Gaussian 09 GINC-KIMIK2069 CBGUSER 000293335 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.24109999999973 0 1 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24062.inp" -scrdir="/scratch/" chk=000293335.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293335 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 50 29 51 28 29 7 12 14 8 13 15 9 10 16 17 12 13 30 31 32 33 34 35 36 37 38 39 40 41 18 20 19 21 22 28 23 29 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.388 0.9925 1.3874 0.9926 1.2088 1.2091 1.3236 1.4902 1.4852 1.3204 1.4908 1.4849 1.2807 1.2821 1.428 1.428 1.5359 1.5335 1.1059 1.1133 1.1186 1.1128 1.1132 1.1192 1.1021 1.1051 1.1065 1.1069 1.105 1.1023 1.4124 1.4159 1.4123 1.4159 1.4101 1.4734 1.4101 1.4735 1.3884 1.0898 1.3886 1.0904 1.3895 1.0939 1.3895 1.0938 1.405 1.0909 1.405 1.0912 1.0878 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 28 29 7 7 12 8 8 13 5 6 7 8 12 12 12 13 13 30 5 5 5 11 11 32 6 6 6 11 11 34 5 5 5 36 36 37 6 6 6 39 39 40 9 9 18 10 10 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 29 29 29 50 51 12 14 14 13 15 15 9 10 16 17 13 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 20 20 19 21 21 22 28 28 23 29 29 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 3 18 18 4 19 19 111.9898 112.0356 125.9177 114.59 117.3877 126.7317 114.7128 117.47 118.356 118.425 117.9852 117.9573 111.9072 110.5651 108.9088 110.873 108.8422 105.5097 112.1668 108.2422 108.5662 110.0769 111.3638 106.1981 113.4025 107.6814 108.6617 110.1389 110.6087 106.0412 111.5977 108.8917 111.3685 109.124 108.2815 107.4697 111.4129 109.1267 111.3863 107.3936 108.2061 109.2117 125.2334 115.0856 119.4945 125.6166 114.7259 119.5028 119.3299 122.4339 118.2177 119.3268 122.5296 118.1209 120.1068 119.114 120.7782 120.1016 119.1939 120.7012 120.7465 118.7948 120.4585 120.7386 118.8091 120.4522 120.5407 119.88 119.5787 120.5319 119.8566 119.6111 119.7651 120.2972 119.9377 119.7747 120.2981 119.9271 118.0982 110.0673 131.7936 118.1311 110.0777 131.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 50 50 51 51 12 14 7 7 7 14 14 14 7 7 7 12 12 12 13 15 8 8 8 15 15 15 8 8 8 13 13 13 5 6 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 9 9 20 20 9 9 18 18 10 10 21 21 10 10 19 19 16 16 28 28 16 16 22 22 17 17 29 29 17 17 23 23 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 29 29 7 7 12 12 12 12 12 12 14 14 14 14 14 14 8 8 13 13 13 13 13 13 15 15 15 15 15 15 9 10 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 28 28 28 28 23 23 23 23 29 29 29 29 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 3 18 4 19 9 9 11 32 33 11 32 33 36 37 38 36 37 38 10 10 11 34 35 11 34 35 39 40 41 39 40 41 16 17 18 20 19 21 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 22 28 22 28 24 42 24 42 23 29 23 29 25 43 25 43 26 44 26 44 1 3 1 3 27 45 27 45 2 4 2 4 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 0.665 178.611 0.4541 178.3195 1.8049 164.7731 74.1842 -47.4557 -162.3251 -88.3606 149.9996 35.1301 -106.6718 132.8048 14.4709 57.8332 -62.6902 178.9759 0.9211 168.6158 91.0899 -146.788 -32.3449 -76.3066 45.8156 160.2587 9.7821 128.1975 -111.1482 178.6828 -62.9018 57.7525 169.4447 170.4166 -50.8462 134.1662 -45.7806 138.7901 175.022 -64.3945 53.1146 50.894 171.4775 -71.0134 -64.5996 55.9839 173.493 -84.8287 154.4267 37.5321 39.1269 -81.6177 161.4877 154.7541 34.0094 -82.8851 -176.2207 2.1869 -1.4367 176.9709 175.9069 -3.7359 0.6099 -179.0329 -176.9737 1.2639 -1.7443 176.4932 176.5506 -2.8007 0.8193 -178.532 1.2424 -178.5956 -177.2324 2.9296 145.4442 -36.9863 -36.1313 141.4382 1.4082 -178.4819 -176.907 3.2029 144.2133 -38.3101 -37.529 139.9476 0.4407 -179.8303 -179.9224 -0.1934 0.4759 -179.7297 179.8173 -0.3883 -0.2005 179.7887 179.6348 -0.376 -0.1226 179.7566 179.7657 -0.3551 -0.6507 179.3601 179.6195 -0.3697 -0.8305 179.2899 179.3746 -0.5051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17883 LenP2D= 53469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.76D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00208 0.00273 0.00364 0.00503 0.00549 0.00720 0.00775 0.00921 0.01141 0.01419 0.01654 0.01756 0.01760 0.01835 0.01850 0.01856 0.01860 0.02024 0.02026 0.02045 0.02048 0.02083 0.02085 0.02116 0.02121 0.02132 0.02134 0.02171 0.02174 0.02363 0.02472 0.02548 0.03544 0.03683 0.03991 0.04166 0.04430 0.04811 0.05221 0.05285 0.05994 0.06099 0.06434 0.07174 