Gaussian 09 GINC-KIMIK2072 CBGUSER 000265522 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25618.inp" -scrdir="/scratch/" chk=000265522.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 000265522 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 5 7 3 4 22 6 23 24 8 25 26 6 27 28 29 30 9 31 32 9 10 11 12 14 13 15 13 16 17 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.503 1.4983 1.4889 1.5407 1.5336 1.1209 1.5451 1.0995 1.1039 1.5096 1.1131 1.1067 1.548 1.1088 1.1067 1.1023 1.1018 1.5173 1.1147 1.1169 1.3702 1.4566 1.4565 1.414 1.4224 1.4148 1.4229 1.4569 1.4217 1.4214 1.3805 1.0906 1.3809 1.0889 1.3801 1.0917 1.3801 1.0919 1.4131 1.0885 1.4127 1.0887 1.0884 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 2 6 6 23 2 2 2 8 8 25 1 1 1 6 6 27 3 3 3 5 5 29 1 1 1 9 9 31 4 4 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 7 7 3 4 22 4 22 22 6 23 24 23 24 24 8 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 9 10 10 8 11 11 12 14 14 13 15 15 13 16 16 12 17 17 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 106.554 110.9169 115.794 103.2654 105.8993 112.6014 117.1556 109.0627 108.8257 104.3286 111.9209 111.145 112.0486 110.543 106.9318 110.0522 110.0269 109.9029 108.425 111.6852 106.6778 105.0173 107.3837 114.0703 111.6736 111.1655 107.535 106.6649 110.7168 111.0748 110.9082 110.8233 106.7099 111.1041 113.3944 106.3152 108.9575 109.4095 107.5159 121.2287 118.1068 120.6573 122.3934 116.8932 120.7119 119.6869 121.5682 118.7444 119.6033 121.7701 118.6264 119.6289 119.1434 121.2276 119.6984 119.2251 121.0765 121.173 119.2418 119.5851 121.1615 119.7346 119.1036 121.0815 118.9598 119.9587 121.1151 118.9414 119.9435 120.0012 120.602 119.3968 120.1085 120.5306 119.3609 119.8564 120.6753 119.4683 119.7632 120.7182 119.5186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 5 5 5 7 7 7 2 2 2 7 7 7 2 2 2 5 5 5 1 1 1 4 4 4 22 22 22 1 1 1 3 3 3 22 22 22 2 2 2 23 23 23 24 24 24 2 2 25 25 26 26 1 1 1 27 27 27 28 28 28 1 1 31 31 32 32 4 4 10 10 4 4 9 9 7 7 8 8 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 4 22 3 4 22 6 27 28 6 27 28 9 31 32 9 31 32 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 5 29 30 5 29 30 5 29 30 9 10 9 10 9 10 3 29 30 3 29 30 3 29 30 8 11 8 11 8 11 7 11 7 11 12 14 12 14 13 15 13 15 13 16 13 16 18 33 18 33 12 17 12 17 19 34 19 34 11 17 11 17 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 38.5229 162.2147 -78.9683 165.363 -70.9452 47.8718 -28.401 -147.3916 93.5552 -152.2716 88.7378 -30.3154 47.1948 -75.9245 166.1502 168.7613 45.642 -72.2834 -32.8 -154.1611 86.3512 -148.7288 89.9101 -29.5777 87.149 -34.2122 -153.6999 56.2341 -63.1826 179.6346 170.7067 51.29 -65.8929 -65.0513 175.532 58.3491 15.8626 136.6253 -105.0033 137.139 -102.0982 16.2731 -103.6961 17.0667 135.438 -23.3296 157.6464 97.0586 -81.9655 -145.6828 35.2931 7.1363 -113.5039 128.1627 123.2071 2.5669 -115.7664 -116.6914 122.6684 4.3351 -11.4902 168.9525 114.1425 -65.4148 -128.5712 51.8715 0.1406 179.6813 179.1398 -1.3194 179.9706 0.2242 0.9407 -178.8056 -179.767 0.4152 0.6678 -179.15 0.0933 -179.7998 179.8468 -0.0463 179.7275 -0.2899 -0.0212 179.9614 0.3642 -179.6913 -179.8123 0.1322 179.6892 -0.487 -0.1303 179.6935 -0.7251 179.3315 179.1658 -0.7776 0.0847 179.9924 -179.8067 0.101 -0.0357 179.9861 179.9079 -0.0703 0.0524 -179.9046 -179.9301 0.1129 0.0287 179.9785 -179.7961 0.1537 -0.0543 179.914 -179.9611 0.0072 -0.0673 179.9953 179.9107 -0.0267 -0.0146 -179.9832 179.943 -0.0257 0.0712 -179.9907 -179.8792 0.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13530 NPrTT= 69133 LenC2= 12155 LenP2D= 39364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.00D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00311 0.00736 0.00855 0.01169 0.01371 0.01558 0.01578 0.01624 0.01688 0.01711 0.01745 0.01815 0.01981 0.01993 0.01999 0.02043 0.02072 0.02082 0.02119 0.02122 0.02149 0.02154 0.02221 0.02228 0.02365 0.03061 0.03356 0.03928 0.04115 0.04595 0.04686 0.05113 0.05332 0.05712 0.05774 0.06358 0.06577 0.07012 0.07091 0.07129 0.08085 0.09165 0.09215 0.09844 0.10200 0.10698 0.10964 0.15284 0.15728 0.15986 0.15999 0.16000 0.16001 0.16004 0.16042 0.16169 0.17616 0.18460 0.20402 0.21992 0.22005 0.22594 0.22767 0.23567 0.24257 0.24612 0.24892 0.24919 0.25016 0.26892 0.27104 0.27984 0.28713 0.29084 0.30181 0.30504 0.31177 0.31428 0.31811 0.31985 0.32283 0.32422 0.32728 0.32904 0.32947 0.33319 0.33443 0.33607 0.33907 0.34609 0.34679 0.34774 0.34960 0.34975 0.34997 0.35015 0.35167 0.35513 0.37749 0.39125 0.39204 0.39836 0.40455 0.41586 0.42236 0.43132 0.44524 0.46922 0.47151 0.47309 0.47958 0.48555 0.50688 RFO step: Lambda=-6.31490572D-09. 1 2 0.00031815 0.00000007 0.00000030 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.79839 2.79409 2.77109 2.92704 2.89712 2.12370 2.96334 2.08606 2.08754 2.88661 2.09601 2.09248 2.93783 2.08834 2.11981 2.08456 2.08607 2.88596 2.12811 2.09293 2.63229 2.75921 2.75728 2.72464 2.70606 2.72428 2.70700 2.76741 2.69951 2.69981 2.64596 2.06635 2.64564 2.06699 2.64718 2.06677 2.64689 2.06682 2.68656 2.07029 2.68676 2.07031 2.07014 2.07009 1.85559 1.97103 2.02307 1.80008 1.89856 1.92498 2.03272 1.90754 1.89726 1.83196 1.94529 1.91723 1.96099 1.92734 1.88129 1.95575 1.89926 1.90545 1.91376 1.91912 1.86833 1.80698 1.93718 1.94454 1.97319 1.92280 1.87994 1.83081 1.92495 1.95929 1.92983 1.94051 1.87915 1.96292 1.94471 1.89126 1.89584 1.90935 1.85657 2.10882 2.07740 2.09694 2.11837 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0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00009 0.00006 0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00008 -0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00006 0.00004 -0.00009 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00018 -0.00015 -0.00019 0.00005 0.00008 0.00004 0.00045 0.00045 0.00052 0.00019 0.00019 0.00025 -0.00028 -0.00030 -0.00031 0.00001 -0.00002 -0.00002 -0.00015 -0.00009 -0.00011 -0.00014 -0.00008 -0.00009 -0.00009 -0.00003 -0.00005 0.00017 0.00016 0.00014 0.00019 0.00018 0.00016 0.00015 0.00014 0.00012 0.00042 0.00049 0.00045 0.00039 0.00045 0.00042 0.00037 0.00044 0.00040 -0.00025 -0.00033 -0.00026 -0.00034 -0.00021 -0.00029 -0.00054 -0.00062 -0.00062 -0.00054 -0.00062 -0.00062 -0.00059 -0.00067 -0.00067 0.00025 0.00034 0.00029 0.00038 0.00025 0.00033 0.00003 -0.00005 0.00011 0.00003 0.00009 0.00008 0.00001 0.00000 -0.00015 -0.00012 -0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00010 0.00004 0.00007 -0.00006 -0.00008 -0.00003 -0.00004 -0.00004 -0.00007 -0.00003 -0.00006 0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00009 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00007 0.00003 0.00006 2.79836 2.79407 2.77108 2.92705 2.89716 2.12369 2.96330 2.08606 2.08753 2.88662 2.09600 2.09247 2.93785 2.08835 2.11979 2.08456 2.08609 2.88595 2.12810 2.09294 2.63228 2.75923 2.75727 2.72463 2.70607 2.72427 2.70699 2.76742 2.69952 2.69981 2.64595 2.06635 2.64563 2.06699 2.64717 2.06676 2.64688 2.06682 2.68655 2.07029 2.68676 2.07031 2.07014 2.07009 1.85571 1.97112 2.02313 1.80009 1.89853 1.92504 2.03275 1.90753 1.89721 1.83196 1.94529 1.91727 1.96094 1.92736 1.88129 1.95572 1.89925 1.90543 1.91378 1.91912 1.86836 1.80706 1.93715 1.94453 1.97316 1.92282 1.87990 1.83087 1.92499 1.95919 1.92984 1.94050 1.87915 1.96295 1.94473 1.89128 1.89583 1.90930 1.85655 2.10880 2.07743 2.09693 2.11840 2.05998 2.10476 2.10249 2.11007 2.07050 2.09992 2.11236 2.07084 2.08040 2.06982 2.13296 2.07951 2.06958 2.13409 2.12225 2.08604 2.07481 2.12171 2.08969 2.07173 2.12364 2.09235 2.06718 2.12388 2.09210 2.06719 2.08934 2.09745 2.09639 2.08974 2.09724 2.09621 2.09078 2.09555 2.09684 2.09061 2.09574 2.09684 0.72128 2.88980 -1.31412 2.95887 -1.15580 0.92347 -0.69726 -2.81935 1.36892 -2.90385 1.25725 -0.83768 0.81491 -1.31864 2.92778 2.96206 0.82851 -1.20826 -0.44626 -2.57334 1.62591 -2.52395 1.63216 -0.45178 1.60152 -0.52556 -2.60950 0.84338 -1.27592 2.97368 2.86694 0.74764 -1.28594 -1.25321 2.91067 0.87709 0.03752 2.11591 -2.07181 2.15436 -2.05044 0.04503 -2.02784 0.05055 2.14601 -0.27443 2.87512 1.83649 -1.29714 -2.39689 0.75265 0.38587 -1.68925 2.50750 2.48361 0.40849 -1.67794 -1.69529 2.51277 0.42633 -0.20049 2.95132 1.96046 -1.17091 -2.30301 0.84880 -0.05617 3.07495 3.07738 -0.07469 -3.10026 0.05801 0.04924 -3.07568 -3.10749 0.04637 0.04424 -3.08509 0.00739 -3.13332 3.13268 -0.00803 3.13084 0.00378 0.00563 -3.12144 0.01260 -3.13229 -3.14098 -0.00267 3.13160 0.00069 0.00207 -3.12883 -0.03713 3.10788 3.10354 -0.03463 0.00377 3.13942 -3.13691 -0.00126 0.00090 3.13854 3.13909 -0.00645 0.00132 -3.13643 3.12847 -0.00928 0.00039 -3.13818 3.13140 -0.00717 0.00320 3.13930 -3.13253 0.00357 0.00158 3.14030 -3.13612 0.00260 -0.00578 3.14131 3.13198 -0.00412 -0.00222 -3.14094 3.13635 -0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002174 0.000318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663957e-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 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 5 7 3 4 22 6 23 24 8 25 26 6 27 28 29 30 9 31 32 9 10 11 12 14 13 15 13 16 17 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.4808 1.4786 1.4664 1.5489 1.5331 1.1238 1.5681 1.1039 1.1047 1.5275 1.1092 1.1073 1.5546 1.1051 1.1218 1.1031 1.1039 1.5272 1.1261 1.1075 1.3929 1.4601 1.4591 1.4418 1.432 1.4416 1.4325 1.4644 1.4285 1.4287 1.4002 1.0935 1.4 1.0938 1.4008 1.0937 1.4007 1.0937 1.4217 1.0956 1.4218 1.0956 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 4 2 2 2 6 6 23 2 2 2 8 8 25 1 1 1 6 6 27 3 3 3 5 5 29 1 1 1 9 9 31 4 4 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 7 7 3 4 22 4 22 22 6 23 24 23 24 24 8 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 9 10 10 8 11 11 12 14 14 13 15 15 13 16 16 12 17 17 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 106.3177 112.9315 115.9136 103.1367 108.7796 110.2934 116.4665 109.2942 108.7048 104.9637 111.4571 109.8494 112.3563 110.4283 107.7898 112.0562 108.8195 109.1741 109.6501 109.9574 107.0476 103.5326 110.9921 111.4138 113.0553 110.1683 107.7125 104.8977 110.2913 112.2588 110.5713 111.1828 107.6675 112.467 111.4234 108.3613 108.6237 109.3978 106.3733 120.8262 119.0263 120.1459 121.3739 118.0304 120.5932 120.464 120.8985 118.6307 120.3167 121.0298 118.6499 119.1981 118.5925 122.2094 119.1476 118.5783 122.2738 121.5962 119.5214 118.8773 121.5656 119.7303 118.7013 121.6754 119.8829 118.4409 121.6898 119.8687 118.4412 119.7104 120.1741 120.1151 119.7331 120.1627 120.104 119.7929 120.0656 120.1408 119.7831 120.0765 120.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 5 7 7 7 2 2 2 7 7 7 2 2 2 5 5 5 1 1 1 4 4 4 22 22 22 1 1 1 3 3 3 22 22 22 2 2 2 23 23 23 24 24 24 2 2 25 25 26 26 1 1 1 27 27 27 28 28 28 1 1 31 31 32 32 4 4 10 10 4 4 9 9 7 7 8 8 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 4 22 3 4 22 6 27 28 6 27 28 9 31 32 9 31 32 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 5 29 30 5 29 30 5 29 30 9 10 9 10 9 10 3 29 30 3 29 30 3 29 30 8 11 8 11 8 11 7 11 7 11 12 14 12 14 13 15 13 15 13 16 13 16 18 33 18 33 12 17 12 17 19 34 19 34 11 17 11 17 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 41.3365 165.5821 -75.2823 169.5276 -66.2268 52.9087 -39.9759 -161.5626 78.4036 -166.3893 72.0241 -48.0098 46.7067 -75.5348 167.767 169.7128 47.4713 -69.2269 -25.5601 -147.4363 93.1638 -144.6035 93.5203 -25.8796 91.7654 -30.1108 -149.5106 48.3123 -73.1143 170.3713 164.2532 42.8266 -73.6878 -71.8124 166.7611 50.2466 2.1255 121.2046 -118.732 123.4136 -117.5074 2.556 -116.2079 2.8711 122.9345 -15.7094 164.751 105.2383 -74.3013 -137.32 43.1404 22.1398 -96.7509 143.7049 142.3313 23.4406 -96.1036 -97.0996 144.0097 24.4655 -11.5019 169.0787 112.3094 -67.11 -131.9667 48.6139 -3.2201 176.1846 176.3143 -4.2809 -177.6366 3.3193 2.8206 -176.2236 -178.0373 2.6637 2.5385 -176.7605 0.4234 -179.5257 179.4889 -0.4602 179.384 0.2161 0.3227 -178.8452 0.7177 -179.4725 -179.9668 -0.157 179.431 0.044 0.1206 -179.2664 -2.1254 178.0722 177.8218 -1.9806 0.2154 179.8771 -179.732 -0.0703 0.0542 179.8301 179.8577 -0.3665 0.0753 -179.7048 179.2484 -0.5317 0.0236 -179.8038 179.4167 -0.4108 0.184 179.87 -179.4824 0.2036 0.0908 179.9279 -179.6882 0.1489 -0.3311 179.9831 179.4491 -0.2367 -0.13 -179.967 179.6975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 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1S|2S|40 H 1S|2S 1.15953 0.83066 0.83755 0.80514 0.89004 0.91553 1.17082 