Gaussian 09 GINC-KIMIK2080 CBGUSER 000148851 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 476.0368999999997 0 1 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6081.inp" -scrdir="/scratch/" chk=000148851.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148851 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 79 79 16 16 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 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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 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 R49 R50 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 16 17 12 14 13 15 26 44 45 27 46 47 26 48 27 49 10 11 28 29 12 30 31 13 32 33 34 35 36 37 16 18 17 19 22 23 24 38 25 39 22 24 26 23 25 27 40 41 42 43 1.8959 1.8957 1.4208 1.3708 1.4202 1.371 1.3937 1.0148 1.0124 1.3937 1.0147 1.0123 1.3213 1.026 1.3213 1.026 1.5276 1.5315 1.0966 1.0963 1.5221 1.096 1.0968 1.5238 1.0961 1.0969 1.0968 1.0955 1.0956 1.097 1.3948 1.3949 1.3948 1.3949 1.3948 1.3949 1.3948 1.0864 1.3949 1.0864 1.3949 1.3949 1.4543 1.3948 1.3948 1.4543 1.0874 1.0874 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 12 13 26 26 44 27 27 46 26 27 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 3 3 3 10 10 34 4 4 4 11 11 36 3 3 16 4 4 17 1 1 14 2 2 15 14 14 24 15 15 25 22 22 24 23 23 25 16 16 20 17 17 21 18 18 20 19 19 21 5 5 7 6 6 8 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 14 15 44 45 45 46 47 47 48 49 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 16 18 18 17 19 19 14 22 22 15 23 23 24 38 38 25 39 39 24 26 26 25 27 27 20 40 40 21 41 41 20 42 42 21 43 43 7 20 20 8 21 21 116.8305 116.8529 120.1787 123.9156 115.9056 120.181 123.9175 115.9014 108.2943 108.2988 111.2809 109.2347 110.1444 109.9372 109.0214 107.1319 111.6619 110.0059 108.8717 109.2503 109.3014 107.6603 112.2112 109.9683 108.6596 109.2404 109.0453 107.6009 108.8642 109.8038 110.8875 110.3035 108.3386 108.63 109.9525 110.9095 109.5139 108.1119 109.9248 108.3992 121.4946 118.5061 119.9993 121.5001 118.5095 119.9904 121.1581 118.839 120.0028 121.1561 118.8386 120.0053 120.0018 121.1972 118.7892 120.0091 121.2052 118.7734 120.0024 120.036 119.9616 120.0041 120.0406 119.9553 119.9977 119.132 120.8704 119.9987 119.1251 120.8763 119.996 116.9784 123.025 119.9925 116.9784 123.0285 118.7741 121.3475 119.878 118.7737 121.3542 119.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 15 15 15 13 13 44 44 45 45 46 46 47 47 48 48 49 49 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 1 1 14 14 2 2 15 15 14 14 38 38 15 15 39 39 24 24 26 26 22 22 26 26 22 22 24 24 25 25 27 27 23 23 27 27 23 23 25 25 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 12 14 14 13 13 13 15 15 26 26 26 26 27 27 27 27 26 26 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 23 23 23 23 25 25 25 25 27 27 27 27 10 34 35 16 18 11 36 37 17 19 7 20 7 20 8 21 8 21 5 20 6 21 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 22 1 22 24 38 24 38 2 23 2 23 25 39 25 39 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 16 40 16 40 18 42 18 42 5 7 5 7 17 41 17 41 19 43 19 43 6 8 6 8 179.174 58.325 -61.7304 -119.9508 59.9942 -179.7959 -60.2752 59.3204 -119.9465 60.0058 -0.1284 -179.9041 179.9631 0.1874 -0.1218 -179.9149 179.9826 0.1895 0.1148 179.8939 0.1041 179.9004 -178.2528 -56.7771 60.9751 -56.6867 64.789 -177.4588 60.7203 -177.804 -60.0518 -178.648 -56.8401 60.6939 60.196 -177.996 -60.462 -56.9654 64.8425 -177.6235 -60.6331 59.9086 178.6907 177.4548 -62.0035 56.7785 59.888 -179.5703 -60.7882 -59.1887 179.5985 61.4476 178.5887 57.376 -60.775 61.2462 -59.9666 -178.1176 0.013 179.9478 -179.9312 0.0036 -179.9645 1.3009 -0.0187 -178.7532 0.013 179.9455 -179.9386 -0.0062 -179.9572 1.3337 -0.0041 -178.7132 179.9421 -0.0557 0.0057 -179.992 179.949 -0.0674 0.015 179.9986 0.0244 -179.7182 178.7893 -0.9533 0.0056 -179.7177 178.7459 -0.9773 0.0 179.9977 179.9518 -0.0505 -0.015 179.7114 -179.9669 -0.2405 -179.9647 0.2621 -0.0128 -179.7861 -0.0135 -179.9968 179.9575 -0.0258 0.0032 179.709 -179.9678 -0.2619 -179.9655 0.2437 0.0055 -179.7853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 104799 LenC2= 14973 LenP2D= 45284. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 316 RedAO= T EigKep= 4.42D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00362 0.00376 0.00414 0.00457 0.00515 0.01370 0.01418 0.01690 0.01716 0.01775 0.01824 0.01876 0.01907 0.01926 0.01935 0.02077 0.02093 0.02142 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02166 0.02183 0.02269 0.02377 0.02434 0.02602 0.02737 0.03026 0.03555 0.03597 0.03630 0.04753 0.04858 0.04872 0.04978 0.05521 0.05726 0.06015 0.08253 0.08391 0.08423 0.10922 0.11191 0.11899 0.12175 0.12250 0.13514 0.13543 0.14322 0.15955 0.15992 0.15995 0.16000 0.16000 0.16000 0.16004 0.16009 0.16053 0.16174 0.16553 0.18458 0.18581 0.20789 0.21905 0.21939 0.22004 0.22243 0.22373 0.22379 0.22713 0.23489 0.23702 0.24272 0.24611 0.24888 0.24999 0.25000 0.25000 0.25001 0.25046 0.25130 0.25329 0.25448 0.27218 0.29371 0.29793 0.30077 0.30414 0.31407 0.33651 0.34025 0.34033 0.34067 0.34089 0.34098 0.34128 0.34135 0.34184 0.34377 0.34575 0.35037 0.35113 0.35232 0.35269 0.35476 0.35586 0.36084 0.37699 0.42285 0.42375 0.42526 0.42733 0.43089 0.43397 0.43968 0.45182 0.45213 0.45587 0.45660 0.46127 0.46419 0.46479 0.46481 0.46490 0.46502 0.46686 0.46830 0.47066 0.49966 0.50823 0.53231 0.61625 0.65409 RFO step: Lambda=-6.20834050D-08. 1 2 0.00077184 0.00000028 0.00000054 0.00000052 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 R49 R50 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 A82 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 3.69802 3.69801 2.79835 2.62551 2.79840 2.62551 2.64722 1.92327 1.92244 2.64724 1.92327 1.92244 2.49332 1.96644 2.49331 1.96645 2.91722 2.91720 2.09179 2.09179 2.89086 2.09618 2.09296 2.89085 2.09619 2.09296 2.09734 2.09568 2.09568 2.09734 2.69209 2.68057 2.69209 2.68058 2.64320 2.64322 2.66531 2.06625 2.66530 2.06625 2.68485 2.67501 2.83172 2.68483 2.67503 2.83172 2.06647 2.06648 2.07087 2.07087 2.06695 2.06693 2.09305 2.12199 2.05515 2.09303 2.12194 2.05513 1.98309 1.98307 1.95909 1.91586 1.90040 1.90043 1.91588 1.87008 1.97323 1.91751 1.92273 1.88309 1.89504 1.86890 1.97324 1.91750 1.92274 1.88307 1.89503 1.86891 1.86186 1.90689 1.90372 1.93878 1.94524 1.90637 1.86183 1.90369 1.90687 1.94529 1.93878 1.90640 2.04716 2.17415 2.06185 2.04718 2.17414 2.06184 2.08134 2.08407 2.11778 2.08135 2.08406 2.11777 2.10356 2.09507 2.08450 2.10357 2.09507 2.08449 2.06987 2.06150 2.15178 2.06986 2.06149 2.15181 2.10189 2.12547 2.05577 2.10191 2.12544 2.05579 2.11127 2.06384 2.10707 2.11127 2.06384 2.10707 2.19602 2.02046 2.06669 2.19601 2.02051 2.06666 3.10353 1.00631 -1.07647 -3.12539 0.02329 3.10424 -1.07573 1.00705 -3.12614 0.02254 -0.04786 3.08807 2.91732 -0.22993 -0.04812 3.08872 2.91648 -0.22987 -0.04140 3.10599 -0.04106 3.10539 3.10848 -1.07008 0.98476 -1.05861 1.04602 3.10086 0.98354 3.08817 -1.14018 3.10835 -1.07023 0.98463 0.98342 3.08803 -1.14031 -1.05876 1.04585 3.10071 -1.13216 0.94441 3.07468 3.02691 -1.17970 0.95057 1.00706 3.08363 -1.06929 -1.13227 3.07459 0.94426 3.02682 0.95050 -1.17984 1.00697 -1.06935 3.08350 -0.00095 3.13854 3.13403 -0.00967 -3.13703 0.01589 0.01170 -3.11857 -0.00090 3.13863 3.13408 -0.00958 -3.13707 0.01583 0.01167 -3.11862 3.13555 -0.01696 -0.00393 3.12674 3.13553 -0.01702 -0.00399 3.12664 -0.00025 -3.09417 3.13009 0.03617 -0.00030 -3.09411 3.13006 0.03624 0.01538 -3.11573 -3.13465 0.01743 -0.01334 3.07940 3.13716 -0.05329 2.81411 -0.33270 -0.33635 2.80003 0.01536 -3.11570 -3.13475 0.01738 -0.01326 3.07937 3.13731 -0.05324 2.81327 -0.33270 -0.33726 2.79995 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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0.00006 0.00020 0.00023 0.00008 0.00024 0.00014 0.00030 0.00023 0.00013 0.00029 0.00025 0.00014 0.00030 -0.00009 -0.00019 0.00006 -0.00003 0.00013 0.00014 -0.00004 -0.00003 -0.00010 -0.00022 0.00011 0.00000 0.00015 0.00013 -0.00008 -0.00010 -0.00006 -0.00002 0.00004 0.00008 -0.00009 -0.00003 0.00002 0.00008 0.00011 0.00012 0.00010 0.00011 0.00014 0.00008 0.00016 0.00010 0.00004 0.00000 0.00006 0.00002 -0.00011 -0.00012 -0.00014 -0.00015 -0.00048 -0.00039 -0.00045 -0.00037 0.00003 -0.00003 0.00010 0.00004 -0.00011 -0.00005 -0.00018 -0.00012 -0.00020 -0.00066 -0.00013 -0.00059 -0.00001 -0.00001 -0.00011 -0.00004 -0.00013 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00010 -0.00001 0.00011 -0.00001 0.00004 -0.00007 0.00007 0.00005 -0.00008 0.00007 -0.00002 -0.00002 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0.00014 0.00009 0.00013 0.00019 0.00013 0.00017 0.00010 0.00014 0.00014 0.00018 0.00021 0.00022 0.00016 0.00019 0.00020 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00005 0.00002 0.00003 0.00004 0.00013 0.00021 0.00002 0.00010 -0.00015 -0.00021 -0.00003 -0.00009 0.00012 0.00019 -0.00001 0.00005 -0.00015 -0.00019 0.00000 -0.00004 0.00002 -0.00010 -0.00006 -0.00018 0.00002 -0.00007 -0.00005 -0.00014 -0.00008 0.00005 -0.00002 0.00011 -0.00006 0.00002 -0.00002 0.00006 -0.00004 0.00007 -0.00005 0.00006 0.00011 -0.00002 0.00012 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00008 0.00001 0.00009 0.00007 -0.00002 0.00005 -0.00004 0.00031 -0.00014 0.00033 -0.00012 0.00002 0.00002 -0.00020 0.00000 -0.00023 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00001 0.00004 -0.00005 0.00010 0.00004 -0.00007 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00007 -0.00008 0.00000 0.00009 -0.00007 0.00002 0.00008 0.00009 0.00007 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 -0.00004 0.00004 0.00000 0.00006 0.00007 0.00005 -0.00010 -0.00003 -0.00004 0.00007 0.00006 0.00007 -0.00003 -0.00011 -0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00005 -0.00005 0.00000 0.00007 -0.00001 -0.00005 -0.00004 0.00013 -0.00009 -0.00005 0.00015 -0.00010 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00000 0.00007 -0.00012 0.00005 0.00031 0.00035 0.00033 0.00004 -0.00001 0.00014 0.00017 0.00019 0.00015 0.00006 -0.00024 -0.00014 -0.00031 -0.00021 0.00018 -0.00081 0.00046 -0.00053 -0.00001 -0.00012 -0.00043 0.00058 0.00019 0.00013 0.00016 0.00023 0.00016 0.00019 0.00017 0.00011 0.00014 0.00022 0.00014 0.00018 0.00019 0.00012 0.00015 0.00024 0.00017 0.00021 0.00033 0.00039 0.00025 0.00036 0.00043 0.00028 0.00035 0.00042 0.00027 0.00024 0.00014 0.00031 0.00027 0.00017 0.00034 0.00027 0.00017 0.00034 0.00004 0.00002 0.00008 0.00006 -0.00002 -0.00006 -0.00007 -0.00011 0.00002 -0.00002 0.00010 0.00006 0.00001 -0.00005 -0.00008 -0.00014 -0.00005 -0.00012 -0.00003 -0.00010 -0.00007 -0.00010 -0.00003 -0.00006 0.00003 0.00017 0.00008 0.00022 0.00008 0.00011 0.00014 0.00016 0.00000 0.00006 0.00002 0.00009 0.00000 -0.00014 -0.00002 -0.00016 -0.00047 -0.00038 -0.00045 -0.00035 0.00002 0.00005 0.00011 0.00013 -0.00004 -0.00008 -0.00013 -0.00017 0.00012 -0.00079 0.00021 -0.00071 3.69804 3.69803 2.79814 2.62550 2.79817 2.62551 2.64720 1.92326 1.92244 2.64721 1.92326 1.92245 2.49328 1.96640 2.49327 1.96640 2.91720 2.91718 2.09179 2.09179 2.89090 2.09618 2.09295 2.89090 2.09619 2.09295 2.09735 2.09569 2.09569 2.09735 2.69207 2.68055 2.69207 2.68055 2.64318 2.64319 2.66536 2.06624 2.66535 2.06624 2.68488 2.67496 2.83182 2.68488 2.67496 2.83180 2.06647 2.06647 2.07087 2.07087 2.06698 2.06695 2.09312 2.12191 2.05515 2.09312 2.12187 2.05516 1.98317 1.98316 1.95916 1.91584 1.90040 1.90043 1.91586 1.87004 1.97319 1.91752 1.92275 1.88305 1.89507 1.86891 1.97319 1.91753 1.92277 1.88303 1.89507 1.86891 1.86192 1.90697 1.90377 1.93868 1.94521 1.90633 1.86191 1.90375 1.90695 1.94526 1.93867 1.90635 2.04716 2.17410 2.06190 2.04718 2.17408 2.06190 2.08134 2.08407 2.11777 2.08135 2.08406 2.11777 2.10352 2.09506 2.08455 2.10353 2.09506 2.08454 2.06992 2.06145 2.15178 2.06992 2.06148 2.15175 2.10185 2.12561 2.05568 2.10186 2.12559 2.05569 2.11125 2.06382 2.10711 2.11125 2.06383 2.10710 2.19606 2.02042 2.06669 2.19608 2.02039 2.06671 3.10384 1.00666 -1.07614 -3.12535 0.02328 3.10438 -1.07556 1.00724 -3.12599 0.02260 -0.04811 3.08793 2.91701 -0.23014 -0.04795 3.08791 2.91693 -0.23040 -0.04140 3.10588 -0.04150 3.10597 3.10867 -1.06995 0.98492 -1.05838 1.04618 3.10105 0.98371 3.08827 -1.14004 3.10856 -1.07008 0.98481 0.98361 3.08815 -1.14015 -1.05851 1.04602 3.10091 -1.13183 0.94481 3.07493 3.02727 -1.17927 0.95085 1.00741 3.08406 -1.06901 -1.13204 3.07473 0.94457 3.02709 0.95067 -1.17950 1.00723 -1.06918 3.08383 -0.00091 3.13856 3.13411 -0.00961 -3.13704 0.01582 0.01164 -3.11868 -0.00088 3.13861 3.13418 -0.00952 -3.13706 0.01578 0.01159 -3.11876 3.13550 -0.01708 -0.00396 3.12664 3.13546 -0.01713 -0.00402 3.12658 -0.00022 -3.09400 3.13017 0.03639 -0.00022 -3.09401 3.13019 0.03641 0.01538 -3.11566 -3.13463 0.01751 -0.01334 3.07926 3.13714 -0.05345 2.81363 -0.33308 -0.33680 2.79967 0.01538 -3.11565 -3.13464 0.01751 -0.01331 3.07929 3.13718 -0.05341 2.81339 -0.33350 -0.33706 2.79924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.003708 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115013e-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 R49 R50 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 16 17 12 14 13 15 26 44 45 27 46 47 26 48 27 49 10 11 28 29 12 30 31 13 32 33 34 35 36 37 16 18 17 19 22 23 24 38 25 39 22 24 26 23 25 27 40 41 42 43 1.9569 1.9569 1.4808 1.3894 1.4809 1.3894 1.4008 1.0178 1.0173 1.4009 1.0177 1.0173 1.3194 1.0406 1.3194 1.0406 1.5437 1.5437 1.1069 1.1069 1.5298 1.1093 1.1075 1.5298 1.1093 1.1075 1.1099 1.109 1.109 1.1099 1.4246 1.4185 1.4246 1.4185 1.3987 1.3987 1.4104 1.0934 1.4104 1.0934 1.4208 1.4156 1.4985 1.4208 1.4156 1.4985 1.0935 1.0935 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 12 13 26 26 44 27 27 46 26 27 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 3 3 3 10 10 34 4 4 4 11 11 36 3 3 16 4 4 17 1 1 14 2 2 15 14 14 24 15 15 25 22 22 24 23 23 25 16 16 20 17 17 21 18 18 20 19 19 21 5 5 7 6 6 8 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 14 15 44 45 45 46 47 47 48 49 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 16 18 18 17 19 19 14 22 22 15 23 23 24 38 38 25 39 39 24 26 26 25 27 27 20 40 40 21 41 41 20 42 42 21 43 43 7 20 20 8 21 21 118.4277 118.4263 119.9232 121.5811 117.7514 119.9219 121.5782 117.7505 113.6226 113.6213 112.2476 109.7708 108.8852 108.8867 109.772 107.1476 113.0579 109.865 110.1642 107.8929 108.5776 107.0803 113.058 109.8649 110.165 107.892 108.5774 107.0806 106.6768 109.2569 109.0753 111.0841 111.4543 109.2272 106.6752 109.0736 109.2558 111.4571 111.0839 109.2288 117.2934 124.5699 118.1355 117.2946 124.5692 118.135 119.2518 119.4083 121.3398 119.2525 119.4079 121.3396 120.5249 120.0386 119.4333 120.5257 120.0387 119.4324 118.5948 118.1155 123.2878 118.5941 118.1145 123.2895 120.4297 121.7806 117.7869 120.4305 121.7785 117.7882 120.9671 118.2493 120.7264 120.9669 118.2494 120.7262 125.8227 115.7641 118.4125 125.8221 115.7668 118.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 15 15 15 13 13 44 44 45 45 46 46 47 47 48 48 49 49 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 3 3 18 18 3 3 16 16 4 4 19 19 4 4 17 17 1 1 14 14 2 2 15 15 14 14 38 38 15 15 39 39 24 24 26 26 22 22 26 26 22 22 24 24 25 25 27 27 23 23 27 27 23 23 25 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 12 12 12 14 14 13 13 13 15 15 26 26 26 26 27 27 27 27 26 26 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 23 23 23 23 25 25 25 25 27 27 27 10 34 35 16 18 11 36 37 17 19 7 20 7 20 8 21 8 21 5 20 6 21 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 22 1 22 24 38 24 38 2 23 2 23 25 39 25 39 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 16 40 16 40 18 42 18 42 5 7 5 7 17 41 17 41 19 43 19 43 6 8 6 177.8193 57.6573 -61.677 -179.0715 1.3343 177.8599 -61.6348 57.6998 -179.1146 1.2916 -2.7424 176.9334 167.1503 -13.1739 -2.7572 176.9705 167.1018 -13.1704 -2.3718 177.9602 -2.3528 177.926 178.1025 -61.311 56.4227 -60.6539 59.9325 177.6663 56.3525 176.9389 -65.3274 178.0952 -61.3195 56.415 56.3456 176.9308 -65.3347 -60.6624 59.9229 177.6574 -64.868 54.111 176.1662 173.4295 -67.5916 54.4636 57.7003 176.6793 -61.2655 -64.8743 176.1612 54.1022 173.4238 54.4594 -67.5997 57.6949 -61.2695 176.6714 -0.0544 179.825 179.5666 -0.554 -179.7384 0.9102 0.6706 -178.6808 -0.0513 179.8304 179.5694 -0.5489 -179.7408 0.907 0.6686 -178.6837 179.6538 -0.9715 -0.2254 179.1492 179.6527 -0.9754 -0.2288 179.1431 -0.0145 -177.2828 179.3408 2.0725 -0.0171 -177.2796 179.339 2.0765 0.8812 -178.5179 -179.6023 0.9986 -0.7642 176.4364 179.746 -3.0534 161.2365 -19.0623 -19.2714 160.4298 0.8798 -178.5166 -179.6078 0.9957 -0.7599 176.4348 179.7547 -3.0506 161.1885 -19.0625 -19.