0.07181 0.07482 0.07568 0.08295 0.09361 0.09554 0.12168 0.12770 0.12880 0.15334 0.15733 0.15931 0.15993 0.15994 0.15995 0.15997 0.15997 0.15999 0.16000 0.16000 0.16004 0.16019 0.16039 0.16102 0.16201 0.21620 0.21773 0.22002 0.22059 0.22095 0.22535 0.22593 0.23230 0.24344 0.24518 0.24559 0.24769 0.24880 0.24895 0.24945 0.24975 0.25010 0.25088 0.25297 0.25828 0.26581 0.27865 0.28926 0.29571 0.31673 0.31699 0.32257 0.32263 0.32396 0.32949 0.33007 0.33073 0.33113 0.33148 0.33377 0.33405 0.33429 0.33741 0.33923 0.34076 0.34349 0.34371 0.34676 0.34703 0.34746 0.34781 0.34844 0.35034 0.35049 0.35076 0.36081 0.36927 0.40176 0.40726 0.40909 0.41380 0.42258 0.42470 0.42900 0.44268 0.44809 0.46133 0.46225 0.46969 0.47155 0.47425 0.47724 0.48793 0.49030 0.49602 0.49734 0.60903 0.65518 0.69260 0.75204 0.97043 1.00497 RFO step: Lambda=-6.63903951D-08. 1 2 3 0.00154954 0.00000141 0.00000000 0.00000111 0.00000010 0.00000010 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.67247 1.88071 2.67173 1.88066 2.37226 2.37269 2.55737 2.79540 2.76962 2.56570 2.80146 2.77020 2.49724 2.49097 2.68208 2.68346 2.92623 2.92333 2.09433 2.08852 2.08662 2.08598 2.09135 2.08648 2.09127 2.09015 2.07889 2.07872 2.09145 2.08996 2.71529 2.68597 2.71525 2.68531 2.68782 2.81547 2.68783 2.81561 2.65784 2.06883 2.65825 2.06888 2.66039 2.06665 2.66030 2.06650 2.67789 2.07053 2.67778 2.07028 2.06890 2.06888 1.87926 1.87983 2.15015 2.02081 2.11111 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0.00008 0.00008 0.00009 -0.00039 0.00020 -0.00046 -0.00051 -0.00049 -0.00107 -0.00112 -0.00110 -0.00257 -0.00255 -0.00256 -0.00201 -0.00200 -0.00201 0.00025 -0.00023 0.00008 0.00015 0.00043 0.00049 0.00012 0.00027 0.00024 -0.00001 0.00014 0.00011 0.00005 0.00020 0.00017 -0.00008 -0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00008 -0.00006 -0.00015 -0.00003 -0.00001 0.00004 0.00005 0.00022 0.00029 0.00015 0.00023 -0.00021 -0.00015 -0.00015 -0.00009 0.00003 0.00001 0.00012 0.00010 -0.00037 -0.00051 -0.00046 -0.00060 -0.00005 0.00004 -0.00013 -0.00003 -0.00106 -0.00128 -0.00098 -0.00119 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00005 0.00002 -0.00004 -0.00005 -0.00014 -0.00015 -0.00005 -0.00003 -0.00002 0.00000 0.00005 0.00006 0.00007 0.00008 0.00000 0.00000 -0.00007 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00001 0.00006 0.00002 -0.00002 0.00007 -0.00002 0.00004 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00005 0.00007 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00009 0.00003 0.00002 -0.00003 0.00009 -0.00001 -0.00018 -0.00008 0.00033 -0.00001 -0.00008 0.00014 -0.00004 -0.00007 -0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00007 -0.00004 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00007 0.00008 -0.00023 -0.00004 0.00008 0.00005 0.00002 -0.00002 0.00000 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 -0.00004 0.00013 -0.00002 -0.00013 -0.00002 -0.00002 -0.00002 -0.00013 0.00057 0.00005 0.00047 0.00048 0.00047 0.00101 0.00102 0.00101 0.00010 0.00015 0.00013 -0.00040 -0.00035 -0.00038 -0.00066 0.00021 -0.00042 -0.00052 -0.00050 -0.00132 -0.00142 -0.00140 -0.00355 -0.00351 -0.00354 -0.00273 -0.00269 -0.00273 0.00035 -0.00022 0.00036 0.00043 0.00097 0.00096 -0.00038 -0.00038 -0.00036 -0.00041 -0.00041 -0.00039 -0.00030 -0.00030 -0.00028 -0.00029 -0.00018 -0.00019 -0.00027 -0.00016 -0.00017 -0.00031 -0.00021 -0.00021 -0.00006 -0.00015 -0.00013 -0.00023 0.00004 0.00001 0.00010 0.00008 0.00005 0.00007 0.00006 0.00008 -0.00008 -0.00006 -0.00009 -0.00007 0.00007 0.00003 0.00016 0.00013 -0.00048 -0.00047 -0.00057 -0.00057 0.00001 0.00009 -0.00001 0.00007 -0.00150 -0.00161 -0.00147 -0.00158 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00006 0.00003 0.00004 0.00002 -0.00001 0.00005 0.00003 -0.00005 -0.00002 -0.00014 -0.00011 -0.00005 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00001 -0.00002 2.67246 1.88071 2.67166 1.88067 2.37225 2.37266 2.55737 2.79542 2.76959 2.56571 2.80152 2.77022 2.49722 2.49104 2.68206 2.68350 2.92625 2.92328 2.09434 2.08853 2.08663 2.08595 2.09135 2.08648 2.09128 2.09015 2.07890 2.07872 2.09147 2.08991 2.71529 2.68599 2.71521 2.68532 2.68781 2.81550 2.68778 2.81568 2.65784 2.06883 2.65827 2.06888 2.66040 2.06665 2.66034 2.06652 2.67789 2.07054 2.67776 2.07028 2.06890 2.06888 1.87928 1.87992 2.15018 2.02083 2.11108 2.16621 2.01310 2.09599 1.99081 