190.5839 225.8747 230.9277 236.7424 255.1889 271.0134 293.8488 309.7644 355.0022 388.1703 409.8029 431.0904 468.8533 500.7813 541.3331 607.3752 690.0135 707.5067 736.1146 763.5471 802.7918 824.4761 841.1580 848.4405 877.4696 890.5427 901.2597 905.0060 930.5101 949.0393 980.5407 1008.3286 1036.3174 1043.0019 1050.6973 1069.7929 1078.1527 1088.1056 1105.8824 1115.5863 1124.7998 1129.7797 1152.6891 1160.2293 1211.4984 1223.2187 1232.2167 1241.6261 1256.0106 1264.4213 1272.7266 1282.8894 1293.4226 1301.1773 1306.8444 1323.0751 1333.4214 1337.2511 1343.0828 1345.6331 1351.8994 1352.7869 1361.2584 1386.3305 1389.5567 1413.6524 1446.8948 1454.8156 1461.5645 1462.9269 1466.9378 1470.7834 1471.2435 1474.6471 1476.6939 1477.3591 1479.3634 1483.7849 1486.9731 1568.3096 2944.5570 2953.4969 2962.2614 2963.9836 2967.0818 2969.0329 2970.3005 2973.0589 2974.4787 2979.9224 2984.5101 2987.5429 3011.2389 3023.1627 3035.8823 3036.8260 3043.3743 3051.7842 3053.8597 3067.9351 3070.5381 3072.2932 3073.3140 3087.0441 3099.0664 2.8919 2.6470 2.6954 2.4197 2.2503 3.8175 2.0627 4.2421 2.7445 2.3109 1.2664 1.4389 1.4321 2.1252 2.7960 3.1308 2.7338 4.0166 1.9160 2.9782 2.8788 3.2301 2.1527 2.8205 2.6997 4.3028 1.9315 1.1161 1.5616 1.5276 2.6106 1.4167 1.4400 1.7788 2.0765 1.8981 1.5852 2.5070 1.3327 2.3574 2.4474 2.7036 2.0133 1.6464 2.4840 1.8622 1.4437 1.9207 2.2981 2.0770 2.1707 1.3131 2.2100 1.5644 1.4235 1.9078 1.8145 1.2716 1.2287 1.2004 1.2670 1.1508 1.1418 1.3415 1.2999 1.3857 1.3487 1.5371 1.4835 1.4372 1.5100 1.3299 1.2131 1.2123 2.4804 1.0944 1.0908 1.0849 1.0870 1.0907 1.0687 1.0688 1.0717 1.0434 1.0431 1.0989 1.0686 1.0786 7.0268 1.0713 1.0697 1.0621 1.0596 1.0637 1.0621 1.0398 1.0364 1.0785 1.0612 1.0620 1.0611 1.0956 1.0939 1.0964 1.1017 1.1024 1.1014 1.1031 1.0999 1.1004 1.1007 1.0996 1.0929 1.0902 0.0009 0.0028 0.0040 0.0055 0.0065 0.0120 0.0080 0.0496 0.0407 0.0495 0.0381 0.0452 0.0473 0.0815 0.1210 0.1593 0.1546 0.2982 0.1701 0.2947 0.3152 0.4184 0.3181 0.4870 0.5868 1.2070 0.5696 0.3563 0.5364 0.5801 1.0455 0.5906 0.6107 0.8070 0.9703 0.9084 0.7649 1.2789 0.7072 1.3354 1.4661 1.7107 1.2904 1.0709 1.6750 1.2754 1.0071 1.3840 1.6851 1.5482 1.6324 1.0279 1.7528 1.3528 1.2549 1.7067 1.6481 1.1819 1.1574 1.1457 1.2286 1.1343 1.1389 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