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 476.0368999999997 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259166 0.000000 3.124949 5.795924 0.000000 5.726887 3.124999 5.587064 0.000000 6.585970 10.501812 6.443237 11.571005 0.000000 10.519047 6.585859 11.618929 6.443530 17.009887 0.000000 5.402634 9.249156 6.383331 10.865757 2.336882 15.703974 0.000000 9.291518 5.402514 10.936407 6.383576 15.716511 2.336842 14.197251 0.000000 4.370934 4.430426 2.903437 2.923711 9.229143 9.263838 8.940566 8.988871 0.000000 4.868976 5.768941 2.394555 4.338728 8.543863 10.744617 8.636235 10.493815 1.527603 0.000000 5.693594 4.900138 4.319200 2.411652 10.718979 8.547630 10.445560 8.649610 1.531511 2.525337 0.000000 4.122674 5.939818 1.420808 5.277490 7.067182 11.597394 7.219434 11.066447 2.523268 1.522087 3.882118 0.000000 5.862259 4.122313 5.271519 1.420235 11.564191 7.067636 11.007574 7.219677 2.536123 3.888128 1.523809 5.059244 0.000000 2.876831 6.338771 1.370833 6.674365 5.109249 12.500433 5.034708 11.604947 4.174017 3.674736 5.640923 2.378250 6.498447 0.000000 6.299817 2.876668 6.696393 1.371004 12.467529 5.109387 11.551252 5.034771 4.205011 5.668246 3.688195 6.520111 2.378187 7.690053 0.000000 1.895865 5.868712 2.412969 6.851481 4.898861 12.214597 4.206016 11.087041 4.783806 4.668031 6.263374 3.469803 6.846227 1.394801 7.674576 0.000000 5.858961 1.895702 6.900246 2.413195 12.195502 4.898918 11.047106 4.206026 4.830625 6.312559 4.688744 6.894946 3.469753 7.698800 1.394816 7.432648 0.000000 4.177980 7.667467 2.377001 7.857794 4.270910 13.834844 4.818665 12.971097 5.193941 4.345520 6.609047 2.954059 7.632974 1.394907 8.946748 2.415949 9.019916 0.000000 7.630425 4.177766 7.871347 2.377202 13.802805 4.270912 12.920726 4.818558 5.214207 6.619315 4.347818 7.640215 2.954417 8.942423 1.394921 8.995162 2.415866 10.173112 0.000000 4.155718 8.119266 4.160204 9.150583 2.483257 14.574399 2.403189 13.353515 6.888832 6.390404 8.387969 4.956236 9.141966 2.789684 10.023711 2.415930 9.766791 2.415927 11.353764 0.000000 8.126268 4.155597 9.198615 4.160522 14.566094 2.483254 13.329215 2.403101 6.928015 8.422435 6.400462 9.180803 4.956588 10.052971 2.789832 9.778215 2.415989 11.382637 2.415908 12.131238 0.000000 2.844460 6.878387 3.679206 8.156913 3.745690 13.314323 2.811419 12.030871 6.156414 5.954605 7.648444 4.636126 8.218476 2.415932 8.920051 1.394837 8.561701 2.789718 10.265606 1.394871 10.893335 0.000000 6.892080 2.844375 8.215789 3.679520 13.307703 3.745667 12.006476 2.811346 6.204228 7.697566 5.972092 8.272107 4.636283 8.957310 2.416047 8.579075 1.394921 10.301368 2.789644 10.896569 1.394841 9.635890 0.000000 4.685376 8.465383 3.655716 9.018815 2.876101 14.814877 3.665163 13.786655 6.480302 5.705328 7.934033 4.263934 8.884570 2.416000 10.035659 2.789742 9.970937 1.394824 11.312113 1.394904 12.353875 2.416045 11.196900 0.000000 8.449801 4.685248 9.046863 3.656065 14.794774 2.876006 13.750109 3.664988 6.507412 7.951122 5.708391 8.902894 4.264412 10.046441 2.416186 9.963516 2.789778 11.324916 1.394922 12.339197 1.394834 11.177347 2.415980 12.406345 0.000000 5.304361 9.248159 5.614504 10.504455 1.393730 15.744190 1.321257 14.396596 8.324002 7.826885 9.829777 6.371414 10.550274 4.244029 11.322967 3.746975 10.972975 3.746366 12.673081 1.454346 13.318858 2.468121 12.041435 2.467224 13.608825 0.000000 9.271293 5.304286 10.560715 5.614786 15.746032 1.393667 14.384794 1.321279 8.365145 9.866251 7.835974 10.594429 6.371734 11.362271 4.244143 10.997196 3.747044 12.710744 3.746292 13.330279 1.454311 12.051332 2.468121 13.633127 2.467055 14.464523 0.000000 4.176460 3.720465 3.237017 2.601683 9.182427 8.922899 8.759110 8.500730 1.096553 2.153992 2.166394 2.733161 2.786543 4.307104 3.827820 4.725488 4.294791 5.374765 4.978369 6.839825 6.519217 6.037047 5.689404 6.557831 6.221649 8.226772 7.949339 0.000000 3.634978 4.209436 2.583042 3.245587 8.880168 9.225421 8.438173 8.807350 1.096320 2.165412 2.154508 2.778923 2.746955 3.791366 4.332848 4.232987 4.761391 4.957339 5.400251 6.470118 6.880737 5.626904 6.079134 6.190259 6.591599 7.897317 8.271397 1.764256 0.000000 5.776932 6.237866 3.338692 4.513008 9.129410 10.936399 9.347656 10.814507 2.163435 1.096026 2.744181 2.148964 4.176404 4.504688 5.879420 5.528166 6.642474 5.004939 6.729767 7.095367 8.667096 6.751786 8.024850 6.330579 8.097278 8.496173 10.120766 2.519741 3.072054 0.000000 5.335700 6.511534 2.641438 4.916724 8.759599 11.191251 8.977076 11.048659 2.149544 1.096842 2.760693 2.150225 4.166171 3.945313 6.221954 5.043834 6.941963 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7.655609 4.313673 12.872957 4.866139 12.825335 5.094002 4.400283 6.594327 2.902422 7.537259 1.418498 8.659665 2.438738 9.064645 0.000000 8.369391 4.248764 7.656044 2.485751 12.872129 4.313884 12.824008 4.866088 5.094209 6.594465 4.400248 7.537532 2.902388 8.659635 1.418502 9.064141 2.438731 9.533830 0.000000 4.250316 10.232023 4.246481 9.439735 2.456152 13.924086 2.422347 14.124951 7.018951 6.551866 8.486155 5.168136 9.237251 2.859276 10.279105 2.447037 10.708426 2.459207 10.958320 0.000000 10.232261 4.250310 9.440905 4.246499 13.924158 2.456198 14.124343 2.422320 7.019556 8.486620 6.551887 9.238085 5.168138 10.279887 2.859288 10.708755 2.447046 10.959146 2.459206 12.301730 0.000000 2.911012 10.023547 3.698799 8.852634 3.723837 13.243594 2.825708 13.655551 6.431573 6.111855 7.802632 4.926934 8.481344 2.461436 9.674762 1.398723 10.258528 2.821578 10.210769 1.420760 11.707679 0.000000 10.023820 2.911006 8.853855 3.698814 13.243676 3.723742 13.655025 2.825643 6.432260 7.803141 6.111894 8.482242 4.926950 9.675593 2.461434 10.258903 1.398730 10.211656 2.821562 11.707736 1.420753 11.250278 0.000000 4.763886 9.449018 3.756325 8.885561 2.914212 13.740335 3.709876 13.722320 6.427352 5.803857 7.937876 4.312463 8.800973 2.456375 9.802377 2.806992 10.143992 1.410423 10.635357 1.415554 11.941570 2.438747 11.211616 0.000000 9.448831 4.763884 8.886346 3.756327 13.739937 2.914469 13.721291 3.709865 6.427726 7.938158 5.803830 8.801503 4.312428 9.802733 2.456381 10.143881 2.806995 10.635744 1.410416 11.941120 1.415563 11.211107 2.438740 11.662943 0.000000 5.401536 11.482641 5.742572 10.824982 1.400849 14.982316 1.319409 15.203967 8.490756 8.047118 9.960218 6.647228 10.658751 4.356826 11.595985 3.798478 11.966565 3.852925 12.244086 1.498481 13.472877 2.504111 12.894914 2.564691 13.156773 0.000000 11.483253 5.401506 10.826442 5.742591 14.982882 1.400859 15.203748 1.319403 8.491468 9.960791 8.047149 10.659791 6.647236 11.597120 4.356839 11.967282 3.798476 12.245277 3.852938 13.473291 1.498482 12.895266 2.504093 13.157623 2.564719 14.573444 0.000000 5.567161 4.032994 3.415119 2.598242 9.050880 8.673634 9.345722 8.513815 1.106928 2.182755 2.171316 2.822418 2.774906 4.502052 3.784234 5.439952 4.380160 5.124549 4.833758 7.097826 6.458817 6.660987 5.711170 6.411495 6.071255 8.528093 7.902801 0.000000 4.032095 5.568244 2.598216 3.415323 8.673041 9.052064 8.513015 9.347040 1.106926 2.171304 2.182758 2.774947 2.822488 3.783897 4.502692 4.379463 5.440980 4.833572 5.125055 6.458154 7.098956 5.710369 6.662213 6.070876 6.412276 7.902027 8.529404 1.781316 0.000000 6.107132 5.767671 3.372117 4.464371 9.306284 10.936737 9.640118 10.666651 2.185702 1.109251 2.823889 2.147876 4.234357 4.577254 5.830030 5.772580 6.450562 5.008243 6.859351 7.315374 8.642132 7.021078 7.844840 6.414632 8.191764 8.792391 10.117532 2.520305 3.092086 0.000000 4.801298 6.929902 2.616833 4.964991 9.022425 11.229727 8.912971 11.335528 2.188264 1.107547 2.789130 2.155563 4.232369 3.952240 6.304218 4.859212 7.205491 4.791773 7.046970 6.777383 9.119627 6.202216 8.555760 6.156598 8.430402 8.267633 10.605194 3.101599 2.546461 1.782912 0.000000 5.767541 6.107202 4.464514 3.372111 10.936537 9.306533 10.666674 9.639896 2.185692 2.823954 1.109255 4.234445 2.147860 5.830086 4.577230 6.450516 5.772574 