Gaussian 09 GINC-KIMIK2063 CBGUSER 000151182 EM64L-G09RevD.01 30-Aug-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 248.19469999999984 0 1 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30119.inp" -scrdir="/scratch/" chk=000151182.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 18 20 4 5 6 14 15 40 7 21 22 9 10 23 11 12 24 8 25 26 13 15 27 28 29 30 31 32 33 34 35 36 37 38 14 16 17 39 18 41 19 42 19 43 44 45 46 1.3631 1.4259 1.4589 1.4637 1.4637 1.3767 1.3691 1.0107 1.5399 1.0959 1.0971 1.5261 1.5253 1.0948 1.5261 1.5254 1.0962 1.4767 1.1077 1.0849 1.4229 1.3759 1.0901 1.1073 1.0864 1.0926 1.0934 1.0987 1.0967 1.0952 1.0943 1.0944 1.0968 1.0964 1.3966 1.4089 1.3994 1.0786 1.3996 1.0831 1.3978 1.0849 1.3936 1.0876 1.095 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 18 4 4 5 14 14 15 2 2 2 7 7 21 2 2 2 9 9 10 2 2 2 11 11 12 4 4 4 8 8 25 7 7 13 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 8 8 14 3 3 13 3 3 8 13 13 18 14 14 19 1 1 16 17 17 18 1 1 1 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 6 6 15 40 40 7 21 22 21 22 22 9 10 23 10 23 23 11 12 24 12 24 24 8 25 26 25 26 26 13 15 15 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 16 16 13 17 17 8 39 39 18 41 41 19 42 42 16 19 19 18 43 43 44 45 46 45 46 46 117.001 110.5867 110.5781 110.3243 110.1788 124.8471 124.9729 111.9021 114.1937 110.3699 110.0083 105.3288 104.4145 110.2824 109.4428 111.3714 111.0585 104.9586 109.67 110.2866 109.4461 112.8307 111.0552 104.8846 108.2688 112.9651 101.4288 119.3573 101.677 119.2234 96.3614 126.5382 125.7437 107.7181 117.2935 102.8235 116.7488 96.7913 118.5374 97.8344 114.5377 114.6243 108.1583 109.1241 104.5848 104.8638 110.2255 112.0344 112.8891 106.7836 105.6172 108.9195 113.1982 110.1951 111.9661 105.3819 109.0525 106.642 107.0657 134.1639 118.7704 107.1105 130.2304 122.6591 107.9269 118.2697 133.7783 119.2008 116.8807 123.9185 117.5544 121.4633 120.9824 119.5224 119.693 120.7846 121.0308 119.0587 119.9106 107.1396 111.615 111.6163 106.8853 106.8747 112.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 20 20 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 15 15 40 40 14 14 40 40 2 2 2 21 21 21 22 22 22 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 4 4 25 25 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 3 3 13 13 13 13 41 41 14 14 42 42 1 1 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 16 19 44 45 46 7 21 22 7 21 22 9 10 23 9 10 23 11 12 24 11 12 24 13 17 13 17 8 39 8 39 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 15 13 15 13 15 14 16 14 16 3 39 3 39 3 17 3 17 18 41 18 41 19 42 19 42 1 19 1 19 18 43 18 43 17 43 17 43 -0.0299 179.999 -179.9722 63.3391 -63.2956 -60.0017 65.7952 -176.9512 177.4961 -56.7071 60.5466 60.0032 -62.4557 176.1147 -177.3464 60.1947 -61.2349 -59.9986 177.5417 56.9222 177.346 54.8863 -65.7332 0.0048 -179.9898 -179.6145 0.3909 -0.0165 -178.4425 179.6023 1.1762 -58.7616 -166.8165 89.0957 173.1794 65.1245 -38.9633 61.1854 -46.8696 -150.9573 -101.6352 153.6549 47.9146 19.869 -84.8409 169.4188 138.3075 33.5976 -72.1426 -64.5736 62.6849 179.2556 173.432 -59.3094 57.2613 57.8775 -174.8639 -58.2932 -169.4445 -50.6875 72.7177 -47.9355 70.8215 -165.7732 68.801 -172.4421 -49.0368 -75.9219 166.3597 47.8442 162.0783 44.36 -74.1555 47.4365 -70.2819 171.2026 179.9485 -0.0006 -72.153 107.8979 32.044 -147.9051 -179.975 0.0207 -0.0184 179.9773 179.9783 -1.9416 0.0213 178.1013 0.0084 -179.9965 -179.9881 0.007 179.9962 0.005 -0.0086 -179.9997 179.9888 -0.0036 -0.0051 -179.9974 -179.9621 0.0086 