Gaussian 09 GINC-KIMIK2103 CBGUSER 000146939 EM64L-G09RevD.01 20-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 388.2517999999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25977.inp" -scrdir="/scratch/" chk=000146939.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146939 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 21 22 22 23 23 25 25 26 26 27 28 28 28 29 29 29 13 17 15 28 20 29 24 11 12 16 24 30 42 9 30 10 30 10 46 13 15 14 19 14 18 17 22 23 24 20 31 21 32 21 33 25 34 26 35 27 36 27 37 38 39 40 41 43 44 45 1.3588 1.3655 1.3354 1.4388 1.3633 1.4258 1.2539 1.3681 1.386 1.3953 1.415 1.4027 1.0174 1.3404 1.3213 1.3274 1.3506 1.3403 1.0145 1.3487 1.4087 1.4038 1.4005 1.407 1.4032 1.3771 1.3886 1.3886 1.4263 1.399 1.0861 1.3991 1.0816 1.3946 1.0856 1.3948 1.0833 1.3949 1.0823 1.3948 1.0862 1.3949 1.0862 1.0861 1.0951 1.0936 1.0919 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 20 11 11 12 24 24 30 9 10 7 7 10 8 5 5 13 5 5 14 1 1 11 12 12 13 2 2 11 5 5 22 1 1 15 14 14 20 12 12 21 3 3 18 19 19 20 16 16 25 16 16 26 4 4 6 22 22 27 23 23 27 25 25 26 2 2 2 39 39 40 3 3 3 43 43 44 6 6 7 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 17 28 29 12 16 16 30 42 42 30 30 10 46 46 9 13 15 15 14 19 19 11 14 14 13 18 18 11 17 17 22 23 23 15 24 24 20 31 31 21 32 32 18 21 21 20 33 33 25 34 34 26 35 35 6 17 17 27 36 36 27 37 37 26 38 38 39 40 41 40 41 41 43 44 45 44 45 45 7 8 8 104.3402 117.9795 116.9934 108.245 125.2215 126.5335 129.033 117.491 113.4749 98.4079 105.0878 116.1042 121.9653 121.9305 104.5237 107.514 143.5064 108.9796 109.2493 129.3523 121.3985 110.768 137.7889 111.4431 103.5487 120.1417 136.3096 128.9395 128.3333 102.7272 119.5429 119.5641 120.893 113.1849 116.6756 130.1394 118.5116 120.8441 120.6443 117.8357 124.6375 117.249 119.4672 119.6186 120.9142 121.1983 115.3162 123.4726 119.5564 123.8781 115.9958 119.5503 123.2258 116.8964 121.1856 122.7576 116.03 120.0026 120.0624 119.9085 120.0055 120.0377 119.9421 119.9921 120.0067 120.0011 110.8502 107.7361 110.6521 108.5939 110.5282 108.3806 111.6116 111.6523 107.1206 112.3835 106.843 106.847 123.896 120.2275 115.8764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 28 28 15 15 15 29 29 20 20 20 12 12 16 16 11 11 16 16 11 11 12 12 30 30 42 42 24 24 42 42 30 30 9 9 30 10 10 7 46 5 5 15 15 5 5 13 13 5 5 19 19 5 5 14 14 1 1 11 11 12 12 13 13 2 2 11 11 5 5 23 23 5 5 22 22 1 1 15 15 14 14 31 31 12 12 32 32 3 3 18 18 16 16 34 34 16 16 35 35 22 22 36 36 23 23 37 37 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 13 13 17 17 15 15 28 28 28 20 20 29 29 29 11 11 11 11 12 12 12 12 16 16 16 16 24 24 24 24 30 30 30 30 9 9 30 30 10 30 30 10 10 13 13 13 13 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 14 15 24 11 17 39 40 41 18 21 43 44 45 13 15 13 15 14 19 14 19 22 23 22 23 4 17 4 17 7 8 7 8 10 46 6 8 9 6 7 8 8 1 14 1 14 2 17 2 17 13 18 13 18 21 32 21 32 12 18 12 18 20 31 20 31 1 24 1 24 25 34 25 34 26 35 26 35 4 6 4 6 3 21 3 21 20 33 20 33 19 33 19 33 27 36 27 36 27 37 27 37 26 38 26 38 25 38 25 38 -0.0064 -179.9689 0.0025 179.9785 119.9981 -59.9654 -41.7358 -160.424 81.2591 -179.9969 0.0018 63.6594 -63.0646 -179.7161 0.009 -179.9677 179.9855 0.0088 -0.0104 179.9732 -179.9865 -0.0029 -149.9763 30.0251 29.996 -150.0026 0.0019 178.1716 -179.5886 -1.4189 179.9995 0.0963 -0.3966 179.7002 -0.023 -179.9998 -179.8963 0.0108 -0.017 179.9147 0.004 0.0268 -179.9964 -179.9773 -0.0044 0.008 179.981 -0.0002 179.9705 -179.9766 -0.006 0.0074 179.988 -179.9777 0.0029 -179.9803 6.2553 0.0016 -173.7629 179.9604 -0.0153 -0.0019 -179.9776 -0.0046 -179.9888 179.9682 -0.016 179.973 0.001 0.0021 -179.9699 179.9917 9.0043 -0.0097 -170.9971 -179.9866 6.7944 0.0149 -173.2042 148.1625 -29.9756 -31.8663 149.9956 -179.9994 0.0019 -0.0152 179.9861 -0.0043 -178.7418 174.2265 -4.511 -179.9961 -1.3643 0.0026 178.6344 0.0021 -178.1225 171.6825 -6.4421 -0.0125 -178.6198 173.6289 -4.9785 0.0001 -179.8853 178.1276 -1.7578 0.0051 179.8905 178.6138 -1.5008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 118048 LenC2= 17500 LenP2D= 53570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.43D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00584 0.01332 0.01352 0.01524 0.01598 0.01796 0.01821 0.01880 0.02011 0.02036 0.02050 0.02071 0.02075 0.02079 0.02086 0.02090 0.02110 0.02125 0.02129 0.02140 0.02142 0.02155 0.02157 0.02158 0.02162 0.02174 0.02180 0.02181 0.02205 0.02223 0.02243 0.02318 0.02382 0.02564 0.02699 0.02890 0.04945 0.06648 0.09723 0.09979 0.10707 0.10828 0.15331 0.15617 0.15929 0.15990 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16004 0.16017 0.16029 0.16058 0.16130 0.21883 0.21941 0.22004 0.22439 0.23448 0.23519 0.23625 0.24357 0.24532 0.24672 0.24852 0.24937 0.24970 0.24979 0.24995 0.25002 0.25063 0.25235 0.25775 0.27038 0.32566 0.33929 0.34175 0.34201 0.34255 0.34365 0.34406 0.34908 0.35246 0.35256 0.35269 0.35308 0.35648 0.35695 0.35865 0.36020 0.38574 0.40015 0.40621 0.41067 0.41402 0.42048 0.42294 0.42487 0.42853 0.43317 0.43912 0.44133 0.44754 0.45178 0.45367 0.45575 0.45809 0.46319 0.46453 0.46596 0.46702 0.46992 0.47458 0.47700 0.48263 0.48752 0.50340 0.51279 0.52836 0.53324 0.54209 0.55306 0.57036 0.60060 0.64434 0.72350 0.82216 RFO step: Lambda=-3.48359869D-07. 1 2 3 0.00160233 0.00000179 0.00000000 0.00000163 0.00000054 0.00000054 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 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 2.63164 2.73594 2.59641 2.80981 2.65848 2.76540 2.39398 2.65628 2.70193 2.71052 2.67158 2.61745 1.93791 2.59047 2.60216 2.56964 2.64910 2.61567 1.92583 2.64481 2.72201 2.74621 2.66146 2.69973 2.66807 2.68466 2.67971 2.67780 2.77011 2.66401 2.06530 2.66610 2.06541 2.69795 2.06648 2.66708 2.06796 2.66519 2.06651 2.67180 2.07032 2.67320 2.06990 2.06951 2.08892 2.07760 2.08153 2.09337 2.09353 2.07846 1.83799 2.09583 2.05598 1.85622 2.21731 2.20946 2.22773 2.03768 2.01690 1.75477 1.85418 2.00650 2.13545 2.14123 1.83502 1.90595 2.49133 1.88307 1.92055 2.26704 2.09455 1.94036 2.41324 1.92856 1.81321 2.10609 2.36347 2.12669 2.30933 1.84689 2.09532 2.09460 2.09326 1.91568 2.01018 2.35465 2.06816 2.13011 2.08485 2.07523 2.11719 2.09059 2.00979 2.16259 2.11076 2.11099 2.07018 2.10199 2.09145 2.09271 2.09832 2.08997 2.09182 2.10133 2.15638 2.16574 1.96097 2.10222 2.08438 2.09645 2.10465 2.08249 2.09601 2.08463 2.09925 2.09927 1.90479 1.81658 1.93025 1.92636 1.92525 1.95750 1.94597 1.94605 1.83332 1.91248 1.91237 1.91200 2.08484 2.22396 1.97431 -0.01112 -3.09715 0.03109 -3.04369 2.61024 -0.56060 -1.05842 -3.11505 1.06258 -3.11918 0.01262 1.06640 -1.07744 3.13627 -0.02025 -3.06472 3.14159 0.09711 0.02346 -3.06807 -3.13825 0.05340 -2.41077 0.72575 0.75501 -2.39165 -0.00906 3.11822 -3.10331 0.02397 -3.06837 0.08753 0.02636 -3.10092 -0.00154 -3.14016 -3.12963 -0.00040 -0.00283 3.13017 