2.00001 1.97305 1.97801 1.96358 1.92017 1.89151 1.91965 1.89295 1.87335 1.96211 1.88386 1.87772 1.91021 1.93503 1.89292 1.98637 1.87091 1.86491 1.91320 1.92633 1.89939 1.93850 1.93204 1.88522 1.89520 1.90744 1.90512 1.88632 1.93159 1.93822 1.90376 1.90856 1.89508 2.18592 2.02114 2.07602 2.18382 2.02074 2.07843 2.07553 2.14192 2.05871 2.07417 2.14260 2.05924 2.11404 2.05443 2.11439 2.11233 2.05616 2.11444 2.11788 2.06410 2.10094 2.11777 2.06431 2.10082 2.09501 2.09062 2.09752 2.09515 2.08957 2.09844 2.08539 2.09495 2.10262 2.08608 2.09467 2.10220 2.09652 1.94481 2.23893 2.09622 1.94497 2.23921 -0.00871 3.05743 -0.01164 3.05627 -0.10246 3.08904 1.44567 -0.66277 -2.70219 -1.74833 2.42641 0.38699 -2.14074 2.03565 -0.04922 1.04955 -1.05724 3.14108 -0.15564 3.12085 1.82123 -2.34347 -0.30959 -1.46131 0.65718 2.69106 -0.11525 1.96837 -2.20868 -3.12780 -1.04418 1.06195 3.00075 3.00340 -0.65517 2.50294 -0.66314 2.49960 3.08714 -1.10282 0.98456 0.94027 3.03350 -1.16231 -1.10309 0.99013 3.07751 -1.17645 3.01196 0.92008 0.97071 -1.12407 3.06724 3.01462 0.91984 -1.17203 3.08153 -0.18980 -0.07706 2.93480 -3.09720 0.01713 0.05981 -3.10904 3.08745 -0.18534 -0.07593 2.93446 -3.10185 0.01562 0.05954 -3.10618 0.04177 -3.12454 -2.97629 0.14058 2.71680 -0.50795 -0.55334 2.50509 0.04039 -3.12661 -2.97630 0.13988 2.73173 -0.49110 -0.54000 2.52035 -0.00516 3.12730 -3.11856 0.01390 -0.00555 3.12848 -3.12221 0.01183 0.01288 3.13190 -3.10348 0.01554 0.01348 3.13185 -3.10218 0.01619 -0.03166 3.13261 3.11911 0.00019 -0.03138 3.13354 3.11781 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.006824 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834730e-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 R51 R52 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 50 29 51 28 29 7 12 14 8 13 15 9 10 16 17 12 13 30 31 32 33 34 35 36 37 38 39 40 41 18 20 19 21 22 28 23 29 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.4142 0.9952 1.4138 0.9952 1.2553 1.2556 1.3533 1.4793 1.4656 1.3577 1.4825 1.4659 1.3215 1.3182 1.4193 1.42 1.5485 1.547 1.1083 1.1052 1.1042 1.1039 1.1067 1.1041 1.1067 1.1061 1.1001 1.1 1.1067 1.106 1.4369 1.4214 1.4368 1.421 1.4223 1.4899 1.4223 1.49 1.4065 1.0948 1.4067 1.0948 1.4078 1.0936 1.4078 1.0935 1.4171 1.0957 1.417 1.0955 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 28 29 7 7 12 8 8 13 5 6 7 8 12 12 12 13 13 30 5 5 5 11 11 32 6 6 6 11 11 34 5 5 5 36 36 37 6 6 6 39 39 40 9 9 18 10 10 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 29 29 29 50 51 12 14 14 13 15 15 9 10 16 17 13 30 31 30 31 31 11 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 20 20 19 21 21 22 28 28 23 29 29 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 3 18 18 4 19 19 107.6734 107.7061 123.1948 115.7837 120.9575 124.1096 115.3432 120.1019 114.0697 114.5735 113.0483 113.3362 112.4972 110.0201 108.3793 109.9895 108.4562 107.3374 112.4227 107.9359 107.5859 109.4468 110.8675 108.456 113.8131 107.1972 106.8471 109.6208 110.368 108.8272 111.0694 110.6981 108.0143 108.5886 109.2869 109.1545 108.0744 110.6673 111.0649 109.0796 109.3483 108.5771 125.2428 115.8039 118.9468 125.1198 115.783 119.0864 118.9197 122.7234 117.9553 118.8385 122.7623 117.9875 121.1258 117.7105 121.1448 121.0273 117.8103 121.1477 121.3451 118.2643 120.3753 121.3405 118.2741 120.3692 120.0354 119.7836 120.1789 120.0432 119.7236 120.2318 119.4842 120.0318 120.4712 119.5241 120.0164 120.446 120.12 111.4291 128.2835 120.0967 111.4395 128.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 50 50 51 51 12 14 7 7 7 14 14 14 7 7 7 12 12 12 13 15 8 8 8 15 15 15 8 8 8 13 13 13 5 6 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 9 9 20 20 9 9 18 18 10 10 21 21 10 10 19 19 16 16 28 28 16 16 22 22 17 17 29 29 17 17 23 23 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 28 28 29 29 7 7 12 12 12 12 12 12 14 14 14 14 14 14 8 8 13 13 13 13 13 13 15 15 15 15 15 15 9 10 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 28 28 28 28 23 23 23 23 29 29 29 29 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 3 18 4 19 9 9 11 32 33 11 32 33 36 37 38 36 37 38 10 10 11 34 35 11 34 35 39 40 41 39 40 41 16 17 18 20 19 21 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 22 28 22 28 24 42 24 42 23 29 23 29 25 43 25 43 26 44 26 44 1 3 1 3 27 45 27 45 2 4 2 4 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 -0.4978 175.1789 -0.6659 