Gaussian 09 GINC-KIMIK2028 CBGUSER 000078347 EM64L-G09RevD.01 13-Jun-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 432.2166999999997 0 1 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27861.inp" -scrdir="/scratch/" chk=000078347.chk nprocshared=4 mem=7GB #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 000078347 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 13 14 15 17 17 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 16 12 13 12 13 14 15 14 15 16 17 19 16 18 20 21 22 31 32 21 23 22 24 25 33 34 26 35 36 27 28 29 37 30 38 39 40 41 42 43 44 31 45 32 46 31 47 32 48 1.2359 1.2532 1.2531 1.2532 1.2531 1.2547 1.2548 1.2547 1.2546 1.4199 1.446 1.4686 1.4199 1.4461 1.4687 1.4234 1.4234 1.4203 1.4201 1.3948 1.395 1.3948 1.3949 1.5147 1.0946 1.0942 1.5147 1.0946 1.0941 1.3949 1.3948 1.3949 1.0866 1.395 1.0866 1.0944 1.0949 1.0947 1.0945 1.0949 1.0948 1.3948 1.0881 1.3949 1.0882 1.3947 1.0872 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 16 16 18 2 2 4 3 3 5 6 6 8 7 7 9 1 1 10 10 10 21 11 11 22 10 10 10 25 25 33 11 11 11 26 26 35 12 12 17 13 13 18 17 17 29 18 18 30 19 19 19 39 39 40 20 20 20 42 42 43 21 21 31 22 22 32 23 23 31 24 24 32 14 14 27 15 15 28 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 19 19 18 20 20 4 21 21 5 22 22 8 31 31 9 32 32 10 11 11 21 23 23 22 24 24 25 33 34 33 34 34 26 35 36 35 36 36 17 27 27 18 28 28 29 37 37 30 38 38 39 40 41 40 41 41 42 43 44 43 44 44 31 45 45 32 46 46 31 47 47 32 48 48 27 29 29 28 30 30 120.1168 119.7578 120.1253 120.1084 119.7867 120.1049 122.2992 118.847 118.8538 122.3096 118.8402 118.8502 122.0514 118.9745 118.9741 122.035 118.9805 118.9844 122.4338 122.4508 115.1154 121.216 118.7806 120.0034 121.2071 118.7832 120.0097 111.4924 108.7582 110.3709 107.3778 110.6623 108.051 111.4821 108.7436 110.3751 107.4025 110.6634 108.0462 121.1581 118.8374 120.0045 121.1593 118.8463 119.9945 119.9878 121.2617 118.7411 119.9868 121.2648 118.7391 110.3785 110.9913 111.4974 108.0363 108.1373 107.6669 110.375 110.996 111.4976 108.0347 108.1318 107.6727 119.9899 118.8238 121.1863 120.0062 118.8211 121.1727 120.0054 117.9613 122.0328 120.0042 117.9601 122.0353 120.0247 119.9663 120.009 120.032 119.9694 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 20 20 16 16 20 20 16 16 16 18 18 18 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 10 10 23 23 10 10 21 21 11 11 24 24 11 11 22 22 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 17 17 13 13 18 18 17 17 37 37 18 18 38 38 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48 48 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 31 31 31 31 32 32 32 32 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 1 11 1 11 21 23 21 23 25 33 34 25 33 34 1 10 1 10 22 24 22 24 26 35 36 26 35 36 17 27 17 27 18 28 18 28 27 29 27 29 28 30 28 30 12 27 12 27 29 37 29 37 13 28 13 28 30 38 30 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 31 45 31 45 32 46 32 46 31 47 31 47 32 48 32 48 14 29 14 29 15 30 15 30 14 27 14 27 15 28 15 28 149.9989 -30.0367 -29.9905 149.9739 -59.9912 120.0056 119.9982 -60.005 89.9976 -28.2136 -146.5848 -89.9918 151.797 33.4258 149.9972 -29.9672 -30.0107 150.025 -60.0042 119.9938 120.0037 -59.9983 90.0052 -28.221 -146.58 -90.0026 151.7711 33.4121 -89.9727 90.0286 90.0038 -89.9948 -89.9784 90.0374 89.9968 -89.9874 179.9834 -0.0071 -0.0224 179.9871 179.986 0.0063 -0.0368 179.9835 0.0005 179.9992 -179.9962 0.0024 -179.9964 1.1331 0.0005 -178.8701 0.0099 179.9939 -179.9881 -0.0041 -179.9993 1.1224 -0.0012 -178.8796 -178.0714 62.1732 -57.8585 -59.035 -178.7904 61.1779 58.6768 -61.0787 178.8897 -178.0635 62.1824 -57.8598 -59.0354 -178.7895 61.1683 58.6859 -61.0683 178.8895 -179.9994 0.0535 0.0019 -179.9452 179.9973 0.0437 0.0129 -179.9407 -0.0077 -179.7669 178.8912 -0.868 -0.0023 -179.7652 178.9043 -0.8587 -179.9996 -0.0092 -0.0538 179.9367 -179.9961 -0.0164 -0.0436 179.9361 -179.9975 0.0121 -0.2484 179.7611 179.9908 0.0111 -0.2561 179.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 25200 NPrTT= 132048 LenC2= 21545 LenP2D= 66974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.80D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00559 0.00571 0.00728 0.00784 0.00967 0.01205 0.01340 0.01417 0.01425 0.01481 0.01597 0.01836 0.01896 0.01935 0.01957 0.02004 0.02062 0.02135 0.02148 0.02156 0.02157 0.02158 0.02159 0.02160 0.02164 0.02173 0.02192 0.02583 0.03152 0.03758 0.04253 0.04341 0.05443 0.05464 0.05638 0.05642 0.05841 0.05858 0.07167 0.08484 0.09378 0.09524 0.09605 0.09701 0.09989 0.10147 0.12840 0.12849 0.14335 0.15835 0.15914 0.15971 0.15992 0.15995 0.15998 0.16003 0.16005 0.16008 0.16026 0.16087 0.21753 0.21985 0.22227 0.22398 0.22421 0.23490 0.24174 0.24411 0.24466 0.24650 0.24790 0.24815 0.24972 0.24989 0.24999 0.25001 0.25002 0.25016 0.25038 0.25218 0.25334 0.25854 0.26640 0.26894 0.28790 0.30883 0.31199 0.33238 0.34182 0.34255 0.34264 0.34273 0.34292 0.34300 0.34313 0.34375 0.34403 0.34573 0.35023 0.35049 0.35139 0.35156 0.35195 0.35325 0.35829 0.36037 0.37040 0.37530 0.39267 0.39632 0.40492 0.41833 0.42066 0.42378 0.42437 0.42464 0.42792 0.44330 0.44676 0.45850 0.46472 0.46493 0.46515 0.46708 0.47717 0.49660 0.53390 0.68898 0.75510 0.80472 0.81504 0.81528 0.81544 0.82105 0.82176 0.82566 0.88041 RFO step: Lambda=-5.31444907D-08. 