0.00213 0.00288 3.14150 -3.09225 0.00987 -0.01238 3.08974 -0.08794 3.07613 -3.13316 0.03092 -0.01729 -3.13233 3.07995 -0.03510 3.11801 -0.00319 0.03074 -3.09046 3.09086 -0.08326 0.00458 3.11364 0.01218 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-0.00006 0.00000 0.00005 0.00008 -0.00010 -0.00017 0.00010 0.00006 0.00016 0.00013 -0.00026 0.00010 0.00003 -0.00020 0.00019 -0.00005 0.00013 -0.00010 -0.00003 -0.00013 0.00016 -0.00028 0.00027 0.00000 -0.00023 0.00017 0.00006 -0.00008 0.00001 0.00017 -0.00004 0.00004 0.00000 -0.00012 0.00002 0.00011 0.00009 -0.00023 0.00015 -0.00005 -0.00001 0.00006 0.00002 -0.00008 0.00008 -0.00003 -0.00002 0.00005 -0.00001 0.00005 -0.00005 -0.00008 0.00007 0.00000 -0.00003 0.00008 -0.00005 0.00005 0.00001 -0.00006 0.00019 -0.00017 0.00009 0.00010 -0.00095 0.00077 -0.00010 -0.00009 -0.00014 0.00023 0.00005 0.00004 0.00005 -0.00008 0.00003 -0.00018 0.00012 0.00012 -0.00115 0.00072 0.00016 0.00209 0.00196 0.00110 -0.00027 -0.00006 0.00031 0.00015 0.00023 -0.00038 0.00013 0.00109 0.00160 0.00031 -0.00019 -0.00114 -0.00164 -0.00022 -0.00016 0.00153 0.00159 0.00000 -0.00023 0.00017 -0.00006 0.00321 0.00291 0.00304 0.00275 -0.00065 -0.00041 0.00063 0.00088 0.00037 -0.00056 -0.00083 0.00018 -0.00005 0.00052 0.00031 0.00017 -0.00003 -0.00102 -0.00059 -0.00051 -0.00009 -0.00012 -0.00016 0.00030 0.00027 0.00034 -0.00001 -0.00019 -0.00054 -0.00041 -0.00038 -0.00011 -0.00008 -0.00012 0.00015 -0.00016 0.00011 0.00048 0.00209 -0.00001 0.00159 0.00019 -0.00012 0.00012 -0.00019 -0.00010 -0.00007 -0.00004 -0.00001 -0.00019 0.00004 -0.00186 -0.00163 0.00009 -0.00011 -0.00017 -0.00037 -0.00002 -0.00001 0.00032 0.00034 -0.00004 -0.00005 0.00018 0.00017 -0.00013 0.00000 0.00017 0.00031 -0.00004 0.00006 -0.00007 0.00004 0.00006 0.00000 -0.00008 -0.00014 0.00003 0.00009 -0.00008 -0.00001 2.63154 2.73618 2.59633 2.80994 2.65843 2.76552 2.39399 2.65616 2.70183 2.71044 2.67166 2.61744 1.93790 2.59033 2.60211 2.56953 2.64895 2.61562 1.92583 2.64470 2.72199 2.74623 2.66148 2.69984 2.66813 2.68454 2.67970 2.67774 2.76999 2.66399 2.06532 2.66617 2.06544 2.69789 2.06655 2.66713 2.06804 2.66527 2.06657 2.67187 2.07032 2.67323 2.06991 2.06954 2.08906 2.07748 2.08152 2.09334 2.09351 2.07850 1.83801 2.09575 2.05546 1.85618 2.21765 2.20913 2.22767 2.03768 2.01695 1.75484 1.85408 2.00634 2.13555 2.14130 1.83518 1.90608 2.49107 1.88317 1.92058 2.26684 2.09475 1.94032 2.41337 1.92846 1.81318 2.10596 2.36363 2.12641 2.30959 1.84689 2.09508 2.09477 2.09332 1.91560 2.01019 2.35482 2.06812 2.13016 2.08485 2.07511 2.11720 2.09070 2.00988 2.16236 2.11091 2.11095 2.07017 2.10205 2.09146 2.09262 2.09840 2.08994 2.09180 2.10138 2.15637 2.16580 1.96092 2.10214 2.08445 2.09646 2.10462 2.08257 2.09596 2.08469 2.09926 2.09921 1.90499 1.81642 1.93035 1.92647 1.92431 1.95827 1.94588 1.94596 1.83318 1.91271 1.91241 1.91204 2.08489 2.22389 1.97433 -0.01129 -3.09702 0.03121 -3.04484 2.61096 -0.56044 -1.05633 -3.11309 1.06367 -3.11945 0.01256 1.06670 -1.07730 3.13649 -0.02062 -3.06459 -3.14051 0.09871 0.02377 -3.06825 -3.13940 0.05177 -2.41099 0.72559 0.75654 -2.39006 -0.00906 3.11799 -3.10315 0.02391 -3.06516 0.09045 0.02941 -3.09817 -0.00219 -3.14057 -3.12900 0.00049 -0.00246 3.12962 0.00130 0.00307 3.14144 -3.09173 0.01019 -0.01221 3.08971 -0.08895 3.07554 -3.13367 0.03083 -0.01741 -3.13249 3.08025 -0.03483 3.11835 -0.00320 0.03054 -3.09100 3.09045 -0.08364 0.00447 3.11356 0.01207 -3.14139 -3.09285 0.03688 3.12956 -0.09585 -0.03836 3.01942 -3.12828 0.05354 0.01832 -3.08305 3.13989 -0.01402 -0.00671 3.12257 3.01325 -0.11372 -0.04117 3.11505 -3.13695 0.01392 0.01619 -3.11612 -0.00484 -3.14055 3.11702 -0.01869 3.13369 -0.01390 -0.01802 3.11758 -0.01293 -3.13694 3.08830 -0.03570 -0.01043 3.13934 -3.13964 0.01013 -0.00405 -3.13753 3.11983 -0.01365 0.01581 -3.13390 -3.13403 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000026 0.009412 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.457878e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 21 22 22 23 23 25 25 26 26 27 28 28 28 29 29 29 13 17 15 28 20 29 24 11 12 16 24 30 42 9 30 10 30 10 46 13 15 14 19 14 18 17 22 23 24 20 31 21 32 21 33 25 34 26 35 27 36 27 37 38 39 40 41 43 44 45 1.3926 1.4478 1.374 1.4869 1.4068 1.4634 1.2668 1.4056 1.4298 1.4343 1.4137 1.3851 1.0255 1.3708 1.377 1.3598 1.4018 1.3842 1.0191 1.3996 1.4404 1.4532 1.4084 1.4286 1.4119 1.4207 1.418 1.417 1.4659 1.4097 1.0929 1.4108 1.093 1.4277 1.0935 1.4114 1.0943 1.4104 1.0936 1.4139 1.0956 1.4146 1.0953 1.0951 1.1054 1.0994 1.1015 1.1078 1.1078 1.0999 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 20 11 11 12 24 24 30 9 10 7 7 10 8 5 5 13 5 5 14 1 1 11 12 12 13 2 2 11 5 5 22 1 1 15 14 14 20 12 12 21 3 3 18 19 19 20 16 16 25 16 16 26 4 4 6 22 22 27 23 23 27 25 25 26 2 2 2 39 39 40 3 3 3 43 43 44 6 6 7 1 2 3 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 17 28 29 12 16 16 30 42 42 30 30 10 46 46 9 13 15 15 14 19 19 11 14 14 13 18 18 11 17 17 22 23 23 15 24 24 20 31 31 21 32 32 18 21 21 20 33 33 25 34 34 26 35 35 6 17 17 27 36 36 27 37 37 26 38 38 39 40 41 40 41 41 43 44 45 44 45 45 7 8 8 105.3089 120.0821 117.7993 106.3537 127.0427 126.5925 127.6394 116.7503 115.5599 100.5408 106.2364 114.964 122.3522 122.6836 105.1389 109.2028 142.7427 107.8922 110.0392 129.892 120.009 111.1746 138.2685 110.4983 103.8893 120.67 135.4167 121.8504 132.3147 105.819 120.0529 120.0117 119.9348 109.7602 115.1746 134.9113 118.4967 122.0465 119.4532 118.902 121.3058 119.7819 115.1527 123.9074 120.9376 120.951 118.6127 120.4354 119.831 119.9033 120.2248 119.7462 119.8524 120.3976 123.5513 124.0878 112.3554 120.4486 119.4259 120.118 120.5876 119.318 120.0927 119.4406 120.2783 120.2794 109.1366 104.0825 110.5952 110.3724 110.3089 112.1562 111.4961 111.5003 105.0414 109.5771 109.5705 109.5497 119.4524 127.4236 113.1195 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 13 13 28 28 15 15 15 29 29 20 20 20 12 12 16 16 11 11 16 16 11 11 12 12 30 30 42 42 24 24 42 42 30 30 9 9 30 10 10 7 46 5 5 15 15 5 5 13 13 5 5 19 19 5 5 14 14 1 1 11 11 12 12 13 13 2 2 11 11 5 5 23 23 5 5 22 22 1 1 15 15 14 14 31 31 12 12 32 32 3 3 18 18 16 16 34 34 16 16 35 35 22 22 36 36 23 23 37 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 13 13 17 17 15 15 28 28 28 20 20 29 29 29 11 11 11 11 12 12 12 12 16 16 16 16 24 24 24 24 30 30 30 30 9 9 30 30 10 30 30 10 10 13 13 13 13 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 14 15 24 11 17 39 40 41 18 21 43 44 45 13 15 13 15 14 19 14 19 22 23 22 23 4 17 4 17 7 8 7 8 10 46 6 8 9 6 7 8 8 1 14 1 14 2 17 2 17 13 18 13 18 21 32 21 32 12 18 12 18 20 31 20 31 1 24 1 24 25 34 25 34 26 35 26 35 4 6 4 6 3 21 3 21 20 33 20 33 19 33 19 33 27 36 27 36 27 37 27 37 26 38 26 38 25 38 25 -0.6369 -177.4536 1.7814 -174.3904 149.556 -32.1198 -60.6432 -178.4794 60.8812 -178.7157 0.7232 61.1001 -61.733 179.6948 -1.1601 -175.5956 -180.0004 5.564 1.3441 -175.7873 -179.8088 3.0599 -138.1269 41.5825 43.259 -137.0315 -0.5193 178.6609 -177.8068 1.3734 -175.8045 5.0153 1.5106 -177.6696 -0.088 -179.9179 -179.3148 -0.0227 -0.1621 179.3458 0.122 0.1652 179.9944 -177.1727 0.5657 -0.7092 177.0292 -5.0384 176.2496 -179.5166 1.7713 -0.9905 -179.4694 176.468 -2.0109 178.6487 -0.1826 1.761 -177.0703 177.0933 -4.7706 0.2623 178.3984 0.698 -179.9971 -177.1981 2.1068 179.2826 -5.6117 -2.1968 172.9088 -179.2478 3.0745 1.0426 -176.6351 179.9079 -0.7991 -0.3823 178.9107 172.6571 -6.5179 -2.2528 178.5723 -179.7393 0.8037 0.9374 -178.5197 -0.276 -179.9397 178.5735 -1.0902 179.5492 -0.7933 -1.043 178.6145 -0.7333 -179.7335 176.9369 -2.0633 -0.5952 179.8675 -179.8843 0.5784 -0.2356 -179.767 178.7576 -0.7737 0.9042 -179.5644 -179.