Gaussian 09 GINC-KIMIK2078 CBGUSER 000295931 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 363.6958999999997 0 1 AuxInfo=1/0/N:19,26,27,24,15,16,13,14,23,12,17,10,9,25,22,11,18,21,20,1,7,8,3,4,6,5,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.1/rA:46ClO1NN2N2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s3s10;s9;s9;s10s13;s10s14;s4s11;s5s7s11;s17;s2s3s6;s4s5s8;s6;s22;s22;s1s23;s24;s25s26;s12;s12;s13;s14;s15;s16;s3;s19;s19;s19;s6;s7;s7;s23;s24;s26;s8;s8;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10094.inp" -scrdir="/scratch/" chk=000295931.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 000295931 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 35 16 14 14 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 22 22 23 23 24 24 25 26 26 27 25 20 12 20 34 17 21 18 21 20 22 38 18 39 40 21 44 45 11 13 14 12 15 16 17 18 28 29 15 30 16 31 32 33 19 35 36 37 23 24 25 41 26 42 27 27 43 46 1.7307 1.2189 1.4897 1.4215 1.0202 1.3604 1.3904 1.3786 1.3816 1.4233 1.4275 1.0225 1.3853 1.0071 1.01 1.3821 1.0084 1.0078 1.4687 1.4058 1.4045 1.5085 1.4035 1.4009 1.4129 1.4261 1.1201 1.1143 1.3942 1.0893 1.3963 1.0895 1.0947 1.0889 1.4912 1.1027 1.1005 1.1004 1.4127 1.4074 1.3927 1.0872 1.3944 1.0965 1.3945 1.4001 1.0916 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 20 17 18 20 20 22 18 18 39 21 21 44 11 11 13 12 12 15 9 9 17 3 3 3 10 10 28 9 9 15 9 9 16 10 10 13 10 10 14 4 4 11 5 5 7 17 17 17 35 35 36 2 2 3 4 4 5 6 6 23 22 22 25 22 22 26 1 1 23 24 24 27 25 25 26 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 34 34 21 21 22 38 38 39 40 40 44 45 45 13 14 14 15 16 16 17 18 18 10 28 29 28 29 29 15 30 30 16 31 31 13 32 32 14 33 33 11 19 19 7 11 11 35 36 37 36 37 37 3 6 6 5 8 8 23 24 24 25 41 41 26 42 42 23 27 27 27 43 43 26 46 46 116.5731 113.5246 118.7395 117.0608 116.0473 124.8847 118.9287 115.691 119.7357 119.1175 116.8929 119.2175 119.4392 118.0024 120.2412 120.1531 119.6038 119.5946 120.6448 119.7605 121.5083 121.1305 117.3604 112.1578 108.9348 107.0032 110.3755 111.8342 106.2925 120.105 119.7085 120.1865 120.1612 119.575 120.2637 120.2177 119.543 120.2392 120.1516 120.2814 119.5667 122.0796 116.3426 121.5779 115.7065 122.0854 122.1848 112.1511 111.1769 111.0126 107.4748 107.5166 107.2798 122.5931 123.6667 113.6518 125.2988 117.2659 117.4198 116.7254 122.9315 120.3352 117.9886 121.677 120.3343 119.6252 120.3119 120.0623 118.3511 118.7842 122.8647 121.0979 119.4143 119.4878 118.088 120.9774 120.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 34 34 34 12 12 34 34 21 21 17 17 21 21 18 18 22 22 38 38 20 20 38 38 39 39 40 40 44 44 45 45 13 13 14 14 11 11 14 14 11 11 13 13 15 15 15 16 16 16 12 12 16 16 12 12 15 15 9 9 18 18 9 9 17 17 9 9 30 30 9 9 31 31 4 4 4 11 11 11 6 6 24 24 6 6 23 23 22 22 41 41 22 22 42 42 1 1 23 23 24 24 43 43 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 12 12 12 20 20 20 20 17 17 21 21 18 18 21 21 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 28 29 10 28 29 2 6 2 6 11 19 5 8 7 11 4 8 2 3 2 3 23 24 23 24 5 11 5 11 4 5 4 5 17 18 17 18 15 30 15 30 16 31 16 31 3 28 29 3 28 29 13 32 13 32 14 33 14 33 4 19 4 19 5 7 5 7 10 32 10 32 10 33 10 33 35 36 37 35 36 37 25 41 25 41 26 42 26 42 1 27 1 27 27 43 27 43 26 46 26 46 25 46 25 46 85.77 -36.7195 -151.242 -57.7525 179.758 65.2356 13.0447 -170.2591 154.6059 -28.6979 -0.347 179.666 2.0382 -176.4849 -175.5873 2.6893 -3.1735 175.3476 1.7654 -174.8901 173.3232 -3.3323 176.3807 -4.6407 4.5783 -176.4431 -165.7721 15.9532 -9.6467 172.0786 -11.5138 169.8441 -170.4776 10.8804 78.9736 -101.3674 -101.5224 78.1366 179.5899 -0.3427 0.0832 -179.8494 -179.6631 0.4896 -0.1559 179.9968 -77.8939 43.7745 161.887 102.0039 -136.3276 -18.2152 179.9708 0.1111 0.0721 -179.7877 179.9575 0.135 -0.1448 -179.9673 179.6767 -0.337 0.0053 179.9917 179.0801 -2.7547 -1.2472 176.918 -0.0418 179.817 179.8905 -0.2507 0.1873 -179.9889 -179.9665 -0.1427 -0.9657 119.3928 -121.2632 179.0471 -60.5943 58.7497 178.7508 -1.1898 -0.256 179.8034 -178.7311 1.5667 0.2119 -179.4903 -179.8995 0.1286 0.042 -179.9299 -0.0332 -179.9827 179.6698 -0.2798 -179.9273 -0.0047 0.0445 179.9671 -0.0937 179.9837 179.8559 -0.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 15686 LenP2D= 47959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.65D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00190 0.00538 0.00639 0.00830 0.01207 0.01247 0.01364 0.01449 0.01502 0.01556 0.01627 0.01716 0.01784 0.01808 0.01886 0.01912 0.01916 0.01931 0.01980 0.02009 0.02040 0.02056 0.02068 0.02078 0.02090 0.02104 0.02106 0.02113 0.02118 0.02125 0.02138 0.02140 0.02187 0.02222 0.02430 0.02549 0.03958 0.04969 0.05470 0.06404 0.07247 0.07514 0.10065 0.13588 0.14930 0.15852 0.15953 0.15991 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16033 0.16059 0.16063 0.16110 0.16195 0.16278 0.21142 0.21987 0.22064 0.22213 0.22748 0.22975 0.23186 0.23682 0.23733 0.24365 0.24768 0.24856 0.24990 0.25005 0.25015 0.25044 0.25083 0.25240 0.25710 0.26202 0.27058 0.29280 0.31643 0.31983 0.32193 0.33303 0.33443 0.33590 0.33716 0.33771 0.33868 0.34300 0.34633 0.34889 0.34911 0.34967 0.35087 0.35273 0.36077 0.36425 0.40172 0.40935 0.41262 0.41495 0.41591 0.41870 0.42217 0.42807 0.43943 0.44429 0.44645 0.45019 0.45192 0.45281 0.45636 0.46024 0.46064 0.46266 0.46368 0.46441 0.46622 0.46715 0.47254 0.48161 0.48538 0.49348 0.51004 0.52152 0.54582 0.86283 RFO step: Lambda=-1.30545744D-07. 