0.07966 0.11113 0.35348 1.17440 0.81402 0.73119 0.55904 0.89035 0.80892 0.87942 0.02533 0.03169 0.09415 1.17427 0.81417 0.72494 0.63142 0.85357 0.88938 0.92773 0.09022 0.14718 0.25186 1.17422 0.81405 0.72198 0.66387 0.87253 0.90238 0.91806 0.09920 0.19903 0.22166 1.17435 0.81418 0.73434 0.61670 0.78979 0.89696 0.93890 0.04372 0.12989 0.23689 1.17428 0.81423 0.72479 0.61660 0.89811 0.84139 0.92582 0.15703 0.07367 0.22920 1.17429 0.81407 0.72774 0.66845 0.83093 0.88587 0.93255 0.08087 0.15557 0.20652 1.17432 0.81367 0.74876 0.42058 0.90485 0.92845 0.77277 -0.12549 0.06709 0.20878 1.17430 0.81368 0.74759 0.42598 0.89785 0.92999 0.78292 -0.05905 0.14199 0.22097 1.17430 0.81370 0.75027 0.47145 0.92340 0.92650 0.77845 -0.27259 -0.10229 0.21866 1.17429 0.81370 0.74963 0.47213 0.92317 0.92616 0.78004 -0.27821 -0.09693 0.20951 1.17429 0.81370 0.75180 0.44913 0.93003 0.92049 0.77776 -0.14364 -0.06826 0.21469 1.17429 0.81370 0.75152 0.45092 0.92930 0.92038 0.77894 -0.14317 -0.05774 0.21222 1.17432 0.81394 0.75087 0.54426 0.95028 0.92422 0.76337 0.16721 0.07034 0.24948 1.17432 0.81394 0.75046 0.55014 0.94953 0.92394 0.76606 0.16811 0.06169 0.26013 1.17432 0.81395 0.75096 0.53567 0.93447 0.93851 0.76301 0.14225 0.07736 0.24575 1.17433 0.81395 0.75117 0.53412 0.93518 0.93813 0.76253 0.14782 0.07152 0.24560 1.17437 0.81406 0.75246 0.53572 0.92351 0.94505 0.75789 -0.02052 0.16179 0.24483 1.17437 0.81406 0.75273 0.53555 0.92321 0.94525 0.75752 -0.02353 0.15957 0.24256 1.17436 0.81407 0.75249 0.53239 0.93452 0.93279 0.75986 0.11551 0.02523 0.24389 1.17436 0.81407 0.75230 0.53098 0.93356 0.93347 0.76094 0.11304 0.03046 0.24423 0.51445 0.26576 0.51741 0.27168 0.51530 0.25686 0.50649 0.24680 0.51441 0.28300 0.51638 0.26435 0.51773 0.29281 0.51648 0.25880 0.51694 0.26337 0.51121 0.28467 0.51058 0.25936 0.52089 0.23700 0.52225 0.22119 0.52167 0.25221 0.52161 0.25215 0.51984 0.24792 0.51980 0.24866 0.51973 0.24689 0.51977 0.24627 1.0681 -0.0689 0.8682 1.3782 -107.3720 -110.6024 -129.8629 -0.1405 2.2303 -0.2397 8.5737 5.3434 -13.9171 -0.1405 2.2303 -0.2397 -54.2640 -1.7370 -1.9689 -23.4839 -0.8400 7.6294 4.7441 0.3138 -2.4918 1.0641 -5311.4105 -2698.0947 -203.4989 -6.1882 6.0200 -3.3179 -0.6913 12.7415 6.2698 -1349.3777 -1021.5606 -581.4602 -1.3349 -4.3882 1.7134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480845 0.000000 2.373746 1.548923 0.000000 2.450508 1.533088 2.620333 0.000000 1.478569 2.368422 2.475771 3.717680 0.000000 2.383021 2.472353 1.568134 3.810842 1.554630 0.000000 1.466395 2.456701 3.726357 2.971708 2.496302 3.750406 0.000000 2.829111 2.538207 3.940681 1.527528 4.278524 4.845020 2.547077 0.000000 2.488821 2.848349 4.332706 2.540536 3.837059 4.819897 1.527184 1.392945 0.000000 4.277814 3.880070 5.182236 2.574812 5.734941 6.228287 3.887702 1.460111 2.472861 0.000000 3.822738 4.287926 5.784520 3.886167 5.049793 6.186720 2.560384 2.477500 1.459089 2.870356 0.000000 5.178726 5.038839 6.446021 3.904332 6.620419 7.342516 4.417534 2.519017 2.891533 1.441820 2.505887 0.000000 4.995876 5.202851 6.701798 4.423174 6.330372 7.325487 3.892970 2.896580 2.516109 2.506699 1.441629 1.464450 0.000000 5.135715 4.437323 5.466120 2.939518 6.546711 6.735059 5.060326 2.515931 3.780954 1.431988 4.302018 2.471448 3.808749 0.000000 4.364322 5.126856 6.560518 5.055097 5.302169 6.659031 2.918299 3.785601 2.517100 4.302679 1.432482 3.808827 2.471954 5.734389 0.000000 6.554869 6.309422 7.648899 5.041647 8.010141 8.649805 5.844533 3.811403 4.318655 2.467980 3.828965 1.428519 2.532865 2.811650 5.003989 0.000000 6.260650 6.572045 8.083500 5.850129 7.517204 8.620817 5.026722 4.323893 3.809132 3.830294 2.467771 2.533789 1.428678 5.004554 2.811866 2.989028 0.000000 6.506860 5.833139 6.838756 4.338475 7.933117 8.129423 6.326292 3.805230 4.944012 2.472265 5.168206 2.857388 4.321705 1.400180 6.566890 2.441818 5.236475 0.000000 5.762201 6.498151 7.950948 6.323072 6.670479 8.051822 4.317040 4.948765 3.805343 5.168836 2.472183 4.321781 2.857465 6.566813 1.400012 5.235808 2.441658 7.178523 0.000000 7.122231 6.647614 7.825455 5.225051 8.585016 8.998854 6.658984 4.315134 5.161527 2.855081 4.976072 2.470742 3.818636 2.440241 6.257276 1.400826 4.389761 1.421666 6.601747 0.000000 6.586942 7.125605 8.630950 6.660588 7.671411 8.943504 5.206224 5.166781 4.314105 4.977177 2.855058 3.819244 2.470921 6.257634 2.440471 4.389528 1.400673 6.602185 1.421774 5.790254 0.000000 2.147146 1.123814 2.193728 2.172179 2.755106 2.987561 2.679759 2.878054 3.050553 4.135475 4.346754 5.180779 5.261480 4.751590 5.096324 6.442835 6.564638 6.095019 6.420755 6.834239 7.063004 0.000000 3.297475 2.206509 1.103894 3.171850 3.269525 2.234836 4.521407 4.548758 5.044626 5.684534 6.470459 6.982757 7.320059 5.825776 7.272339 8.121658 8.700896 7.149499 8.643427 8.203328 9.286981 2.386730 0.000000 2.904280 2.186653 1.104677 2.682353 3.200144 2.211021 4.276919 4.097748 4.690998 5.186166 6.141646 6.520048 6.932900 5.268501 7.031431 7.628655 8.341069 6.590411 8.404713 7.669743 8.989734 3.061491 1.784387 0.000000 2.796136 2.162794 2.748118 1.109160 3.997676 3.894306 3.528967 2.168654 3.164383 2.967518 4.462501 4.310124 4.928409 3.072506 5.633019 5.338084 6.342091 4.403837 6.884108 5.388063 7.188880 3.078840 3.444725 2.365533 0.000000 3.403564 2.166000 2.982418 1.107292 4.523980 4.399838 3.900483 2.171191 3.347396 2.758024 4.563911 4.144995 4.887728 2.701354 5.797893 5.092721 6.289168 4.016194 6.998680 5.054169 7.210021 2.428548 3.163355 3.033974 1.782258 0.000000 2.139656 3.333607 3.388917 4.518946 1.105103 2.232432 2.879397 4.917156 4.303500 6.345174 5.361363 7.116969 6.695385 7.227599 5.416567 8.513582 7.789619 8.587574 6.722475 9.164291 7.812364 3.810805 4.253045 3.914180 4.641860 5.429882 0.000000 2.157685 2.796958 3.049030 4.237896 1.121753 2.208559 2.717148 4.677769 4.102381 6.124694 5.187491 6.917986 6.512845 7.010938 5.279876 8.323236 7.622529 8.382845 6.599561 8.968645 7.670575 2.721923 3.556375 3.979177 4.745493 4.911817 1.798301 0.000000 2.952629 3.231006 2.208088 4.336160 2.199740 1.103101 4.347674 5.383049 5.390930 6.715741 6.741261 7.841392 7.856475 7.154290 7.210920 9.117536 9.149045 8.523240 8.590241 9.423502 9.477318 3.949924 2.950944 2.336829 4.140174 