175.1188 -5.9029 176.9861 82.8037 -38.0016 -154.8513 -100.23 138.9648 22.1151 -122.6612 116.6257 -2.8271 60.1579 -60.5552 179.992 -8.8795 178.7991 104.3724 -134.2412 -17.7098 -83.6512 37.7352 154.2666 -6.4003 112.9801 -126.345 -179.0535 -59.6731 61.0018 171.9102 172.095 -37.5594 143.383 -38.051 143.1614 176.902 -63.1651 56.4317 53.8973 173.8302 -66.573 -63.1853 56.7476 176.3444 -67.3889 172.5831 52.7278 55.633 -64.395 175.7497 172.7431 52.715 -67.1403 176.562 -10.8659 -4.4076 168.1646 -177.4588 0.9813 3.4208 -178.1392 176.8952 -10.6231 -4.354 168.1277 -177.7185 0.898 3.4163 -177.9673 2.3892 -179.025 -170.5381 8.0477 155.6886 -29.0764 -31.6714 143.5635 2.3136 -179.1471 -170.5286 8.0107 156.6023 -28.0461 -30.8556 144.496 -0.2947 179.1814 -178.681 0.7951 -0.3208 179.2454 -178.8909 0.6753 0.7369 179.4452 -177.8193 0.889 0.7748 179.4429 -177.7341 0.9339 -1.8112 179.4863 178.7149 0.0124 -1.799 179.5388 178.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193836 0.0604671 0.0546324 -14.07150 -14.07087 -14.06452 -14.01805 -14.01354 -10.02726 -10.02375 -9.94736 -9.94734 -9.94359 -9.94228 -9.93703 -9.93672 -9.92232 -9.91886 -9.91277 -9.91036 -9.91004 -9.90747 -9.90714 -9.90593 -9.90430 -9.90292 -9.90118 -1.02325 -1.01988 -1.00331 -0.99684 -0.93290 -0.92955 -0.86532 -0.85915 -0.79182 -0.78808 -0.74146 -0.71399 -0.70602 -0.70399 -0.70108 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0.27517 0.27905 0.28264 0.28501 0.28673 0.28865 0.29278 0.29881 0.30778 0.30951 0.31219 0.32173 0.32620 0.33013 0.33540 0.34172 0.34484 0.34908 0.35481 0.35704 0.36028 0.36575 0.37265 0.37500 0.37955 0.38225 0.38457 0.39210 0.40022 0.40114 0.40683 0.41308 0.41615 0.41907 0.42218 0.42620 0.43077 0.44019 0.44400 0.44540 0.44620 0.44890 0.45021 0.45370 0.46141 0.46518 0.47121 0.47875 0.48905 0.49634 0.51420 0.52650 0.52687 0.53329 0.56593 0.56939 0.57258 0.57371 0.58269 0.60843 0.61101 0.61584 0.62597 0.63021 0.63358 0.63603 0.63868 0.64396 0.64676 0.65275 0.65887 0.66727 0.68118 0.69646 0.70202 0.71012 0.71813 0.72821 0.73696 0.76388 0.76939 0.77617 0.78514 0.80021 0.81114 0.81940 0.82134 0.83017 0.84815 0.85100 0.85452 0.86966 0.88091 0.89319 0.89520 0.90684 0.90901 0.91741 0.92821 0.93261 0.94258 0.95806 0.96646 0.97363 0.99455 0.99682 1.00852 1.01988 1.02776 1.03397 1.04170 1.05321 1.05823 1.08096 1.09585 1.10490 1.11374 1.12259 1.12671 1.13563 1.14945 1.16399 1.16918 1.17266 1.18571 1.20331 1.21528 1.24743 1.25700 1.27277 1.29093 1.29389 1.35765 1.37065 1.42796 1.43527 1.45688 1.47795 1.50255 1.51243 1.51978 1.57462 1.57794 1.73199 1.73750 22.26767 22.27113 22.45501 22.49719 22.50095 22.52387 22.54251 22.57551 22.57798 22.58207 22.58318 22.60985 22.66088 22.67703 22.68023 22.69116 22.69449 22.79208 22.79433 31.33783 31.36053 31.49601 31.50413 31.58294 31.58780 41.46088 41.46440 41.56267 41.56598 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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-0.21393 -0.12561 -0.11947 -0.05203 -0.16744 -0.02738 -0.00692 0.22961 -0.07230 -0.26587 -0.05491 0.26668 -0.22768 -0.05085 -0.11460 0.19861 -0.08649 -0.50500 0.02663 -0.06636 0.02514 0.07944 -0.15520 0.11768 0.02876 0.15226 0.02535 0.00571 0.08706 -0.02421 0.18260 -0.22793 -0.02141 0.00453 0.01793 0.05401 0.15900 0.04648 -0.08447 0.04427 -0.07456 -0.08366 0.15166 -0.01785 -0.02931 0.07566 -0.09986 0.02400 -0.00353 -0.15469 0.05696 -0.14140 0.07081 0.04677 0.04104 0.16466 0.22608 0.20546 -0.17202 0.24025 0.21447 0.10281 -0.13901 -0.22904 -0.04509 0.06935 0.14659 -0.01539 0.04884 -0.02343 0.11493 -0.01791 -0.01628 -0.02220 0.12149 0.04482 -0.02963 0.01008 0.02940 -0.00425 -0.01839 -0.01830 -0.09831 -0.10489 0.11691 -0.02142 0.16266 -0.20066 0.03348 0.08141 -0.00138 -0.24793 -0.46686 -0.20036 0.17565 -0.43718 -1.01272 0.11363 0.80948 -0.30264 0.30573 -0.33123 0.02162 -0.22022 0.67666 0.00403 0.03567 0.44707 -0.21710 -0.15973 0.10896 0.08283 -0.41995 -0.41731 0.20110 -0.53997 0.31240 -0.15879 0.13274 0.23032 0.43687 0.59392 0.14334 0.07596 -0.19665 -0.15084 -0.18642 -0.20269 0.02455 -0.04182 -0.14131 0.12274 -0.38605 -0.32076 -0.56339 -0.25826 -0.22434 -0.04497 0.02768 -0.01028 -0.17245 0.05056 0.04292 0.02797 -0.05806 -0.01556 -0.06702 -0.00834 0.01710 -0.01132 -0.00836 -0.04013 -0.04628 -0.04384 -0.18206 -0.27949 0.03453 -0.04046 0.00065 -0.00078 0.05103 0.00417 -0.00609 0.00123 -0.03462 -0.00132 -0.06506 -0.00926 0.00892 -0.02719 0.00958 0.00798 -0.00830 -0.03773 -0.02039 -0.00078 -0.01057 0.00240 0.00737 -0.00365 -0.00327 0.00395 -0.01505 0.00008 -0.00074 0.00012 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.4823 -2.9723 -2.3814 3.8390 -163.7347 -143.1730 -164.7699 -1.3825 -6.0336 -4.6297 -6.5088 14.0529 -7.5441 -1.3825 -6.0336 -4.6297 55.0512 36.7647 28.6844 38.5147 31.3486 83.2301 -39.6611 18.2268 -7.8066 34.3315 -18341.7180 -2837.2059 -1221.6204 -291.0489 46.3486 -122.8891 152.5917 382.3010 250.3099 -3343.6071 -3654.6952 -690.3827 -114.0182 68.0379 -7.3704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808314 0.0643522 0.0596740 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18140 LenP2D= 54127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.19D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1364.22985370651 -1364.13191309808 0.097940608427 -1364.59989977544 -0.467986677360 -1364.61374371852 -0.013843943079 -1364.75874901023 -0.145005291708 -1364.77225617774 -0.013507167511 -1364.77527101140 -0.003014833658 -1364.77552437891 -0.000253367511 -1364.77560280707 -0.000078428165 -1364.77551593429 0.000086872787 -1364.77552178837 -0.000005854090 -1364.77551620167 0.000005586706 -1364.77552302168 -0.000006820013 -1364.77552338431 -0.000000362633 -1364.77552338953 -0.000000005216 -1364.77552338991 -0.000000000375 -1364.77552338996 -0.000000000058 -1364.77552339004 -0.000000000074 -1364.77552339 18 1.359500132684e+03 -8.370649123450e+03 3.054607713209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 1.89770701e-01 -1.16938550e+00 -9.36907995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029503316 0.003324580 -0.012240597 0.026153182 0.005775734 -0.017685636 0.070405717 0.021231579 0.007159374 -0.037673960 -0.038968964 0.049263760 0.026179431 -0.006170483 -0.017492768 -0.016709996 -0.027258840 -0.002361259 -0.028564828 0.009054620 -0.028117949 0.036623488 -0.004361679 -0.017943307 0.000311325 -0.004385808 0.035783620 -0.013495040 0.027695105 0.013467585 -0.010603575 -0.004593705 0.004395356 -0.003453907 0.013129542 0.004314585 0.006104813 0.002089271 0.013637543 -0.000889267 0.010340721 0.001353507 0.005187206 -0.000155624 0.006596362 0.019708447 -0.010043335 -0.001052134 -0.019423859 -0.008500092 0.000613548 0.001015215 0.000392306 -0.003598587 0.000598798 -0.003176908 -0.001375651 0.006479352 -0.000301301 -0.000008297 -0.005018435 -0.003494644 0.002327733 -0.005273700 0.009266581 -0.004337481 0.010693964 -0.003764423 0.001824227 -0.007441358 -0.008127669 0.006578268 -0.001576437 0.012083270 -0.004911160 -0.009524978 -0.001585771 0.004940262 0.004328701 0.009832498 -0.002357662 -0.043208673 -0.012497695 -0.006197076 0.024154135 0.021736080 -0.030487499 0.001904900 -0.000462346 -0.001222898 0.002983111 0.003491407 -0.001750186 -0.000892136 -0.005531628 -0.006288986 -0.006143941 -0.002925347 0.000583985 0.002895712 0.001863924 -0.005039197 0.001325243 -0.004856687 -0.007819823 0.002020251 -0.003052550 0.000459779 0.001753501 -0.001637271 -0.000278031 0.000016141 -0.000766120 0.007963329 -0.003459277 0.006774553 0.003871397 -0.002262218 -0.000965145 -0.000165345 -0.002874615 -0.000515939 -0.000819258 0.003121409 -0.001444816 -0.000212987 -0.002762200 -0.001432138 0.000240748 0.000680546 -0.000157650 -0.000131615 -0.000466142 -0.000448208 0.000141497 -0.001102142 -0.002858182 0.001667069 -0.001387377 0.002574126 -0.001307770 -0.004377668 0.000863586 0.001919028 0.003116758 0.003523249 -0.000057685 0.004556002 -0.000424511 0.002849822 -0.004228308 -0.000177253 0.003308455 0.070405717 0.013536936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.80287601489 -1364.80296198912 -0.000085974230 -1364.80295823402 0.000003755108 -1364.80328172215 -0.000323488131 -1364.80328374703 -0.000002024882 -1364.80326664333 0.000017103696 -1364.80328985453 -0.000023211202 -1364.80329059289 -0.000000738356 -1364.80329060051 -0.000000007617 -1364.80329060133 -0.000000000824 -1364.80329060135 -0.000000000016 -1364.80329060134 0.000000000007 -1364.80329060 12 1.358473796284e+03 -8.383637331472e+03 3.061922155371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13238 0.85937 0.95321 0.89704 1.16911 1.15276 1.11837 0.40629 0.38972 0.36102 1.13238 0.85937 0.95317 0.89701 1.04559 1.15246 1.24244 0.28635 0.38436 0.48608 1.13253 0.85916 0.97475 0.86025 1.08087 1.12445 1.17009 0.25719 0.38489 0.40697 1.13253 