6.859429 5.008179 8.642060 7.315335 7.844743 7.021056 8.191783 6.414557 10.117416 8.792356 3.092093 2.520247 3.205082 2.594929 0.000000 6.929496 4.801022 4.964962 2.616764 11.229074 9.022287 11.335121 8.912311 2.188262 2.789079 1.107544 4.232309 2.155552 6.304013 3.952003 7.205130 4.858871 7.046792 4.791555 9.119183 6.776999 8.555296 6.201809 8.430107 6.156289 10.604653 8.267193 2.546535 3.101601 2.594804 3.087894 1.782916 0.000000 5.046361 5.866894 2.123370 5.181397 6.958228 10.980759 7.549724 10.711855 2.790125 2.189423 4.246209 1.109862 5.249787 2.740857 6.308112 4.075861 6.686333 2.830994 7.366237 5.149946 8.821158 5.095129 7.958269 4.170624 8.543287 6.573939 10.195695 2.595199 3.063389 2.550576 3.090671 4.787171 4.480875 0.000000 5.052527 7.362728 2.120393 6.321306 7.120013 12.443879 7.508410 12.267815 3.529887 2.193421 4.752043 1.108986 6.063496 2.765776 7.588950 4.100023 8.136790 2.866701 8.566911 5.197090 10.270025 5.130378 9.468929 4.215580 9.848158 6.626451 11.697892 3.819287 3.812529 2.468645 2.522243 4.941631 4.899200 1.808949 0.000000 7.362090 5.052257 6.321373 2.120395 12.443065 7.119792 12.266926 7.507609 3.529890 4.752069 2.193448 6.063522 1.108984 7.588705 2.765454 8.136235 4.099598 8.566703 2.866330 10.269307 5.196520 9.468158 5.129829 9.847716 4.215080 11.696978 6.625826 3.812531 3.819326 4.941580 4.899295 2.468641 2.522299 6.256520 6.932880 0.000000 5.865993 5.046706 5.181427 2.123382 10.979805 6.958875 10.710603 7.550192 2.790043 4.246193 2.189414 5.249771 1.109863 6.307731 2.741138 6.685543 4.076256 7.365910 2.831242 8.820189 5.150429 7.957214 5.095611 8.542666 4.170980 10.194496 6.574491 3.063196 2.595214 4.787080 4.480953 2.550611 3.090658 5.389559 6.256492 1.808966 0.000000 5.111434 7.930084 2.761300 7.453012 4.963242 12.916113 5.827221 12.681528 4.943825 4.097746 6.422988 2.576439 7.451583 2.181857 8.510709 3.436394 8.826138 1.093413 9.508463 3.442854 10.876566 3.914822 10.018481 2.168070 10.630252 4.730248 12.183873 4.871040 4.924131 4.483308 4.619237 6.777443 6.711693 2.330736 2.348072 8.467268 7.438028 0.000000 7.929102 5.111439 7.453069 2.761295 12.914936 4.963516 12.679881 5.827169 4.943774 6.422946 4.097669 7.451571 2.576369 8.510299 2.181860 8.825246 3.436386 9.508094 1.093410 10.875385 3.442846 10.017222 3.914803 10.629506 2.168051 12.182353 4.730257 4.924028 4.871127 6.777291 6.711720 4.483214 4.619136 7.438044 8.467228 2.347899 2.330736 9.551748 0.000000 3.036249 10.817951 4.584495 9.530228 4.013103 13.575435 2.454280 14.145558 7.207870 6.989341 8.504570 5.903353 9.087877 3.461350 10.280367 2.182514 10.911005 3.914696 10.695213 2.159384 12.192791 1.093531 11.838554 3.418576 11.643903 2.660468 13.330956 7.483460 6.387664 7.949973 6.999938 8.477069 9.328499 6.111230 6.140432 10.040229 8.463075 5.007738 10.447404 0.000000 10.818488 3.036203 9.531666 4.584493 13.575870 4.012934 14.145342 2.454231 7.208651 8.505157 6.989374 9.088942 5.903361 10.281468 3.461335 10.911670 2.182498 10.696393 3.914680 12.193171 2.159393 11.838867 1.093533 11.644730 3.418583 13.330926 2.660463 6.388591 7.484838 8.477189 9.329017 7.949940 6.999460 8.464332 10.041154 6.139838 6.111740 10.448949 5.007720 12.453166 0.000000 5.858505 9.841709 4.637348 9.560463 2.637614 14.420352 4.077471 14.254468 7.170182 6.467956 8.690003 4.940834 9.584240 3.435352 10.473928 3.901742 10.704361 2.157155 11.388520 2.188580 12.578913 3.441043 11.762656 1.095858 12.393377 2.815686 13.772083 7.059814 6.926456 6.939882 6.886100 9.004319 9.086955 4.676224 4.703694 10.638476 9.398028 2.466697 11.451108 4.332719 12.115946 0.000000 9.841473 5.858499 9.561178 4.637339 14.419952 2.638063 14.253388 4.077481 7.170468 8.690225 6.467888 9.584702 4.940764 10.474232 3.435352 10.704205 3.901740 11.388855 2.157146 12.578424 2.188583 11.762104 3.441032 12.393335 1.095855 13.771198 2.815724 6.926734 7.060472 9.004259 9.087197 6.939759 6.885787 9.398579 10.638857 4.703194 4.676514 11.451789 2.466672 12.115072 4.332727 13.171875 0.000000 7.474061 12.600663 7.530368 12.358602 1.017750 16.277872 2.687732 16.323160 10.164213 9.694169 11.680841 8.217273 12.362482 6.151830 13.069895 5.811039 13.263383 5.324003 13.800781 3.395529 14.794300 4.575601 14.123703 3.919448 14.632953 2.102521 15.812528 10.052277 9.668901 10.317549 10.027614 11.941433 12.245052 7.966503 8.112285 13.433892 11.947264 5.947947 13.851842 4.699528 14.428329 3.561485 15.299657 0.000000 6.793246 10.982887 6.278695 10.888746 1.017312 15.032791 3.320399 14.929925 8.751377 8.279755 10.289324 6.783977 10.991099 4.962905 11.625582 4.953792 11.758469 3.947581 12.453270 2.641352 13.415297 3.994152 12.658210 2.622721 13.309689 2.118954 14.470681 8.550430 8.361881 8.828662 8.729811 10.642311 10.781879 6.412397 6.708622 12.076952 10.666396 4.432484 12.567145 4.493448 12.936554 2.109755 14.044377 1.742110 0.000000 12.601049 7.473844 12.359855 7.530473 16.277788 1.017750 16.322239 2.687711 10.164861 11.681408 9.694407 12.363345 8.217507 13.070699 6.151930 13.263733 5.810971 13.801558 5.324251 14.794155 3.395570 14.123566 4.575462 14.633283 3.919738 15.811860 2.102517 9.669452 10.053441 11.941604 12.245699 10.317820 10.027482 11.948168 13.434671 8.112124 7.967159 13.852971 5.948289 14.427833 4.699274 15.299977 3.562007 17.060019 15.839793 0.000000 10.982986 6.792952 10.889773 6.278815 15.032148 1.017310 14.928527 3.320322 8.751968 10.289882 8.280141 10.991803 6.784349 11.626059 4.963016 11.758457 4.953665 12.453667 3.947932 13.414689 2.641366 12.657643 3.993932 13.309575 2.623156 14.469519 2.118933 8.362263 8.551455 10.642542 10.782597 8.829162 8.729908 10.667052 12.077605 6.708757 6.413111 12.567911 4.432986 12.935616 4.493104 14.044235 2.110690 15.839206 14.650006 1.742100 0.000000 6.456310 13.267494 7.445682 12.498515 2.563140 16.267756 1.040597 16.661612 10.206690 9.820367 11.623300 8.483502 12.251425 6.095520 13.203748 5.247679 13.618177 5.774203 13.728450 3.340222 14.945719 3.852164 14.474813 4.527332 14.582090 1.980912 15.979901 10.305659 9.514461 10.626880 9.939976 11.696048 12.341973 8.482281 8.466951 13.260803 11.683193 6.684480 13.609049 3.426041 14.927591 4.715317 15.108663 2.411532 3.558556 17.055327 15.696621 0.000000 13.268192 6.456096 12.499990 7.445607 16.268477 2.563101 16.661488 1.040599 10.207330 11.623769 9.820269 12.252424 8.483418 13.204940 6.095452 13.618980 5.247555 13.729714 5.774196 14.946242 3.340187 14.475274 3.852027 14.583039 4.527375 15.980008 1.980894 9.515188 10.306950 11.696007 12.342391 10.626709 9.939352 11.684376 13.261661 8.466236 8.482764 13.610633 6.684496 14.927736 3.425856 15.109649 4.715432 17.056167 15.697966 2.411467 3.558431 17.385525 0.000000 0.1902081 0.0393003 0.0384717 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= 287 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 104799 LenC2= 14750 LenP2D= 44315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 316 RedAO= T EigKep= 5.28D-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= 49 MxSgA2= 49. 