1 2 0.00046948 0.00000021 0.00000010 0.00000001 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 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 2.37104 2.43658 2.43658 2.44286 2.44291 2.43895 2.43896 2.43970 2.43969 2.69108 2.68019 2.84106 2.69102 2.68028 2.84106 2.80259 2.80248 2.79738 2.79740 2.70779 2.69473 2.70771 2.69472 2.90764 2.08092 2.08415 2.90764 2.08092 2.08417 2.65545 2.65547 2.64903 2.06465 2.64904 2.06465 2.08780 2.08746 2.08211 2.08780 2.08745 2.08211 2.65386 2.06604 2.65385 2.06603 2.67056 2.06562 2.67056 2.06563 2.16928 2.01021 2.07816 2.16939 2.01024 2.07802 2.16943 2.06392 2.04884 2.16948 2.06387 2.04884 2.17453 2.05276 2.05589 2.17454 2.05277 2.05587 2.13089 2.13094 2.02135 2.16539 2.08237 2.03531 2.16535 2.08237 2.03536 1.95611 1.85518 1.89554 1.92873 1.94737 1.87686 1.95615 1.85521 1.89553 1.92874 1.94730 1.87686 2.13411 2.01229 2.13553 2.13405 2.01235 2.13553 2.12805 2.07532 2.07870 2.12801 2.07532 2.07876 1.91079 1.94899 1.92628 1.88562 1.89475 1.89620 1.91075 1.94901 1.92630 1.88564 1.89474 1.89618 2.06969 2.10917 2.10395 2.06965 2.10920 2.10397 2.07974 2.11846 2.08453 2.07974 2.11851 2.08448 2.07657 2.08977 2.11685 2.07657 2.08974 2.11687 2.56516 -0.57601 -0.33240 2.80962 -0.53977 2.58510 2.34896 -0.80935 1.64968 -0.45914 -2.47403 -1.26148 2.91288 0.89799 2.56554 -0.57648 -0.33197 2.80920 -0.53944 2.58586 2.34926 -0.80863 1.64936 -0.45952 -2.47442 -1.26179 2.91252 0.89762 -0.72595 2.36298 2.46139 -0.73286 -0.72650 2.36252 2.46107 -0.73309 -3.11466 0.02330 0.02659 -3.11863 -3.11483 0.02314 0.02706 -3.11815 -0.11949 3.07846 3.03841 -0.04682 -3.11668 -0.02620 0.00942 3.09989 -0.11907 3.07879 3.03841 -0.04691 -3.11698 -0.02628 0.00951 3.10022 -3.13027 1.06547 -1.04569 -1.06455 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0.00007 -0.00005 0.00003 0.00003 0.00002 0.00003 0.00004 -0.00006 -0.00003 0.00000 0.00000 0.00002 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00008 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00006 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00009 0.00002 0.00012 0.00005 -0.00008 0.00025 -0.00009 0.00024 0.00056 0.00061 0.00057 0.00058 0.00062 0.00059 0.00010 0.00017 0.00007 0.00013 -0.00015 -0.00029 -0.00012 -0.00025 0.00070 0.00076 0.00074 0.00068 0.00073 0.00071 0.00041 0.00027 0.00031 0.00017 0.00029 0.00018 -0.00004 -0.00014 0.00000 -0.00003 -0.00002 -0.00005 0.00003 0.00003 -0.00020 -0.00020 -0.00001 0.00013 -0.00034 -0.00019 -0.00010 0.00002 0.00021 0.00033 -0.00026 -0.00015 -0.00013 -0.00002 0.00015 0.00011 0.00003 -0.00001 0.00049 0.00047 0.00047 0.00050 0.00048 0.00048 0.00044 0.00042 0.00042 0.00045 0.00044 0.00045 0.00043 0.00043 0.00043 0.00038 0.00037 0.00038 0.00019 0.00012 0.00005 -0.00002 0.00011 0.00004 0.00000 -0.00006 -0.00010 0.00000 -0.00021 -0.00012 -0.00002 -0.00004 0.00003 0.00000 0.00004 0.00007 0.00012 0.00015 0.00000 0.00001 0.00007 0.00008 -0.00002 -0.00005 -0.00012 -0.00015 0.00000 0.00000 0.00003 0.00002 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00009 -0.00003 -0.00003 0.00005 -0.00001 -0.00005 0.00000 0.00003 0.00002 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00008 -0.00003 0.00000 0.00005 -0.00003 0.00003 0.00000 -0.00006 0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00007 0.00010 -0.00008 0.00002 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00008 -0.00003 -0.00005 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00037 -0.00012 0.00034 -0.00015 0.00000 0.00035 0.00004 0.00039 0.00041 0.00043 0.00040 0.00038 0.00040 0.00037 -0.00013 0.00036 -0.00019 0.00030 -0.00026 -0.00038 -0.00020 -0.00033 0.00051 0.00055 0.00054 0.00047 0.00051 0.00049 0.00025 0.00015 0.00017 0.00007 0.00028 0.00017 -0.00006 -0.00018 -0.00009 -0.00011 0.00006 0.00004 0.00010 0.00010 -0.00026 -0.00027 0.00006 0.00016 -0.00028 -0.00018 -0.00013 -0.00001 0.00020 0.00032 -0.00028 -0.00016 -0.00016 -0.00004 0.00016 0.00010 0.00005 -0.00001 0.00045 0.00043 0.00044 0.00047 0.00046 0.00046 0.00042 0.00040 0.00041 0.00042 0.00041 0.00042 0.00042 0.00041 0.00042 0.00037 0.00036 0.00037 0.00016 0.00009 0.00006 -0.00001 0.00012 0.00005 0.00001 -0.00006 -0.00009 0.00000 -0.00021 -0.00012 -0.00002 -0.00005 0.00004 0.00001 0.00003 0.00005 0.00010 0.00012 0.00000 0.00001 0.00008 0.00008 -0.00001 -0.00003 -0.00011 -0.00013 0.00000 0.00000 0.00002 0.00002 2.37112 2.43656 2.43655 2.44287 2.44290 2.43895 2.43896 2.43969 2.43968 2.69103 2.68028 2.84103 2.69099 2.68032 2.84104 2.80254 2.80248 2.79741 2.79743 2.70774 2.69471 2.70772 2.69471 2.90765 2.08092 2.08416 2.90765 2.08092 2.08415 2.65547 2.65548 2.64901 2.06464 2.64901 2.06464 2.08779 2.08745 2.08212 2.08779 2.08745 2.08211 2.65383 2.06603 2.65382 2.06603 2.67056 2.06562 2.67055 2.06562 2.16931 2.01026 2.07809 2.16936 2.01024 2.07806 2.16941 2.06395 2.04884 2.16941 2.06394 2.04885 2.17449 2.05278 2.05591 2.17450 2.05278 2.05591 2.13087 2.13087 2.02145 2.16530 2.08239 2.03538 2.16530 2.08239 2.03538 1.95612 1.85522 1.89557 1.92869 1.94733 1.87686 1.95615 1.85523 1.89557 1.92870 1.94730 1.87685 2.13411 2.01234 2.13547 2.13413 2.01232 2.13548 2.12802 2.07530 2.07876 2.12801 2.07532 2.07875 1.91077 1.94901 1.92628 1.88563 1.89475 1.89618 1.91075 1.94901 1.92630 1.88564 1.89474 1.89618 2.06969 2.10915 2.10397 2.06967 2.10918 2.10396 2.07972 2.11850 2.08451 2.07973 2.11853 2.08448 2.07658 2.08973 2.11687 2.07658 2.08973 2.11688 2.56553 -0.57613 -0.33206 2.80947 -0.53977 2.58545 2.34900 -0.80896 1.65009 -0.45870 -2.47363 -1.26111 2.91328 0.89835 2.56541 -0.57612 -0.33216 2.80950 -0.53969 2.58548 2.34905 -0.80896 1.64987 -0.45896 -2.47388 -1.26133 2.91303 0.89811 -0.72570 2.36314 2.46156 -0.73279 -0.72622 2.36269 2.46101 -0.73327 -3.11475 0.02319 0.02665 -3.11860 -3.11473 0.02324 0.02680 -3.11842 -0.11943 3.07863 3.03813 -0.04700 -3.11681 -0.02621 0.00962 3.10021 -0.11936 3.07862 3.03825 -0.04695 -3.11682 -0.02618 0.00956 3.10020 -3.12982 1.06590 -1.04525 -1.06408 3.13165 1.02050 1.02318 -1.06428 3.10776 -3.12985 1.06588 -1.04528 -1.06406 3.13167 1.02051 1.02317 -1.06429 3.10773 -3.03779 0.07465 0.05100 -3.11975 -3.03786 0.07461 0.05100 -3.11971 0.02210 3.13109 -3.06839 0.04059 0.02212 3.13111 -3.06842 0.04057 3.12087 -0.01701 0.00834 -3.12954 3.12086 -0.01705 0.00829 -3.12962 3.12666 -0.01867 0.01703 -3.12830 3.12666 -0.01864 0.01703 -3.12827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.002204 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.140376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 13 14 15 17 17 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 16 12 13 12 13 14 15 14 15 16 17 19 16 18 20 21 22 31 32 21 23 22 24 25 33 34 26 35 36 27 28 29 37 30 38 39 40 41 42 43 44 31 45 32 46 31 47 32 48 1.2547 1.2894 1.2894 1.2927 1.2927 1.2906 1.2906 1.291 1.291 1.4241 1.4183 1.5034 1.424 1.4183 1.5034 1.4831 1.483 1.4803 1.4803 1.4329 1.426 1.4329 1.426 1.5387 1.1012 1.1029 1.5387 1.1012 1.1029 1.4052 1.4052 1.4018 1.0926 1.4018 1.0926 1.1048 1.1046 1.1018 1.1048 1.1046 1.1018 1.4044 1.0933 1.4044 1.0933 1.4132 1.0931 1.4132 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 16 16 18 2 2 4 3 3 5 6 6 8 7 7 9 1 1 10 10 10 21 11 11 22 10 10 10 25 25 33 11 11 11 26 26 35 12 12 17 13 13 18 17 17 29 18 18 30 19 19 19 39 39 40 20 20 20 42 42 43 21 21 31 22 22 32 23 23 31 24 24 32 14 14 27 15 15 28 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 19 19 18 20 20 4 21 21 5 22 22 8 31 31 9 32 32 10 11 11 21 23 23 22 24 24 25 33 34 33 34 34 26 35 36 35 36 36 17 27 27 18 28 28 29 37 37 30 38 38 39 40 41 40 41 41 42 43 44 43 44 44 31 45 45 32 46 46 31 47 47 32 48 48 27 29 29 28 30 30 124.2909 115.1764 119.07 124.297 115.1782 119.0617 124.2992 118.2539 117.3901 124.3019 118.2508 117.3899 124.5917 117.6148 117.7936 124.592 117.6152 117.7928 122.0911 122.0941 115.8148 124.0676 119.311 116.6149 124.0652 119.311 116.6177 112.0767 106.2942 108.6065 110.5084 111.5758 107.5364 112.0794 106.2954 108.6059 110.5089 111.5722 107.5364 122.2757 115.2958 122.3566 122.2721 115.2993 122.3569 121.9282 118.9072 119.101 121.9257 118.9072 119.104 109.4803 111.6691 110.3674 108.0379 108.561 108.644 109.4776 111.6698 110.369 108.0391 108.5607 108.6433 118.5845 120.8467 120.5476 118.5822 120.8483 120.5483 119.1602 121.3786 119.435 119.1603 121.3816 119.4321 118.9785 119.7347 121.2864 118.9786 119.7333 121.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 20 20 16 16 20 20 16 16 16 18 18 18 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 10 10 23 23 10 10 21 21 11 11 24 24 11 11 22 22 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 17 17 13 13 18 18 17 17 37 37 18 18 38 38 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 31 31 31 31 32 32 32 32 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 1 11 1 11 21 23 21 23 25 33 34 25 33 34 1 10 1 10 22 24 22 24 26 35 36 26 35 36 17 27 17 27 18 28 18 28 27 29 27 29 28 30 28 30 12 27 12 27 29 37 29 37 13 28 13 28 30 38 30 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 31 45 31 45 32 46 32 46 31 47 31 47 32 48 32 48 14 29 14 29 15 30 15 30 14 27 14 27 15 28 15 146.9729 -33.0027 -19.0452 160.9792 -30.9264 148.1155 134.5855 -46.3726 94.5199 -26.3067 -141.7516 -72.2777 166.8957 51.4508 146.9946 -33.0299 -19.0202 160.9554 -30.9074 148.159 134.6025 -46.3311 94.5012 -26.3283 -141.7736 -72.2954 166.8751 51.4298 -41.5939 135.389 141.0271 -41.99 -41.6253 135.3626 141.0091 -42.003 -178.4566 1.3351 1.5237 -178.6846 -178.4666 1.3261 1.5506 -178.6567 -6.8463 176.383 174.0881 -2.6825 -178.5724 -1.5014 0.5399 177.6109 -6.8225 176.4015 174.0881 -2.6879 -178.5899 -1.5056 0.5451 177.6293 -179.3513 61.0469 -59.9133 -60.9943 179.404 58.4437 58.6 -61.0017 178.038 -179.351 61.0469 -59.9141 -60.9904 179.4076 58.4466 58.6018 -61.0002 178.0388 -174.062 4.2719 2.9183 -178.7478 -174.0638 4.2719 2.9212 -178.743 1.2717 179.3982 -175.7938 2.3327 1.269 179.4023 -175.8097 2.3236 178.811 -0.9774 0.4719 -179.3165 178.8117 -0.9776 0.4708 -179.3185 179.1454 -1.0678 0.982 -179.2312 179.1446 -1.0676 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.2166999999997 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101139 0.000000 4.101081 7.439277 0.000000 3.583669 2.195271 6.375842 0.000000 3.583182 6.374597 2.195302 5.939060 0.000000 8.442792 6.623398 8.731534 6.623154 7.696830 0.000000 8.442829 8.731835 6.623442 7.697704 6.623095 4.637536 0.000000 8.164449 5.547318 9.277862 5.547144 8.368888 2.195343 5.964080 0.000000 8.164331 9.277459 5.547426 8.369546 5.547156 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3.508455 5.154226 6.545736 0.000000 5.465494 7.122152 3.161246 6.124603 3.161013 6.003420 3.570148 6.962636 2.728374 4.332026 3.748412 6.082985 2.426333 5.955855 2.438239 4.439985 4.132852 2.415804 5.087308 4.789232 5.096510 1.394768 3.507016 2.789756 6.544017 5.153844 5.485406 0.000000 5.914165 4.940892 6.318284 4.940913 5.063142 2.726987 4.535765 3.569543 5.069614 3.728633 4.637524 4.212796 5.139258 2.437494 4.296440 4.739317 2.415894 3.833329 4.432507 5.816634 2.789569 4.140927 1.394854 3.392569 5.289829 7.008389 2.415891 4.051373 0.000000 5.914314 6.319081 4.940941 5.064253 4.940899 4.536368 2.727024 5.070980 3.569467 4.637163 3.728832 5.140051 4.212930 4.297554 2.437400 4.739323 3.833376 2.415944 5.816112 4.432373 4.141474 2.789729 3.392237 1.394989 7.008200 5.289621 4.052455 2.415874 3.282823 0.000000 6.242352 4.420457 7.189344 4.420375 6.101093 2.306076 5.055903 2.306062 6.044805 4.235338 4.918710 3.707762 6.076031 1.420266 5.086700 5.105022 2.789562 4.318705 5.124728 5.855049 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2.129494 4.393555 4.938894 3.339059 6.397741 7.307140 3.305513 2.736501 4.635318 1.102886 5.730456 4.118682 4.169738 2.677471 5.866168 2.198154 6.405326 5.095747 5.057584 3.993948 6.552503 5.026202 6.187927 1.777867 0.000000 2.400064 3.021137 4.415576 3.439764 6.025145 8.946026 8.118327 8.053144 8.414122 3.798810 2.098076 3.285304 4.890289 7.893359 7.594541 2.486796 4.466132 3.385738 4.836932 1.101177 4.269959 4.567651 5.834502 