0.85916 0.97455 0.86086 1.24585 1.09831 1.03136 0.42683 0.29028 0.33273 1.15927 0.83103 0.83631 0.67465 0.91615 1.16219 0.96060 0.05502 0.38842 0.07905 1.15928 0.83104 0.83799 0.67051 1.00764 0.93613 1.09266 0.17787 0.07147 0.28002 1.16014 0.82987 0.92289 0.84414 0.99269 0.82712 0.96874 0.18221 0.25586 0.03389 1.16015 0.82987 0.92385 0.83526 1.01934 0.85057 0.91707 0.23676 -0.02032 0.24653 1.15980 0.83019 0.88516 0.84497 1.04729 0.93953 0.90346 0.25212 0.31463 -0.00803 1.15979 0.83020 0.88436 0.84602 1.08042 0.86716 0.94453 0.28339 0.00902 0.27324 1.17430 0.81424 0.72891 0.60679 0.88329 0.86922 0.90819 0.11555 0.11063 0.15495 1.17431 0.81420 0.73768 0.62639 0.80627 0.91588 0.91740 0.07743 0.12518 0.15104 1.17430 0.81424 0.73260 0.65173 0.79433 0.97810 0.86897 0.04056 0.19027 0.12731 1.17425 0.81440 0.73865 0.68774 0.98298 0.95234 0.75828 0.22919 0.19488 0.07028 1.17425 0.81441 0.73865 0.68280 0.94350 0.83570 0.91524 0.19481 0.11513 0.18001 1.17441 0.81387 0.76862 0.37370 0.81403 0.86286 0.89172 0.08948 0.10357 -0.01431 1.17441 0.81387 0.76855 0.37540 0.88233 0.89669 0.78956 0.02801 -0.04292 0.19482 1.17430 0.81396 0.75197 0.43348 0.90182 0.86133 0.85607 -0.08309 0.03181 0.07243 1.17430 0.81396 0.75183 0.43477 0.90404 0.88872 0.82652 -0.13439 -0.06044 0.22072 1.17438 0.81406 0.75392 0.54606 0.90182 0.84829 0.86677 0.11053 0.21889 0.12825 1.17438 0.81405 0.75406 0.55055 0.94665 0.90532 0.76478 0.16263 0.03933 0.24601 1.17441 0.81401 0.75658 0.56320 0.88032 0.85382 0.86796 0.10967 0.21721 0.07930 1.17441 0.81401 0.75662 0.56298 0.95135 0.91015 0.74068 0.17613 -0.00656 0.23525 1.17443 0.81415 0.75858 0.52295 0.88624 0.83153 0.88113 0.02655 0.13688 0.17552 1.17443 0.81414 0.75887 0.52447 0.91831 0.93770 0.74249 -0.02159 0.11988 0.23840 1.17439 0.81417 0.75339 0.52645 0.90495 0.83690 0.87006 0.16137 0.11187 0.09159 1.17439 0.81417 0.75361 0.52667 0.91658 0.92831 0.76668 0.02479 0.09441 0.24411 1.17466 0.81386 0.80608 0.26050 0.81498 0.80036 0.81378 0.08392 0.16934 0.15522 1.17466 0.81386 0.80608 0.25925 0.78599 0.88105 0.76237 0.10216 0.15182 0.15305 0.51371 0.29046 0.50862 0.23396 0.50554 0.22896 0.51275 0.25905 0.51234 0.26739 0.50442 0.22813 0.51103 0.26694 0.50977 0.25092 0.50701 0.23352 0.50699 0.23189 0.50975 0.25369 0.51163 0.26487 0.51255 0.24373 0.51161 0.23685 0.51231 0.21956 0.51221 0.21866 0.51564 0.25434 0.51529 0.25196 0.51537 0.25266 0.51527 0.25188 0.47470 0.15056 0.47453 0.15007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 H H H H H H H H H H H H H H H H H H H H H H -0.439273 -0.439213 -0.251159 -0.252457 -0.062678 -0.064616 -0.017534 0.000929 -0.169126 -0.178125 -0.366067 -0.345794 -0.372405 -0.602995 -0.594495 0.122052 0.119293 0.185929 0.179964 -0.362943 -0.357760 -0.316504 -0.315030 -0.207956 -0.207103 -0.245151 -0.243704 0.107306 0.109706 0.195836 0.257427 0.265502 0.228199 0.220266 0.267448 0.222035 0.239312 0.259466 0.261120 0.236553 0.223500 0.243721 0.251539 0.268131 0.269132 0.230020 0.232746 0.231973 0.232845 0.374740 0.375403 0.00000 1.46809128e-01 -1.07418807e+00 -8.98527418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3732 -2.7303 -2.2838 3.5791 -163.4055 -144.9411 -159.2322 -4.5497 -5.2237 0.9404 -7.5459 10.9185 -3.3726 -4.5497 -5.2237 0.9404 73.9781 42.5466 17.8301 54.2432 42.6315 85.9778 -62.7327 2.4035 -10.4188 37.4207 -16945.5385 -2965.6911 -1591.0175 -303.4797 -121.7858 93.8562 -39.3928 70.5486 -47.0709 -3193.2087 -3212.8948 -801.2037 -110.6852 41.1676 25.5677 0 -1364.8032906 9.25E-9 1.532E-5 -5.6102044,8.1176568,-2.5074524,-3.3825899,-3.8836754,0.6991533 C01[X(C19H22N6O4)] 0.1468091 -1.0741881 -0.8985274 @ -0.000004063 -0.000011625 0.000015518 -0.000037369 0.000016583 -0.000007695 0.000002432 0.000000578 0.000015854 -0.000008480 0.000017925 0.000003455 -0.000052114 0.000043736 -0.000000427 0.000026342 -0.000027175 -0.000028304 0.000004496 -0.000028134 -0.000035528 -0.000007577 -0.000000395 0.000021068 0.000028964 0.000009255 0.000003614 -0.000001147 0.000023764 -0.000005563 0.000031724 -0.000019918 -0.000000492 -0.000014752 -0.000018352 0.000039864 -0.000036511 0.000001418 0.000015637 0.000004240 0.000010799 0.000008147 -0.000006841 -0.000007086 -0.000002119 0.000003138 -0.000012041 -0.000013509 0.000013748 0.000006725 -0.000012907 -0.000016248 -0.000006545 0.000023359 -0.000021602 0.000053162 -0.000007624 -0.000013283 0.000007851 0.000014268 0.000012587 