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.2517999999997 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581390 0.000000 5.787962 8.381440 0.000000 3.488997 3.144412 9.247183 0.000000 3.414547 3.355372 5.508139 5.628494 0.000000 2.737693 4.417145 8.179195 2.326357 5.832468 0.000000 4.866152 6.741844 9.556268 4.264861 8.109790 2.404275 0.000000 5.000649 5.759940 10.472337 2.781398 7.919138 2.387265 2.264429 0.000000 6.014732 7.504322 10.849862 4.732711 9.216353 3.389636 1.340433 2.109664 0.000000 6.145112 7.065422 11.391061 4.099083 9.178152 3.462498 2.274670 1.327400 1.340286 0.000000 2.228222 2.476348 5.911949 4.307599 1.368080 4.493135 6.810986 6.551897 7.882063 7.813625 0.000000 3.564837 4.595353 4.139095 6.434185 1.386016 6.224457 8.335904 8.466950 9.533837 9.661208 2.231591 0.000000 1.358839 3.545787 4.976039 4.472934 2.191129 4.041635 6.179448 6.293950 7.349984 7.469797 1.348664 2.208086 0.000000 2.580368 4.731315 3.655154 5.866637 2.274745 5.272894 7.227202 7.578419 8.460829 8.700253 2.277275 1.403764 1.407007 0.000000 2.289467 1.335392 7.167835 3.047909 2.637178 3.695656 6.084905 5.473963 7.013667 6.773636 1.408693 3.640268 2.244793 3.516618 0.000000 4.663905 3.517105 6.559124 6.309873 1.395255 6.861665 9.192051 8.788437 10.232092 10.079122 2.453601 2.483985 3.540440 3.628213 3.319028 0.000000 1.365500 2.441491 7.023335 2.354124 3.543884 2.410000 4.801519 4.380435 5.777886 5.644634 2.176141 4.170493 2.151783 3.556425 1.377103 4.510991 0.000000 3.428526 6.092247 2.385796 6.882412 3.597356 5.943997 7.586969 8.260644 8.864334 9.270235 3.666581 2.432600 2.608374 1.403158 4.833522 4.879943 4.638493 0.000000 4.892529 5.866399 3.670846 7.830052 2.518785 7.571543 9.607843 9.842099 10.836827 11.018078 3.602531 1.400537 3.554871 2.445527 5.005418 3.104896 5.568962 2.838065 0.000000 4.774523 7.087444 1.363294 8.190550 4.146140 7.329292 8.954289 9.654617 10.242496 10.667090 4.611185 2.775858 3.792482 2.408297 5.914661 5.207189 5.911720 1.398953 2.433905 0.000000 5.363067 6.991188 2.383858 8.596792 3.732565 8.031259 9.860344 10.355965 11.134298 11.453245 4.584159 2.397699 4.151184 2.785452 5.982473 4.486852 6.292175 2.430357 1.399113 1.394603 0.000000 5.769988 4.773884 6.624168 7.623669 2.405336 8.025988 10.290654 10.028315 11.379353 11.297686 3.643839 2.967918 4.548948 4.302342 4.601801 1.388619 5.747667 5.346795 2.994791 5.346396 4.350580 0.000000 5.088090 2.968292 7.770542 5.938469 2.405553 6.953033 9.340440 8.598618 10.250215 9.916901 2.933230 3.670218 4.211547 4.629118 3.257529 1.388571 4.591235 5.956576 4.394800 6.415218 5.760958 2.415865 0.000000 2.376490 3.125128 8.159316 1.253861 4.954481 1.415031 3.742616 2.974519 4.539244 4.264204 3.587431 5.585321 3.492858 4.868093 2.542284 5.838693 1.426315 5.805014 6.980233 7.143764 7.641280 7.093302 5.744997 0.000000 7.013229 5.450210 7.896755 8.488636 3.678871 9.125819 11.420161 10.995043 12.451583 12.279541 4.819493 4.342603 5.850358 5.683227 5.571340 2.405104 6.828361 6.727497 4.250314 6.656290 5.561143 1.394795 2.789672 8.103038 0.000000 6.463886 3.965525 8.880412 7.014429 3.679040 8.198118 10.571982 9.708781 11.428893 11.022464 4.307437 4.849806 5.592082 5.934501 4.524914 2.405065 5.888172 7.221685 5.330215 7.541768 6.722218 2.789564 1.394885 6.953385 2.415859 0.000000 7.309678 5.115979 8.935974 8.221869 4.172508 9.202096 11.548022 10.850777 12.474335 12.153912 5.085938 5.120091 6.286274 6.376090 5.539852 2.777253 6.888051 7.552689 5.271378 7.645583 6.637616 2.415934 2.416053 8.042259 1.394848 1.394855 0.000000 4.325534 1.438760 9.319676 3.258218 4.419738 4.453893 6.541978 5.506813 7.198798 6.726223 3.548586 5.627708 4.489771 5.706736 2.378254 4.498691 3.100455 7.023860 6.881382 8.051962 7.989331 5.571575 3.986845 3.354993 6.127780 4.733039 5.764546 0.000000 7.099113 9.424813 1.425769 10.538352 6.326565 9.556693 10.966819 11.865946 12.266093 12.802833 6.952156 4.944010 6.169578 4.785316 8.281525 7.181610 8.278174 3.670799 4.098307 2.378206 2.700304 7.001230 8.440263 9.475524 8.146397 9.412011 9.281698 10.383488 0.000000 4.101786 5.562929 9.336761 2.947699 7.230262 1.402668 1.321312 1.350594 2.015087 2.125891 5.884775 7.617398 5.427752 6.622283 5.006073 8.231022 3.764678 7.189139 8.954429 8.581276 9.360165 9.402520 8.249439 2.543569 10.472788 9.451219 10.494771 5.406527 10.738185 0.000000 3.376089 6.518078 2.635298 6.810405 4.445159 5.589641 6.971404 7.851112 8.249588 8.759596 4.234013 3.421798 2.977635 2.170497 5.199814 5.791112 4.711954 1.086073 3.924125 2.164599 3.415304 6.354905 6.781026 5.681827 7.743361 8.096803 8.517523 7.378377 4.052114 6.717082 0.000000 5.765903 6.199299 4.506296 8.465406 2.901831 8.412150 10.525211 10.631432 11.729742 11.843581 4.182775 2.203054 4.408176 3.448443 5.529960 2.984015 6.283835 3.914869 1.081624 3.387866 2.124428 2.484647 4.228029 7.709620 3.529635 4.915433 4.631756 7.210083 4.665792 9.809084 5.000443 0.000000 6.448149 7.934781 2.681848 9.657948 4.609845 9.114897 10.921710 11.441542 12.202722 12.536269 5.581032 3.356145 5.225953 3.869575 6.988083 5.155946 7.359195 3.433492 2.105940 2.189389 1.085586 4.775349 6.431536 8.718320 5.825454 7.245514 6.984549 8.931556 2.388764 10.441203 4.340256 2.359876 0.000000 5.894758 5.450037 5.977073 8.127954 2.703794 8.235149 10.395725 10.366062 11.553217 11.594836 3.969846 2.801421 4.618172 4.112535 5.083223 2.186033 6.077571 4.955656 2.501481 4.775330 3.714578 1.083267 3.415374 7.454764 2.107942 3.864529 3.365199 6.177603 6.257819 9.618234 5.986586 1.988786 4.050508 0.000000 4.661830 2.315825 8.012374 5.091085 2.690621 6.331163 8.730589 7.819381 9.565456 9.145687 2.747266 3.980843 4.007645 4.673912 2.719776 2.178631 4.005031 6.030126 4.912923 6.669267 6.200587 3.412162 1.082297 5.036069 3.867103 2.117301 3.372687 3.525399 8.807778 7.575505 6.735265 4.915867 6.965591 4.345670 0.000000 7.900506 6.476453 8.214533 9.511123 4.556819 10.046605 12.296862 11.965412 13.358525 13.234961 5.753297 5.020740 6.696415 6.385328 6.567103 3.390771 7.790909 