4.993494 2.411277 3.059298 0.000000 3.286152 3.232156 2.233622 4.658021 2.208103 1.103901 4.522974 5.715386 5.656970 7.098449 6.990043 8.208783 8.160000 7.585069 7.376495 9.520051 9.431422 8.976335 8.752803 9.864171 9.699241 3.436704 2.406596 2.981792 4.850221 5.094307 2.830271 2.381614 1.781731 0.000000 2.150553 2.875818 4.115043 3.622179 2.711609 4.037473 1.126148 3.215504 2.167709 4.488929 2.888980 4.906970 4.244676 5.686149 2.940503 6.319835 5.243725 6.922615 4.263439 7.194342 5.263904 2.652290 4.717239 4.875727 4.372592 4.364292 3.183305 2.445474 4.811315 4.576555 0.000000 2.097649 3.389665 4.471009 3.854120 2.817909 4.212051 1.107529 3.321569 2.163891 4.534736 2.762444 4.867843 4.140444 5.760236 2.728402 6.266736 5.096400 6.961663 4.042875 7.179591 5.070441 3.735497 5.367883 4.918453 4.198265 4.863681 2.760903 3.130780 4.610488 5.010030 1.788299 0.000000 4.933173 4.033868 4.811455 2.543167 6.247429 6.192207 5.167923 2.737233 4.121692 2.188466 4.938715 3.463978 4.690718 1.093466 6.352985 3.904955 5.971914 2.152898 7.325386 3.426047 7.161315 4.434107 5.090344 4.503063 2.518189 2.097566 6.986988 6.769774 6.570370 7.009978 5.817852 5.935638 0.000000 3.954388 4.915124 6.234404 5.162209 4.636256 6.096663 2.523992 4.129120 2.743559 4.942237 2.191454 4.692915 3.466118 6.356029 1.093802 5.973159 3.905502 7.328151 2.151108 7.163102 3.425315 4.871068 6.965522 6.793769 5.739049 5.981845 4.644762 4.528514 6.647274 6.742302 2.376060 2.144221 6.833113 0.000000 7.343911 7.218373 8.609107 6.028313 8.776395 9.530193 6.481628 4.702503 4.980445 3.463651 4.198530 2.189436 2.769309 3.905108 5.149367 1.093686 2.659599 3.424422 5.082679 2.148897 4.000072 7.305385 9.104463 8.629465 6.346258 6.128009 9.217244 9.039883 10.004649 10.396640 6.889639 6.796316 4.998280 6.198154 0.000000 7.176121 7.367482 8.865217 6.490240 8.486389 9.514277 6.014874 4.985447 4.699719 4.200021 3.463397 2.770532 2.189450 5.150202 3.905359 2.660118 1.093715 5.083677 3.424360 4.000736 2.148787 7.364884 9.443510 9.056387 6.934461 6.813105 8.792813 8.619332 10.030360 10.340965 6.260371 6.127568 6.197757 4.998852 1.967516 0.000000 7.254027 6.456069 7.287752 4.952939 8.636791 8.665578 7.226216 4.683245 5.911210 3.462801 6.235001 3.952919 5.417213 2.168587 7.643777 3.434360 6.308843 1.095551 8.273906 2.187303 7.683580 6.742584 7.508359 6.936657 4.901985 4.480547 9.323298 9.122245 9.013643 9.485795 7.836639 7.891915 2.478947 8.377347 4.325735 6.094070 0.000000 6.380104 7.236826 8.635645 7.221159 7.108682 8.570785 4.930467 5.915883 4.684059 6.235682 3.462814 5.417329 3.953022 7.643785 2.168325 6.308212 3.434161 8.273972 1.095563 7.683185 2.187290 7.123466 9.334911 9.145505 7.784151 7.932924 7.048489 6.951606 9.097950 9.208431 4.750570 4.514791 8.374579 2.475816 6.093079 4.325630 9.369320 0.000000 8.215589 7.726815 8.875212 6.290229 9.679397 10.074852 7.738100 5.410601 6.232091 3.950551 5.951163 3.459883 4.699088 3.433145 7.168163 2.167943 5.034256 2.187513 7.372785 1.095471 6.417904 7.899297 9.222776 8.684339 6.413082 6.063441 10.251144 10.061485 10.483674 10.938019 8.258719 8.231166 4.329228 8.120027 2.470557 4.437092 2.521416 8.429750 0.000000 7.665633 8.217580 9.724503 7.740291 8.716990 10.016333 6.270828 6.237389 5.409545 5.952443 3.950502 4.699949 3.460085 7.168759 3.433244 5.034395 2.167900 7.373522 2.187582 6.418268 1.095445 8.130436 10.373187 10.083528 8.257714 8.261663 8.818492 8.684952 10.544397 10.759278 6.282761 6.081444 8.118676 4.327794 4.436849 2.470589 8.430471 2.521321 6.906798 0.000000 0.4695654 0.2423647 0.1615957 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 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 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= 13530 NPrTT= 69133 LenC2= 12117 LenP2D= 39205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.82D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.865433242283 -826.977510198999 -0.112076956716 -827.147578559035 -0.170068360035 -827.148201861456 -0.000623302421 -827.157711218197 -0.009509356741 -827.158387952098 -0.000676733901 -827.158415918159 -0.000027966061 -827.158419504290 -0.000003586131 -827.158228224260 0.000191280030 -827.158238954254 -0.000010729994 -827.158235970602 0.000002983652 -827.158239406729 -0.000003436127 -827.158239494195 -0.000000087466 -827.158239494438 -0.000000000243 -827.158239494499 -0.000000000061 -827.158239494532 -0.000000000033 -827.158239494515 0.000000000017 -827.158239495 17 8.234348634607e+02 -5.072741568009e+03 1.846091486140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20219703e-01 -2.70976292e-02 3.41581034e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001421256 -0.001492616 0.021149551 -0.000251657 0.001733812 -0.010520103 -0.003745755 0.003850078 -0.001811933 0.008021865 0.003660655 0.001187642 -0.005894167 -0.000371747 -0.015363158 0.010115618 -0.002029136 -0.000913779 0.010106720 0.004422992 -0.017890830 -0.004452540 0.018916829 0.000721120 -0.002131301 -0.019403338 -0.000162097 0.010769341 -0.000660020 -0.000698645 0.010827185 0.000863477 0.000374963 -0.011500601 -0.007783264 0.000450204 -0.011576652 0.007699512 0.000301983 0.012981884 -0.001173636 -0.000233403 0.012098685 0.001773962 -0.000687098 -0.002819239 -0.012240899 0.000358548 -0.003412700 0.011790589 -0.000220769 -0.006857624 0.009964546 -0.000168378 -0.006239747 -0.010362667 0.000401270 -0.005878884 0.010832104 -0.000042660 -0.005490227 -0.010730072 0.000414811 -0.000583041 -0.002601277 -0.000800289 -0.000067370 0.001535478 0.002971713 -0.002708232 -0.000663994 -0.001562366 0.003268367 -0.000834328 0.003032950 -0.000030936 -0.001915689 0.001326925 0.001841960 -0.001755233 0.002817609 -0.003060244 -0.002250822 0.005392972 0.001048389 0.000348873 -0.000263344 0.000381444 -0.001082264 0.001662247 0.003095623 -0.001554259 0.003239168 -0.000838744 0.001491569 0.005644229 0.000125474 0.002017782 -0.000841172 0.002550258 -0.001852819 0.000347195 -0.001808882 0.002733342 -0.000033825 -0.001538061 -0.002808794 0.000165589 0.000629350 0.004876779 -0.000113701 0.000788532 -0.004765943 0.000059197 -0.004595872 0.001841494 0.000084079 -0.004589474 -0.002021058 0.000223582 0.021149551 0.006058672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.166425256789 -827.166425592559 -0.000000335770 -827.166428557805 -0.000002965246 -827.166426242655 0.000002315150 -827.166422559011 0.000003683645 -827.166418917360 0.000003641650 -827.166449982146 -0.000031064786 -827.166457430697 -0.000007448551 -827.166457407830 0.000000022867 -827.166457439282 -0.000000031453 -827.166457440723 -0.000000001441 -827.166457441182 -0.000000000459 -827.166457441224 -0.000000000042 -827.166457441224 0.000000000000 -827.166457441 14 8.228110780825e+02 -5.050503011318e+03 1.835283578339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983823 -9.922808 -9.922216 -9.915537 -9.914253 -9.913987 -9.913513 -9.912462 -9.911136 -9.910766 -9.904108 -9.903611 -9.903567 -9.903302 -9.902616 -9.902284 -9.901751 -9.900676 -9.895181 -9.893824 -9.891840 -0.855517 -0.799204 -0.767666 -0.743278 -0.714752 -0.705219 -0.688286 -0.677283 -0.652093 -0.645349 -0.620732 -0.591308 -0.564687 -0.550382 -0.538119 -0.523374 -0.520041 -0.496850 -0.476551 -0.463737 -0.441015 -0.430504 -0.425742 -0.417837 -0.413443 -0.403417 -0.393758 -0.379534 -0.378313 -0.373958 -0.369712 -0.361089 -0.355374 -0.350860 -0.346430 -0.327632 -0.324361 -0.317359 -0.314169 -0.310745 -0.304822 -0.300962 -0.293897 -0.279331 -0.273862 -0.272146 -0.262930 -0.249041 -0.230646 -0.200079 -0.186373 -0.162843 -0.064853 -0.061495 -0.026242 0.000114 0.034943 0.071933 0.082816 0.090442 0.090536 0.097242 0.101900 0.112302 0.117397 0.118723 0.126536 0.131017 0.131526 0.133789 0.139258 0.144144 0.148777 0.155623 0.161083 0.168379 0.175451 0.183462 0.186330 0.194381 0.206614 0.208652 0.212908 0.214438 0.215851 0.218917 0.226767 0.236206 0.246981 0.251494 0.262383 0.265320 0.267085 0.273097 0.278139 0.278607 0.285035 0.291124 0.292323 0.295625 0.300235 0.304102 0.312875 0.321952 0.323872 0.329550 0.339876 0.342344 0.347315 0.353056 0.354336 0.360727 0.367539 0.373454 0.374988 0.378198 0.381430 0.386044 0.387827 0.392906 0.399196 0.406325 0.412390 0.421357 0.424633 0.425955 0.430802 0.437002 0.438218 0.444628 0.459799 0.470865 0.476801 0.482797 0.486280 0.497248 0.498131 0.508398 0.512953 0.544414 0.551040 0.557274 0.567681 0.576291 0.587209 0.598812 0.604844 0.615654 0.617939 0.625652 0.631036 0.645173 0.661070 0.672410 0.680325 0.691064 0.708374 0.746293 0.754786 0.803008 0.830244 0.834261 0.857827 0.874935 0.891196 0.898431 0.929567 0.943085 0.958138 0.960944 0.962833 0.976861 0.986475 0.997363 1.002977 1.005359 1.019112 1.024543 1.039078 1.045554 1.055183 1.087367 1.108278 1.116758 1.121515 1.155493 1.157296 1.175225 1.186773 1.205572 1.210983 1.217941 1.233953 1.250138 1.265819 1.282414 1.306359 1.324863 1.365755 1.409637 1.442006 1.457953 1.504712 1.522389 1.579760 1.649265 22.287802 22.464557 22.508346 22.531776 22.571359 22.585124 22.597292 22.612518 22.636761 22.645387 22.663407 22.678632 22.695297 22.702270 22.715892 22.749245 22.768032 22.793856 22.805185 22.856605 31.575442 22.047637 15.956555 15.958091 15.958156 15.953589 15.952489 15.953130 15.953111 15.952939 15.953589 15.954991 15.954819 15.955281 15.955368 15.954082 15.954082 15.953874 15.953827 15.955207 15.958167 15.957272 1.654406 1.476318 1.490069 1.494513 1.470897 1.544512 1.522661 1.578068 1.665307 1.644986 1.543090 1.405862 1.540515 1.563217 1.428630 1.449682 1.382607 1.455990 1.062454 1.271158 1.221308 1.135455 1.347068 1.283310 1.211910 1.110136 0.958274 1.300758 1.407885 1.279640 1.348960 1.370797 1.234838 1.100200 1.023803 1.249982 1.315775 1.337262 1.043885 1.439594 1.443095 1.310274 1.422726 1.379237 1.336985 1.524340 1.106531 1.117274 1.161403 1.218391 1.231549 1.641699 1.418800 1.370208 1.410547 1.486521 1.586500 1.160741 1.144724 1.311992 1.558485 1.229769 1.192881 1.096729 1.277058 1.367123 1.232587 1.313038 1.230946 1.113068 1.257335 1.250326 1.297984 1.508190 1.516505 1.149528 1.269292 1.253026 1.349648 1.506602 1.486543 1.433515 1.357405 1.323366 1.418006 1.167478 1.435872 1.328758 1.383926 1.586068 1.326230 1.340935 1.278690 1.264381 1.280210 1.773366 1.690880 1.381466 1.504775 1.537080 1.781616 1.672783 1.415104 1.499452 1.599824 1.571373 1.804900 1.588951 1.460525 1.558479 1.710226 1.607808 1.826862 1.625344 1.819600 1.782865 1.548333 1.931577 2.080515 1.763840 1.813612 2.237463 1.766057 2.097255 2.142299 1.957250 2.349949 2.270063 2.224789 1.660460 1.816353 2.057963 2.249839 1.640952 1.906408 1.890155 2.187715 1.796407 2.098459 2.394037 2.196485 1.892017 2.350613 2.140184 1.924008 1.895273 2.232050 3.042752 1.836056 2.159323 2.146126 2.001041 2.544604 3.135629 2.674489 2.081767 2.345738 2.563867 2.482689 2.282767 2.409793 2.359258 2.650820 2.642996 2.436836 2.832580 2.775477 2.917878 2.872844 2.969570 2.943030 2.985899 3.017848 2.847938 2.909399 2.887661 2.822797 2.809949 2.794963 2.737123 2.622607 2.569082 2.730404 2.712391 2.630969 2.582815 2.749593 2.647236 2.604037 3.017060 2.896154 2.860154 2.838932 2.838291 3.050687 3.074425 3.022505 3.181700 2.895500 2.849775 2.941666 3.099832 2.922264 2.974481 3.119535 3.713570 57.411765 57.405866 57.411333 57.412626 57.404467 57.411919 57.402530 57.400406 57.410389 57.405808 57.400444 57.398755 57.379053 57.406483 57.393161 57.398309 57.398558 57.385210 57.389470 57.390395 80.072691 8.228110780825D+02 PT7231.900S Mon Mar 5 03:13:25 2018 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.153535 -0.008501 -0.504732 -0.586977 -0.375726 -0.455124 -0.476866 0.086224 -0.076222 0.318162 0.326508 0.180012 0.169652 -0.408291 -0.418334 -0.376249 -0.374344 -0.289148 -0.281286 -0.285105 -0.287415 0.219790 0.210915 0.227832 0.246710 0.202589 0.219273 0.189460 0.224711 0.219682 0.204119 0.230056 0.242113 0.256565 0.226118 0.226243 0.232236 0.231540 0.233378 0.233966 0.00000 -9.91399 -9.91351 -9.91246 -9.91114 -9.91077 -9.90411 -9.90361 -9.90357 -9.90330 -9.90262 -9.90228 -9.90175 -9.90068 -9.89518 -9.89382 -9.89184 -0.85552 -0.79920 -0.76767 -0.74328 -0.71475 -0.70522 -0.68829 -0.67728 -0.65209 -0.64535 -0.62073 -0.59131 -0.56469 -0.55038 -0.53812 -0.52337 -0.52004 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 1.15941 0.83078 0.83180 0.77305 0.90053 0.92863 1.18471 0.07114 0.09509 0.34621 1.17438 0.81401 0.73020 0.55431 0.88911 0.81661 0.87977 0.01398 0.02364 0.12254 1.17430 