1 2 3 0.00156419 0.00000208 0.00000000 0.00000226 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.45422 2.39597 2.77960 2.63842 1.92969 2.59195 2.59260 2.58186 2.58583 2.66203 2.68271 1.93166 2.60742 1.92056 1.92278 2.60274 1.91977 1.91947 2.81913 2.69124 2.68983 2.88233 2.68076 2.67588 2.68850 2.72759 2.09090 2.09353 2.66315 2.07088 2.66918 2.07182 2.07200 2.07423 2.86266 2.08242 2.09148 2.08219 2.68984 2.68720 2.65208 2.07101 2.66541 2.06118 2.65888 2.67311 2.06996 2.06540 2.11645 2.05242 2.11336 2.03384 2.02849 2.22904 2.04624 2.00788 2.11680 2.05575 2.10818 2.07320 2.08362 2.12636 2.11965 2.11107 2.05245 2.11035 2.10703 2.06563 2.15588 2.10756 2.01973 1.97390 1.83691 1.92365 1.93787 1.91520 1.87255 2.11623 2.07602 2.09082 2.11349 2.07975 2.08945 2.10851 2.08232 2.09228 2.11004 2.08720 2.08590 2.13779 2.00282 2.14250 2.01687 2.13982 2.12633 1.90229 1.92947 1.95828 1.87038 1.91818 1.88321 2.13918 2.16828 1.97572 2.20665 2.03703 2.03951 2.03805 2.15677 2.08836 2.07928 2.10999 2.09391 2.08069 2.08290 2.11960 2.06384 2.07982 2.13952 2.12957 2.07700 2.07661 2.04895 2.11220 2.12203 2.13204 0.01365 -2.00014 -0.96306 -3.08146 1.18794 0.00600 -3.13228 3.09948 -0.03880 -0.00097 3.12753 0.00184 -3.13798 3.11275 -0.00959 0.00338 -3.13998 -0.00069 3.13753 3.13354 -0.01143 -3.13734 0.00338 0.01149 -3.13099 -3.08379 0.03871 -0.01682 3.10569 0.00064 -3.13936 -3.13665 0.00653 1.03938 -2.09622 -2.10827 1.03931 3.13969 0.01405 0.00396 -3.12168 -3.13934 0.03625 -0.00358 -3.11118 -0.87017 1.19023 -3.02584 2.29184 -1.93094 0.13617 -3.11649 0.01138 0.00516 3.13302 3.11690 -0.03370 -0.00479 3.12780 -3.14053 0.01519 -0.00465 -3.13211 -3.13687 0.02516 0.01026 -3.11089 -0.00488 -3.13267 3.12063 -0.00716 0.00413 -3.12847 3.11153 -0.02106 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-0.00009 0.00013 -0.00024 -0.00003 0.00007 -0.00007 0.00002 -0.00012 0.00005 0.00019 -0.00017 -0.00003 0.00022 0.00014 0.00000 -0.00009 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00011 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00009 0.00007 -0.00006 -0.00005 0.00003 -0.00006 0.00003 0.00006 0.00000 0.00005 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00008 -0.00003 0.00000 -0.00007 0.00001 0.00005 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00011 -0.00014 -0.00002 -0.00004 0.00005 0.00003 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00000 -0.00007 -0.00002 -0.00013 -0.00001 0.00022 -0.00004 -0.00003 0.00007 -0.00005 0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00010 0.00008 0.00002 0.00004 -0.00011 0.00007 -0.00010 -0.00004 0.00014 -0.00001 -0.00002 0.00003 -0.00008 0.00004 0.00004 0.00015 0.00018 0.00021 0.00058 0.00061 0.00064 -0.00052 -0.00055 -0.00097 -0.00100 0.00041 0.00054 -0.00036 -0.00005 0.00011 0.00005 0.00013 -0.00017 -0.00092 -0.00088 -0.00083 -0.00079 0.00131 0.00156 0.00122 0.00147 0.00109 0.00116 -0.00057 -0.00050 -0.00036 -0.00009 0.00019 0.00046 -0.00182 -0.00165 -0.00150 -0.00133 0.00019 -0.00015 -0.00012 -0.00046 -0.00014 -0.00034 0.00017 -0.00004 0.00192 0.00194 0.00192 0.00201 0.00203 0.00201 0.00018 0.00011 0.00009 0.00002 -0.00013 -0.00032 -0.00004 -0.00023 -0.00009 -0.00023 -0.00025 -0.00040 -0.00015 -0.00022 0.00001 -0.00006 -0.00001 0.00006 0.00033 0.00040 -0.00009 0.00010 0.00011 0.00031 -0.00399 -0.00419 -0.00397 -0.00386 -0.00405 -0.00383 0.00033 0.00052 0.00009 0.00028 -0.00024 -0.00032 0.00002 -0.00006 -0.00015 -0.00012 -0.00033 -0.00030 -0.00011 0.00005 -0.00003 0.00014 0.00006 -0.00004 0.00003 -0.00007 0.00009 0.00018 -0.00008 0.00002 3.45444 2.39611 2.77960 2.63833 1.92971 2.59197 2.59262 2.58184 2.58585 2.66192 2.68275 1.93166 2.60746 1.92057 1.92278 2.60273 1.91977 1.91946 2.81907 2.69114 2.68990 2.88227 2.68070 2.67590 2.68844 2.72761 2.09096 2.09353 2.66319 2.07088 2.66912 2.07181 2.07200 2.07423 2.86269 2.08244 2.09146 2.08219 2.68987 2.68718 2.65203 2.07099 2.66540 2.06119 2.65885 2.67312 2.06996 2.06539 2.11645 2.05237 2.11339 2.03385 2.02853 2.22905 2.04627 2.00785 2.11672 2.05572 2.10818 2.07313 2.08363 2.12641 2.11970 2.11101 2.05246 2.11036 2.10702 2.06563 2.15582 2.10763 2.01972 1.97390 1.83695 1.92361 1.93783 1.91526 1.87253 2.11621 2.07604 2.09083 2.11350 2.07970 2.08949 2.10854 2.08243 2.09214 2.11003 2.08717 2.08595 2.13782 2.00283 2.14246 2.01693 2.13981 2.12627 1.90229 1.92940 1.95827 1.87025 1.91817 1.88343 2.13914 2.16825 1.97579 2.20660 2.03704 2.03955 2.03802 2.15679 2.08837 2.07918 2.11007 2.09393 2.08072 2.08279 2.11967 2.06375 2.07978 2.13966 2.12956 2.07698 2.07664 2.04887 2.11224 2.12207 2.13219 0.01382 -1.99994 -0.96248 -3.08085 1.18858 0.00548 -3.13284 3.09851 -0.03981 -0.00057 3.12808 0.00149 -3.13804 3.11286 -0.00955 0.00352 -3.14015 -0.00161 3.13664 3.13271 -0.01222 -3.13602 0.00494 0.01271 -3.12952 -3.08270 0.03987 -0.01739 3.10518 0.00028 -3.13945 -3.13646 0.00700 1.03756 -2.09787 -2.10977 1.03798 3.13988 0.01390 0.00385 -3.12214 -3.13948 0.03591 -0.00341 -3.11121 -0.86825 1.19217 -3.02392 2.29385 -1.92891 0.13819 -3.11631 0.01149 0.00524 3.13304 3.11677 -0.03402 -0.00482 3.12757 -3.14062 0.01496 -0.00490 -3.13251 -3.13702 0.02494 0.01027 -3.11095 -0.00489 -3.13261 3.12096 -0.00676 0.00403 -3.12837 3.11164 -0.02076 -0.56761 1.48364 -2.69621 2.56099 -1.67093 0.43240 3.14098 -0.00009 -0.00001 -3.14107 -3.14077 0.00123 0.00017 -3.14101 -3.14132 -0.00023 -0.00025 3.14084 -0.00011 -3.14144 3.14107 -0.00026 3.14137 -0.00025 0.00029 -3.14133 -0.00012 3.14151 3.14121 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.007138 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.501831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 22 22 23 23 24 24 25 26 26 27 25 20 12 20 34 17 21 18 21 20 22 38 18 39 40 21 44 45 11 13 14 12 15 16 17 18 28 29 15 30 16 31 32 33 19 35 36 37 23 24 25 41 26 42 27 27 43 46 1.8279 1.2679 1.4709 1.3962 1.0211 1.3716 1.3719 1.3663 1.3684 1.4087 1.4196 1.0222 1.3798 1.0163 1.0175 1.3773 1.0159 1.0157 1.4918 1.4241 1.4234 1.5253 1.4186 1.416 1.4227 1.4434 1.1065 1.1078 1.4093 1.0959 1.4125 1.0964 1.0965 1.0976 1.5149 1.102 1.1068 1.1018 1.4234 1.422 1.4034 1.0959 1.4105 1.0907 1.407 1.4145 1.0954 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 20 17 18 20 20 22 18 18 39 21 21 44 11 11 13 12 12 15 9 9 17 3 3 3 10 10 28 9 9 15 9 9 16 10 10 13 10 10 14 4 4 11 5 5 7 17 17 17 35 35 36 2 2 3 4 4 5 6 6 23 22 22 25 22 22 26 1 1 23 24 24 27 25 25 26 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 34 34 21 21 22 38 38 39 40 40 44 45 45 13 14 14 15 16 16 17 18 18 10 28 29 28 29 29 15 30 30 16 31 31 13 32 32 14 33 33 11 19 19 7 11 11 35 36 37 36 37 37 3 6 6 5 8 8 23 24 24 25 41 41 26 42 42 23 27 27 27 43 43 26 46 46 121.2635 117.5952 121.0865 116.5307 116.224 127.7148 117.2407 115.0432 121.2839 117.786 120.7896 118.7857 119.3824 121.8314 121.4472 120.9554 117.5966 120.914 120.724 118.352 123.5228 120.7544 115.722 113.096 105.2472 110.2168 111.0318 109.7328 107.2894 121.2512 118.9473 119.7952 121.0939 119.1607 119.7169 120.8088 119.3079 119.8787 120.8965 119.588 119.5135 122.4861 114.7534 122.756 115.558 122.6029 121.8296 108.993 110.5503 112.2013 107.1649 109.9037 107.9002 122.5659 124.2336 113.2003 126.4317 116.7131 116.8551 116.7719 123.5739 119.6542 119.1341 120.8937 119.9723 119.2146 119.3411 121.4442 118.2496 119.1649 122.5855 122.0155 119.0035 118.981 117.3962 121.0202 121.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 34 34 34 12 12 34 34 21 21 17 17 21 21 18 18 22 22 38 38 20 20 38 38 39 39 40 40 44 44 45 45 13 13 14 14 11 11 14 14 11 11 13 13 15 15 15 16 16 16 12 12 16 16 12 12 15 15 9 9 18 18 9 9 17 17 9 9 30 30 9 9 31 31 4 4 4 11 11 11 6 6 24 24 6 6 23 23 22 22 41 41 22 22 42 42 1 1 23 23 24 24 43 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 12 12 12 20 20 20 20 17 17 21 21 18 18 21 21 20 20 20 20 22 22 22 22 18 18 18 18 21 21 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 28 29 10 28 29 2 6 2 6 11 19 5 8 7 11 4 8 2 3 2 3 23 24 23 24 5 11 5 11 4 5 4 5 17 18 17 18 15 30 15 30 16 31 16 31 3 28 29 3 28 29 13 32 13 32 14 33 14 33 4 19 4 19 5 7 5 7 10 32 10 32 10 33 10 33 35 36 37 35 36 37 25 41 25 41 26 42 26 42 1 27 1 27 27 43 27 43 26 46 26 46 25 46 25 122.1568 0.7819 -114.5997 -55.1796 -176.5544 68.0639 0.3436 -179.4666 177.587 -2.2232 -0.0558 179.1945 0.1056 -179.7933 178.3473 -0.5496 0.1938 -179.9075 -0.0396 179.767 179.5384 -0.6551 -179.7561 0.1935 0.6581 -179.3923 -176.6883 2.2179 -0.9635 177.9427 0.0367 -179.8721 -179.7168 0.3744 59.5521 -120.1048 -120.7949 59.5481 179.8912 0.8051 0.227 -178.859 -179.8712 2.0768 -0.2053 -178.2573 -49.8572 68.1951 -173.3677 131.3128 -110.635 7.8022 -178.5618 0.6518 0.2954 179.509 178.5851 -1.9307 -0.2744 179.2099 -179.9393 0.8703 -0.2665 -179.4569 -179.7296 1.4417 0.5879 -178.2408 -0.2794 -179.4885 178.799 -0.4101 0.2365 -179.2481 178.2778 -1.2068 -32.293 85.2464 -154.2541 146.9551 -95.5056 24.994 179.9458 -0.0344 -0.0058 -179.9861 -179.9395 0.0887 0.0087 -179.9632 -179.9758 -0.0063 0.0047 179.9742 0.0001 -179.9943 179.9714 -0.023 179.984 -0.0121 0.0148 -179.9814 -0.0116 179.9845 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6958999999997 AuxInfo=1/0/N:19,26,27,24,15,16,13,14,23,12,17,10,9,25,22,11,18,21,20,1,7,8,3,4,6,5,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.1/rA:46ClO1NN2N2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s3s10;s9;s9;s10s13;s10s14;s4s11;s5s7s11;s17;s2s3s6;s4s5s8;s6;s22;s22;s1s23;s24;s25s26;s12;s12;s13;s14;s15;s16;s3;s19;s19;s19;s6;s7;s7;s23;s24;s26;s8;s8;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901512 0.000000 7.444920 2.317952 0.000000 12.700507 8.819530 8.449729 0.000000 14.168649 9.197443 8.854707 2.462120 0.000000 5.102150 