0.0283 179.9991 0.0049 179.9924 179.9973 -0.0152 179.9638 -0.0236 -0.0069 -179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 256 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13235 LenP2D= 41995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.60D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00291 0.00362 0.00392 0.00430 0.00666 0.00766 0.01349 0.01451 0.01717 0.01766 0.01877 0.02016 0.02041 0.02075 0.02091 0.02108 0.02134 0.02139 0.02150 0.02179 0.02253 0.02312 0.02543 0.03864 0.03902 0.04353 0.04673 0.04944 0.05219 0.05323 0.05356 0.05405 0.05471 0.05547 0.05645 0.05724 0.05794 0.05812 0.05835 0.06056 0.06217 0.06312 0.09849 0.09990 0.10088 0.10670 0.12991 0.13534 0.14988 0.15193 0.15526 0.15771 0.15902 0.15935 0.15972 0.15992 0.15996 0.15999 0.16002 0.16007 0.16009 0.16061 0.16075 0.16091 0.16133 0.16266 0.16378 0.16521 0.18055 0.18511 0.19378 0.20821 0.22395 0.22424 0.23298 0.23463 0.24387 0.24568 0.24712 0.25019 0.26771 0.28420 0.29014 0.29448 0.29995 0.30786 0.31061 0.32581 0.32904 0.33157 0.33712 0.33782 0.33931 0.34070 0.34090 0.34110 0.34174 0.34193 0.34210 0.34248 0.34281 0.34363 0.34520 0.34639 0.34920 0.35044 0.35099 0.35171 0.35403 0.35604 0.35624 0.35995 0.36605 0.36883 0.38079 0.39349 0.40338 0.41113 0.41607 0.43547 0.44337 0.45370 0.45852 0.46060 0.46294 0.47075 0.48918 0.50289 0.50964 0.52557 0.53816 RFO step: Lambda=-3.28397557D-08. 1 2 0.00113348 0.00000047 0.00000025 0.00000002 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 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 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.67016 2.75922 2.81488 2.83598 2.84521 2.64813 2.65161 1.92153 2.95633 2.10153 2.09074 2.91880 2.94691 2.08764 2.92313 2.92365 2.12058 2.84545 2.09975 2.08522 2.74683 2.63783 2.08949 2.08978 2.08707 2.08889 2.09035 2.09025 2.09065 2.08759 2.08321 2.08623 2.08807 2.09040 2.71678 2.69141 2.67056 2.05622 2.66382 2.06791 2.65407 2.07056 2.70109 2.06746 2.07943 2.09505 2.09494 2.04252 1.98393 1.98723 2.00159 1.90236 2.18946 2.19119 2.00092 1.92944 1.91499 1.87229 1.89429 1.84491 1.95135 1.99859 1.84942 1.92883 1.85027 1.87579 1.93979 1.95895 1.92260 1.88749 1.87578 1.87611 2.01173 1.87118 1.88714 1.90880 1.91794 1.86075 2.21079 2.21510 1.85683 1.95943 1.91496 1.92752 1.87425 1.89348 1.89228 1.94327 1.94715 1.92659 1.88402 1.88331 1.87688 1.91280 1.92134 1.97429 1.90080 1.87996 1.87280 1.97884 1.90331 1.92301 1.87318 1.89729 1.88547 1.87858 2.31895 2.08566 1.86955 2.28465 2.12897 1.91746 2.11637 2.24922 2.06298 2.09593 2.12426 2.05756 2.12650 2.09912 2.17276 1.98823 2.12219 2.10900 2.11606 2.05812 1.83886 1.94540 1.94555 1.91292 1.91301 1.90695 -0.00555 3.13521 -3.13786 1.07179 -1.06413 -1.77339 0.34529 2.37333 2.17412 -1.99038 0.03766 1.01464 -1.19620 3.02271 -2.93966 1.13269 -0.93160 -1.08700 3.07987 0.99006 2.86885 0.75253 -1.33729 0.00160 -3.13448 3.12404 -0.01205 -0.00261 -3.12829 -3.12502 0.03249 -1.21215 2.94159 0.94138 2.92136 0.79190 -1.20830 0.93549 -1.19396 3.08902 -1.18543 3.01513 0.93020 1.06277 -1.01985 -3.10478 3.09022 1.00759 -1.07734 -0.95349 1.15262 -3.04481 3.10729 -1.06979 1.01598 1.09579 -3.08128 -0.99552 3.08603 -1.10690 0.98801 -1.03948 1.05077 -3.13750 0.98113 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0.00017 0.00012 0.00006 -0.00012 -0.00009 -0.00009 -0.00013 -0.00009 -0.00009 -0.00009 -0.00006 -0.00005 -0.00022 -0.00027 -0.00020 -0.00033 -0.00038 -0.00031 -0.00037 -0.00042 -0.00035 -0.00040 -0.00043 -0.00044 -0.00042 -0.00045 -0.00046 -0.00040 -0.00043 -0.00044 