0.81418 0.72488 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0.76198 0.15759 0.06080 0.26420 1.17435 0.81398 0.75040 0.55044 0.93153 0.92870 0.76014 0.14362 0.08333 0.24965 1.17435 0.81398 0.75052 0.54983 0.93252 0.92800 0.75965 0.14953 0.07528 0.25005 1.17440 0.81408 0.75220 0.54753 0.91559 0.93906 0.75363 -0.01794 0.15561 0.24774 1.17440 0.81408 0.75248 0.54669 0.91545 0.93940 0.75331 -0.01753 0.15399 0.24625 1.17440 0.81410 0.75271 0.53870 0.92948 0.92276 0.75613 0.11116 0.02385 0.24810 1.17440 0.81410 0.75255 0.53838 0.92855 0.92352 0.75665 0.10680 0.02987 0.24836 0.51437 0.26774 0.51579 0.27812 0.51535 0.25959 0.50903 0.25462 0.51250 0.27856 0.51699 0.25824 0.51219 0.31261 0.51590 0.25872 0.51517 0.27569 0.50664 0.30305 0.51391 0.24790 0.52001 0.22770 0.52008 0.22847 0.51996 0.25145 0.51993 0.25133 0.51649 0.25541 0.51647 0.25569 0.51638 0.25508 0.51636 0.25490 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.121372 -0.018544 -0.489599 -0.580157 -0.382829 -0.436099 -0.482933 0.038794 -0.049264 0.287803 0.287191 0.205092 0.202507 -0.406327 -0.411026 -0.386128 -0.383732 -0.281879 -0.278513 -0.271384 -0.273195 0.217893 0.206086 0.225057 0.236352 0.208942 0.224768 0.175200 0.225374 0.209137 0.190307 0.238190 0.252287 0.251446 0.228590 0.228741 0.228103 0.227846 0.228538 0.228735 0.00000 4.13369799e-01 -2.81186883e-02 2.95884052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0507 -0.0715 0.7521 1.2941 -107.3573 -110.3039 -130.5225 -0.2101 2.3715 -0.1214 8.7039 5.7573 -14.4613 -0.2101 2.3715 -0.1214 -57.9530 -1.8756 -1.8812 -23.4311 -1.8052 4.0433 5.9043 0.6737 -3.7492 2.7337 -5375.1225 -2746.5149 -205.5619 -11.5751 6.5394 -4.4469 -1.7069 -8.5940 10.4026 -1368.9509 -1038.7967 -595.4075 0.3542 -8.7254 2.4094 0 -827.1664574 4.416E-9 6.231E-6 6.4711732,4.280431,-10.7516042,-0.1562155,1.763141,-0.0902271 C01 [X(C20H19N1)] 0.4133698 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0.000000487 0.000001813 -0.000007118 0.000002244 0.000000090 -0.000008290 -0.000003599 -0.000004416 -0.000004700 0.000001755 0.000006274 0.000009847 -0.000001453 -0.000000743 -0.000007750 -0.000002080 0.000001522 -0.000006046 -0.000002699 -0.000001833 0.000004497 0.000001439 0.000000623 -0.000003578 0.000001941 -0.000000622 0.000000111 0.000002799 -0.000001525 0.000002796 -0.000004251 -0.000000848 0.000005687 0.000000568 -0.000000500 -0.000005255 -0.000000278 0.000000576 0.000003336 0.000002098 -0.000002786 -0.000000063 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000265522 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3631.inp" -scrdir="/scratch/" chk=000265522-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 000265522 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000032 0.000007 0.005119 0.001001 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.904011e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.2419200315 248 580 248 73 73 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480844 0.000000 2.373746 1.548923 0.000000 2.450508 1.533089 2.620334 0.000000 1.478570 2.368422 2.475771 3.717680 0.000000 2.383021 2.472353 1.568134 3.810842 1.554630 0.000000 1.466395 2.456701 3.726357 2.971708 2.496302 3.750406 0.000000 2.829111 2.538207 3.940682 1.527528 4.278525 4.845021 2.547078 0.000000 2.488820 2.848348 4.332706 2.540536 3.837059 4.819897 1.527184 1.392946 0.000000 4.277814 3.880070 5.182236 2.574812 5.734941 6.228287 3.887703 1.460111 2.472861 0.000000 3.822739 4.287927 5.784521 3.886167 5.049794 6.186721 2.560384 2.477500 1.459090 2.870356 0.000000 5.178726 5.038840 6.446021 3.904332 6.620419 7.342516 4.417534 2.519017 2.891533 1.441819 2.505886 0.000000 4.995876 5.202851 6.701797 4.423174 6.330372 7.325487 3.892970 2.896579 2.516109 2.506699 1.441628 1.464450 0.000000 5.135714 4.437323 5.466120 2.939518 6.546711 6.735059 5.060326 2.515930 3.780954 1.431988 4.302018 2.471449 3.808749 0.000000 4.364323 5.126857 6.560518 5.055098 5.302169 6.659031 2.918300 3.785601 2.517100 4.302679 1.432482 3.808827 2.471954 5.734389 0.000000 6.554869 6.309422 7.648899 5.041647 8.010141 8.649805 5.844533 3.811402 4.318655 2.467980 3.828964 1.428519 2.532865 2.811650 5.003989 0.000000 6.260649 6.572045 8.083499 5.850129 7.517204 8.620817 5.026721 4.323892 3.809132 3.830293 2.467770 2.533789 1.428678 5.004554 2.811865 2.989028 0.000000 6.506860 5.833139 6.838756 4.338475 7.933117 8.129423 6.326293 3.805229 4.944013 2.472265 5.168206 2.857388 4.321705 1.400181 6.566890 2.441818 5.236475 0.000000 5.762201 6.498151 7.950948 6.323072 6.670480 8.051822 4.317040 4.948765 3.805343 5.168836 2.472182 4.321780 2.857465 6.566812 1.400012 5.235808 2.441658 7.178523 0.000000 7.122230 6.647614 7.825454 5.225050 8.585016 8.998854 6.658984 4.315133 5.161527 2.855081 4.976071 2.470742 3.818635 2.440241 6.257276 1.400826 4.389761 1.421666 6.601747 0.000000 6.586942 7.125605 8.630950 6.660588 7.671411 8.943504 5.206224 5.166780 4.314105 4.977176 2.855058 3.819244 2.470921 6.257634 2.440470 4.389528 1.400673 6.602185 1.421774 5.790254 0.000000 2.147146 1.123813 2.193727 2.172179 2.755106 2.987561 2.679758 2.878054 3.050552 4.135475 4.346755 5.180779 5.261480 4.751589 5.096325 6.442835 6.564637 6.095019 6.420755 6.834238 7.063004 0.000000 3.297474 2.206509 1.103894 3.171851 3.269525 2.234836 4.521407 4.548758 5.044626 5.684534 6.470460 6.982757 7.320058 5.825776 7.272339 8.121658 8.700896 7.149500 8.643426 8.203328 9.286981 2.386730 0.000000 2.904280 2.186653 1.104678 2.682353 3.200144 2.211022 4.276919 4.097748 4.690997 5.186166 6.141646 6.520048 6.932899 5.268500 7.031432 7.628655 8.341069 6.590410 8.404713 7.669742 8.989734 3.061490 1.784388 0.000000 2.796136 2.162794 2.748118 1.109160 3.997676 3.894307 3.528968 2.168654 3.164382 2.967518 4.462501 4.310124 4.928408 3.072506 5.633019 5.338083 6.342091 4.403837 6.884108 5.388062 7.188880 3.078839 3.444725 2.365533 0.000000 3.403564 2.166001 2.982419 1.107292 4.523980 4.399838 3.900483 2.171191 3.347396 2.758025 4.563911 4.144995 4.887728 2.701353 5.797894 5.092720 6.289168 4.016194 6.998680 5.054168 7.210021 2.428548 3.163355 3.033974 1.782257 0.000000 2.139656 3.333607 3.388917 4.518946 1.105103 2.232432 2.879397 4.917156 4.303500 6.345174 