0.000003852 -0.000003314 0.000012330 -0.000000716 0.000006456 -0.000000582 -0.000022693 0.000014563 0.000011982 -0.000004087 0.000007508 0.000001311 0.000000459 0.000003111 -0.000003492 0.000001429 0.000001885 -0.000005625 0.000006686 -0.000012975 0.000003470 0.000011332 -0.000031311 0.000056291 -0.000056218 -0.000014515 -0.000005556 0.000013246 -0.000000553 0.000004965 0.000003928 0.000007490 0.000011513 -0.000000994 0.000003220 -0.000004222 -0.000004165 -0.000012553 -0.000000198 -0.000007292 -0.000012755 -0.000001119 -0.000000156 -0.000005930 -0.000004162 -0.000005926 -0.000006225 0.000000624 -0.000010580 0.000008382 -0.000008219 0.000001311 0.000003716 0.000002066 0.000001942 -0.000008414 0.000010482 0.000003245 -0.000002045 -0.000005507 0.000004972 0.000012845 0.000008535 -0.000001526 0.000000593 -0.000003074 -0.000005133 -0.000002978 -0.000000992 0.000000314 0.000003248 0.000003607 0.000002684 -0.000008806 0.000000490 -0.000000641 0.000003778 0.000001593 0.000001169 -0.000005995 0.000001648 -0.000001084 0.000007531 -0.000000640 0.000002352 0.000000042 -0.000000819 0.000003387 0.000001718 0.000005615 -0.000001624 -0.000004330 376.24109999999973 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000293335 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H22N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.24109999999973 0 1 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25062.inp" -scrdir="/scratch/" chk=000293335-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293335 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000024 0.024525 0.008621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2598.4380827459 334 784 334 105 105 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 51 51 51 1.00e+00 60 F C19H22N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:14,15,26,27,24,25,11,22,23,20,21,12,13,18,19,16,17,28,29,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,27.1,29.1/rA:51OOO1O1NNN2N2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;;s5s11;s6s11;s5;s6;s9;s10;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s1s3s18;s2s4s19;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;s23;s24;s25;s26;s27;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808314 0.0643522 0.0596740 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= 23871 NPrTT= 122940 LenC2= 18140 LenP2D= 54127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.19D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1364.24478822694 -1364.01014944878 0.234638778154 -1364.58973565836 -0.579586209574 -1364.64074132717 -0.051005668808 -1364.77979695121 -0.139055624048 -1364.79707301953 -0.017276068320 -1364.80234360766 -0.005270588122 -1364.80301519168 -0.000671584025 -1364.80314794493 -0.000132753253 -1364.80315220668 -0.000004261744 -1364.80327894915 -0.000126742476 -1364.80328515797 -0.000006208818 -1364.80327436307 0.000010794903 -1364.80328764795 -0.000013284885 -1364.80328812782 -0.000000479865 -1364.80328813387 -0.000000006047 -1364.80328813412 -0.000000000255 -1364.80328813425 -0.000000000133 -1364.80328813434 -0.000000000082 -1364.80328813 19 1.358473814051e+03 -8.383637291765e+03 3.061922106834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 8.71D+02 1.23D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 3.68D+02 2.95D+00. 153 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.15D+00 6.93D-02. 153 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 7.18D-04 1.75D-03. 111 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 1.61D-07 2.96D-05. 14 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.52D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 3.00D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 740 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.356 -4.642 306.475 -43.996 19.202 217.904 665.875 -11.659 639.516 -117.436 50.780 437.