2.331239 2.381086 9.264004 10.128566 0.000000 13.692690 7.915810 7.506022 4.176524 2.340149 9.144848 0.000000 15.030423 10.886389 10.561569 2.367261 2.361730 11.533001 4.697751 0.000000 10.858072 5.622685 5.065315 3.769621 3.793914 6.440814 2.925014 5.592723 0.000000 9.375551 3.446318 2.487986 6.491842 6.506230 4.404259 5.022947 8.398012 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2.134619 8.505192 8.351227 4.002237 6.622353 10.350853 4.815917 2.169511 6.255883 1.120053 4.079518 4.517552 2.730894 3.348328 7.187070 6.987747 7.022902 2.602835 8.971955 5.066362 6.347119 5.195047 7.461801 6.539844 7.579704 0.000000 9.518569 3.741947 2.105182 8.530319 8.397120 4.471272 6.655796 10.369647 4.846039 2.183530 6.288815 1.114322 4.594336 4.051673 3.435507 2.666111 7.210668 7.029479 7.034399 3.337173 9.003585 5.794279 6.861232 6.299779 8.138708 7.689183 8.531801 1.787881 0.000000 10.069955 4.858513 5.239499 4.365669 4.607793 6.024474 4.013360 6.181911 2.163444 3.413830 2.704614 4.674260 1.089275 3.415175 2.158125 3.889803 3.273046 3.578470 3.434731 5.162265 4.887929 6.655185 7.770275 6.516625 8.600038 7.519237 8.519910 4.797404 5.550485 0.000000 11.809261 6.769751 5.487442 4.582278 4.379598 7.254518 3.368121 6.103934 2.161021 3.413261 2.699273 4.687656 3.414685 1.089495 3.888417 2.161053 3.563744 3.263940 4.011528 6.414102 4.861109 8.460603 9.364979 8.954260 10.577147 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3.246119 2.455351 9.964526 10.746794 1.022188 9.672408 12.192783 6.979891 4.739560 8.301419 3.926174 6.009014 6.905146 4.820436 5.896595 8.633317 9.521924 7.773622 2.085061 10.876299 2.070929 2.517231 3.379115 3.916480 4.514136 4.761253 4.342652 4.437527 6.399188 7.827839 4.252489 6.211514 2.191606 8.451428 7.634917 6.836924 0.000000 13.758605 7.718248 6.759895 4.801933 3.262825 8.840916 1.016318 5.589125 2.600813 4.278278 2.692940 5.567480 3.544710 2.586408 4.272397 3.519402 4.088142 2.095969 5.221150 7.698478 4.406063 10.041004 11.111970 10.376118 12.336421 11.698222 12.640799 5.710435 5.831303 4.106757 2.575226 5.195165 4.075656 7.026631 6.077973 5.674192 5.142760 8.938494 0.000000 15.403155 9.439644 8.512581 4.698327 2.466120 10.564015 1.017494 4.694722 3.953057 6.025266 3.370545 7.335086 4.978328 4.108772 5.912359 5.203198 4.487383 2.061079 5.895030 9.442868 3.827329 11.745740 12.796321 12.062183 14.006416 13.359291 14.302471 7.460507 7.570028 5.302563 3.788069 6.797382 5.678406 8.742595 6.582737 6.371869 6.094428 10.643679 1.768298 0.000000 2.892586 4.917043 4.729716 11.637705 12.676421 2.645852 11.777874 13.924648 9.010707 6.976640 10.230811 6.195475 7.944738 9.077963 6.867878 8.149133 10.371610 11.519029 9.324793 4.052466 12.664195 2.197511 1.095933 3.459791 2.169660 3.910470 3.448887 6.499382 6.694316 8.135250 10.006344 6.151183 8.487288 4.446244 9.884119 9.035232 8.465859 2.291912 11.090742 12.759605 0.000000 5.728700 2.184424 4.162239 11.740250 12.022993 2.751340 10.574092 13.724537 8.472191 6.063872 9.823302 4.990289 7.298946 8.492954 6.010746 7.411371 10.441174 10.757450 9.922580 2.774082 12.406039 2.175272 3.444681 1.090728 3.900936 2.187293 3.462124 4.481643 5.647533 7.537941 9.508166 5.139596 7.746972 4.834775 10.828951 9.578802 9.179906 3.753248 9.721040 11.398406 4.359037 0.000000 4.965782 4.695085 6.544407 13.826160 14.254771 4.662008 12.914265 15.831408 10.790071 8.518736 12.073143 7.484982 9.530505 10.923816 8.327315 9.887959 12.571891 13.039476 11.939816 5.151918 14.554847 3.432603 3.910064 2.165070 3.405122 1.095377 2.168475 6.988374 8.119360 9.607122 11.959699 7.361385 10.245195 7.072468 12.796328 11.461223 11.255466 5.487877 12.095459 13.727496 5.005841 2.510734 0.000000 16.487688 12.498017 11.143122 2.505737 3.260425 12.708720 5.568163 1.015900 6.173059 9.033497 4.696711 10.555996 6.949335 7.075126 8.344487 8.452007 3.868976 4.384338 4.805831 12.089177 2.067986 13.802655 14.406908 14.448413 15.560754 15.604387 16.155988 11.030175 11.006700 6.607089 6.840636 9.027720 9.198920 10.940243 4.566321 5.142360 5.773278 12.459824 6.454048 5.673354 14.081947 14.136957 16.178129 0.000000 17.222342 12.565064 11.333282 3.265974 2.516309 13.082786 4.732889 1.015740 6.177619 9.024650 4.711765 10.538469 7.104803 6.918664 8.468719 8.315749 4.400743 3.873280 5.690581 12.293003 2.074005 14.214758 14.966229 14.751344 16.143896 15.955053 16.641209 10.907154 10.921021 6.894254 6.559447 9.231831 8.978657 11.256170 5.707912 6.094838 6.525774 12.932142 5.722816 4.544450 14.726818 14.316364 16.453171 1.775461 0.000000 2.936071 6.369742 7.640422 14.731660 15.522052 5.365229 14.422406 16.879856 11.990704 9.833636 13.221915 8.864851 10.715660 12.181722 9.578448 11.191042 13.498917 14.352291 12.619528 6.369027 15.634020 3.947700 3.452883 3.464537 2.181575 2.194304 1.092963 8.631993 9.469380 10.724061 13.211940 8.604884 11.565400 7.864226 13.327931 12.102853 11.915811 5.831393 13.664841 15.311010 4.345193 4.371712 2.517855 17.097190 17.604661 0.000000 0.4114694 0.0458853 0.0429967 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 