5.361363 7.116968 6.695384 7.227598 5.416566 8.513582 7.789618 8.587573 6.722475 9.164290 7.812363 3.810805 4.253045 3.914180 4.641860 5.429882 0.000000 2.157685 2.796957 3.049030 4.237896 1.121753 2.208558 2.717148 4.677769 4.102381 6.124694 5.187492 6.917987 6.512845 7.010938 5.279876 8.323236 7.622529 8.382845 6.599562 8.968645 7.670576 2.721923 3.556374 3.979177 4.745492 4.911817 1.798301 0.000000 2.952629 3.231007 2.208088 4.336161 2.199739 1.103102 4.347674 5.383049 5.390930 6.715742 6.741261 7.841392 7.856475 7.154290 7.210920 9.117536 9.149045 8.523240 8.590241 9.423501 9.477318 3.949924 2.950944 2.336830 4.140175 4.993495 2.411277 3.059298 0.000000 3.286153 3.232156 2.233621 4.658022 2.208104 1.103900 4.522975 5.715387 5.656970 7.098450 6.990044 8.208783 8.160000 7.585068 7.376496 9.520051 9.431422 8.976335 8.752804 9.864170 9.699241 3.436704 2.406595 2.981792 4.850221 5.094308 2.830271 2.381614 1.781731 0.000000 2.150553 2.875818 4.115043 3.622179 2.711609 4.037473 1.126147 3.215504 2.167709 4.488929 2.888980 4.906969 4.244675 5.686148 2.940502 6.319835 5.243725 6.922615 4.263439 7.194341 5.263904 2.652291 4.717239 4.875728 4.372591 4.364292 3.183304 2.445474 4.811315 4.576556 0.000000 2.097650 3.389665 4.471010 3.854121 2.817909 4.212052 1.107530 3.321569 2.163891 4.534735 2.762444 4.867842 4.140444 5.760236 2.728402 6.266736 5.096399 6.961663 4.042874 7.179590 5.070441 3.735498 5.367883 4.918453 4.198265 4.863682 2.760903 3.130781 4.610488 5.010031 1.788299 0.000000 4.933173 4.033869 4.811456 2.543167 6.247430 6.192208 5.167924 2.737233 4.121693 2.188466 4.938715 3.463978 4.690718 1.093466 6.352985 3.904955 5.971914 2.152898 7.325386 3.426047 7.161315 4.434107 5.090344 4.503062 2.518189 2.097566 6.986988 6.769775 6.570370 7.009978 5.817853 5.935639 0.000000 3.954388 4.915124 6.234404 5.162209 4.636256 6.096663 2.523992 4.129121 2.743559 4.942238 2.191455 4.692916 3.466119 6.356029 1.093803 5.973160 3.905502 7.328152 2.151108 7.163102 3.425315 4.871068 6.965522 6.793769 5.739049 5.981845 4.644761 4.528515 6.647273 6.742302 2.376060 2.144221 6.833114 0.000000 7.343910 7.218373 8.609107 6.028312 8.776395 9.530193 6.481628 4.702502 4.980445 3.463651 4.198530 2.189436 2.769309 3.905108 5.149368 1.093685 2.659599 3.424422 5.082679 2.148897 4.000072 7.305384 9.104462 8.629465 6.346257 6.128009 9.217244 9.039883 10.004649 10.396640 6.889638 6.796315 4.998279 6.198155 0.000000 7.176122 7.367482 8.865217 6.490240 8.486389 9.514277 6.014874 4.985447 4.699720 4.200021 3.463396 2.770532 2.189451 5.150202 3.905359 2.660118 1.093715 5.083677 3.424360 4.000735 2.148787 7.364884 9.443510 9.056387 6.934460 6.813105 8.792813 8.619333 10.030360 10.340966 6.260371 6.127568 6.197757 4.998853 1.967516 0.000000 7.254027 6.456070 7.287753 4.952940 8.636792 8.665578 7.226217 4.683245 5.911210 3.462802 6.235001 3.952920 5.417214 2.168588 7.643778 3.434360 6.308843 1.095551 8.273906 2.187302 7.683580 6.742584 7.508360 6.936657 4.901985 4.480547 9.323298 9.122245 9.013644 9.485795 7.836639 7.891915 2.478947 8.377347 4.325734 6.094070 0.000000 6.380104 7.236825 8.635644 7.221159 7.108682 8.570784 4.930466 5.915883 4.684059 6.235681 3.462813 5.417328 3.953022 7.643784 2.168324 6.308212 3.434161 8.273972 1.095563 7.683184 2.187290 7.123466 9.334911 9.145505 7.784150 7.932924 7.048489 6.951606 9.097949 9.208431 4.750569 4.514791 8.374579 2.475816 6.093078 4.325630 9.369320 0.000000 8.215590 7.726816 8.875213 6.290229 9.679398 10.074853 7.738101 5.410601 6.232091 3.950551 5.951163 3.459884 4.699088 3.433146 7.168163 2.167943 5.034256 2.187513 7.372784 1.095472 6.417904 7.899297 9.222777 8.684339 6.413081 6.063441 10.251143 10.061485 10.483675 10.938019 8.258719 8.231166 4.329228 8.120027 2.470557 4.437091 2.521416 8.429750 0.000000 7.665634 8.217580 9.724503 7.740292 8.716991 10.016333 6.270828 6.237389 5.409545 5.952443 3.950501 4.699950 3.460086 7.168759 3.433244 5.034395 2.167901 7.373523 2.187582 6.418269 1.095446 8.130437 10.373187 10.083528 8.257714 8.261664 8.818492 8.684952 10.544398 10.759278 6.282761 6.081444 8.118677 4.327794 4.436850 2.470590 8.430471 2.521321 6.906798 0.000000 C20H19N 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 0 254.22069999999985 AuxInfo=1/0/N:20,21,18,19,6,3,16,17,14,15,5,4,7,2,12,13,10,11,8,9,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:40NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3s5;s1;s4;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4695654 0.2423648 0.1615957 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= 13530 NPrTT= 69133 LenC2= 12117 LenP2D= 39205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.82D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.888447505505 -826.991016489413 -0.102568983908 -827.154923077133 -0.163906587719 -827.155136045154 -0.000212968021 -827.165476735519 -0.010340690365 -827.166391117611 -0.000914382092 -827.166421266712 -0.000030149101 -827.166425630674 -0.000004363963 -827.166448415569 -0.000022784894 -827.166458861498 -0.000010445930 -827.166455342771 0.000003518727 -827.166459342810 -0.000004000039 -827.166459462665 -0.000000119855 -827.166459462980 -0.000000000315 -827.166459463077 -0.000000000098 -827.166459463100 -0.000000000022 -827.166459463188 -0.000000000088 -827.166459463 17 8.228110700642e+02 -5.050503059634e+03 1.835283610076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 8.78D+02 2.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.67D+02 2.79D+00. 120 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.06D-01 7.45D-02. 120 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.08D-04 1.23D-03. 75 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.48D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.51D-12 9.24D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.69D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.282 -1.082 298.615 -0.149 1.399 107.699 492.800 -3.275 641.960 0.205 4.825 185.