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10067.400S 2018-04-24T00:56:48.000+02:00 -18.80007 -18.79774 -18.75487 -18.75239 -14.07773 -14.07290 -14.06754 -14.06462 -14.01822 -14.01368 -10.03112 -10.02864 -9.94741 -9.94460 -9.94121 -9.94006 -9.93744 -9.93504 -9.92637 -9.92395 -9.91370 -9.91262 -9.91247 -9.91081 -9.91033 -9.90824 -9.90730 -9.90654 -9.90602 -1.00518 -1.00270 -0.98563 -0.98254 -0.92279 -0.92040 -0.85885 -0.85422 -0.78292 -0.78028 -0.73498 -0.71028 -0.70340 -0.69886 -0.69701 -0.66949 -0.65157 -0.64892 -0.60369 -0.59760 -0.58881 -0.55222 -0.54955 -0.54683 -0.54367 -0.50488 -0.50235 -0.48259 -0.48007 -0.46093 -0.45784 -0.45123 -0.44528 -0.42978 -0.42067 -0.41878 -0.41613 -0.41352 -0.41102 -0.40113 -0.39976 -0.39642 -0.38734 -0.38498 -0.38025 -0.37840 -0.37665 -0.36997 -0.36437 -0.35869 -0.35128 -0.34621 -0.34488 -0.34025 -0.33846 -0.33754 -0.32549 -0.32163 -0.32063 -0.31562 -0.31199 -0.30882 -0.30549 -0.30399 -0.26485 -0.26244 -0.24741 -0.24416 -0.23421 -0.23244 -0.22232 -0.21987 -0.20546 -0.19945 -0.18454 -0.17979 -0.08862 -0.08397 -0.06487 -0.06152 -0.02461 -0.02201 0.00051 0.00232 0.04717 0.04929 0.06891 0.07442 0.07673 0.08452 0.09297 0.09957 0.10147 0.10461 0.10686 0.11143 0.11502 0.12250 0.12725 0.13379 0.13694 0.13905 0.13922 0.14017 0.14379 0.14835 0.14887 0.15261 0.16302 0.16443 0.16705 0.16991 0.17533 0.18008 0.18950 0.19330 0.20043 0.20453 0.21085 0.21393 0.21831 0.22144 0.22460 0.23185 0.23879 0.24095 0.24767 0.25077 0.25745 0.26124 0.26754 0.27203 0.27594 0.27791 0.27996 0.28107 0.28337 0.28744 0.28773 0.30543 0.30647 0.31203 0.32244 0.32418 0.33249 0.33797 0.34033 0.34694 0.34931 0.35309 0.35707 0.35807 0.36624 0.36962 0.37123 0.37555 0.37980 0.38162 0.38359 0.39242 0.40007 0.40590 0.41123 0.41452 0.41713 0.42072 0.42438 0.42950 0.43285 0.43404 0.43583 0.43645 0.44134 0.44577 0.45279 0.45981 0.46026 0.47337 0.47933 0.48192 0.48829 0.50640 0.51007 0.51829 0.52983 0.55703 0.56212 0.56357 0.57096 0.58017 0.59819 0.60733 0.61512 0.61749 0.62231 0.62432 0.62569 0.62958 0.63323 0.65133 0.65674 0.66047 0.66630 0.67032 0.68564 0.69147 0.70501 0.70931 0.72095 0.73799 0.75096 0.75584 0.77423 0.78669 0.79857 0.81198 0.81655 0.82043 0.82975 0.84147 0.85128 0.86424 0.87047 0.87835 0.89431 0.90521 0.90736 0.91934 0.92650 0.93013 0.93344 0.93769 0.95606 0.96916 0.97840 0.98932 0.99804 1.00121 1.00809 1.01825 1.03875 1.04096 1.05127 1.05823 1.08568 1.10276 1.10742 1.12081 1.12656 1.13192 1.13885 1.14180 1.15589 1.15870 1.16680 1.17974 1.20228 1.21473 1.22394 1.25319 1.27411 1.29360 1.29967 1.30313 1.36818 1.42987 1.43928 1.45046 1.47338 1.51153 1.51627 1.53689 1.59660 1.59963 1.73186 1.73444 22.26565 22.26812 22.46479 22.48777 22.48938 22.51949 22.53991 22.57415 22.57458 22.57555 22.57675 22.60553 22.65539 22.67110 22.67273 22.67913 22.68371 22.77217 22.77356 31.35811 31.37324 31.49096 31.50809 31.56229 31.56850 41.46145 41.46344 41.55834 41.56012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 H H H H H H H H H H H H H H H H H H H H H H -0.439279 -0.439204 -0.251164 -0.252454 -0.062716 -0.064548 -0.017560 0.000932 -0.169129 -0.178141 -0.366112 -0.345711 -0.372456 -0.602971 -0.594509 0.122116 0.119312 0.185913 0.179934 -0.363017 -0.357768 -0.316528 -0.315010 -0.207943 -0.207094 -0.245158 -0.243714 0.107334 0.109707 0.195849 0.257435 0.265469 0.228187 0.220254 0.267472 0.222035 0.239306 0.259461 0.261125 0.236544 0.223494 0.243745 0.251540 0.268155 0.269134 0.230019 0.232744 0.231986 0.232844 0.374737 0.375403 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 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 -0.064541 -0.063800 -0.251164 -0.252454 -0.062716 -0.064548 -0.017560 0.000932 -0.169129 -0.178141 0.087171 0.147945 0.115270 0.117831 0.126654 0.122116 0.119312 0.185913 0.179934 -0.119272 -0.106228 -0.048373 -0.045876 0.022076 0.025649 -0.013172 -0.010870 0.107334 0.109707 0.00000 -1.84831957e-01 -1.05068500e+00 9.19107261e-01 3.80356185e+02 -4.64179641e+00 3.06475389e+02 -4.39961367e+01 1.92023333e+01 2.17904035e+02 -3.6338 -0.0008 -0.0003 0.0007 0.9811 5.0207 9.1323 14.6904 16.0514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8502 14.6590 16.0261 26.6229 33.6995 48.6959 58.1940 63.2376 68.1106 70.7925 92.6420 94.1441 114.8610 118.9795 131.2690 133.5020 146.3847 176.1217 194.1146 219.5098 225.1979 229.0162 245.8287 283.7516 290.7285 301.3300 330.7107 338.1561 356.7426 384.0085 388.9246 402.9975 411.7277 442.9560 453.0181 457.0020 468.1715 477.5931 527.2641 550.7765 552.3820 565.4581 582.3703 585.8695 586.2188 598.9726 600.8088 639.1174 641.6161 687.3242 687.8001 725.2134 727.3089 739.2105 766.7852 768.3931 776.4922 777.9995 805.1327 816.7789 857.1726 874.8121 882.2441 888.3884 916.6698 965.6027 966.8288 985.2709 986.4940 990.6289 992.2212 1006.5772 1030.9653 1033.8234 1041.1512 1046.5829 1052.0099 1069.5136 1110.2272 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