7.303447 4.676999 7.060489 5.862886 2.154774 3.875526 9.080617 1.086167 3.399390 2.153185 7.070930 8.298168 11.397237 8.346709 3.828813 5.950282 2.416331 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5.504221 2.053062 10.431060 3.886034 5.159945 5.840566 8.076517 6.732599 8.726265 8.067203 4.471812 6.511277 5.589865 6.768407 3.324757 4.960217 4.174667 8.140409 7.718497 9.115547 8.932534 5.866724 4.335725 4.450924 6.206872 4.781518 5.729909 1.099419 11.543125 6.750701 8.578643 7.858080 9.864208 6.539584 3.922662 7.097214 4.753656 6.350158 1.810193 0.000000 4.463594 2.139244 9.968323 2.079035 5.322594 4.185185 6.326658 4.911551 6.919799 6.250452 4.225365 6.479252 4.975309 6.339281 2.802272 5.599131 3.020892 7.597555 7.830570 8.763189 8.864816 6.699154 5.178674 2.823969 7.344483 5.987223 7.038345 1.101498 11.220186 4.976866 7.818328 8.207729 9.888911 7.227786 4.531983 8.284678 6.044549 7.802544 1.811200 1.826320 0.000000 2.102787 5.003808 7.095208 3.243231 5.618171 1.025498 2.519713 3.366453 3.805170 4.239389 4.317880 5.725283 3.478528 4.550514 3.872308 6.858448 2.472473 5.003581 6.995621 6.412695 7.278783 7.946043 7.230035 2.086961 9.187985 8.574478 9.474773 5.309605 8.550949 2.048372 4.531758 7.907793 8.352913 7.946762 6.637382 10.052223 9.039830 10.516445 5.296435 6.383015 4.867754 0.000000 7.497854 9.654408 2.134641 11.059306 6.563348 9.840349 10.951591 12.273205 12.300682 13.065334 7.230620 5.170141 6.499048 5.107903 8.599904 7.366155 8.716872 4.086441 4.219590 2.783691 2.876301 7.379262 8.440278 9.926930 8.447009 9.389680 9.396003 10.988018 1.107762 10.954142 4.513980 4.726011 2.364595 6.794441 8.690613 8.702223 10.273139 10.282265 11.002686 11.645005 11.392136 8.956591 0.000000 7.529746 9.673395 2.134759 11.139690 6.569316 9.888470 11.018333 12.350060 12.379757 13.150269 7.257783 5.169224 6.529933 5.121446 8.623540 7.363871 8.749902 4.102076 4.218341 2.788263 2.875651 7.155534 8.619467 9.984162 8.248923 9.544691 9.384619 10.897434 1.107849 11.019822 4.540191 4.731558 2.364397 6.355060 9.000964 8.361474 10.529325 10.268886 10.733051 11.578082 11.382814 8.986432 1.810220 0.000000 7.830511 10.454570 2.046124 11.473997 7.532384 9.956806 10.753524 12.327576 12.079539 12.984563 7.994956 6.103917 7.041858 5.704661 9.282830 8.503089 9.176393 4.423072 5.367790 3.332291 3.960734 8.525832 9.665161 10.264106 9.691551 10.707212 10.723877 11.674972 1.099871 10.951709 4.488080 6.038587 3.660308 7.820052 9.875727 9.920763 11.627308 11.653261 11.570276 12.439769 12.013352 8.991595 1.803634 1.803474 0.000000 6.717372 8.989720 10.860112 5.916479 10.217657 4.381067 2.100678 3.154784 1.019106 2.116103 8.879393 10.312062 8.085783 9.052253 8.169666 11.404049 6.772641 9.196109 11.526827 10.543384 11.623942 12.525260 11.601968 5.610480 13.718936 12.880163 13.890705 8.773656 12.297383 3.099244 8.420170 12.481104 12.648604 12.538548 10.864730 14.597251 13.171600 14.885353 8.754261 9.743186 7.937654 4.620024 12.778600 12.860781 12.445739 0.000000 0.1903642 0.0883349 0.0611436 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= 306 306 306 307 307 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 22578 NPrTT= 118048 LenC2= 17317 LenP2D= 52688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.11D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1398.80070257602 -1398.14877460573 0.651927970295 -1398.81466968345 -0.665895077726 -1399.18491529319 -0.370245609733 -1399.17846096510 0.006454328086 -1399.20516939793 -0.026708432827 -1399.21343938879 -0.008269990862 -1399.21376460080 -0.000325212013 -1399.21381693042 -0.000052329613 -1399.21382913873 -0.000012208311 -1399.21387042761 -0.000041288888 -1399.21384900467 0.000021422940 -1399.21387229047 -0.000023285795 -1399.21387305151 -0.000000761045 -1399.21387315912 -0.000000107604 -1399.21387318956 -0.000000030440 -1399.21387319172 -0.000000002163 -1399.21387319188 -0.000000000157 -1399.21387319193 -0.000000000055 -1399.21387319 19 1.395616239894e+03 -8.754156805553e+03 3.215434762796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 2818572288 MDV= 1290362046 LenX= 1290362046 LenY= 1290251381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78788695e+00 -9.99847344e-01 -1.68135879e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010079709 -0.040549254 -0.004583021 0.013077500 0.028427188 0.009899570 -0.019973264 -0.029080701 0.001613771 -0.001914455 0.020598959 0.003174250 0.012422813 0.021904563 -0.001525079 -0.001220786 -0.018372903 -0.011133386 0.004730026 -0.034516910 -0.019781679 -0.007087446 0.033138702 0.018775697 -0.044591173 -0.030584956 -0.016081119 -0.032999855 0.016979275 0.010582702 0.020399457 0.032388319 0.003052720 0.030345098 0.005026890 -0.005178151 -0.006192932 -0.045221913 0.002602238 -0.007568330 -0.028752809 0.000184222 0.000537926 -0.009791125 0.002024637 -0.002130200 -0.007651923 -0.000124843 -0.030409530 0.010358515 -0.002294435 -0.008935584 -0.006904559 0.000727130 0.001549600 -0.007200655 0.006413793 -0.004684865 0.007075893 -0.001383413 0.016044440 0.025409610 -0.000361276 0.017608624 0.005721734 -0.019312405 -0.002212900 0.016461384 0.017617918 -0.037851358 -0.001655069 0.006926765 0.005696330 0.002416981 -0.002853236 -0.002134981 0.005651319 0.002373042 0.009770262 0.014073082 -0.001061210 -0.010803512 0.010577029 -0.009625627 0.009478936 -0.018585099 -0.000080020 0.085245692 0.031283199 0.016724320 -0.002182707 -0.004960625 0.000708486 0.001465485 0.006212265 -0.001160611 0.002285524 -0.005483171 0.000159104 -0.002696689 -0.007793052 0.000407573 -0.008666525 -0.004521500 -0.001191640 0.005461339 -0.000632032 -0.003110571 -0.002839753 0.004568139 0.002758857 0.003641439 0.005575322 -0.000244841 0.001027192 -0.004088450 -0.006496537 0.003657734 0.004363756 0.002299704 -0.008593257 -0.001968779 0.001668305 0.005845860 -0.004244394 -0.001442910 0.006582340 0.005680158 0.003406667 0.006019727 0.005678862 -0.004462132 -0.004115116 -0.005032913 0.000364002 -0.003008415 -0.001978351 -0.000977330 0.085245692 0.015819915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.27223608486 -1399.27226710920 -0.000031024339 -1399.27226695929 0.000000149907 -1399.27226743663 -0.000000477340 -1399.27226764788 -0.000000211249 -1399.27226766491 -0.000000017028 -1399.27226766581 -0.000000000902 -1399.27226766613 -0.000000000325 -1399.27226766614 -0.000000000007 -1399.27226767 9 1.392996921020e+03 -8.627893588357e+03 3.154081113491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 2818572288 MDV= 1290362046 LenX= 1290362046 LenY= 1290251381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846946 -18.810249 -18.795502 -18.746089 -14.118288 -14.084983 -14.070680 -14.062021 -14.054259 -14.041920 -10.025642 -10.012364 -9.999948 -9.977370 -9.971646 -9.970882 -9.964168 -9.958052 -9.957625 -9.955572 -9.941791 -9.934941 -9.922632 -9.919671 -9.919230 -9.918862 -9.917509 -9.916179 -9.915667 -9.913770 -1.061744 -1.033536 -0.984679 -0.971056 -0.961072 -0.924123 -0.888647 -0.880901 -0.803261 -0.799873 -0.780273 -0.753189 -0.736028 -0.703975 -0.689947 -0.688392 -0.676491 -0.652942 -0.641446 -0.638894 -0.632361 -0.593623 -0.578401 -0.569984 -0.558510 -0.547997 -0.535253 -0.524715 -0.507413 -0.501414 -0.496045 -0.486389 -0.481983 -0.458075 -0.449322 -0.448708 -0.444752 -0.438556 -0.427269 -0.417632 -0.416804 -0.415554 -0.404523 -0.401588 -0.398540 -0.390785 -0.388759 -0.382170 -0.378750 -0.371132 -0.366012 -0.361592 -0.345257 -0.339830 -0.335010 -0.330283 -0.328853 -0.323452 -0.320883 -0.313727 -0.308294 -0.293136 -0.286007 -0.284217 -0.270846 -0.269628 -0.262754 -0.249675 -0.237926 -0.236657 -0.223150 -0.217357 -0.211822 -0.196515 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85932 0.94987 0.90546 1.04565 1.10903 1.26870 0.24838 0.31514 0.46009 1.13230 0.85941 0.94305 0.89742 1.20950 0.98896 1.23826 0.36889 0.19939 0.42650 1.13233 0.85937 0.94464 0.90314 1.08850 1.02432 1.31692 0.27071 0.24623 0.48171 1.13253 0.85916 0.97461 0.86873 1.25440 1.08520 1.03531 0.38796 0.25891 0.38062 1.15909 0.83109 0.81262 0.75997 0.95369 0.96895 1.18101 0.09416 0.11032 0.43120 1.15907 0.83120 0.82402 0.71093 0.96331 1.00319 1.17720 0.11041 0.14682 0.46474 1.16005 0.82999 0.91140 0.80771 0.82388 1.07538 0.92885 0.01133 0.23003 0.30306 1.16014 0.82982 0.92629 0.80526 0.82014 1.11161 0.87889 -0.00735 0.27819 0.28630 1.15942 0.83087 0.86566 0.68610 0.94149 0.96920 1.12158 0.17207 0.18935 0.41393 1.16042 0.82961 0.94860 0.84219 1.06409 0.78732 0.86973 0.19642 0.03551 0.27525 1.17416 0.81394 0.74730 0.34427 0.83578 0.92937 0.88091 0.02719 -0.01961 0.23478 1.17431 0.81387 0.75468 0.36085 0.94666 0.79531 0.84703 -0.09887 -0.02636 0.21130 1.17422 0.81383 0.75250 0.35701 0.76707 0.94058 0.88986 0.02139 0.00325 0.21255 1.17426 0.81381 0.74674 0.44059 0.87818 0.93270 0.82995 -0.13483 -0.11827 0.22968 1.17434 0.81391 0.76223 0.29318 0.92120 0.79219 0.84777 0.03285 -0.00294 0.19482 1.17436 0.81410 0.76249 0.33580 0.87033 0.83313 0.87589 -0.02991 -0.06904 0.01326 1.17433 0.81385 0.75238 0.43090 0.90611 0.70828 0.94155 -0.05252 -0.04186 0.27763 1.17427 0.81405 0.74251 0.58090 0.92392 0.92016 0.80072 0.19298 0.13666 0.24121 1.17431 0.81404 0.74533 0.55493 0.92420 0.92628 0.78503 0.11130 0.06847 0.24537 1.17445 0.81401 0.77228 0.32820 0.95298 0.75919 0.81904 -0.12352 -0.02641 0.20560 1.17431 0.81410 0.74445 0.55564 0.92423 0.90753 0.80190 0.12771 0.02238 0.28692 1.17435 0.81406 0.75129 0.54574 0.87152 0.91510 0.83840 0.11523 0.17142 0.21047 1.17437 0.81404 0.75553 0.54409 0.90120 0.88950 0.82858 0.17542 0.05184 0.20806 1.17446 0.81398 0.78310 0.23969 0.90057 0.83751 0.77286 0.10773 0.04815 0.16041 1.17441 0.81414 0.75528 0.52972 0.88300 0.88527 0.83631 0.18054 -0.00662 0.16988 1.17442 0.81412 0.75590 0.53216 0.86678 0.90434 0.83304 0.04404 0.13068 0.17099 1.17441 0.81417 0.75485 0.53711 0.87389 0.90544 0.82553 0.10845 0.13022 0.12419 1.17438 0.81425 0.75100 0.70909 0.86259 0.86914 0.89463 0.13869 0.15036 0.15984 1.17435 0.81431 0.74815 0.68702 0.74469 0.92794 0.96262 0.08365 0.20877 0.18639 1.17436 0.81432 0.79508 0.23434 0.87107 0.84378 0.85345 -0.07045 0.12097 0.20988 0.50976 0.21579 0.51443 0.22014 0.51517 0.24270 0.51503 0.21549 0.51235 0.22392 0.51567 0.25408 0.51539 0.25178 0.51536 0.25205 0.51169 0.26669 0.51363 0.25534 0.50044 0.19504 0.47953 0.14996 0.51183 0.26809 0.51192 0.26870 0.51283 0.24060 0.48337 0.15737 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 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293987 -0.263668 -0.267848 -0.237418 -0.302101 -0.390891 -0.081687 -0.089290 -0.349661 -0.009144 0.031913 0.221214 0.067734 0.207187 0.170458 0.419592 0.089343 -0.527380 -0.349256 0.324188 -0.359184 -0.407597 -0.342611 0.161546 -0.221922 -0.226476 -0.248275 -0.523957 -0.537902 0.153197 0.274450 0.265437 0.242138 0.269479 0.263727 0.230251 0.232828 0.232592 0.221620 0.231038 0.304518 0.370506 0.220075 0.219388 0.246572 0.359264 0.00000 2.42801969e+00 -1.02689234e+00 -4.20806252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1714 -2.6101 -1.0696 6.7855 -156.4653 -149.2679 -172.7878 18.7719 0.3339 -2.0472 3.0417 10.2391 -13.2808 18.7719 0.3339 -2.0472 159.2711 7.1947 45.1599 58.9061 -260.8789 -15.1234 -17.2208 11.2724 22.5277 0.3472 -13511.4490 -6064.2301 -347.6411 1115.6616 -158.6784 -383.3164 64.1143 -63.2775 39.3475 -2551.2171 -2476.4150 -1213.3499 -53.2925 49.8221 -71.9377 0 -1399.2722677 8.775E-9 3.967E-5 2.2614462,7.6124998,-9.873946,13.956473,0.2482342,-1.5220206 C01 [X(C20H16N6O4)] 2.4280197 -1.0268923 -0.4208063 @ 0.000076948 -0.000104036 -0.000010587 0.000059714 -0.000021324 0.000100121 -0.000050925 0.000003100 0.000006245 -0.000010355 0.000047281 0.000034809 -0.000096280 0.000039817 -0.000108298 0.000001902 -0.000006010 0.000022220 -0.000055077 0.000072937 0.000077092 0.000032461 -0.000025019 0.000008483 -0.000000947 -0.000057125 -0.000018847 0.000084381 -0.000001245 -0.000009149 0.000074244 -0.000091326 0.000005393 0.000000853 -0.000016806 0.000079459 -0.000101861 0.000024178 0.000036876 0.000004744 0.000000768 -0.000026305 -0.000009363 0.000043767 -0.000061292 0.000026505 0.000029744 0.000063850 -0.000082014 0.000106050 0.000031414 0.000035550 -0.000023480 0.000017725 0.000021681 0.000047124 -0.000008277 -0.000001896 0.000005067 0.000002100 -0.000016136 -0.000062315 -0.000004372 -0.000033441 0.000000869 -0.000018881 0.000009956 -0.000051914 -0.000025607 0.000057984 -0.000008390 -0.000049959 0.000039016 -0.000019911 -0.000024099 0.000001707 0.000034276 0.000012628 -0.000008657 0.000002495 0.000007692 0.000004886 0.000112061 0.000028571 0.000060096 0.000056389 0.000002624 -0.000056772 0.000022995 -0.000035653 -0.000007707 -0.000007702 -0.000007782 0.000004069 0.000018518 -0.000010690 0.000023384 -0.000013751 -0.000002843 0.000002063 -0.000037962 -0.000005745 -0.000018642 -0.000012226 0.000014902 0.000002892 0.000002615 -0.000002645 0.000006806 0.000006473 -0.000005073 0.000007543 0.000008770 -0.000000121 -0.000045552 -0.000028534 -0.000042198 0.000032824 -0.000040704 -0.000011703 -0.000027118 -0.000042115 -0.000028506 -0.000000880 0.000004602 -0.000033647 -0.000014656 -0.000002642 0.000007686 -0.000013613 -0.000001666 -0.000006901 -0.000015179 -0.000018174 0.000000222 -0.000005140 0.000004483 -0.000000936 388.2517999999997 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000146939 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H16N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.2517999999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21605.inp" -scrdir="/scratch/" chk=000146939-Freq.chk nprocshared=8 mem=21GB #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 000146939 