3.958380 5.306317 2.183409 5.468006 5.829247 6.775462 5.349939 6.604161 6.135302 4.711623 5.765396 0.000000 3.770757 3.729415 4.762964 2.952358 6.125320 8.386041 6.721356 7.334076 7.380712 4.393534 2.129488 3.339205 4.938737 7.305833 6.397109 3.305595 4.634944 2.736238 5.730466 1.102893 4.169218 4.118420 5.865446 2.676804 6.405239 2.198112 5.056665 5.095361 6.551488 3.993247 6.186824 5.025610 5.765428 6.467856 1.777874 0.000000 4.933096 5.064798 4.334997 5.716408 2.786238 4.830756 6.850046 5.764723 5.830804 2.663396 4.527558 4.717320 3.357217 4.655398 5.826864 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5.386490 6.063443 8.755427 3.848204 2.958356 5.641625 2.200651 6.081629 3.666029 5.767191 3.350671 6.617957 1.104635 7.161666 4.556316 6.751577 4.269521 7.518341 4.790218 7.559005 3.110438 2.572412 5.741699 6.654657 3.492180 6.853677 1.787911 0.000000 2.890670 3.159787 5.173363 5.330755 5.575069 8.041062 10.101097 7.935387 9.613806 2.784098 4.492458 4.104062 5.322847 7.338227 9.237007 3.162186 3.576131 5.492451 2.182086 5.243034 4.186883 5.819947 4.445133 6.585862 1.101805 6.181301 5.389972 7.044872 5.569650 7.707319 5.964019 7.890461 2.518354 3.107163 4.683864 5.975453 4.563104 6.708431 1.791521 1.792308 0.000000 4.111961 5.509853 4.753463 5.380147 6.764514 10.622783 8.131956 9.780382 8.505335 5.638542 3.469790 5.532277 5.481883 9.631523 7.692360 4.263199 6.377102 4.175032 6.624140 2.172951 6.315572 5.140334 7.572234 4.511233 7.409755 1.104814 7.387823 6.183360 8.511010 5.636961 8.411828 6.375758 6.224888 7.411614 2.522663 2.524202 7.898138 4.259619 8.220385 7.981634 6.879776 0.000000 4.111114 5.649777 3.595490 5.321957 5.417802 9.618419 6.604930 9.039420 6.797717 5.012718 2.813995 5.386812 4.132840 8.754530 6.063066 3.848034 5.641536 2.958500 6.081784 2.200657 5.767014 3.666262 6.617540 3.350275 7.161730 1.104633 6.751071 4.556346 7.517668 4.269012 7.558301 4.789906 5.741886 6.654817 3.110448 2.572361 6.853161 3.491415 7.981784 7.685093 6.889338 1.787923 0.000000 2.890524 5.173349 3.160773 5.575059 5.331643 10.100460 8.040861 9.613217 7.935662 4.492531 2.784171 5.322835 4.104870 9.236321 7.338166 3.162013 5.492328 3.576390 5.243186 2.182104 5.819658 4.187348 6.585615 4.444902 6.181386 1.101805 7.044362 5.390283 7.706877 5.569389 7.889916 5.963991 4.684042 5.975595 2.518402 3.107151 6.708207 4.562488 6.879943 6.889369 5.780932 1.791518 1.792300 0.000000 6.167328 3.744816 7.097980 2.555662 6.756898 3.980315 6.513765 2.436577 7.200061 4.692377 4.802980 2.631749 6.373333 2.700461 6.348111 5.149284 3.476398 4.652418 5.866980 5.542411 2.178386 5.407167 3.919025 4.283500 6.004323 6.972746 1.093301 5.758494 3.446216 4.741356 2.174459 5.452064 6.736491 6.126774 5.713011 5.146980 5.010232 4.050813 7.032067 5.360870 6.079165 7.607665 7.114841 7.509874 0.000000 6.167664 7.098613 3.744681 6.757850 2.555907 6.512905 3.980342 7.199808 2.436601 4.803448 4.692383 6.374091 2.631829 6.347410 2.700479 5.149354 4.652825 3.476375 5.543235 5.866926 5.407510 2.178409 4.283361 3.919051 6.973448 6.004505 5.758445 1.093297 4.740797 3.446226 5.451621 2.174462 5.714030 5.147909 6.736535 6.126438 4.050358 5.010264 7.608601 7.115343 7.510445 7.032202 5.361015 6.079625 6.572404 0.000000 6.967029 6.092440 6.492382 6.081647 4.826762 2.443935 6.389091 3.985197 5.701558 4.634102 6.036842 5.380095 5.345082 2.705283 5.661569 5.870911 3.467064 5.425316 5.060280 7.444036 3.903646 4.988240 2.180731 5.724124 5.589899 8.467612 3.436877 4.844803 1.093080 5.640770 2.170308 5.194629 6.011894 4.474250 7.811594 7.558753 2.502722 6.328671 6.194589 4.950239 6.381253 9.458642 8.361967 8.588140 4.336566 4.918195 0.000000 6.967181 6.493717 6.092255 4.828584 6.081649 6.389147 2.443842 5.702319 3.985110 6.037671 4.634173 5.346600 5.380028 5.661772 2.705207 5.871228 5.426354 3.467061 7.444974 5.059807 4.989400 3.903631 5.724697 2.180766 8.468435 5.589234 4.845720 3.436868 5.641119 1.093082 5.195119 2.170277 7.812395 7.559916 6.011461 4.473503 6.328903 2.502820 9.459563 8.362844 8.588687 6.193655 4.949532 6.380812 4.919214 4.336544 6.219032 0.000000 0.1613806 0.1384198 0.1060352 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= 329 330 330 330 331 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 25200 NPrTT= 132048 LenC2= 21411 LenP2D= 66108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.18D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 329 330 330 330 331 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1659.46402406089 -1659.71348365875 -0.249459597860 -1656.40132367114 3.312159987610 -1655.50737405755 0.893949613591 -1655.50728563569 0.000088421866 -1646.37201687941 9.135268756271 -1651.08805977886 -4.716042899440 -1648.36974353103 2.718316247824 -1660.14669632234 -11.776952791307 -1657.70276455572 2.443931766617 -1660.18823128588 -2.485466730159 -1660.49066681352 -0.302435527638 -1660.43227970326 0.058387110264 -1660.50246261825 -0.070182914994 -1660.54899525609 -0.046532637842 -1660.54916001041 -0.000164754324 -1660.54947463384 -0.000314623421 -1660.54958417229 -0.000109538451 -1660.54958846170 -0.000004289408 -1660.54959294560 -0.000004483903 -1660.54959629777 -0.000003352172 -1660.54959899541 -0.000002697642 -1660.54960617887 -0.000007183457 -1660.54961367397 -0.000007495096 -1660.54961512388 -0.000001449912 -1660.54961530082 -0.000000176938 -1660.54961532484 -0.000000024026 -1660.54961532723 -0.000000002389 -1660.54961532755 -0.000000000323 -1660.54961532756 -0.000000000009 -1660.54961532752 0.000000000039 -1660.54961533 31 1.655638162316e+03 -1.105802632084e+04 4.153915477482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 939524096 MDV= 939270411 LenX= 939270411 LenY= 939146066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98222190e-01 -1.01996078e-03 -1.07003445e-03 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032555162 0.000015610 -0.000034394 0.014816592 0.034112333 0.026568919 0.014903325 -0.034170300 -0.026552801 0.003228401 -0.023817155 -0.044195926 0.003214807 0.023806248 0.044206284 -0.033508306 -0.024985361 0.028197323 -0.033490540 0.024986478 -0.028231049 0.003871100 0.038173994 -0.035326866 0.003933810 -0.038231159 0.035446549 -0.021759953 -0.002333691 -0.016469028 -0.021836362 0.002325693 0.016393212 0.010382455 0.007919330 0.001547740 0.010325628 -0.007880689 -0.001559934 -0.005794196 0.002987820 -0.000987653 -0.005933357 -0.003000579 0.000919890 -0.017107760 -0.000047845 0.000008793 0.036095722 -0.020803155 0.016916622 0.036172574 0.020790319 -0.016867314 0.013131064 -0.000325884 0.002852909 0.013154783 0.000354179 -0.002706016 -0.032778533 -0.005946685 0.008802670 -0.032746445 0.006038967 -0.008901560 -0.013523695 0.008504631 0.010017071 -0.013624916 -0.008541569 -0.009999819 0.001493984 0.012102071 0.001784861 0.001558475 -0.012068267 -0.001828897 0.006248986 0.011930080 -0.013365690 0.006087832 -0.012034010 0.013423132 -0.003418498 -0.012259936 0.016799551 -0.003279037 0.012228930 -0.016759642 0.025068880 -0.010121430 0.003722148 0.025230972 0.010215820 -0.003747185 -0.000921439 -0.007850383 -0.001430953 -0.006495898 -0.002164965 0.001794139 -0.000879477 0.007850125 0.001405760 -0.006549543 0.002159103 -0.001823081 0.004562362 -0.003658604 0.001183516 0.004558125 0.003659347 -0.001183168 0.002550301 -0.000023997 0.006735265 -0.003008553 0.006915365 0.000186443 0.003673716 -0.001459019 -0.003468882 0.002527844 0.000016074 -0.006685354 -0.002993681 -0.006889344 -0.000175574 0.003642956 0.001459181 0.003450784 -0.004694038 0.004033918 -0.001671135 -0.004686358 -0.004005340 0.001650731 -0.006945495 0.002249221 -0.001224177 -0.007013777 -0.002215468 0.001181785 0.044206284 0.015533094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1660.60841429371 -1660.60842569118 -0.000011397471 -1660.60842478948 0.000000901699 -1660.60842571390 -0.000000924411 -1660.60842574834 -0.000000034448 -1660.60842575467 -0.000000006331 -1660.60842575573 -0.000000001057 -1660.60842575634 -0.000000000605 -1660.60842575644 -0.000000000109 -1660.60842575643 0.000000000015 -1660.60842576 10 1.653480545471e+03 -1.095296397332e+04 4.103221803887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394582 IEndB= 394582 NGot= 939524096 MDV= 939270411 LenX= 939270411 LenY= 939146066 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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224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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41 42 43 44 45 46 47 48 O O O O O 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 H H H H H H H H H H H H H H H H -0.186483 -0.162016 -0.161999 -0.194387 -0.194394 -0.192542 -0.192546 -0.194240 -0.194236 -0.250678 -0.250723 -0.015718 -0.015727 0.021338 0.021338 0.117850 0.383440 0.383573 -0.330025 -0.330031 0.348652 0.348671 -0.310944 -0.311050 -0.667847 -0.667845 -0.526113 -0.526051 -0.420732 -0.420725 0.437751 0.437772 0.268127 0.226868 0.268132 0.226838 0.275534 0.275477 0.227010 0.215726 0.267688 0.227015 0.215729 0.267694 0.327087 0.327085 0.300326 0.300330 0.00000 1.50529178e+00 -7.91279193e-04 7.81567615e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8261 -0.0020 0.0002 3.8261 -231.1167 -204.5945 -172.9950 0.0001 -0.0040 13.1352 -28.2147 -1.6924 29.9071 0.0001 -0.0040 13.1352 133.7273 -0.0601 0.0285 74.0265 -0.0057 0.0473 31.4541 -0.0078 0.0289 36.4778 -7414.4368 -5248.8776 -2712.7622 -0.3615 -0.4824 -0.0611 -305.9395 -0.3633 -245.8821 -2441.7612 -1480.9063 -1397.9539 -125.0052 -0.1866 -0.1200 0 -1660.6084258 6.201E-9 2.079E-5 -20.9769118,-1.2582851,22.235197,0.000107,-0.0029696,9.7656902 C01 [X(C17H16N6O9)] 1.5052918 -0.0007913 0.0000782 @ 0.000073158 -0.000023324 0.000001462 -0.000015200 -0.000012242 -0.000008150 -0.000012043 0.000015729 0.000023679 0.000004960 -0.000001654 0.000003275 0.000024476 0.000002658 -0.000020998 -0.000008735 -0.000006731 -0.000004206 0.000005682 -0.000017685 -0.000001925 -0.000009382 -0.000012091 0.000018376 -0.000000445 -0.000014601 -0.000029181 0.000074970 -0.000026814 -0.000003132 0.000033126 -0.000011032 -0.000017337 0.000006851 0.000023196 0.000033864 -0.000006233 -0.000059978 -0.000008570 0.000005141 0.000025857 0.000007017 -0.000021054 0.000045077 0.000021998 -0.000117190 0.000059092 -0.000005278 -0.000093338 0.000010204 -0.000005718 -0.000030550 -0.000008221 -0.000017577 -0.000016908 -0.000009319 -0.000012010 -0.000007303 0.000015260 0.000007174 0.000034613 -0.000007075 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0.000004615 0.000001088 432.2166999999997 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078347 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H16N6O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.2166999999997 0 1 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11102.inp" -scrdir="/scratch/" chk=000078347-Freq.chk nprocshared=4 mem=7GB #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 000078347 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000241 0.000068 0.064075 0.025018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.883775e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3535.6531675841 352 832 352 116 116 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 48 48 48 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 0 432.2166999999997 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152212 0.000000 3.152326 5.533240 0.000000 4.606541 2.283006 6.156762 0.000000 4.606738 6.156478 2.283060 6.671675 0.000000 8.633894 6.994870 8.468398 6.374045 7.021152 0.000000 8.634098 8.469542 6.994701 