106653 LenC2= 14917 LenP2D= 45663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1597.18812102890 -1597.18100290295 0.007118125955 -1597.54295621204 -0.361953309088 -1597.46143146159 0.081524750447 -1597.67872323395 -0.217291772355 -1597.69995694024 -0.021233706293 -1597.70093405399 -0.000977113747 -1597.70119457512 -0.000260521133 -1597.70121927066 -0.000024695541 -1597.70122202279 -0.000002752130 -1597.70123455132 -0.000012528525 -1597.70124418980 -0.000009638488 -1597.70124271329 0.000001476511 -1597.70124445658 -0.000001743284 -1597.70124448083 -0.000000024249 -1597.70124448232 -0.000000001488 -1597.70124448253 -0.000000000218 -1597.70124448254 -0.000000000003 -1597.70124448 18 1.591736503491e+03 -8.385177634259e+03 2.874935317691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. -6.76083535e-01 8.62943854e-01 4.92899156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 7 7 7 7 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 0.028613872 -0.023936160 0.024758128 -0.007027041 0.010007928 -0.063096947 0.000609448 -0.005188504 -0.013671542 -0.020360044 -0.004475080 -0.002984715 0.001467377 -0.006767290 0.005481769 -0.002721125 0.005065008 -0.006235502 0.003698079 -0.005961315 -0.002293427 0.007258678 0.002068167 -0.003738249 -0.005539656 -0.001243049 -0.000768090 0.007197187 0.009246396 0.000393441 -0.005586697 -0.002140784 -0.000106508 0.008023535 0.015970795 -0.000257334 0.001539096 -0.003195096 -0.003830601 -0.004537702 0.001663398 0.005326974 0.007936635 -0.002928569 -0.009776750 -0.000479543 0.003838624 0.005336722 -0.010252275 -0.000972770 -0.005899765 -0.014774916 -0.004915872 -0.000804853 0.010470718 -0.008836218 0.005586473 0.010167772 -0.006050266 0.071203860 0.012288109 0.008742094 0.001784363 -0.011714267 0.006758444 0.012819961 -0.003754776 0.003224231 -0.003698040 -0.010767561 0.008986221 -0.012637065 -0.013064711 0.011329745 -0.010386189 0.003045810 -0.002252201 -0.006747759 0.003795556 -0.003170347 -0.008458961 0.001857441 -0.006847781 0.009997984 -0.001123594 -0.005066088 -0.002224359 -0.001287840 -0.002593985 -0.003288630 -0.003544381 -0.000203946 0.002239601 0.000538862 0.001168718 -0.000179333 0.001340964 0.004462569 0.003694853 0.003037682 -0.001414890 0.004490649 -0.004481836 0.001734894 -0.001870115 0.003445241 0.001218262 -0.001014116 0.002595724 0.002833486 0.001959444 -0.001609910 0.001326466 -0.000872908 0.009693754 0.005170951 0.002339235 -0.009287126 -0.001630094 -0.001190955 -0.000639774 0.000210854 0.005343595 0.002874130 -0.002551404 0.004397453 0.000095338 -0.000050711 -0.002327627 0.003956613 -0.007298950 0.004693382 -0.006051968 0.007274224 -0.002820545 0.003059124 -0.002610103 -0.000667000 0.071203860 0.010792504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1597.71977060513 -1597.72049267844 -0.000722073318 -1597.72049189016 0.000000788284 -1597.72049446195 -0.000002571789 -1597.72059889719 -0.000104435238 -1597.72060602646 -0.000007129276 -1597.72060285625 0.000003170215 -1597.72060659676 -0.000003740513 -1597.72060672529 -0.000000128532 -1597.72060672597 -0.000000000678 -1597.72060672604 -0.000000000070 -1597.72060672602 0.000000000019 -1597.72060673 12 1.590898300971e+03 -8.247080725707e+03 2.806220921520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 -0.072305 -0.290854 -0.422952 -0.092314 -0.113832 -0.499163 -0.636571 -0.593222 0.282026 0.485143 0.048356 -0.513339 -0.379405 -0.427130 -0.383556 -0.450168 0.098395 0.125367 -0.776856 0.298864 -0.052413 0.509446 -0.444972 -0.355695 -0.040585 -0.189783 -0.263644 0.270527 0.228383 0.243051 0.266875 0.249232 0.233431 0.287848 0.249021 0.235113 0.232132 0.293254 0.342001 0.324013 0.244819 0.312867 0.231361 0.326732 0.323878 0.256621 0.00000 -1.04712162e+00 6.29392641e-01 7.01505841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6615 1.5998 1.7830 3.5808 -173.8401 -162.8422 -159.6270 -1.4206 4.4566 3.7280 -8.4036 2.5942 5.8094 -1.4206 4.4566 3.7280 -555.0167 72.4144 -17.4257 -156.2433 32.1494 -117.5800 -26.4829 21.2673 -1.5676 20.3116 -25983.3297 -2570.5391 -865.0250 1259.1084 -382.0836 253.5955 176.8749 118.4735 144.6521 -4979.0097 -4557.4250 -568.3542 81.1098 99.3581 37.9971 0 -1597.7206067 7.476E-9 2.161E-5 -6.2479075,1.9287244,4.3191831,-1.0561857,3.3134003,2.7717102 C01 [X(C19H19Cl1N6O1)] -1.0471216 0.6293926 0.7015058 @ 0.000019452 -0.000021054 0.000035980 0.000003998 0.000022971 -0.000044653 0.000033141 0.000007905 -0.000028349 0.000001224 0.000007854 0.000031217 0.000003491 -0.000004934 0.000005426 -0.000026388 0.000044973 0.000010942 -0.000010179 0.000016268 0.000015230 -0.000010447 0.000004145 0.000012512 0.000059175 -0.000028308 -0.000041814 -0.000007436 -0.000006932 -0.000004816 -0.000031585 0.000002741 0.000007853 -0.000030607 -0.000010792 0.000005994 -0.000056106 -0.000009571 -0.000001618 0.000006471 0.000012030 0.000023528 0.000040585 0.000033389 0.000031974 -0.000022820 0.000012914 -0.000018915 -0.000008750 0.000023653 0.000027557 0.000008969 -0.000011361 0.000004847 0.000019748 