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000047 0.070763 0.014147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.963120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2681.5432955557 332 784 332 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2517999999997 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700662 0.000000 5.808081 8.440748 0.000000 3.652170 3.389443 9.452784 0.000000 3.533360 3.300598 5.637949 5.848376 0.000000 2.623682 4.714533 8.028760 2.362884 5.939341 0.000000 4.617330 7.091477 9.038638 4.323994 8.124169 2.385427 0.000000 5.096871 6.273250 10.451235 2.952530 8.214615 2.498722 2.318882 0.000000 5.886712 7.992232 10.393972 4.897826 9.344409 3.442706 1.370815 2.178993 0.000000 6.174643 7.627187 11.198503 4.309840 9.443587 3.559595 2.323060 1.359796 1.384151 0.000000 2.303515 2.459947 5.984745 4.492545 1.405642 4.560227 6.797471 6.809394 7.984243 8.044378 0.000000 3.659998 4.585926 4.231189 6.672576 1.429798 6.268449 8.219094 8.696841 9.523733 9.824167 2.269786 0.000000 1.392603 3.602929 4.996973 4.664934 2.286649 4.001757 5.986836 6.447954 7.271553 7.556701 1.399571 2.269280 0.000000 2.636248 4.769437 3.675684 6.089309 2.362243 5.235371 6.981481 7.723140 8.320171 8.752899 2.323824 1.453232 1.428638 0.000000 2.346303 1.373959 7.246718 3.179445 2.696985 3.793619 6.164136 5.757744 7.210557 7.063313 1.440428 3.709261 2.296162 3.580535 0.000000 4.827680 3.467491 6.736286 6.557932 1.434346 7.052675 9.330676 9.173250 10.491310 10.459496 2.542107 2.558661 3.679283 3.752159 3.428431 0.000000 1.447795 2.556192 7.136562 2.415632 3.687212 2.392471 4.749103 4.531545 5.828939 5.783938 2.282274 4.318109 2.258341 3.684956 1.420659 4.689895 0.000000 3.474990 6.145859 2.377459 7.107417 3.692530 5.857068 7.216925 8.336474 8.585712 9.218036 3.721550 2.489678 2.628240 1.411881 4.902645 5.010611 4.765498 0.000000 4.982530 5.863334 3.779527 8.077715 2.571151 7.605124 9.451414 10.057778 10.781289 11.152582 3.652461 1.408384 3.611087 2.478447 5.088369 3.189444 5.721969 2.878128 0.000000 4.835219 7.131015 1.406807 8.431044 4.238501 7.263788 8.594413 9.744752 9.963653 10.621958 4.672385 2.825819 3.826864 2.424870 5.995932 5.332828 6.053038 1.409732 2.469949 0.000000 5.450149 7.012204 2.501658 8.853663 3.805478 8.027173 9.609175 10.519618 10.970979 11.505169 4.645281 2.427901 4.205516 2.817432 6.072333 4.586178 6.451042 2.468822 1.410840 1.427693 0.000000 5.901793 4.628668 6.937970 7.767400 2.470911 8.197664 10.442059 10.353987 11.628204 11.631594 3.709972 3.122991 4.684782 4.471692 4.641403 1.418041 5.867325 5.549671 3.250187 5.589855 4.607521 0.000000 5.341065 3.125273 7.883556 6.356276 2.469523 7.253217 9.588351 9.142508 10.650492 10.464723 3.105525 3.722578 4.403945 4.756920 3.525801 1.417028 4.889199 6.068710 4.402211 6.486284 5.779279 2.454436 0.000000 2.459770 3.382106 8.254815 1.266838 5.141068 1.413738 3.731910 3.101904 4.619398 4.397386 3.737156 5.762229 3.613834 5.009628 2.666015 6.072155 1.465880 5.933145 7.159098 7.287840 7.814929 7.263131 6.110505 0.000000 7.177177 5.347035 8.213277 8.664289 3.759911 9.354053 11.654561 11.388551 12.793963 12.699943 4.919398 4.491556 6.011521 5.861295 5.656424 2.448245 6.981370 6.933168 4.476386 6.893110 5.799239 1.411359 2.827320 8.312061 0.000000 6.721946 4.112565 9.025582 7.424282 3.757215 8.536778 10.894799 10.298065 11.910947 11.639328 4.479374 4.926034 5.793777 6.080359 4.781542 2.445455 6.180171 7.354130 5.370878 7.637325 6.767199 2.824430 1.410360 7.324717 2.442576 0.000000 7.537664 5.140404 9.177272 8.520927 4.267641 9.513070 11.868442 11.371562 12.931810 12.711864 5.238465 5.244530 6.485055 6.552883 5.723300 2.833311 7.123741 7.734186 5.407352 7.819714 6.781062 2.452219 2.453694 8.347617 1.413855 1.414595 0.000000 4.502161 1.486886 9.645841 2.989869 4.670123 4.789975 7.050026 5.843697 7.760115 7.190227 3.762650 5.920788 4.727396 5.986411 2.479231 4.772576 3.151039 7.314977 7.213753 8.377083 8.334520 5.768127 4.387604 3.418853 6.349649 5.123416 6.074915 0.000000 7.191566 9.569107 1.463387 10.823046 6.548737 9.474595 10.495793 11.906519 11.848044 12.659929 7.115120 5.120159 6.271798 4.881652 8.452865 7.458712 8.472703 3.719516 4.298609 2.457816 2.887859 7.450623 8.629033 9.647161 8.601229 9.639668 9.631920 10.824605 0.000000 3.974547 5.891111 9.099580 2.960064 7.321678 1.385097 1.377004 1.401845 2.113267 2.209114 5.938694 7.631540 5.362287 6.545337 5.102323 8.417208 3.735025 7.044274 8.950568 8.452481 9.304132 9.569944 8.554901 2.511735 10.706318 9.808048 10.822023 5.749012 10.559255 0.000000 3.429765 6.612323 2.565388 7.045800 4.558890 5.477281 6.524415 7.887623 7.889804 8.646263 4.309366 3.493717 3.010486 2.196675 5.285545 5.939764 4.848302 1.092911 3.970693 2.167250 3.453053 6.555736 6.927522 5.810896 7.951662 8.259738 8.716419 7.669682 4.025517 6.535281 0.000000 5.843797 6.138839 4.668422 8.687203 2.897887 8.445737 10.393084 10.854199 11.703142 11.999076 4.199119 2.185818 4.451711 3.479904 5.580648 2.996177 6.410386 3.970587 1.092967 3.456374 2.171835 2.717340 4.149832 7.869317 3.730621 4.873572 4.705722 7.494967 4.941117 9.811639 5.062858 0.000000 6.542800 7.982742 2.775582 9.934376 4.714729 9.114328 10.653795 11.606829 12.018776 12.579948 5.669564 3.412972 5.294860 3.910879 7.106148 5.294744 7.535051 3.457606 2.159617 2.194507 1.093536 5.103069 6.470068 8.905539 6.139470 7.315103 7.175319 9.318626 2.566515 10.382377 4.351950 2.477489 0.000000 5.912800 5.215902 6.308348 8.139150 2.698493 8.304954 10.450710 10.557225 11.682140 11.789241 3.939537 2.914595 4.655232 4.213126 5.011704 2.180738 6.084435 5.116568 2.819896 5.025947 4.031546 1.094317 3.444760 7.508023 2.178170 3.917838 3.443394 6.314715 6.760207 9.679671 6.129838 2.354644 4.474753 0.000000 4.886214 2.593484 8.024474 5.585830 2.694871 6.581986 8.896645 8.362474 9.908177 9.677475 2.876005 3.961705 4.144070 4.728823 3.017545 2.178646 4.304493 6.062674 4.839665 6.652613 6.132962 3.444382 1.093552 5.410335 3.920839 2.178479 3.445448 3.913761 8.885809 7.832771 6.808981 4.775578 6.913026 4.346733 0.000000 8.039121 6.333214 8.590229 9.626914 4.638786 10.255846 12.528758 12.316488 13.684653 13.618384 5.838135 5.185997 6.845474 6.568932 6.618029 3.438096 7.909828 7.528495 4.958782 7.341744 6.165952 2.170604 3.922816 9.250603 1.095566 3.437984 2.180308 7.257597 8.837247 11.611431 8.565777 4.117119 6.355644 2.500730 5.016298 0.000000 7.307870 4.403263 9.932218 7.567650 4.635167 8.901719 11.250458 10.475147 12.188533 11.817343 5.171710 5.844614 6.504061 6.913646 5.253184 3.434687 6.622443 8.207183 6.342118 8.549664 7.720593 3.919750 2.168355 7.627405 3.437559 1.095344 2.180520 5.266275 10.569595 10.105831 9.068798 5.865253 8.274376 5.013020 2.500082 4.347173 0.000000 8.606594 6.024693 10.175101 9.399789 5.362771 10.514776 12.882653 12.291462 13.915349 13.640953 6.313009 6.317150 7.575098 7.641788 