7.022701 6.374186 6.520689 0.000000 8.302195 6.072139 8.697657 4.949021 7.793572 2.285705 6.520966 0.000000 8.302489 8.698455 6.072052 7.794734 4.949225 6.520214 2.285711 7.204608 0.000000 2.345360 2.969568 3.146546 4.134101 3.285289 6.434753 7.373892 6.453816 6.858062 0.000000 2.345366 3.146996 2.969477 3.285730 4.133865 7.373093 6.434769 6.857473 6.453819 2.412868 0.000000 3.752884 1.289380 5.474360 1.292708 5.867497 6.060960 7.327250 5.013616 7.722767 3.023848 2.860115 0.000000 3.753017 5.474294 1.289385 5.867713 1.292732 7.325942 6.060978 7.721832 5.013703 2.859756 3.023645 5.180497 0.000000 7.799308 5.916760 7.940677 5.141840 6.801026 1.290636 6.251596 1.291032 6.530584 5.742077 6.467092 4.921136 6.890158 0.000000 7.799562 7.941743 5.916570 6.802476 5.142016 6.251449 1.290642 6.531134 1.291029 6.467872 5.742092 6.891393 4.921161 6.033268 0.000000 1.254702 2.778692 2.778210 3.850251 3.849887 7.487077 7.487316 7.192463 7.192599 1.424056 1.424025 2.974091 2.973690 6.659977 6.660195 0.000000 3.597498 2.978447 4.139340 3.609649 3.709815 5.055445 6.701574 5.056639 6.355317 1.418295 2.929304 2.553872 3.468071 4.325070 5.900895 2.513028 0.000000 3.597663 4.139948 2.978413 3.710605 3.609476 6.700577 5.055406 6.354686 5.056593 2.929567 1.418341 3.468700 2.553739 5.899945 4.325028 2.513111 3.007433 0.000000 2.775056 3.896078 3.531404 5.474999 3.440697 7.117373 8.573770 7.441838 7.755323 1.503426 3.740974 4.265791 3.416311 6.602103 7.562800 2.471799 2.518715 4.295847 0.000000 2.775045 3.531648 3.896374 3.440667 5.475012 8.572724 7.116971 7.754389 7.441646 3.740930 1.503422 3.416294 4.265850 7.561741 6.601774 2.471793 4.295485 2.518644 4.943574 0.000000 4.140423 2.381683 5.135819 2.373721 4.959653 4.787261 6.593064 4.168720 6.730719 2.518256 3.084305 1.483066 4.528982 3.768338 6.041288 3.088261 1.432902 3.207882 3.746523 4.146225 0.000000 4.140671 5.136307 2.381599 4.960381 2.373690 6.592040 4.787264 6.730142 4.168733 3.084583 2.518229 4.529539 1.483009 6.040347 3.768340 3.088257 3.207929 1.432858 4.146743 3.746495 3.877273 0.000000 4.793359 4.322899 4.644091 4.765694 3.451830 4.181921 6.501167 4.801946 5.845254 2.454631 4.109790 3.818183 3.685357 3.782709 5.620682 3.732765 1.425989 3.807166 3.020394 5.557278 2.432575 3.522308 0.000000 4.793444 4.645071 4.322796 3.453183 4.765606 6.500579 4.181914 5.845105 4.801940 4.110337 2.454664 3.686466 3.818089 5.620158 3.782710 3.732969 3.807697 1.425983 5.557874 3.019984 3.522857 2.432569 4.506614 0.000000 3.364421 3.697378 4.977373 5.662952 4.946024 7.423814 9.753306 7.611117 9.080523 2.523217 4.675804 4.380027 4.931132 6.864862 8.822715 3.347599 3.189235 5.437157 1.538657 5.681471 4.074705 5.521231 3.745457 6.571806 0.000000 3.364305 4.977497 3.698082 4.946085 5.663493 9.752382 7.423362 9.079727 7.611109 4.675827 2.523250 4.931167 4.380541 8.821771 6.864538 3.347457 5.436941 3.189339 5.681561 1.538655 5.520860 4.074935 6.571364 3.745031 6.592980 0.000000 5.541750 3.495049 6.262628 2.817194 5.756464 3.638380 6.267544 2.764222 6.619073 3.801325 4.269068 2.440295 5.473843 2.485542 5.896434 4.459588 2.486567 4.066255 4.925370 5.256845 1.405202 4.629251 2.825733 3.972502 5.177551 6.630459 0.000000 5.542041 6.263359 3.494895 5.757509 2.817301 6.266750 3.638400 6.618859 2.764224 4.269600 3.801337 5.474701 2.440302 5.895773 2.485552 4.459697 4.066742 2.486542 5.257652 4.925253 4.629672 1.405213 3.972408 2.825763 6.631121 5.177609 5.020385 0.000000 6.045691 5.021091 5.875327 5.017770 4.523624 2.780870 6.210638 3.654970 5.747262 3.751785 5.076863 4.288204 4.809221 2.502725 5.501180 4.931746 2.472414 4.578976 4.377080 6.449009 2.810781 4.358080 1.401807 4.899913 4.892658 7.550269 2.455742 4.448930 0.000000 6.045831 5.876436 5.020926 4.525167 5.017764 6.210303 2.780859 5.747531 3.654951 5.077570 3.751810 4.810503 4.288139 5.500960 2.502715 4.931979 4.579802 2.472383 6.449834 4.376660 4.358953 2.810765 4.900221 1.401810 7.550950 4.892172 4.449436 2.455757 5.019549 0.000000 6.342984 4.674659 6.568185 4.201456 5.561425 2.372388 6.075150 2.374943 6.139752 4.261938 5.123649 3.735847 5.580712 1.480311 5.628797 5.208836 2.844766 4.669218 5.159513 6.303750 2.415615 4.829973 2.427493 4.642751 5.499932 7.558067 1.404360 4.933153 1.413199 4.785827 0.000000 6.343200 6.569161 4.674465 5.562780 4.201533 6.074714 2.372409 6.139952 2.374941 5.124339 4.261941 5.581853 3.735817 5.628494 1.480323 5.209017 4.670012 2.844713 6.304659 5.159204 4.830747 2.415594 4.643030 2.427496 7.558837 5.499658 4.933559 1.404359 4.785746 1.413198 4.911286 0.000000 2.399954 4.415149 3.021238 6.025060 3.440424 8.118689 8.947022 8.414255 8.054202 2.098061 3.798875 4.890152 3.285774 7.594797 7.894409 2.486667 3.385781 4.466579 1.101176 4.836955 4.567608 4.270665 3.958747 5.835042 2.183404 5.306437 5.829278 5.468934 5.350310 6.776216 6.135537 6.605072 0.000000 3.770701 4.762826 3.728898 6.125568 2.952191 6.722062 8.387359 7.381226 7.335215 2.129494 4.393555 4.938894 3.339059 6.397741 7.307140 3.305513 2.736501 4.635318 1.102885 5.730455 4.118682 4.169738 2.677472 5.866167 2.198153 6.405325 5.095746 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2.077248 6.313969 6.470241 0.000000 4.933081 4.336182 5.064645 2.787915 5.716292 6.849806 4.830774 5.830962 5.764733 4.528148 2.663415 3.358548 4.717186 5.826689 4.655424 3.988144 4.207313 2.175627 6.020396 2.776912 3.587137 3.426908 5.094803 1.092563 6.846658 3.702496 3.994445 3.917065 5.422566 2.156076 4.920157 3.414388 6.314390 6.470967 3.606638 2.076290 5.809677 0.000000 4.112080 4.752666 5.509886 6.763941 5.380387 8.132635 10.623891 8.505457 9.781424 3.469792 5.638573 5.481345 5.532464 7.692858 9.632666 4.263326 4.175009 6.377417 2.172989 6.624103 5.140154 6.316103 4.511823 7.572754 1.104816 7.409831 6.183377 