0.000006555 -0.000017812 -0.000008573 -0.000059391 0.000059164 -0.000011792 -0.000016378 -0.000058386 0.000004073 -0.000016366 -0.000047433 0.000000846 -0.000020226 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AuxInfo=1/0/N:19,26,27,24,15,16,13,14,23,12,17,10,9,25,22,11,18,21,20,1,7,8,3,4,6,5,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.1/rA:46ClO1NN2N2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s3s10;s9;s9;s10s13;s10s14;s4s11;s5s7s11;s17;s2s3s6;s4s5s8;s6;s22;s22;s1s23;s24;s25s26;s12;s12;s13;s14;s15;s16;s3;s19;s19;s19;s6;s7;s7;s23;s24;s26;s8;s8;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295931 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H19ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.6958999999997 0 1 AuxInfo=1/0/N:19,26,27,24,15,16,13,14,23,12,17,10,9,25,22,11,18,21,20,1,7,8,3,4,6,5,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.1/rA:46ClO1NN2N2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s3s10;s9;s9;s10s13;s10s14;s4s11;s5s7s11;s17;s2s3s6;s4s5s8;s6;s22;s22;s1s23;s24;s25s26;s12;s12;s13;s14;s15;s16;s3;s19;s19;s19;s6;s7;s7;s23;s24;s26;s8;s8;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11193.inp" -scrdir="/scratch/" chk=000295931-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 000295931 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 35 16 14 14 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 2 2 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 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| 0.000176 0.000056 0.074581 0.025082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2252.2408925319 316 736 316 100 100 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6958999999997 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12.858554 7.990738 6.624131 2.449794 2.464775 8.438558 2.467351 4.125959 1.491820 4.366490 0.000000 8.908885 2.848286 1.470900 8.138881 8.089800 3.725784 6.462934 10.016049 4.399755 1.525261 5.891504 0.000000 10.528456 5.552190 4.385024 4.547622 4.850256 6.022981 3.995183 6.485715 1.424142 2.458932 2.543723 3.859279 0.000000 11.876259 6.428393 4.850435 4.846248 4.501920 7.017993 3.161410 6.455112 1.423396 2.460528 2.536940 3.859440 2.435638 0.000000 9.496103 4.180358 3.033734 5.919814 6.141340 4.743945 4.950130 7.871600 2.469146 1.418595 3.839763 2.561653 1.409278 2.815216 0.000000 10.968444 5.284874 3.670351 6.154280 5.872421 5.952957 4.307166 7.848898 2.469359 1.416014 3.836928 2.557030 2.813073 1.412468 2.434208 0.000000 12.910330 8.752177 7.287008 1.371599 2.800076 8.881363 3.714386 3.580306 2.567852 5.290219 1.422695 6.790292 3.247450 3.665697 4.587396 4.894134 0.000000 14.150246 8.868007 7.661479 2.789501 1.366260 9.581418 1.379788 3.571318 2.551675 5.249678 1.443377 6.735560 3.655766 3.204315 4.869013 4.541863 2.426900 0.000000 11.795763 8.389554 6.804359 2.432295 4.312016 8.137760 5.038578 4.771450 3.066421 5.228080 2.578958 6.610036 3.283670 4.128797 4.424433 5.084512 1.514856 3.854447 0.000000 6.553693 1.267892 1.396190 9.616231 9.950530 1.408686 8.541627 11.671988 6.198002 3.602844 7.626050 2.498896 5.207880 6.039293 3.829481 4.896614 8.260187 8.646923 7.734467 0.000000 15.184803 10.662286 9.345022 1.371945 1.368362 11.056140 3.563187 1.377308 4.240115 7.114335 2.748676 8.638936 5.137970 5.110648 6.512719 6.493519 2.333365 2.321920 3.692375 10.314816 0.000000 4.112592 2.991328 3.712548 11.342984 12.010194 1.419629 10.822183 13.510126 8.312008 5.994373 9.636960 5.017355 7.161643 8.348451 5.919317 7.307104 10.030828 10.776196 9.240652 2.538984 12.199908 0.000000 2.781936 4.392261 4.733987 11.960622 12.858994 2.421125 11.841370 14.201161 9.184380 7.028230 10.444553 6.144939 8.041867 9.269430 6.894245 8.290158 10.680102 11.672254 9.726986 3.772301 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10.643679 1.768298 0.000000 2.892586 4.917043 4.729717 11.637705 12.676421 2.645852 11.777875 13.924648 9.010708 6.976640 10.230811 6.195476 7.944738 9.077964 6.867878 8.149134 10.371610 11.519028 9.324793 4.052466 12.664196 2.197511 1.095933 3.459790 2.169660 3.910470 3.448886 6.499382 6.694316 8.135250 10.006345 6.151183 8.487289 4.446244 9.884119 9.035232 8.465860 2.291912 11.090742 12.759605 0.000000 5.728700 2.184424 4.162239 11.740251 12.022993 2.751341 10.574092 13.724537 8.472192 6.063872 9.823303 4.990290 7.298947 8.492954 6.010746 7.411372 10.441175 10.757450 9.922580 2.774082 12.406039 2.175273 3.444681 1.090729 3.900936 2.187293 3.462124 4.481644 5.647533 7.537942 9.508167 5.139596 7.746972 4.834775 10.828952 9.578802 9.179906 3.753249 9.721041 11.398406 4.359037 0.000000 4.965782 4.695085 6.544407 13.826160 14.254771 4.662009 12.914265 15.831408 10.790072 8.518736 12.073144 7.484983 9.530506 10.923816 8.327314 9.887959 12.571892 13.039475 11.939816 5.151918 14.554847 3.432603 3.910063 2.165070 3.405122 1.095377 2.168475 6.988375 8.119359 9.607122 11.959699 7.361385 10.245195 7.072467 12.796327 11.461223 11.255466 5.487877 12.095459 13.727496 5.005840 2.510734 0.000000 16.487688 12.498017 