6.721599 3.928447 8.134354 8.805332 6.395887 8.836742 7.740999 3.444606 3.445453 9.309837 2.181671 2.182349 1.095138 6.832089 10.555734 11.802899 9.798237 5.615200 8.052598 4.348439 4.350000 2.515794 2.515990 0.000000 4.540512 2.123766 9.558951 3.345328 4.802137 4.840946 7.034777 5.944033 7.763172 7.251432 3.926295 5.964683 4.780364 5.986654 2.779907 4.967800 3.318518 7.264853 7.240504 8.322258 8.314219 5.781552 4.851197 3.609479 6.414410 5.582505 6.333567 1.105409 10.739558 5.793579 7.595576 7.552873 9.295109 6.173973 4.573929 7.220415 5.872823 7.099107 0.000000 5.504222 2.053063 10.431060 3.886034 5.159945 5.840566 8.076518 6.732599 8.726266 8.067204 4.471812 6.511277 5.589866 6.768407 3.324758 4.960217 4.174668 8.140410 7.718497 9.115547 8.932534 5.866724 4.335725 4.450925 6.206872 4.781518 5.729909 1.099419 11.543125 6.750702 8.578644 7.858080 9.864208 6.539584 3.922662 7.097215 4.753656 6.350158 1.810194 0.000000 4.463594 2.139244 9.968324 2.079035 5.322594 4.185186 6.326658 4.911552 6.919799 6.250452 4.225365 6.479252 4.975309 6.339281 2.802272 5.599131 3.020893 7.597556 7.830570 8.763189 8.864816 6.699154 5.178674 2.823970 7.344483 5.987223 7.038345 1.101498 11.220186 4.976866 7.818329 8.207730 9.888911 7.227786 4.531983 8.284678 6.044548 7.802544 1.811200 1.826320 0.000000 2.102787 5.003808 7.095208 3.243232 5.618171 1.025498 2.519713 3.366453 3.805170 4.239389 4.317881 5.725283 3.478529 4.550514 3.872308 6.858449 2.472473 5.003582 6.995621 6.412696 7.278784 7.946044 7.230035 2.086961 9.187986 8.574479 9.474774 5.309606 8.550949 2.048372 4.531759 7.907794 8.352913 7.946763 6.637382 10.052224 9.039830 10.516445 5.296435 6.383015 4.867754 0.000000 7.497853 9.654408 2.134641 11.059306 6.563347 9.840349 10.951591 12.273205 12.300681 13.065334 7.230620 5.170141 6.499048 5.107903 8.599903 7.366155 8.716872 4.086441 4.219589 2.783691 2.876301 7.379262 8.440278 9.926930 8.447009 9.389679 9.396002 10.988018 1.107763 10.954142 4.513979 4.726011 2.364595 6.794441 8.690612 8.702223 10.273138 10.282265 11.002685 11.645005 11.392136 8.956591 0.000000 7.529745 9.673395 2.134758 11.139690 6.569316 9.888470 11.018333 12.350060 12.379756 13.150269 7.257783 5.169224 6.529933 5.121446 8.623540 7.363871 8.749902 4.102075 4.218341 2.788262 2.875651 7.155534 8.619467 9.984162 8.248922 9.544691 9.384618 10.897434 1.107848 11.019822 4.540190 4.731558 2.364397 6.355060 9.000964 8.361474 10.529325 10.268885 10.733050 11.578082 11.382814 8.986432 1.810221 0.000000 7.830511 10.454570 2.046124 11.473997 7.532384 9.956806 10.753524 12.327575 12.079539 12.984563 7.994956 6.103917 7.041858 5.704661 9.282830 8.503090 9.176393 4.423072 5.367790 3.332291 3.960735 8.525832 9.665162 10.264106 9.691552 10.707212 10.723877 11.674972 1.099872 10.951709 4.488080 6.038587 3.660309 7.820053 9.875728 9.920763 11.627308 11.653261 11.570275 12.439770 12.013352 8.991595 1.803635 1.803475 0.000000 6.717372 8.989719 10.860112 5.916479 10.217656 4.381066 2.100678 3.154783 1.019106 2.116103 8.879393 10.312062 8.085783 9.052253 8.169665 11.404049 6.772640 9.196109 11.526826 10.543385 11.623942 12.525260 11.601968 5.610479 13.718936 12.880163 13.890704 8.773656 12.297383 3.099244 8.420170 12.481104 12.648603 12.538548 10.864730 14.597251 13.171599 14.885353 8.754260 9.743186 7.937654 4.620024 12.778600 12.860781 12.445739 0.000000 C20H16N6O4 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 0 388.2517999999997 AuxInfo=1/0/N:29,28,27,25,26,22,23,21,19,18,16,20,14,12,11,13,15,17,24,30,6,7,8,9,10,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,25.2,27.1/rA:46OOOO1NNN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s5;s5;s1s11;s12s13;s2s11;s5;s1s15;s14;s12;s3s18;s19s20;s16;s16;s4s6s17;s22;s23;s25s26;s2;s3;s6s7s8;s18;s19;s21;s22;s23;s25;s26;s27;s28;s28;s28;s6;s29;s29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1903642 0.0883349 0.0611436 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= 22578 NPrTT= 118048 LenC2= 17317 LenP2D= 52688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.11D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1398.88655857634 -1398.18356898298 0.702989593368 -1398.86622071984 -0.682651736861 -1399.20681105870 -0.340590338868 -1399.23543348174 -0.028622423035 -1399.26678134728 -0.031347865536 -1399.27104776794 -0.004266420665 -1399.27204732380 -0.000999555855 -1399.27210403075 -0.000056706952 -1399.27214293610 -0.000038905353 -1399.27215665127 -0.000013715166 -1399.27217074620 -0.000014094938 -1399.27230413972 -0.000133393520 -1399.27230101596 0.000003123762 -1399.27230532622 -0.000004310254 -1399.27230533520 -0.000000008979 -1399.27230546109 -0.000000125893 -1399.27230547764 -0.000000016548 -1399.27230547896 -0.000000001323 -1399.27230547908 -0.000000000118 -1399.27230547905 0.000000000027 -1399.27230548 21 1.392996805615e+03 -8.627893525261e+03 3.154081118611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673639. IVT= 354506 IEndB= 354506 NGot= 2818572288 MDV= 1290361502 LenX= 1290361502 LenY= 1290250837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546333031. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 1.17D+03 2.42D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 5.62D+02 4.67D+00. 138 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 2.46D+00 1.83D-01. 138 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 1.88D-03 3.93D-03. 121 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 6.54D-07 6.57D-05. 29 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 8.88D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 1.22D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 704 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.056 2.773 381.792 11.701 8.782 131.052 791.069 12.503 785.047 38.637 40.653 227.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5394.700S 2017-07-20T12:11:52.000+02:00 -18.84694 -18.81025 -18.79550 -18.74609 -14.11829 -14.08498 -14.07068 -14.06202 -14.05426 -14.04191 -10.02564 -10.01236 -9.99995 -9.97737 -9.97165 -9.97088 -9.96417 -9.95805 -9.95763 -9.95557 -9.94179 -9.93494 -9.92263 -9.91968 -9.91924 -9.91886 -9.91751 -9.91619 -9.91567 -9.91377 -1.06174 -1.03354 -0.98468 -0.97105 -0.96107 -0.92412 -0.88865 -0.88090 -0.80326 -0.79988 -0.78028 -0.75319 -0.73603 -0.70397 -0.68995 -0.68839 -0.67649 -0.65294 -0.64144 -0.63889 -0.63236 -0.59362 -0.57840 -0.56999 -0.55851 -0.54800 -0.53525 -0.52472 -0.50741 -0.50141 -0.49605 -0.48639 -0.48198 -0.45808 -0.44932 -0.44871 -0.44475 -0.43856 -0.42727 -0.41763 -0.41680 -0.41555 -0.40452 -0.40159 -0.39854 -0.39078 -0.38876 -0.38217 -0.37875 -0.37113 -0.36601 -0.36159 -0.34526 -0.33983 -0.33501 -0.33028 -0.32885 -0.32345 -0.32088 -0.31373 -0.30829 -0.29313 -0.28601 -0.28422 -0.27084 -0.26963 -0.26275 -0.24967 -0.23793 -0.23666 -0.22315 -0.21735 -0.21182 -0.19652 -0.18055 -0.09379 -0.08187 -0.05378 -0.04971 -0.04627 -0.01594 -0.00496 0.00656 0.03157 0.03721 0.03898 0.04431 0.06282 0.07074 0.08004 0.08302 0.08693 0.09366 0.09961 0.10718 0.11371 0.11804 0.12138 0.12810 0.13175 0.13475 0.14206 0.14307 0.14774 0.15147 0.15289 0.15420 0.16041 0.16381 0.16727 0.17189 0.17933 0.18294 0.18508 0.18630 0.19357 0.19985 0.20503 0.21572 0.21745 0.22477 0.22609 0.23315 0.23861 0.24455 0.24896 0.25816 0.26302 0.26676 0.27243 0.27525 0.27834 0.28014 0.28540 0.29043 0.29312 0.29499 0.29736 0.30313 0.30959 0.32147 0.32227 0.32760 0.33236 0.34039 0.34251 0.34763 0.35056 0.35581 0.35822 0.36135 0.36582 0.37288 0.37679 0.38302 0.38707 0.39072 0.39290 0.39532 0.40182 0.40274 0.40656 0.41152 0.41785 0.42130 0.42279 0.42714 0.42975 0.43436 0.43691 0.44258 0.44579 0.46005 0.46860 0.47144 0.47638 0.47734 0.48518 0.48777 0.50131 0.50396 0.51114 0.52022 0.52422 0.52895 0.53794 0.55466 0.56235 0.56849 0.57449 0.58035 0.58109 0.60197 0.61069 0.61516 0.61913 0.62700 0.62926 0.63342 0.64228 0.65080 0.66587 0.67591 0.69145 0.69403 0.70689 0.70951 0.72445 0.73304 0.75729 0.77008 0.77530 0.78771 0.79745 0.80406 0.81377 0.82335 0.83313 0.85234 0.85653 0.87105 0.88302 0.89099 0.90316 0.91325 0.91817 0.94961 0.95158 0.95464 0.96410 0.98213 0.98580 1.00123 1.01778 1.01910 1.02579 1.03524 1.04170 1.04849 1.06108 1.06959 1.07376 1.08901 1.09531 1.11078 1.11369 1.12401 1.13498 1.14886 1.15714 1.17167 1.17876 1.20484 1.21182 1.24012 1.25009 1.26184 1.29439 1.29845 1.30890 1.33337 1.33617 1.37455 1.42805 1.44585 1.45303 1.48121 1.54487 1.68656 1.75244 1.77673 1.80527 22.26178 22.31890 22.40326 22.43612 22.49557 22.51012 22.52408 22.53239 22.54095 22.55004 22.56494 22.61435 22.62641 22.64614 22.66355 22.68163 22.73336 22.75948 22.76501 22.79617 31.28764 31.40136 31.45186 31.47458 31.50022 31.54245 41.50790 41.54275 41.55798 41.56402 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 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293984 -0.263653 -0.267857 -0.237418 -0.301971 -0.390903 -0.081694 -0.089292 -0.349648 -0.009141 0.031782 0.221104 0.067775 0.207194 0.170492 0.419412 0.089273 -0.527411 -0.349183 0.324231 -0.359165 -0.407621 -0.342555 0.161562 -0.221854 -0.226499 -0.248285 -0.523967 -0.537859 0.153229 0.274461 0.265442 0.242119 0.269520 0.263731 0.230234 0.232853 0.232606 0.221620 0.231042 0.304508 0.370508 0.220062 0.219371 0.246564 0.359263 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 28 29 30 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C -0.293984 -0.263653 -0.267857 -0.237418 -0.301971 -0.020395 -0.081694 -0.089292 0.009615 -0.009141 0.031782 0.221104 0.067775 0.207194 0.170492 0.419412 0.089273 -0.252950 -0.083741 0.324231 -0.117046 -0.138101 -0.078824 0.161562 0.008380 0.006354 -0.015679 0.233203 0.148138 0.153229 0.00000 2.38051419e+00 1.11953984e+00 4.55466437e-01 4.48055985e+02 2.77294750e+00 3.81792313e+02 1.17007793e+01 8.78175910e+00 1.31052333e+02 -1.5863 -0.0009 -0.0007 -0.0003 2.7871 6.1592 22.7428 24.4485 38.7141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6734 24.4354 38.6996 44.4497 50.6705 58.0406 67.5658 77.0171 84.7962 97.4030 116.5812 117.9958 154.9427 165.1436 173.9791 199.0375 211.0828 221.2346 239.3510 252.7289 264.8302 280.1103 290.6437 310.0923 326.2441 339.7468 357.2647 386.5370 400.9391 410.2386 431.1746 446.2233 471.6021 499.4383 542.2364 582.8873 597.0263 602.6165 608.8834 615.2740 621.8376 657.9742 670.1648 682.2611 694.4144 696.5377 700.5033 706.0702 719.8545 734.8795 742.2244 752.5728 779.8877 783.9691 794.4524 834.4597 842.4558 871.4164 888.5636 906.6215 913.5125 920.4634 932.5865 941.9111 946.2459 972.1801 987.8381 988.9106 992.1656 999.7734 1010.0583 1027.4513 1065.5198 1077.5523 1086.7187 1087.9821 1111.4475 1123.3925 1133.0301 1140.5424 1157.0732 1162.6700 1168.5210 1173.7143 1186.3387 1190.8132 1215.4364 1231.8805 1273.0469 1296.9031 1323.1825 1333.1706 1362.1357 1378.5016 1391.7025 1394.8658 1425.0602 1430.5558 1442.0428 1449.8214 1451.1988 1460.9852 1467.1719 1472.8550 1479.3950 1486.0123 1489.1794 1524.4818 1538.0725 1549.4387 1561.4760 1581.2817 1595.4729 1604.7517 1613.2978 1649.6128 2956.6356 2986.3529 3043.1871 3096.8726 3124.0560 3131.5485 3141.3029 3142.0843 3154.6466 3158.0401 3166.2882 3174.4254 3176.4384 3177.2730 3502.4717 3610.5692 7.0500 10.1327 6.2669 4.6654 5.2475 4.2782 4.9551 4.3616 3.7204 5.4043 3.9232 6.1511 1.5961 2.9267 7.3357 4.3974 5.0368 3.5222 1.3280 4.0181 7.5522 6.5626 5.3923 6.5969 7.0824 5.6341 7.5684 7.2370 6.2989 2.9462 3.7405 5.2207 6.2093 4.2763 5.1399 6.1595 4.9754 5.0493 6.4121 5.8956 6.2987 7.2362 6.7818 2.0415 3.1910 1.8269 2.4764 4.2718 8.6028 4.6072 2.7975 1.9874 3.9211 7.0969 1.4973 8.0649 1.2547 1.5532 6.6824 1.9815 4.9299 3.7501 1.3730 6.5797 11.7537 1.3666 4.9644 6.5683 1.4519 5.1123 3.4046 2.2446 8.1377 5.5704 2.8651 2.3943 1.2582 1.3480 1.7827 2.3980 4.8476 1.6404 1.4105 1.0592 1.6628 1.2524 5.2299 5.0708 1.5104 4.2096 1.5744 3.5854 3.9534 6.8069 2.6394 2.4442 1.9633 1.4229 1.8647 1.9421 1.1065 2.3235 1.0517 1.1134 2.7826 1.1615 2.2127 5.1996 8.5294 6.4246 7.8628 8.0113 6.8075 5.2119 6.0279 8.4578 1.0332 1.0306 1.1039 1.1045 1.0990 1.0851 1.0893 1.1047 1.0905 1.0906 1.0969 1.0937 1.0962 1.0981 1.0764 1.0845 0.0021 0.0036 0.0055 0.0054 0.0079 0.0085 0.0133 0.0152 0.0158 0.0302 0.0314 0.0505 0.0226 0.0470 0.1308 0.1026 0.1322 0.1016 0.0448 0.1512 0.3121 0.3034 0.2684 0.3737 0.4441 0.3832 0.5692 0.6371 0.5966 0.2921 0.4097 0.6125 0.8137 0.6285 0.8904 1.2330 1.0449 1.0804 1.4006 1.3150 1.4350 1.8458 1.7946 0.5599 0.9066 0.5222 0.7160 1.2548 2.6265 1.4660 0.9080 0.6632 1.4052 2.5699 0.5568 3.3087 0.5247 0.6949 3.1086 0.9596 2.4239 1.8720 0.7036 3.4393 6.2006 0.7610 2.8542 3.7846 0.8421 3.0107 2.0465 1.3961 5.4434 3.8108 1.9935 1.6698 0.9157 1.0023 1.3483 1.8379 3.8238 1.3065 1.1347 0.8597 1.3788 1.0464 4.5520 4.5338 1.4422 4.1716 1.6241 3.7545 4.3217 7.6211 3.0120 2.8019 2.3491 1.7157 2.2846 2.4051 1.3729 2.9220 1.3339 1.4230 3.5881 1.5112 2.8911 7.1197 11.8883 9.0875 11.2953 11.8024 10.2098 7.9079 9.2437 13.5604 5.3214 5.4151 6.0232 6.2410 6.3193 6.2694 6.3330 6.4257 6.3940 6.4081 6.4791 6.4936 6.5165 6.5311 7.7799 8.3296 0.8748 3.7423 1.8314 1.6234 1.3705 2.8722 0.3555 2.8175 0.5811 1.2012 12.1187 0.2123 0.1008 1.2159 1.4401 0.0547 0.9707 6.6168 0.5484 0.1775 4.2779 2.5676 4.0673 1.4753 7.3926 5.9211 1.8512 1.0127 6.0299 4.0633 5.5911 0.5397 2.6780 2.4107 19.6181 13.9218 19.7898 13.9258 3.9713 2.3047 10.9035 5.7696 44.0237 85.3806 54.4685 34.1684 26.1549 36.1999 10.4376 1.6090 71.2871 59.5783 46.0212 16.6155 36.8091 10.3686 2.0095 31.6968 35.9197 6.4580 22.9060 4.7273 0.6171 8.6386 22.0154 0.8958 6.5335 12.8068 0.8966 67.7362 5.6501 12.4096 56.6268 86.8553 8.6252 16.3843 0.1829 31.9407 5.9873 55.7131 7.1518 11.2088 2.0903 1.2610 153.9771 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