7.388672 5.637645 8.511802 6.376176 8.412761 2.522723 2.524284 6.224810 7.411571 4.260684 7.898625 0.000000 4.111242 3.594896 5.649447 5.417245 5.321493 6.605411 9.619332 6.797732 9.040063 2.813940 5.012633 4.132325 5.386490 6.063443 8.755426 3.848203 2.958356 5.641625 2.200651 6.081629 3.666029 5.767190 3.350671 6.617957 1.104634 7.161665 4.556316 6.751577 4.269520 7.518340 4.790218 7.559004 3.110439 2.572412 5.741699 6.654657 3.492180 6.853676 1.787912 0.000000 2.890669 3.159787 5.173363 5.330755 5.575069 8.041062 10.101097 7.935388 9.613805 2.784098 4.492459 4.104062 5.322846 7.338227 9.237006 3.162186 3.576132 5.492451 2.182086 5.243034 4.186884 5.819947 4.445134 6.585862 1.101805 6.181301 5.389973 7.044872 5.569650 7.707319 5.964019 7.890461 2.518354 3.107163 4.683864 5.975453 4.563104 6.708432 1.791522 1.792308 0.000000 4.111961 5.509853 4.753463 5.380147 6.764515 10.622783 8.131956 9.780382 8.505335 5.638542 3.469790 5.532278 5.481883 9.631523 7.692360 4.263200 6.377102 4.175032 6.624140 2.172951 6.315571 5.140334 7.572235 4.511234 7.409755 1.104814 7.387823 6.183360 8.511009 5.636962 8.411828 6.375758 6.224888 7.411614 2.522663 2.524202 7.898139 4.259619 8.220386 7.981634 6.879775 0.000000 4.111114 5.649777 3.595489 5.321957 5.417801 9.618419 6.604930 9.039420 6.797716 5.012718 2.813994 5.386812 4.132839 8.754530 6.063066 3.848034 5.641536 2.958500 6.081783 2.200657 5.767013 3.666261 6.617540 3.350275 7.161730 1.104633 6.751071 4.556346 7.517667 4.269012 7.558301 4.789905 5.741886 6.654816 3.110449 2.572361 6.853160 3.491415 7.981784 7.685093 6.889338 1.787924 0.000000 2.890524 5.173349 3.160773 5.575059 5.331643 10.100460 8.040862 9.613217 7.935662 4.492531 2.784171 5.322835 4.104870 9.236322 7.338165 3.162013 5.492328 3.576390 5.243186 2.182105 5.819658 4.187348 6.585616 4.444903 6.181386 1.101805 7.044362 5.390283 7.706877 5.569389 7.889916 5.963990 4.684042 5.975595 2.518403 3.107151 6.708207 4.562489 6.879943 6.889369 5.780931 1.791518 1.792300 0.000000 6.167328 3.744815 7.097980 2.555662 6.756898 3.980315 6.513765 2.436578 7.200062 4.692377 4.802980 2.631749 6.373333 2.700461 6.348111 5.149283 3.476398 4.652419 5.866980 5.542410 2.178386 5.407167 3.919025 4.283500 6.004323 6.972746 1.093301 5.758494 3.446215 4.741356 2.174459 5.452064 6.736491 6.126773 5.713011 5.146979 5.010231 4.050813 7.032067 5.360869 6.079165 7.607665 7.114841 7.509873 0.000000 6.167664 7.098612 3.744682 6.757849 2.555907 6.512905 3.980343 7.199808 2.436601 4.803448 4.692383 6.374091 2.631829 6.347411 2.700479 5.149354 4.652825 3.476375 5.543235 5.866926 5.407510 2.178409 4.283361 3.919051 6.973448 6.004504 5.758445 1.093297 4.740797 3.446226 5.451621 2.174461 5.714030 5.147909 6.736535 6.126438 4.050359 5.010263 7.608602 7.115343 7.510445 7.032201 5.361014 6.079625 6.572405 0.000000 6.967030 6.092440 6.492383 6.081647 4.826763 2.443935 6.389091 3.985196 5.701558 4.634103 6.036842 5.380094 5.345083 2.705282 5.661568 5.870911 3.467064 5.425316 5.060280 7.444036 3.903646 4.988240 2.180731 5.724124 5.589899 8.467612 3.436877 4.844803 1.093081 5.640770 2.170307 5.194629 6.011894 4.474251 7.811594 7.558752 2.502722 6.328671 6.194590 4.950239 6.381254 9.458642 8.361967 8.588140 4.336566 4.918196 0.000000 6.967182 6.493716 6.092255 4.828583 6.081649 6.389148 2.443842 5.702319 3.985111 6.037672 4.634172 5.346600 5.380028 5.661772 2.705207 5.871228 5.426354 3.467061 7.444974 5.059807 4.989400 3.903631 5.724696 2.180766 8.468434 5.589234 4.845719 3.436868 5.641119 1.093082 5.195119 2.170277 7.812395 7.559916 6.011461 4.473503 6.328903 2.502819 9.459564 8.362844 8.588687 6.193655 4.949531 6.380811 4.919214 4.336544 6.219032 0.000000 C17H16N6O9 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 0 432.2166999999997 AuxInfo=1/0/N:25,26,19,20,29,30,23,24,27,28,31,32,17,18,21,22,16,10,11,14,15,12,13,1,6,8,7,9,2,4,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(25,26,27,28)(29,30,31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1,32.1/rA:48O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s4;s3s5;s6s8;s7s9;s1s10s11;s10;s11;s10;s11;s12s17;s13s18;s17;s18;s19;s20;s21;s22;s23;s24;s14s27s29;s15s28s30;s19;s19;s20;s20;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1613806 0.1384198 0.1060352 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= 25200 NPrTT= 132048 LenC2= 21411 LenP2D= 66108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.18D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 329 329 329 330 331 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1659.45440575665 -1659.62575941706 -0.171353660407 -1655.35452734204 4.271232075013 -1655.76196585920 -0.407438517163 -1655.31815210468 0.443813754521 -1660.42740436589 -5.109252261203 -1659.38448000041 1.042924365472 -1660.42075575100 -1.036275750589 -1660.27672042430 0.144035326703 -1660.60531307870 -0.328592654397 -1660.60806501192 -0.002751933222 -1660.60784980546 0.000215206462 -1660.60838517621 -0.000535370756 -1660.60841572074 -0.000030544528 -1660.60844304751 -0.000027326769 -1660.60836987776 0.000073169751 -1660.60844985791 -0.000079980147 -1660.60844972388 0.000000134022 -1660.60845126829 -0.000001544410 -1660.60845485714 -0.000003588851 -1660.60845496334 -0.000000106192 -1660.60845497066 -0.000000007328 -1660.60845497226 -0.000000001600 -1660.60845497250 -0.000000000236 -1660.60845497249 0.000000000006 -1660.60845497255 -0.000000000061 -1660.60845497 26 1.653480405429e+03 -1.095296452620e+04 4.103222498215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395158 IEndB= 395158 NGot= 939524096 MDV= 939269835 LenX= 939269835 LenY= 939145490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523260 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 1.75D+03 2.22D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 1.61D+03 1.13D+01. 