11.143121 2.505737 3.260425 12.708719 5.568163 1.015900 6.173058 9.033496 4.696711 10.555995 6.949334 7.075125 8.344487 8.452006 3.868975 4.384337 4.805830 12.089176 2.067986 13.802654 14.406908 14.448412 15.560754 15.604386 16.155987 11.030175 11.006700 6.607088 6.840635 9.027720 9.198919 10.940243 4.566320 5.142360 5.773278 12.459824 6.454048 5.673354 14.081947 14.136957 16.178128 0.000000 17.222342 12.565064 11.333281 3.265974 2.516308 13.082786 4.732888 1.015741 6.177618 9.024649 4.711764 10.538468 7.104802 6.918663 8.468719 8.315748 4.400743 3.873280 5.690581 12.293002 2.074004 14.214757 14.966228 14.751344 16.143896 15.955052 16.641209 10.907153 10.921021 6.894254 6.559446 9.231831 8.978656 11.256171 5.707912 6.094838 6.525774 12.932142 5.722815 4.544449 14.726818 14.316364 16.453170 1.775462 0.000000 2.936071 6.369743 7.640422 14.731661 15.522052 5.365230 14.422406 16.879855 11.990705 9.833636 13.221916 8.864852 10.715661 12.181722 9.578448 11.191042 13.498918 14.352291 12.619528 6.369028 15.634021 3.947701 3.452883 3.464537 2.181574 2.194305 1.092963 8.631994 9.469379 10.724061 13.211940 8.604884 11.565400 7.864226 13.327932 12.102853 11.915812 5.831393 13.664841 15.311011 4.345192 4.371712 2.517855 17.097190 17.604660 0.000000 C19H19ClN6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6958999999997 AuxInfo=1/0/N:19,26,27,24,15,16,13,14,23,12,17,10,9,25,22,11,18,21,20,1,7,8,3,4,6,5,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.1/rA:46ClO1NN2N2NNNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s3s10;s9;s9;s10s13;s10s14;s4s11;s5s7s11;s17;s2s3s6;s4s5s8;s6;s22;s22;s1s23;s24;s25s26;s12;s12;s13;s14;s15;s16;s3;s19;s19;s19;s6;s7;s7;s23;s24;s26;s8;s8;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4114694 0.0458853 0.0429967 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= 20910 NPrTT= 106653 LenC2= 14917 LenP2D= 45663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1597.22352092302 -1597.14286027752 0.080660645499 -1597.52528629674 -0.382426019221 -1597.54891155141 -0.023625254663 -1597.71295225721 -0.164040705800 -1597.71882541678 -0.005873159568 -1597.71996640773 -0.001140990958 -1597.72027354652 -0.000307138787 -1597.72030727711 -0.000033730586 -1597.72050956834 -0.000202291235 -1597.72051646755 -0.000006899204 -1597.72051286297 0.000003604581 -1597.72051847993 -0.000005616968 -1597.72051865581 -0.000000175881 -1597.72051866196 -0.000000006147 -1597.72051866212 -0.000000000156 -1597.72051866217 -0.000000000052 -1597.72051866224 -0.000000000069 -1597.72051866 18 1.590898705534e+03 -8.247081377682e+03 2.806221260954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 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= 590000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 7.73D+02 1.29D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.53D+02 2.49D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.10D-01 7.79D-02. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.82D-04 2.02D-03. 109 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 9.01D-08 2.76D-05. 17 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.09D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.77D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.719 1.840 254.261 8.302 -11.865 177.269 652.184 3.737 515.171 29.072 -36.770 349.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6879.100S 2018-04-18T02:46:30.000+02:00 -100.70236 -18.74195 -14.05353 -14.03849 -14.01316 -14.00612 -13.98329 -13.97675 -10.04245 -9.99276 -9.98404 -9.97056 -9.96991 -9.94739 -9.94702 -9.92749 -9.92607 -9.92381 -9.91774 -9.91750 -9.91559 -9.91541 -9.91464 -9.91411 -9.90805 -9.90610 -9.88551 -9.18140 -7.00713 -6.99342 -6.99315 -0.97290 -0.91208 -0.87974 -0.85621 -0.85461 -0.81426 -0.80649 -0.79154 -0.78276 -0.75721 -0.72882 -0.69929 -0.68543 -0.68339 -0.66980 -0.65236 -0.63105 -0.59180 -0.57797 -0.57107 -0.56217 -0.55768 -0.54547 -0.53370 -0.51541 -0.50849 -0.49117 -0.48959 -0.47006 -0.45629 -0.45368 -0.43832 -0.42857 -0.42501 -0.41748 -0.41255 -0.40975 -0.40512 -0.39862 -0.39042 -0.38701 -0.38319 -0.38154 -0.37031 -0.36062 -0.35906 -0.35142 -0.34556 -0.33774 -0.33555 -0.33117 -0.32307 -0.32139 -0.31514 -0.30913 -0.30283 -0.27033 -0.26917 -0.26031 -0.24550 -0.24279 -0.23844 -0.22737 -0.22542 -0.22224 -0.20841 -0.20076 -0.18892 -0.17912 -0.05869 -0.05154 -0.04874 -0.04512 -0.03869 -0.01706 -0.01312 0.00607 0.01918 0.06634 0.07218 0.07718 0.07842 0.08630 0.09310 0.09473 0.09720 0.10413 0.10906 0.11501 0.11900 0.12437 0.13317 0.13675 0.13867 0.13982 0.14493 0.14666 0.14955 0.15683 0.16371 0.17249 0.18158 0.18439 0.18526 0.19165 0.19902 0.20026 0.20730 0.21743 0.22183 0.22951 0.23551 0.24485 0.25346 0.25709 0.26134 0.26456 0.26529 0.27195 0.27663 0.27916 0.28372 0.28790 0.29078 0.29637 0.30371 0.31052 0.31383 0.31724 0.32365 0.32618 0.33603 0.33919 0.34128 0.34463 0.34561 0.35210 0.35650 0.36014 0.36558 0.36919 0.37473 0.37785 0.38047 0.38570 0.38916 0.39323 0.39790 0.40179 0.40352 0.40754 0.41120 0.41223 0.41814 0.42097 0.42656 