1 Closed 1 1 1 -1131.41387624275 -1131.37375957056 0.040116672188 -1131.71748589663 -0.343726326066 -1130.84603762780 0.871448268830 -1131.83333304803 -0.987295420236 -1131.91652484883 -0.083191800804 -1131.91934622281 -0.002821373973 -1131.91946398244 -0.000117759635 -1131.91953718981 -0.000073207369 -1131.91953974600 -0.000002556190 -1131.91954017650 -0.000000430501 -1131.91954026408 -0.000000087579 -1131.91954026849 -0.000000004413 -1131.91954027231 -0.000000003819 -1131.91954027258 -0.000000000266 -1131.91954027264 -0.000000000060 -1131.91954027 16 1.110292241346e+03 -6.898451402123e+03 2.521112229621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322008 IEndB= 322008 NGot= 402653184 MDV= 402447989 LenX= 402447989 LenY= 402347692 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. -1.12506175e-02 -2.94485941e+00 -4.45321721e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 35 8 8 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 1 1 1 0.019812796 0.006203102 0.003470023 -0.019817524 0.006559040 -0.003096641 0.016885761 0.009930813 0.028848014 -0.018443599 0.009351941 -0.029366188 -0.001796056 -0.017695188 -0.001054928 0.001547181 -0.017753733 0.000754940 0.015466113 -0.000613704 0.002959117 -0.015530952 -0.000372348 -0.002708056 0.002471009 -0.003487136 0.000903338 0.000295973 0.007852515 0.005575238 -0.000390791 0.008980046 -0.008401884 0.007649999 -0.023537064 -0.018090790 -0.008205293 -0.023038965 0.020818147 -0.001660081 -0.012007365 -0.004086241 0.001286194 -0.012352009 0.003968424 -0.008259939 0.007025214 0.000425051 0.008340602 0.006920977 -0.000364976 -0.015261981 -0.001517140 -0.001891088 0.015354188 -0.001809108 0.001627541 -0.011444972 -0.003394910 -0.002375060 0.011442015 -0.003569951 0.002196399 0.010750585 0.008269373 0.003872694 -0.010759192 0.008408253 -0.003624673 0.002646979 -0.015510143 -0.000117531 -0.002978816 -0.015548546 -0.000151813 -0.020325285 0.030518448 -0.002659123 0.020758658 0.030272632 0.002756043 0.003003289 0.004263262 -0.003723569 -0.003258380 0.004327995 0.003618161 -0.000026754 -0.004389806 -0.006459771 -0.003515373 -0.005364173 0.004815372 0.000399562 -0.003988786 0.006616803 0.003171771 -0.005732121 -0.004914906 0.001230715 0.004884751 -0.007349314 -0.009285084 -0.004156365 -0.003707570 0.009275506 -0.004216948 0.003410446 -0.001078586 0.004929145 0.007565387 0.003350696 -0.005756648 0.000316615 -0.003446893 -0.005672778 -0.000354544 -0.005107049 0.004338800 -0.000829483 0.005181704 0.004268163 0.000822764 -0.007212034 -0.000683551 -0.001043050 0.007222119 -0.000802468 0.000928546 0.000274952 0.003066803 0.000210482 0.000394545 -0.004423980 -0.000093978 -0.000182889 0.003121337 -0.000153065 -0.000449283 -0.004465172 0.000038190 -0.008063510 0.014248165 -0.000818438 0.008287407 0.014119335 0.000918944 0.030518448 0.009521019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.96054683534 -1131.96061269415 -0.000065858814 -1131.96061092605 0.000001768105 -1131.96061327524 -0.000002349197 -1131.96061332697 -0.000000051732 -1131.96061333608 -0.000000009102 -1131.96061333611 -0.000000000029 -1131.96061333629 -0.000000000183 -1131.96061333631 -0.000000000017 -1131.96061334 9 1.108706572892e+03 -6.793290578764e+03 2.469339478984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322008 IEndB= 322008 NGot= 402653184 MDV= 402447989 LenX= 402447989 LenY= 402347692 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. (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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-9.922518 -9.921794 -9.921787 -9.919672 -9.919667 -9.913404 -9.913402 -9.905479 -9.905472 -9.892257 -0.980709 -0.980634 -0.868384 -0.868382 -0.797277 -0.796962 -0.775215 -0.775171 -0.746521 -0.746089 -0.740979 -0.714184 -0.689507 -0.682165 -0.673555 -0.667388 -0.634159 -0.593489 -0.580381 -0.571261 -0.561317 -0.543227 -0.530398 -0.520480 -0.517461 -0.498568 -0.497320 -0.486974 -0.484309 -0.469502 -0.469297 -0.442167 -0.431687 -0.427614 -0.419690 -0.417508 -0.412826 -0.404445 -0.402084 -0.393139 -0.386114 -0.380794 -0.377935 -0.368920 -0.363487 -0.346725 -0.345877 -0.344750 -0.339165 -0.336106 -0.329568 -0.324357 -0.322185 -0.310793 -0.302703 -0.292818 -0.291381 -0.283093 -0.278815 -0.275450 -0.273140 -0.272938 -0.242286 -0.242184 -0.224976 -0.224923 -0.209077 -0.209053 -0.204319 -0.204265 -0.193875 -0.193736 -0.060014 -0.059920 -0.048177 -0.048102 -0.041171 -0.041079 0.021841 0.021983 0.039011 0.043040 0.045453 0.048009 0.049089 0.050404 0.053843 0.059065 0.063548 0.064862 0.083337 0.085369 0.086146 0.087728 0.101078 0.104263 0.106384 0.109197 0.116527 0.122388 0.128547 0.135420 0.139159 0.141337 0.145747 0.156738 0.158422 0.159454 0.172075 0.176579 0.178848 0.183686 0.186408 0.190424 0.192697 0.203747 0.206006 0.207412 0.209469 0.213993 0.214139 0.230538 0.235422 0.241854 0.246327 0.258802 0.271281 0.273161 0.274051 0.275273 0.280071 0.284236 0.285062 0.285281 0.297566 0.300825 0.308305 0.312292 0.314670 0.321977 0.328768 0.336969 0.345589 0.348627 0.350849 0.351983 0.352791 0.354034 0.365134 0.374375 0.376360 0.377002 0.379792 0.381959 0.384687 0.389317 0.393999 0.398126 0.399708 0.403787 0.407089 0.409136 0.416397 0.417948 0.422535 0.425941 0.432307 0.432319 0.440652 0.444275 0.448415 0.450980 0.457937 0.460518 0.463237 0.463325 0.469859 0.479688 0.485102 0.485126 0.488259 0.495845 0.507609 0.511548 0.513337 0.513546 0.520224 0.529237 0.532245 0.550089 0.578793 0.582298 0.592163 0.601402 0.601428 0.617648 0.621223 0.632613 0.652081 0.672614 0.673733 0.675197 0.701025 0.702536 0.703636 0.730921 0.775027 0.775421 0.781233 0.805069 0.813112 0.821028 0.843805 0.844979 0.857688 0.867471 0.885481 0.888828 0.900895 0.906810 0.916671 0.927441 0.943163 0.949785 0.951687 0.966292 0.966541 0.978340 0.985446 0.992996 1.015017 1.017812 1.048273 1.053272 1.054631 1.058768 1.072498 1.074472 1.082251 1.097226 1.107980 1.111467 1.117873 1.131416 1.151564 1.159552 1.188802 1.211706 1.236115 1.278303 1.282817 1.300356 1.302165 1.303098 1.331572 1.334232 1.368470 1.435725 1.441821 1.464713 1.470738 1.477429 1.799405 1.808638 7.783582 7.851139 22.263494 22.269300 22.478396 22.505712 22.505933 22.532261 22.557168 22.557607 22.597052 22.604397 22.606151 22.654314 22.656889 22.664800 22.678419 22.719529 22.722569 22.781855 22.783192 31.440492 31.440568 31.548480 31.548511 41.560181 41.560889 29.115624 29.115626 22.046795 22.046796 22.047844 22.047843 15.956168 15.956172 15.957977 15.957982 15.958464 15.958978 15.955858 15.955880 15.954059 15.954066 15.954668 15.954672 15.954356 15.954356 15.953314 15.953314 15.956524 15.957269 15.957795 2.525789 2.527714 1.853426 1.853431 1.460699 1.464483 2.005710 2.005935 1.045123 0.953802 1.320186 1.553045 1.718792 1.620473 1.420910 1.503004 1.591810 1.641865 1.673986 1.532406 1.445901 1.578611 1.479273 1.588051 1.448359 1.259206 1.272185 1.464557 1.485660 1.476052 1.465990 1.044541 1.445668 1.459994 1.236640 1.291963 1.422211 1.264160 1.299800 1.344043 1.339060 1.156848 1.231810 1.150365 1.061937 1.379395 1.379897 1.478036 1.305798 1.476802 1.298532 1.514739 1.400874 1.435267 1.252780 1.290944 1.959005 1.589635 1.527453 1.599194 0.887211 0.904134 0.826226 0.835026 1.202386 1.201343 1.675114 1.677997 1.662247 1.663501 1.679590 1.682281 1.683508 1.686394 1.413358 1.415205 1.453087 1.454761 1.885130 1.892086 0.854687 1.449542 1.334361 0.687644 0.989535 1.609861 0.529983 0.379886 0.916916 0.480543 0.962245 1.228446 1.170534 1.297421 1.421924 1.762561 1.665066 1.114442 1.387779 1.391772 1.238992 0.918183 1.212321 1.157786 1.471088 1.914678 1.606789 1.515114 1.454188 1.758203 1.385910 1.430258 1.675013 1.328240 1.364206 1.548685 1.598497 1.387396 1.328620 1.290418 1.338899 1.490473 1.587242 1.557442 1.637002 1.816900 1.513318 1.157953 1.459625 1.247301 1.404063 1.337427 1.400825 1.336700 1.471529 1.570074 1.313364 1.486629 1.433340 1.215685 1.661545 1.720956 1.662426 1.411935 1.478983 1.755960 1.407065 1.486694 1.875719 1.615285 1.883559 1.891184 1.672124 1.693231 1.825695 1.866775 1.646072 1.909732 1.745321 1.710295 2.157717 2.041628 2.257668 1.585422 2.285296 2.040936 2.201833 1.949717 1.572057 1.615403 1.860745 1.742632 1.639524 1.657211 2.204764 2.094878 1.693188 1.532715 1.889858 1.968455 1.728944 2.115592 1.959066 1.790325 2.389328 2.140584 1.872392 1.816924 2.185872 2.138976 2.244048 2.573745 2.622560 2.162148 2.423998 2.980320 2.765445 2.171492 1.729755 2.435165 2.150760 2.522484 2.103439 2.279800 2.439698 2.216888 2.703481 2.698650 2.289948 2.264430 2.175571 2.753285 2.823073 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C C H H H H H H H H H H H H H H H H H H H H H H 0.046392 0.047026 -0.265166 -0.265563 -0.688666 -0.688633 -0.368262 -0.368302 -0.342912 -0.404916 -0.404270 -0.307381 -0.305591 0.576438 0.576246 -0.470438 -0.470816 -0.396630 -0.397103 0.424971 0.425112 -0.329983 -0.329870 -0.358722 -0.358685 0.075018 0.074973 0.229583 0.231565 0.199451 0.206623 0.200158 0.204414 0.215427 0.201380 0.201081 0.214698 0.249469 0.249590 0.305579 0.305556 0.203206 0.203224 0.319111 0.306180 0.319110 0.306185 0.202087 0.202058 0.00000 -13.96405 -9.98153 -9.98153 -9.98050 -9.98050 -9.96290 -9.96290 -9.95798 -9.95798 -9.92252 -9.92252 -9.92179 -9.92179 -9.91967 -9.91967 -9.91340 -9.91340 -9.90548 -9.90547 -9.89226 -0.98071 -0.98063 -0.86838 -0.86838 -0.79728 -0.79696 -0.77522 -0.77517 -0.74652 -0.74609 -0.74098 -0.71418 -0.68951 -0.68217 -0.67355 -0.66739 -0.63416 -0.59349 -0.58038 -0.57126 -0.56132 -0.54323 -0.53040 -0.52048 -0.51746 -0.49857 -0.49732 -0.48697 -0.48431 -0.46950 -0.46930 -0.44217 -0.43169 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198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.21342 0.78707 1.25448 1.35664 1.04486 0.45214 0.53645 0.27863 0.02562 0.02732 0.01710 1.21342 0.78707 1.25433 1.35673 1.04493 0.45182 0.53672 0.27866 0.02564 0.02729 0.01711 1.13233 0.85933 0.94556 0.90860 1.13857 1.15727 1.13486 0.32897 0.33381 0.31488 1.13233 0.85933 0.94556 0.90860 1.13727 1.15862 1.13478 0.32787 0.33501 0.31480 1.15910 0.83136 0.81819 0.73108 1.05182 1.12136 0.97042 0.32430 0.43887 0.21015 1.15910 0.83136 0.81820 0.73108 1.05088 1.12209 0.97062 0.32291 0.43996 0.21043 1.15982 0.83039 0.88544 0.79691 0.93085 0.94927 1.03508 0.21195 0.24768 0.32774 1.15982 0.83039 0.88544 0.79693 0.93101 0.94927 1.03491 0.21080 0.24895 0.32759 1.17427 0.81427 0.72323 0.62454 0.85268 0.88347 0.93067 0.04416 0.12592 0.18159 1.17427 0.81417 0.72330 0.64169 0.86052 0.88628 0.92104 0.05737 0.14576 0.18189 1.17427 0.81417 0.72331 0.64169 0.86041 0.88640 0.92105 0.05718 0.14594 0.18189 1.17443 0.81410 0.74597 0.64085 0.92301 0.88926 0.76503 0.14141 0.12942 0.09200 1.17443 0.81410 0.74597 0.64086 0.92261 0.88978 0.76490 0.14099 0.12990 0.09195 1.17442 0.81398 0.77575 0.26754 0.79800 0.80407 0.93995 0.06409 0.05714 -0.22038 1.17442 0.81398 0.77574 0.26755 0.79777 0.80426 0.93999 0.06326 0.05818 -0.22059 1.17445 0.81392 0.73259 0.78393 0.86859 0.88591 0.79152 0.16797 0.21879 -0.00989 1.17445 0.81392 0.73259 0.78392 0.86892 0.88553 0.79156 0.16729 0.21956 -0.00997 1.17430 0.81412 0.74646 0.52668 0.86954 0.86399 0.90792 0.11010 0.19088 0.14739 1.17430 0.81412 0.74646 0.52666 0.87005 0.86343 0.90798 0.10899 0.19193 0.14740 1.17434 0.81397 0.75552 0.43467 0.85667 0.84488 0.91053 0.03211 0.07855 -0.26553 1.17434 0.81397 0.75552 0.43467 0.85702 0.84448 0.91057 0.03089 0.08001 -0.26567 1.17438 0.81393 0.75621 0.55897 0.84113 0.82606 0.94771 0.07500 0.15768 0.16516 1.17438 0.81393 0.75622 0.55897 0.84184 0.82523 0.94781 0.07434 0.15828 0.16522 1.17437 0.81400 0.74672 0.57408 0.86385 0.83244 0.91967 0.18827 0.15684 0.10915 1.17437 0.81400 0.74672 0.57409 0.86447 0.83174 0.91974 0.18767 0.15760 0.10907 1.17452 0.81403 0.78311 0.26242 0.84997 0.82043 0.84599 0.14307 0.16368 0.07554 1.17452 0.81403 0.78311 0.26245 0.85060 0.81977 0.84602 0.14259 0.16418 0.07550 0.51139 0.26065 0.51139 0.26064 0.51051 0.29127 0.51082 0.27418 0.51050 0.29127 0.51082 0.27418 0.51308 0.27391 0.51486 0.26424 0.51486 0.26423 0.51308 0.27391 0.51617 0.22697 0.51617 0.22696 0.50369 0.19462 0.50369 0.19462 0.51686 0.26235 0.51686 0.26226 0.49430 0.19154 0.49412 0.19096 0.49430 0.19154 0.49412 0.19094 0.50587 0.28098 0.50587 0.28099 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 47 48 49 Br Br O O 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 H H H 0.006263 0.006266 -0.254167 -0.254174 -0.656647 -0.656620 -0.375117 -0.375102 -0.354803 -0.406307 -0.406293 -0.315489 -0.315496 0.525439 0.525428 -0.427785 -0.427777 -0.351383 -0.351331 0.364296 0.364202 -0.316234 -0.316220 -0.379385 -0.379460 0.067239 0.067214 0.227960 0.227973 0.198225 0.215002 0.198222 0.215002 0.213016 0.220894 0.220904 0.213012 0.256864 0.256866 0.301693 0.301690 0.220788 0.220884 0.314160 0.314922 0.314156 0.314937 0.213145 0.213133 0.00000 -1.57165747e-05 3.49302676e-01 -4.78528835e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.8878 -0.0012 0.8878 -153.5088 -156.1993 -184.7012 0.0353 67.9853 -0.1569 11.2943 8.6038 -19.8981 0.0353 67.9853 -0.1569 2.0930 164.8150 1.5932 -1.1769 385.3617 0.4613 -0.3753 45.1275 0.2326 45.7696 -23204.4478 -3120.9804 -3015.3764 27.6170 4428.3722 17.7617 -5.3246 2045.7503 -4.6698 -3704.2893 -5304.2942 -1054.0972 -7.9743 771.7849 8.8677 0 -1131.9606133 4.425E-9 2.09E-5 8.3970488,6.396721,-14.7937698,0.0262278,50.5453999,-0.1166233 C01 [X(C19H22Br2N4O2)] -0.0000157 0.3493027 -0.0004785 @ 0.000001874 0.000002973 0.000000450 -0.000002271 0.000002982 -0.000000978 -0.000000757 -0.000009229 -0.000038477 0.000004215 -0.000017216 0.000046631 -0.000005743 0.000004940 0.000020248 0.000010841 -0.000017896 -0.000019050 -0.000008849 0.000013965 -0.000025121 0.000035492 -0.000003284 0.000021822 0.000000292 -0.000012554 0.000000767 0.000007372 -0.000001896 0.000002080 -0.000013745 -0.000003871 0.000000334 -0.000016459 0.000029970 0.000035706 0.000021070 0.000038075 -0.000044296 -0.000019159 -0.000000542 -0.000000573 0.000018194 -0.000000567 0.000000694 -0.000009026 0.000005410 -0.000013822 0.000009288 0.000008922 0.000015120 0.000034460 -0.000031330 -0.000000550 -0.000039225 -0.000030443 0.000000627 0.000036478 -0.000040667 -0.000046582 -0.000015456 -0.000064143 0.000057965 0.000030814 -0.000007027 0.000039214 -0.000034206 -0.000011476 -0.000045726 -0.000037338 0.000044686 0.000032746 0.000046663 0.000044129 -0.000037605 -0.000028484 0.000019123 0.000012597 -0.000038174 0.000093584 -0.000023973 -0.000003193 0.000000704 -0.000001389 0.000003189 0.000000477 0.000001091 0.000001113 0.000000614 -0.000000495 -0.000000473 0.000001754 -0.000004753 -0.000000207 -0.000000047 -0.000000930 0.000000347 0.000001404 0.000003447 0.000007178 -0.000007077 -0.000001126 -0.000002817 0.000001078 0.000002300 0.000001954 0.000001112 -0.000001367 -0.000005891 -0.000005742 0.000001731 0.000003272 0.000006120 0.000002356 -0.000004243 0.000005817 -0.000001844 -0.000012984 0.000003404 -0.000008727 0.000014115 0.000004317 0.000010944 0.000001466 -0.000013662 -0.000001164 0.000002109 -0.000006511 0.000003658 0.000003483 -0.000005341 -0.000005418 0.000004954 0.000002839 0.000003458 0.000000260 -0.000008648 0.000005678 -0.000006148 -0.000006191 0.000002512 0.000014930 -0.000013840 0.000006501 -0.000010575 -0.000019201 -0.000006711 476.0368999999997 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000148851 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H22Br2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 476.0368999999997 0 1 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7186.inp" -scrdir="/scratch/" chk=000148851-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 000148851 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 79 79 16 16 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 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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 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| 0.000411 0.000070 0.057387 0.024688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.2839424344 316 726 316 97 97 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 49 49 49 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 0 0 0 476.0368999999997 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.234640 0.000000 3.054716 7.286458 0.000000 7.285519 3.054754 5.801274 0.000000 6.621362 11.684333 6.524435 11.380735 0.000000 11.684718 6.621226 11.382010 6.524542 15.471065 0.000000 5.461932 12.428351 6.428772 11.552202 2.422137 15.507344 0.000000 12.429051 5.461828 11.553700 6.428705 15.508151 2.422134 15.909098 0.000000 4.988489 4.989175 2.978018 2.978061 9.153111 9.153781 9.207735 9.208403 0.000000 5.014903 5.991512 2.415207 4.357981 8.677748 10.671523 8.813874 10.612706 1.543728 0.000000 5.991040 5.015016 4.358013 2.415201 10.670932 8.677980 10.612220 8.813751 1.543716 2.563332 0.000000 4.520149 6.534218 1.480822 5.363029 7.202749 11.373855 7.502334 11.266852 2.563822 1.529778 3.934611 0.000000 6.533459 4.520233 5.363065 1.480851 11.372957 7.202962 11.265813 7.502216 2.563808 3.934607 1.529771 5.127357 0.000000 2.929757 8.107119 1.389358 6.916429 5.151082 12.124729 5.092026 12.296476 4.254344 3.725791 5.692309 2.466169 6.589936 0.000000 8.106602 2.929758 6.916905 1.389362 12.123890 5.151183 12.295242 5.091962 4.254657 5.692493 3.725794 6.590258 2.466179 7.928221 0.000000 1.956909 9.018506 2.403117 7.624492 4.884152 12.345471 4.216594 12.757994 5.107109 4.807269 6.439743 3.760921 7.169593 1.424596 8.521293 0.000000 9.018431 1.956904 7.625395 2.403131 12.345088 4.884122 12.757152 4.216525 5.107688 6.440134 4.807310 7.170263 3.760950 8.521756 1.424591 