144 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 3.40D+00 1.34D-01. 144 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 3.61D-03 4.24D-03. 127 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 7.33D-07 6.80D-05. 33 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 9.98D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 2.45D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 739 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.890 0.064 224.056 -0.004 5.409 262.280 976.048 0.306 368.068 -0.038 45.261 758.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15110.900S 2017-06-13T15:05:08.000+02:00 -18.83991 -18.83989 -18.83905 -18.83903 -18.82310 -18.82310 -18.82273 -18.82272 -18.78439 -14.24999 -14.24998 -14.23472 -14.23472 -14.09191 -14.09189 -10.07471 -10.03053 -10.03051 -10.02082 -10.02081 -10.00996 -10.00995 -9.98340 -9.98338 -9.97720 -9.97719 -9.97188 -9.97187 -9.96698 -9.96697 -9.90775 -9.90774 -1.14867 -1.14850 -1.13284 -1.13283 -1.01663 -0.99286 -0.99234 -0.97805 -0.97804 -0.93046 -0.91499 -0.86060 -0.85790 -0.79656 -0.79620 -0.76853 -0.76666 -0.73029 -0.71268 -0.69207 -0.69154 -0.69099 -0.67326 -0.62728 -0.61995 -0.60428 -0.59051 -0.58728 -0.57594 -0.55620 -0.55305 -0.52744 -0.52621 -0.51530 -0.51097 -0.50314 -0.50220 -0.49701 -0.49354 -0.49148 -0.48981 -0.48497 -0.47290 -0.47127 -0.46131 -0.45639 -0.45377 -0.45113 -0.45036 -0.43413 -0.43098 -0.42686 -0.42520 -0.41537 -0.40824 -0.39955 -0.39122 -0.38752 -0.38335 -0.38213 -0.36360 -0.35436 -0.35187 -0.33407 -0.33169 -0.32812 -0.31679 -0.30855 -0.30763 -0.30266 -0.30119 -0.29295 -0.29212 -0.28966 -0.28879 -0.27918 -0.27895 -0.27212 -0.27133 -0.26674 -0.26140 -0.26129 -0.24981 -0.24672 -0.17479 -0.17144 -0.16280 -0.16223 -0.10543 -0.10046 -0.09229 -0.08000 -0.04370 0.00456 0.00820 0.03064 0.03794 0.04181 0.04280 0.05277 0.06038 0.06302 0.07412 0.07868 0.09191 0.09226 0.09486 0.09852 0.10561 0.11088 0.11657 0.11864 0.12074 0.12094 0.12503 0.12704 0.13283 0.14082 0.14586 0.14848 0.15401 0.15592 0.15775 0.16407 0.16678 0.16824 0.17548 0.17839 0.17909 0.18392 0.19196 0.19324 0.20001 0.20574 0.21650 0.21787 0.22799 0.23070 0.23651 0.23778 0.24844 0.25609 0.25762 0.26017 0.26185 0.26823 0.27125 0.27597 0.28275 0.28595 0.28922 0.30040 0.30297 0.31861 0.31939 0.32035 0.32332 0.32872 0.33402 0.33969 0.34448 0.34692 0.35141 0.35890 0.36061 0.37093 0.37212 0.37345 0.39133 0.39803 0.40320 0.41407 0.41977 0.42540 0.42890 0.43703 0.43852 0.44555 0.44975 0.45869 0.46022 0.47635 0.48019 0.48358 0.49048 0.49400 0.51063 0.51354 0.51618 0.52260 0.53139 0.53189 0.53737 0.54451 0.54755 0.54779 0.56004 0.56760 0.56846 0.57603 0.59325 0.59771 0.59843 0.62371 0.62753 0.63161 0.63824 0.65176 0.65641 0.66041 0.66166 0.66725 0.68392 0.69164 0.69615 0.69986 0.71218 0.72502 0.72603 0.73557 0.73599 0.75331 0.77515 0.77530 0.78746 0.78881 0.80267 0.81175 0.81419 0.82245 0.83074 0.84087 0.85912 0.86669 0.87885 0.88041 0.90784 0.91275 0.91982 0.92060 0.93028 0.95333 0.96369 0.96927 0.98457 0.98502 0.99326 1.01021 1.03173 1.03254 1.04212 1.04951 1.05832 1.06991 1.08499 1.08579 1.10190 1.10300 1.11773 1.12241 1.13306 1.15958 1.17163 1.17347 1.20908 1.22596 1.24394 1.28524 1.29510 1.30779 1.36560 1.36767 1.37433 1.38498 1.39453 1.42691 1.44903 1.50225 1.51871 1.54214 1.59672 1.62991 1.63855 1.70325 1.71475 1.73940 1.74634 1.77743 22.19716 22.26265 22.41565 22.49533 22.49967 22.52267 22.52493 22.53150 22.54555 22.61376 22.61452 22.61767 22.61995 22.66101 22.67445 22.72047 22.72296 31.30187 31.30699 31.33271 31.33739 31.52229 31.55233 41.42659 41.42670 41.44640 41.44839 41.50208 41.50910 41.53858 41.54040 41.56003 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 O O O O O 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 H H H H H H H H H H H H H H H H -0.186456 -0.162049 -0.162033 -0.194310 -0.194316 -0.192550 -0.192554 -0.194240 -0.194236 -0.250741 -0.250787 -0.015545 -0.015553 0.021285 0.021285 0.117734 0.383703 0.383837 -0.329958 -0.329967 0.347772 0.347791 -0.310826 -0.310932 -0.667817 -0.667815 -0.525817 -0.525755 -0.420771 -0.420764 0.437912 0.437932 0.268109 0.226867 0.268114 0.226838 0.275508 0.275450 0.227000 0.215703 0.267695 0.227005 0.215706 0.267702 0.327091 0.327089 0.300330 0.300334 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 31 32 O O O O O 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 -0.186456 -0.162049 -0.162033 -0.194310 -0.194316 -0.192550 -0.192554 -0.194240 -0.194236 -0.250741 -0.250787 -0.015545 -0.015553 0.021285 0.021285 0.117734 0.383703 0.383837 0.165017 0.164985 0.347772 0.347791 -0.035318 -0.035482 0.042582 0.042598 -0.198726 -0.198666 -0.120440 -0.120430 0.437912 0.437932 0.00000 -1.50541814e+00 -1.43193475e-03 -2.75665123e-05 3.72889909e+02 6.38784030e-02 2.24055865e+02 -3.78232391e-03 5.40913021e+00 2.62279968e+02 -10.8756 -0.0003 0.0005 0.0008 0.5218 4.3277 13.3249 16.2188 23.3940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1661 15.1809 23.3764 30.2515 46.1779 51.5779 52.5095 63.3116 66.3036 79.0676 86.9576 87.7234 108.8466 125.1501 129.2570 145.4064 151.6694 153.0669 154.2918 163.8068 197.4531 199.1248 217.2322 225.4525 274.6649 279.4098 298.4563 301.4406 307.7784 328.3573 348.4996 357.3926 372.5731 391.3959 401.4159 432.4637 447.5641 466.7154 469.6184 487.8685 504.9608 506.3519 524.4308 540.3681 588.6917 596.3028 608.5296 638.2928 639.8494 658.8257 675.3738 678.1768 697.2378 707.7731 709.7750 711.6516 738.7417 740.0502 744.7129 754.7961 755.7008 765.7592 817.1074 845.3473 845.5354 864.1779 866.2381 926.3731 940.6202 949.9811 950.1169 961.5979 989.8467 990.4252 1028.2986 1055.1747 1060.9680 1083.5662 1090.6278 1097.9715 1113.7781 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