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5732.600S Mon Mar 5 03:37:37 2018 -13.98382 -9.92281 -9.92222 -9.91554 -9.91425 -9.91399 -9.91351 -9.91246 -9.91114 -9.91077 -9.90411 -9.90361 -9.90357 -9.90330 -9.90262 -9.90228 -9.90175 -9.90068 -9.89518 -9.89382 -9.89184 -0.85552 -0.79920 -0.76767 -0.74328 -0.71475 -0.70522 -0.68829 -0.67728 -0.65209 -0.64535 -0.62073 -0.59131 -0.56469 -0.55038 -0.53812 -0.52337 -0.52004 -0.49685 -0.47655 -0.46374 -0.44101 -0.43050 -0.42574 -0.41784 -0.41344 -0.40342 -0.39376 -0.37953 -0.37831 -0.37396 -0.36971 -0.36109 -0.35537 -0.35086 -0.34643 -0.32763 -0.32436 -0.31736 -0.31417 -0.31074 -0.30482 -0.30096 -0.29390 -0.27933 -0.27386 -0.27215 -0.26293 -0.24904 -0.23065 -0.20008 -0.18637 -0.16284 -0.06485 -0.06149 -0.02624 0.00011 0.03494 0.07193 0.08282 0.09044 0.09054 0.09724 0.10190 0.11230 0.11740 0.11872 0.12654 0.13102 0.13153 0.13379 0.13926 0.14414 0.14878 0.15562 0.16108 0.16838 0.17545 0.18346 0.18633 0.19438 0.20661 0.20865 0.21291 0.21444 0.21585 0.21892 0.22677 0.23621 0.24698 0.25149 0.26238 0.26532 0.26709 0.27310 0.27814 0.27861 0.28504 0.29113 0.29232 0.29563 0.30024 0.30410 0.31287 0.32195 0.32387 0.32955 0.33988 0.34234 0.34732 0.35306 0.35434 0.36073 0.36754 0.37345 0.37499 0.37820 0.38143 0.38604 0.38783 0.39291 0.39920 0.40633 0.41239 0.42136 0.42463 0.42596 0.43080 0.43700 0.43822 0.44463 0.45980 0.47086 0.47680 0.48280 0.48628 0.49725 0.49813 0.50840 0.51295 0.54441 0.55104 0.55727 0.56768 0.57629 0.58721 0.59881 0.60484 0.61565 0.61794 0.62565 0.63104 0.64517 0.66107 0.67241 0.68032 0.69106 0.70837 0.74629 0.75479 0.80301 0.83024 0.83426 0.85783 0.87493 0.89120 0.89843 0.92957 0.94308 0.95814 0.96094 0.96283 0.97686 0.98648 0.99736 1.00298 1.00536 1.01911 1.02454 1.03908 1.04555 1.05518 1.08737 1.10828 1.11676 1.12152 1.15549 1.15730 1.17522 1.18677 1.20557 1.21098 1.21794 1.23395 1.25014 1.26582 1.28241 1.30636 1.32486 1.36576 1.40964 1.44201 1.45795 1.50471 1.52239 1.57976 1.64926 22.28780 22.46456 22.50835 22.53178 22.57136 22.58512 22.59729 22.61252 22.63676 22.64539 22.66341 22.67863 22.69530 22.70227 22.71589 22.74925 22.76803 22.79386 22.80519 22.85660 31.57544 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.121370 -0.018555 -0.489602 -0.580158 -0.382831 -0.436095 -0.482929 0.038793 -0.049263 0.287805 0.287192 0.205094 0.202505 -0.406330 -0.411028 -0.386126 -0.383730 -0.281880 -0.278514 -0.271384 -0.273196 0.217899 0.206088 0.225058 0.236351 0.208941 0.224767 0.175203 0.225374 0.209137 0.190306 0.238190 0.252286 0.251447 0.228590 0.228740 0.228103 0.227846 0.228538 0.228735 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 N C C C C C C C C C C C C C C C C C C C C -0.121370 0.199344 -0.058456 -0.134865 0.017140 -0.001584 -0.054432 0.038793 -0.049263 0.287805 0.287192 0.205094 0.202505 -0.154044 -0.159581 -0.157536 -0.154990 -0.053777 -0.050668 -0.042846 -0.044461 0.00000 -4.14214245e-01 2.89069768e-02 2.94611140e-01 2.79282106e+02 -1.08199609e+00 2.98614882e+02 -1.49134000e-01 1.39852716e+00 1.07699215e+02 -8.2674 -7.0257 -0.0001 0.0005 0.0005 7.3606 49.2155 57.2680 73.0877 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 49.1362 57.1678 73.0332 98.7965 121.5702 148.5900 171.8568 196.3423 232.4074 260.3898 273.6391 303.4092 314.8084 339.3982 407.0158 429.2690 435.9584 447.8858 489.1952 535.1211 545.1990 548.8391 565.9372 602.8130 618.0342 625.5147 643.9756 671.4788 681.6936 735.1159 743.9123 763.2692 765.6758 777.1870 811.0623 816.1577 867.0071 880.6977 883.1079 904.9749 920.2261 950.3031 953.0996 963.1336 965.4662 984.1837 989.0102 991.2083 999.3850 1020.6939 1031.0939 1049.3738 1054.9404 1079.5262 1093.6356 1107.7763 1110.6307 1150.8581 1157.5226 1166.8725 1177.0207 1186.2566 1187.9589 1213.9294 1227.7261 1230.1725 1246.0858 1254.8221 1262.6945 1273.2747 1284.4762 1293.0875 1305.0492 1311.8359 1325.4829 1334.7084 1351.5068 1364.7904 1383.7884 1393.0373 1407.4524 1434.9828 1441.6245 1446.9653 1457.1212 1464.5592 1468.8580 1480.6413 1492.3014 1498.3686 1537.2913 1581.2694 1601.7766 1616.7576 1619.1014 2784.1848 2805.9424 2837.4050 2966.3966 2992.2639 3005.9723 3020.6384 3023.5212 3032.9050 3062.5382 3088.8216 3126.5853 3127.9357 3140.6154 3144.8840 3155.7515 3161.3322 3167.8341 3171.0531 3.1449 2.7417 2.2921 3.9435 2.9707 4.1072 3.6796 2.3696 4.7826 2.4684 3.4966 4.2749 5.3702 3.6454 6.3648 2.8674 3.1909 4.8043 2.4008 3.4505 4.4686 4.9532 3.3799 4.5631 6.1584 3.2953 3.4175 4.3407 5.3395 2.4966 2.6059 1.5430 1.5171 2.6971 1.6731 1.9787 1.4271 2.3671 2.2344 2.7112 2.7253 1.4504 1.4503 4.2059 1.6092 1.3623 1.4442 5.0688 2.1105 3.0987 2.3837 1.8757 2.3414 3.1026 2.2300 2.4434 2.3695 2.3037 1.2935 1.4797 1.2987 1.1479 1.2263 1.3577 1.1540 1.9540 1.5344 1.5093 1.4246 2.1480 1.4819 1.3321 1.4859 1.4125 2.3564 1.4450 1.8336 1.9599 2.3192 5.7897 4.3412 1.8887 2.7084 1.3380 2.5009 1.1125 1.1618 1.1007 1.2335 2.0681 3.6182 7.6382 7.3415 5.8597 6.2518 1.0717 1.0792 1.0718 1.0606 1.0842 1.0593 1.0703 1.0985 1.0806 1.1039 1.1052 1.0847 1.0851 1.0893 1.0894 1.0946 1.0927 1.0993 1.0978 0.0045 0.0053 0.0072 0.0227 0.0259 0.0534 0.0640 0.0538 0.1522 0.0986 0.1543 0.2319 0.3136 0.2474 0.6212 0.3113 0.3573 0.5678 0.3385 0.5822 0.7826 0.8791 0.6378 0.9770 1.3859 0.7597 0.8350 1.1531 1.4619 0.7949 0.8497 0.5296 0.5240 0.9598 0.6485 0.7766 0.6321 1.0817 1.0267 1.3082 1.3598 0.7717 0.7762 2.2987 0.8838 0.7774 0.8323 2.9342 1.2419 1.9020 1.4932 1.2169 1.5353 2.1303 1.5715 1.7666 1.7221 1.7977 1.0212 1.1871 1.0600 0.9518 1.0197 1.1788 1.0249 1.7422 1.4037 1.4002 1.3383 2.0518 1.4405 1.3123 1.4911 1.4322 2.4392 1.5167 1.9733 2.1509 2.6165 6.6196 5.0667 2.2914 3.3164 1.6505 3.1285 1.4060 1.4769 1.4217 1.6184 2.7357 5.0380 11.2527 11.0978 9.0243 9.6562 4.8945 5.0063 5.0839 5.4989 5.7195 5.6397 5.7536 5.9164 5.8566 6.1000 6.2126 6.2474 6.2553 6.3301 6.3481 6.4226 6.4344 6.4996 6.5043 0.2289 0.1069 0.0649 0.7075 0.3970 1.1849 2.0226 1.1759 0.1232 8.8661 0.5767 1.0783 1.1055 0.6633 1.3276 0.0609 5.0077 1.3943 1.0998 3.4129 0.7596 1.4684 0.2722 0.8485 3.6801 0.5722 0.1706 2.0100 0.7008 44.2383 0.2427 114.0230 14.7793 0.3409 0.7210 12.0684 0.1020 5.4207 1.3204 0.9877 1.0802 0.0881 1.2042 3.9199 0.6301 0.5327 0.3660 2.1713 6.1633 2.8476 1.7676 11.0602 5.9442 2.4661 2.2192 2.6158 10.5038 11.3042 21.7760 3.6186 6.4025 2.0875 4.9155 10.4555 1.7077 20.0221 3.1259 7.9331 20.0221 8.5617 5.4975 3.5764 1.7092 5.8389 1.1981 2.4526 2.7963 6.7422 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