9.198068 0.000000 4.248767 8.369964 2.485752 7.655609 4.313673 12.872957 4.866139 12.825334 5.094002 4.400283 6.594326 2.902422 7.537259 1.418499 8.659665 2.438739 9.064645 0.000000 8.369391 4.248764 7.656044 2.485751 12.872130 4.313884 12.824008 4.866088 5.094209 6.594465 4.400248 7.537531 2.902388 8.659635 1.418502 9.064141 2.438731 9.533831 0.000000 4.250316 10.232023 4.246481 9.439735 2.456152 13.924086 2.422347 14.124950 7.018950 6.551866 8.486155 5.168137 9.237250 2.859276 10.279105 2.447037 10.708425 2.459207 10.958320 0.000000 10.232262 4.250310 9.440906 4.246499 13.924159 2.456198 14.124343 2.422319 7.019556 8.486620 6.551887 9.238084 5.168138 10.279886 2.859288 10.708755 2.447046 10.959146 2.459206 12.301730 0.000000 2.911011 10.023548 3.698799 8.852634 3.723837 13.243594 2.825708 13.655550 6.431572 6.111854 7.802631 4.926934 8.481343 2.461436 9.674762 1.398723 10.258528 2.821578 10.210768 1.420760 11.707678 0.000000 10.023820 2.911006 8.853855 3.698814 13.243676 3.723742 13.655025 2.825643 6.432260 7.803141 6.111893 8.482242 4.926949 9.675593 2.461434 10.258903 1.398729 10.211656 2.821562 11.707736 1.420752 11.250278 0.000000 4.763887 9.449018 3.756325 8.885561 2.914212 13.740334 3.709876 13.722319 6.427352 5.803857 7.937876 4.312463 8.800973 2.456375 9.802376 2.806992 10.143992 1.410423 10.635357 1.415555 11.941570 2.438747 11.211616 0.000000 9.448831 4.763884 8.886345 3.756327 13.739937 2.914470 13.721290 3.709865 6.427725 7.938157 5.803830 8.801502 4.312428 9.802732 2.456381 10.143881 2.806995 10.635744 1.410416 11.941120 1.415563 11.211106 2.438739 11.662943 0.000000 5.401536 11.482641 5.742573 10.824982 1.400848 14.982316 1.319409 15.203967 8.490756 8.047118 9.960218 6.647228 10.658751 4.356827 11.595985 3.798478 11.966565 3.852925 12.244086 1.498482 13.472877 2.504112 12.894914 2.564691 13.156773 0.000000 11.483253 5.401506 10.826442 5.742591 14.982882 1.400859 15.203748 1.319402 8.491468 9.960792 8.047149 10.659790 6.647236 11.597119 4.356839 11.967282 3.798476 12.245277 3.852938 13.473291 1.498483 12.895266 2.504093 13.157623 2.564719 14.573444 0.000000 5.567161 4.032994 3.415119 2.598242 9.050880 8.673634 9.345721 8.513815 1.106928 2.182755 2.171315 2.822417 2.774906 4.502051 3.784234 5.439952 4.380161 5.124548 4.833758 7.097825 6.458817 6.660986 5.711170 6.411494 6.071254 8.528092 7.902801 0.000000 4.032096 5.568244 2.598217 3.415323 8.673042 9.052064 8.513015 9.347039 1.106926 2.171304 2.182757 2.774947 2.822487 3.783898 4.502692 4.379464 5.440980 4.833573 5.125055 6.458154 7.098956 5.710369 6.662212 6.070876 6.412276 7.902028 8.529404 1.781316 0.000000 6.107132 5.767671 3.372116 4.464371 9.306284 10.936737 9.640118 10.666651 2.185702 1.109251 2.823889 2.147876 4.234357 4.577253 5.830030 5.772580 6.450562 5.008243 6.859351 7.315374 8.642132 7.021077 7.844840 6.414632 8.191763 8.792391 10.117532 2.520305 3.092086 0.000000 4.801298 6.929903 2.616832 4.964990 9.022425 11.229727 8.912970 11.335527 2.188264 1.107547 2.789129 2.155563 4.232369 3.952239 6.304218 4.859212 7.205491 4.791773 7.046969 6.777383 9.119627 6.202216 8.555760 6.156598 8.430401 8.267633 10.605194 3.101599 2.546461 1.782913 0.000000 5.767542 6.107203 4.464514 3.372111 10.936537 9.306533 10.666674 9.639896 2.185692 2.823954 1.109255 4.234445 2.147860 5.830085 4.577230 6.450517 5.772575 6.859429 5.008179 8.642060 7.315335 7.844742 7.021056 8.191783 6.414557 10.117416 8.792357 3.092093 2.520247 3.205082 2.594928 0.000000 6.929497 4.801023 4.964962 2.616764 11.229075 9.022287 11.335120 8.912311 2.188262 2.789079 1.107545 4.232309 2.155552 6.304012 3.952003 7.205131 4.858871 7.046792 4.791556 9.119183 6.776999 8.555296 6.201809 8.430107 6.156289 10.604654 8.267194 2.546536 3.101601 2.594804 3.087894 1.782916 0.000000 5.046360 5.866895 2.123370 5.181398 6.958228 10.980760 7.549723 10.711855 2.790125 2.189423 4.246208 1.109861 5.249787 2.740857 6.308112 4.075861 6.686334 2.830993 7.366238 5.149945 8.821158 5.095128 7.958269 4.170624 8.543287 6.573938 10.195696 2.595199 3.063390 2.550577 3.090671 4.787171 4.480876 0.000000 5.052527 7.362729 2.120392 6.321307 7.120012 12.443879 7.508409 12.267815 3.529887 2.193421 4.752043 1.108987 6.063496 2.765776 7.588950 4.100024 8.136791 2.866701 8.566912 5.197090 10.270025 5.130377 9.468929 4.215580 9.848158 6.626451 11.697893 3.819287 3.812530 2.468645 2.522243 4.941631 4.899200 1.808949 0.000000 7.362090 5.052258 6.321373 2.120395 12.443066 7.119792 12.266926 7.507608 3.529891 4.752069 2.193449 6.063522 1.108984 7.588705 2.765454 8.136236 4.099598 8.566703 2.866330 10.269307 5.196520 9.468158 5.129828 9.847716 4.215080 11.696979 6.625826 3.812532 3.819326 4.941581 4.899295 2.468642 2.522299 6.256521 6.932881 0.000000 5.865994 5.046707 5.181427 2.123381 10.979806 6.958875 10.710603 7.550191 2.790043 4.246194 2.189414 5.249771 1.109862 6.307732 2.741137 6.685543 4.076256 7.365910 2.831242 8.820190 5.150429 7.957215 5.095610 8.542666 4.170980 10.194497 6.574491 3.063196 2.595214 4.787080 4.480953 2.550611 3.090658 5.389560 6.256493 1.808966 0.000000 5.111434 7.930084 2.761300 7.453012 4.963243 12.916113 5.827221 12.681527 4.943825 4.097746 6.422988 2.576440 7.451583 2.181857 8.510708 3.436394 8.826138 1.093413 9.508463 3.442853 10.876566 3.914822 10.018481 2.168070 10.630251 4.730248 12.183873 4.871039 4.924131 4.483308 4.619237 6.777443 6.711693 2.330735 2.348071 8.467269 7.438028 0.000000 7.929103 5.111439 7.453069 2.761295 12.914936 4.963515 12.679881 5.827168 4.943775 6.422946 4.097670 7.451571 2.576370 8.510299 2.181860 8.825247 3.436386 9.508095 1.093410 10.875385 3.442845 10.017222 3.914802 10.629506 2.168051 12.182354 4.730256 4.924028 4.871127 6.777292 6.711721 4.483215 4.619137 7.438045 8.467229 2.347899 2.330736 9.551748 0.000000 3.036249 10.817951 4.584495 9.530228 4.013103 13.575435 2.454280 14.145558 7.207870 6.989341 8.504569 5.903352 9.087876 3.461350 10.280367 2.182513 10.911005 3.914696 10.695213 2.159384 12.192792 1.093531 11.838554 3.418576 11.643903 2.660469 13.330956 7.483460 6.387665 7.949973 6.999937 8.477069 9.328499 6.111229 6.140431 10.040229 8.463075 5.007738 10.447405 0.000000 10.818488 3.036202 9.531665 4.584493 13.575870 4.012934 14.145341 2.454231 7.208651 8.505157 6.989374 9.088941 5.903360 10.281467 3.461335 10.911669 2.182498 10.696393 3.914680 12.193170 2.159393 11.838866 1.093533 11.644729 3.418582 13.330925 2.660463 6.388591 7.484837 8.477189 9.329017 7.949940 6.999460 8.464332 10.041154 6.139838 6.111740 10.448949 5.007720 12.453165 0.000000 5.858505 9.841710 4.637349 9.560464 2.637614 14.420353 4.077471 14.254468 7.170183 6.467957 8.690003 4.940835 9.584240 3.435353 10.473929 3.901742 10.704361 2.157155 11.388520 2.188580 12.578913 3.441043 11.762657 1.095858 12.393377 2.815685 13.772083 7.059814 6.926457 6.939883 6.886101 9.004319 9.086956 4.676224 4.703694 10.638476 9.398029 2.466697 11.451109 4.332719 12.115945 0.000000 9.841474 5.858499 9.561178 4.637340 14.419953 2.638063 14.253388 4.077480 7.170468 8.690225 6.467888 9.584702 4.940764 10.474232 3.435353 10.704205 3.901740 11.388855 2.157146 12.578425 2.188583 11.762104 3.441032 12.393335 1.095855 13.771199 2.815723 6.926735 7.060472 9.004260 9.087197 6.939759 6.885788 9.398580 10.638858 4.703194 4.676514 11.451789 2.466672 12.115072 4.332726 13.171875 0.000000 7.474061 12.600664 7.530369 12.358602 1.017750 16.277872 2.687732 16.323160 10.164213 9.694169 11.680841 8.217273 12.362482 6.151830 13.069895 5.811039 13.263383 5.324003 13.800781 3.395529 14.794301 4.575602 14.123703 3.919448 14.632953 2.102521 15.812528 10.052277 9.668901 10.317549 10.027614 11.941434 12.245053 7.966503 8.112284 13.433893 11.947265 5.947947 13.851842 4.699528 14.428329 3.561485 15.299657 0.000000 6.793246 10.982886 6.278694 10.888745 1.017313 15.032790 3.320399 14.929924 8.751377 8.279755 10.289323 6.783977 10.991098 4.962904 11.625581 4.953792 11.758469 3.947581 12.453270 2.641352 13.415297 3.994153 12.658210 2.622720 13.309688 2.118954 14.470680 8.550429 8.361881 8.828661 8.729811 10.642311 10.781879 6.412396 6.708621 12.076952 10.666396 4.432484 12.567145 4.493448 12.936553 2.109754 14.044377 1.742111 0.000000 12.601049 7.473844 12.359855 