0.42873 0.43498 0.44354 0.45060 0.45558 0.45986 0.46767 0.47926 0.48638 0.48875 0.49964 0.50498 0.50785 0.52292 0.53248 0.54675 0.55720 0.56352 0.56583 0.57406 0.58206 0.58510 0.59872 0.60686 0.61359 0.61514 0.62096 0.62741 0.63197 0.63656 0.64886 0.66543 0.67204 0.68063 0.68937 0.69545 0.70389 0.71302 0.73141 0.73886 0.74555 0.76976 0.78266 0.78709 0.79299 0.79438 0.79988 0.80713 0.82272 0.84527 0.85728 0.86362 0.87276 0.89073 0.89280 0.89844 0.91422 0.92715 0.93848 0.93932 0.95732 0.96756 0.97123 0.97749 0.99782 1.00301 1.02160 1.03112 1.04185 1.06142 1.07239 1.08295 1.09394 1.10345 1.12118 1.12610 1.13586 1.13740 1.16148 1.17842 1.18224 1.20015 1.22305 1.23069 1.26280 1.29168 1.30348 1.31825 1.35236 1.37792 1.39490 1.42840 1.43049 1.46872 1.48834 1.50279 1.53415 1.70304 5.87536 5.90801 5.91034 8.80720 22.26673 22.31690 22.38712 22.44439 22.48472 22.52044 22.55274 22.56429 22.57335 22.58367 22.63347 22.64050 22.64298 22.66421 22.67087 22.72111 22.74418 22.76373 22.78164 31.46116 31.46223 31.47985 31.50408 31.56440 31.57238 41.54493 217.70882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N N N N N 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 -0.072344 -0.290954 -0.423012 -0.092474 -0.113969 -0.499260 -0.636590 -0.593259 0.282346 0.485196 0.048173 -0.513167 -0.379539 -0.427367 -0.383641 -0.450193 0.098589 0.125615 -0.776935 0.299111 -0.052196 0.509348 -0.445026 -0.355731 -0.040421 -0.189738 -0.263710 0.270446 0.228369 0.243051 0.266911 0.249213 0.233449 0.287853 0.249053 0.235121 0.232138 0.293277 0.341995 0.324006 0.244815 0.312899 0.231337 0.326723 0.323872 0.256622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N N N N C C C C C C C C C C C C C C C C C C C -0.072344 -0.290954 -0.135159 -0.092474 -0.113969 -0.205983 0.029411 0.057336 0.282346 0.485196 0.048173 -0.014352 -0.136488 -0.160457 -0.134428 -0.216744 0.098589 0.125615 -0.060623 0.299111 -0.052196 0.509348 -0.200212 -0.042832 -0.040421 0.041599 -0.007088 0.00000 -1.06448242e+00 -4.67509975e-01 -7.95869217e-01 4.27718570e+02 1.84019270e+00 2.54261417e+02 8.30232001e+00 -1.18654512e+01 1.77269093e+02 -9.4967 -5.7726 -2.3140 -0.0010 -0.0008 0.0014 2.4669 10.9779 13.0025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6967 10.8131 13.0015 41.3361 45.9110 54.0360 56.7408 69.7594 93.5922 104.9624 131.6057 155.9684 177.7853 183.1150 193.8488 207.3238 212.4428 230.1919 247.4661 272.4791 302.1399 306.8566 335.6815 350.8619 360.7734 398.2061 406.5359 409.7326 425.6750 437.8022 438.1940 446.6648 455.2649 504.1389 524.2309 528.7188 540.5666 554.3668 561.0907 572.9270 588.6657 602.3685 615.7951 617.2346 638.0565 660.5258 683.9650 684.7587 703.1234 712.4778 739.5758 746.4912 783.8441 787.8025 808.1350 844.7679 856.2405 858.2380 860.4959 909.7043 909.9533 934.4734 941.1275 966.4293 977.4133 980.5439 990.2243 991.1798 1016.5426 1027.0498 1040.6332 1067.4964 1071.9080 1074.6087 1097.1205 1100.5337 1119.9539 1133.6935 1178.8580 1189.4276 1207.4080 1216.1634 1236.1710 1258.4416 1275.0244 1300.2670 1302.3249 1309.5225 1333.4749 1366.2420 1372.2556 1378.1561 1392.9023 1408.0657 1411.0006 1429.9942 1454.9384 1468.7221 1471.8820 1474.8591 1477.8121 1482.7363 1508.0003 1512.8145 1518.2012 1558.6562 1568.9582 1584.0413 1597.5964 1612.9117 1614.7995 1619.3887 1644.9279 2980.6920 2988.7096 3042.0759 3076.0419 3112.3555 3116.6358 3125.9272 3140.0209 3140.1268 3145.1297 3149.9022 3178.6331 3200.7534 3526.6917 3543.5419 3546.7083 3563.4922 3698.0106 3724.3006 4.8708 5.8381 8.2963 5.2322 5.1572 4.2060 6.7637 6.5210 1.1686 3.6225 5.4039 4.6399 4.7319 5.4152 4.4337 5.6788 6.4592 3.1984 5.7543 4.1410 4.9232 2.7034 2.9236 3.6192 5.8618 1.5925 2.5713 8.7123 3.1641 1.4186 2.5257 1.2412 3.0458 2.8846 1.2763 3.0733 1.2044 3.8911 3.7887 3.4496 3.4403 1.5509 4.4515 4.6963 6.1160 6.3887 4.6509 2.5738 10.1697 9.1675 4.9580 4.8230 8.1896 1.3071 3.9269 1.7281 1.5797 1.2643 4.8443 1.3653 3.6077 2.2544 2.5659 1.4251 5.9080 1.5119 3.1186 1.3085 2.4977 2.6498 1.5757 2.6320 2.2038 2.1435 1.5774 3.1201 1.5473 2.3107 1.0919 1.1358 1.7290 2.3994 1.3027 1.7320 4.2456 3.9613 1.5419 1.6398 2.1870 3.7611 2.3504 2.7916 1.4967 2.8932 3.5719 3.4591 1.1204 1.2266 1.1986 2.3795 2.5424 1.8229 2.8327 2.3359 4.3771 4.4951 6.3332 5.4242 1.4514 1.7044 6.2057 4.7065 4.3229 1.0628 1.0400 1.0983 1.0923 1.0879 1.1009 1.0874 1.0954 1.0922 1.0889 1.0969 1.0956 1.0952 1.0763 1.0442 1.0772 1.0439 1.1051 1.1059 0.0001 0.0004 0.0008 0.0053 0.0064 0.0072 0.0128 0.0187 0.0060 0.0235 0.0551 0.0665 0.0881 0.1070 0.0982 0.1438 0.1718 0.0999 0.2076 0.1811 0.2648 0.1500 0.1941 0.2625 0.4495 0.1488 0.2504 0.8618 0.3378 0.1602 0.2857 0.1459 0.3719 0.4320 0.2066 0.5062 0.2074 0.7045 0.7028 0.6671 0.7024 0.3316 0.9946 1.0542 1.4670 1.6423 1.2819 0.7110 2.9622 2.7418 1.5978 1.5835 2.9646 0.4780 1.5110 0.7266 0.6824 0.5487 2.1134 0.6657 1.7600 1.1599 1.3390 0.7842 3.3254 0.8564 1.8017 0.7574 1.5207 1.6468 1.0054 1.7671 1.4919 1.4584 1.1187 2.2265 1.1435 1.7498 0.8940 0.9468 1.4851 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