7.530474 16.277789 1.017750 16.322239 2.687711 10.164861 11.681408 9.694408 12.363345 8.217507 13.070699 6.151930 13.263733 5.810971 13.801558 5.324251 14.794154 3.395571 14.123566 4.575462 14.633283 3.919739 15.811860 2.102517 9.669452 10.053441 11.941604 12.245699 10.317821 10.027482 11.948168 13.434672 8.112124 7.967159 13.852971 5.948288 14.427833 4.699275 15.299977 3.562007 17.060019 15.839793 0.000000 10.982986 6.792951 10.889772 6.278815 15.032148 1.017310 14.928527 3.320322 8.751968 10.289882 8.280141 10.991802 6.784349 11.626059 4.963016 11.758457 4.953665 12.453667 3.947932 13.414688 2.641366 12.657643 3.993932 13.309574 2.623156 14.469518 2.118933 8.362262 8.551455 10.642542 10.782596 8.829162 8.729908 10.667052 12.077605 6.708757 6.413111 12.567911 4.432985 12.935615 4.493104 14.044235 2.110689 15.839206 14.650005 1.742101 0.000000 6.456310 13.267494 7.445682 12.498515 2.563139 16.267756 1.040598 16.661612 10.206690 9.820367 11.623300 8.483502 12.251425 6.095520 13.203747 5.247679 13.618177 5.774203 13.728450 3.340222 14.945719 3.852165 14.474813 4.527332 14.582090 1.980912 15.979901 10.305659 9.514461 10.626880 9.939975 11.696048 12.341973 8.482281 8.466950 13.260804 11.683194 6.684479 13.609049 3.426041 14.927590 4.715316 15.108663 2.411531 3.558556 17.055327 15.696621 0.000000 13.268192 6.456095 12.499990 7.445607 16.268476 2.563101 16.661487 1.040599 10.207330 11.623769 9.820270 12.252423 8.483418 13.204939 6.095452 13.618980 5.247554 13.729714 5.774196 14.946241 3.340187 14.475273 3.852027 14.583039 4.527375 15.980007 1.980894 9.515188 10.306950 11.696007 12.342391 10.626709 9.939352 11.684376 13.261661 8.466236 8.482764 13.610632 6.684495 14.927736 3.425856 15.109649 4.715431 17.056167 15.697965 2.411468 3.558431 17.385525 0.000000 C19H22Br2N4O2 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 0 0 0 476.0368999999997 AuxInfo=1/0/N:9,10,11,24,25,18,19,12,13,22,23,20,21,16,17,14,15,26,27,1,2,7,5,8,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.2/rA:49BrBrOONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3s10;s4s11;s3;s4;s1s14;s2s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s5s7s20;s6s8s21;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s22;s23;s24;s25;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1902081 0.0393003 0.0384717 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= 104799 LenC2= 14750 LenP2D= 44315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 316 RedAO= T EigKep= 5.28D-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= 49 MxSgA2= 49. 1 Closed 1 1 1 -1131.48595233226 -1131.34998805735 0.135964274908 -1131.73176513322 -0.381777075865 -1131.82397989685 -0.092214763627 -1131.95098146096 -0.127001564118 -1131.95842577081 -0.007444309847 -1131.96025128871 -0.001825517896 -1131.96048691910 -0.000235630393 -1131.96051683626 -0.000029917162 -1131.96051978977 -0.000002953506 -1131.96051998589 -0.000000196118 -1131.96052001540 -0.000000029517 -1131.96052001677 -0.000000001366 -1131.96052001799 -0.000000001221 -1131.96052001796 0.000000000028 -1131.96052001794 0.000000000025 -1131.96052002 16 1.108706839109e+03 -6.793290871726e+03 2.469339570165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322528 IEndB= 322528 NGot= 402653184 MDV= 402447469 LenX= 402447469 LenY= 402347172 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652374 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= 570000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 6.42D+02 1.11D+01. AX will form 150 AO Fock derivatives at one time. 149 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.93D+02 2.69D+00. 149 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.36D+00 1.54D-01. 147 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 5.65D-04 1.49D-03. 98 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 9.21D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.76D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.14D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 705 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.970 -29.642 305.209 -0.005 -0.027 236.519 495.078 -17.839 641.465 -0.030 -0.097 394.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8299.500S 2017-07-22T18:54:51.000+02:00 -18.80148 -18.80148 -14.01848 -14.01848 -13.96405 -13.96405 -9.98152 -9.98152 -9.98051 -9.98051 -9.96290 -9.96290 -9.95799 -9.95798 -9.92252 -9.92252 -9.92180 -9.92179 -9.91967 -9.91966 -9.91340 -9.91340 -9.90548 -9.90547 -9.89226 -0.98070 -0.98063 -0.86838 -0.86838 -0.79728 -0.79696 -0.77522 -0.77517 -0.74652 -0.74609 -0.74098 -0.71418 -0.68951 -0.68216 -0.67355 -0.66739 -0.63416 -0.59349 -0.58038 -0.57126 -0.56132 -0.54323 -0.53040 -0.52048 -0.51746 -0.49857 -0.49732 -0.48697 -0.48431 -0.46950 -0.46930 -0.44216 -0.43168 -0.42761 -0.41969 -0.41751 -0.41283 -0.40444 -0.40208 -0.39314 -0.38611 -0.38079 -0.37794 -0.36892 -0.36349 -0.34672 -0.34588 -0.34475 -0.33916 -0.33611 -0.32957 -0.32436 -0.32218 -0.31079 -0.30270 -0.29282 -0.29138 -0.28309 -0.27881 -0.27545 -0.27314 -0.27294 -0.24229 -0.24219 -0.22497 -0.22492 -0.20908 -0.20905 -0.20432 -0.20427 -0.19388 -0.19374 -0.06001 -0.05992 -0.04817 -0.04810 -0.04117 -0.04108 0.02184 0.02199 0.03902 0.04305 0.04543 0.04796 0.04910 0.05041 0.05385 0.05905 0.06351 0.06489 0.08332 0.08537 0.08614 0.08773 0.10108 0.10426 0.10639 0.10919 0.11652 0.12239 0.12854 0.13543 0.13916 0.14133 0.14576 0.15674 0.15843 0.15945 0.17207 0.17658 0.17885 0.18369 0.18641 0.19043 0.19269 0.20375 0.20600 0.20740 0.20949 0.21400 0.21416 0.23055 0.23543 0.24186 0.24633 0.25880 0.27128 0.27317 0.27407 0.27528 0.28007 0.28424 0.28506 0.28529 0.29756 0.30082 0.30831 0.31232 0.31468 0.32197 0.32877 0.33697 0.34557 0.34862 0.35084 0.35197 0.35276 0.35401 0.36512 0.37437 0.37635 0.37702 0.37978 0.38196 0.38467 0.38931 0.39400 0.39814 0.39970 0.40381 0.40709 0.40912 0.41639 0.41798 0.42253 0.42595 0.43231 0.43232 0.44064 0.44427 0.44843 0.45099 0.45795 0.46050 0.46322 0.46332 0.46983 0.47975 0.48514 0.48516 0.48829 0.49584 0.50760 0.51155 0.51332 0.51352 0.52020 0.52922 0.53224 0.55008 0.57879 0.58230 0.59217 0.60142 0.60145 0.61766 0.62123 0.63260 0.65208 0.67267 0.67374 0.67521 0.70098 0.70252 0.70363 0.73089 0.77503 0.77542 0.78123 0.80508 0.81313 0.82103 0.84381 0.84500 0.85769 0.86747 0.88548 0.88883 0.90090 0.90683 0.91667 0.92745 0.94317 0.94978 0.95169 0.96629 0.96654 0.97836 0.98546 0.99301 1.01503 1.01782 1.04828 1.05329 1.05464 1.05878 1.07253 1.07450 1.08225 1.09723 1.10801 1.11151 1.11788 1.13142 1.15159 1.15956 1.18882 1.21170 1.23613 1.27830 1.28282 1.30036 1.30217 1.30311 1.33159 1.33425 1.36849 1.43571 1.44181 1.46470 1.47071 1.47743 1.79942 1.80866 7.78357 7.85112 22.26349 22.26930 22.47840 22.50571 22.50593 22.53226 22.55717 22.55761 22.59705 22.60440 22.60615 22.65432 22.65689 22.66480 22.67842 22.71953 22.72257 22.78185 22.78319 31.44049 31.44057 31.54848 31.54851 41.56019 41.56090 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 47 48 49 Br Br O O 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 H H H 0.006310 0.006315 -0.254254 -0.254258 -0.656640 -0.656615 -0.375098 -0.375085 -0.354563 -0.406415 -0.406404 -0.315240 -0.315249 0.525651 0.525642 -0.427834 -0.427821 -0.351582 -0.351539 0.364380 0.364284 -0.316351 -0.316344 -0.379380 -0.379448 0.067216 0.067194 0.227909 0.227922 0.198224 0.215014 0.198220 0.215014 0.212930 0.220823 0.220834 0.212928 0.256870 0.256873 0.301703 0.301699 0.220793 0.220889 0.314148 0.314929 0.314144 0.314944 0.213162 0.213151 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 Br Br O O N N N N C C C C C C C C C C C C C C C C C C C 0.006310 0.006315 -0.254254 -0.254258 -0.027562 -0.027526 -0.161936 -0.161934 0.101268 0.006823 0.006831 0.118513 0.118513 0.525651 0.525642 -0.427834 -0.427821 -0.094712 -0.094666 0.364380 0.364284 -0.014648 -0.014645 -0.158587 -0.158559 0.067216 0.067194 0.00002 -6.65161827e-04 5.86095272e-04 3.49310110e-01 3.25970157e+02 -2.96422820e+01 3.05209410e+02 -5.44501715e-03 -2.70173127e-02 2.36519354e+02 -7.1546 -3.8512 -3.7294 -0.0855 -0.0670 0.0002 5.5569 9.2689 9.2946 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 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