0.00019 0.00026 0.00020 0.00027 0.00020 0.00027 0.00008 -0.00001 0.00003 -0.00006 -0.00007 0.00004 -0.00001 0.00010 -0.00003 -0.00008 0.00004 0.00000 0.00007 0.00005 -0.00003 -0.00005 -0.00002 -0.00007 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00007 -0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 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0.00041 0.00058 0.00043 0.00041 -0.00024 -0.00030 -0.00032 -0.00019 -0.00025 -0.00028 -0.00030 -0.00036 -0.00038 0.00002 0.00009 0.00006 -0.00004 0.00004 0.00000 0.00003 0.00010 0.00007 -0.00063 -0.00072 -0.00060 -0.00068 -0.00076 -0.00065 -0.00079 -0.00087 -0.00075 -0.00054 -0.00058 -0.00056 -0.00069 -0.00073 -0.00071 -0.00059 -0.00063 -0.00061 -0.00001 -0.00007 0.00003 -0.00003 0.00008 0.00002 0.00005 -0.00022 0.00010 -0.00017 -0.00006 0.00005 -0.00010 0.00001 -0.00006 -0.00029 0.00017 -0.00006 0.00028 0.00027 -0.00002 -0.00003 -0.00019 -0.00023 0.00009 0.00006 0.00000 0.00006 0.00001 0.00007 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 2.67018 2.75922 2.81486 2.83596 2.84513 2.64811 2.65164 1.92153 2.95635 2.10155 2.09072 2.91881 2.94693 2.08764 2.92311 2.92374 2.12058 2.84546 2.09973 2.08522 2.74679 2.63785 2.08949 2.08976 2.08706 2.08889 2.09035 2.09024 2.09065 2.08761 2.08321 2.08624 2.08807 2.09039 2.71680 2.69142 2.67057 2.05621 2.66381 2.06790 2.65406 2.07056 2.70110 2.06746 2.07942 2.09506 2.09494 2.04256 1.98394 1.98721 2.00152 1.90235 2.18947 2.19119 2.00099 1.92940 1.91494 1.87235 1.89426 1.84491 1.95141 1.99862 1.84945 1.92878 1.85027 1.87573 1.94000 1.95885 1.92264 1.88741 1.87575 1.87607 2.01172 1.87113 1.88715 1.90895 1.91780 1.86078 2.21098 2.21490 1.85683 1.95939 1.91498 1.92750 1.87431 1.89344 1.89230 1.94329 1.94718 1.92651 1.88405 1.88331 1.87688 1.91271 1.92148 1.97438 1.90071 1.87993 1.87277 1.97883 1.90331 1.92289 1.87322 1.89736 1.88551 1.87858 2.31892 2.08568 1.86955 2.28467 2.12894 1.91746 2.11633 2.24928 2.06297 2.09591 2.12429 2.05757 2.12650 2.09911 2.17280 1.98820 2.12218 2.10902 2.11607 2.05810 1.83888 1.94540 1.94556 1.91292 1.91300 1.90692 -0.00550 3.13520 -3.13788 1.07175 -1.06415 -1.77308 0.34569 2.37367 2.17454 -1.98987 0.03811 1.01477 -1.19607 3.02288 -2.93962 1.13273 -0.93151 -1.08668 3.08022 0.99049 2.86924 0.75295 -1.33677 0.00160 -3.13423 3.12407 -0.01176 -0.00254 -3.12833 -3.12498 0.03242 -1.21152 2.94206 0.94184 2.92194 0.79234 -1.20789 0.93607 -1.19353 3.08943 -1.18566 3.01484 0.92988 1.06258 -1.02010 -3.10506 3.08992 1.00724 -1.07772 -0.95347 1.15271 -3.04475 3.10725 -1.06975 1.01597 1.09582 -3.08118 -0.99546 3.08540 -1.10762 0.98741 -1.04016 1.05001 -3.13815 0.98035 3.07051 -1.11765 -1.20160 2.99576 0.92914 2.93537 0.84955 -1.21707 0.91507 -1.17075 3.04581 -1.44243 1.66164 0.66671 -2.51240 2.70370 -0.47540 3.10896 -0.03430 -0.00136 3.13856 -3.10785 0.01638 0.00238 3.12662 -0.00014 3.13632 -3.14032 -0.00387 -3.13708 -0.00204 0.00268 3.13772 3.13883 -0.00316 0.00373 -3.13826 3.13905 -0.00159 0.00412 -3.13652 -0.00253 3.14099 3.13944 -0.00022 -3.13918 0.00054 0.00155 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.005387 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.531798e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 18 20 4 5 6 14 15 40 7 21 22 9 10 23 11 12 24 8 25 26 13 15 27 28 29 30 31 32 33 34 35 36 37 38 14 16 17 39 18 41 19 42 19 43 44 45 46 1.413 1.4601 1.4896 1.5007 1.5056 1.4013 1.4032 1.0168 1.5644 1.1121 1.1064 1.5446 1.5594 1.1047 1.5469 1.5471 1.1222 1.5057 1.1111 1.1035 1.4536 1.3959 1.1057 1.1059 1.1044 1.1054 1.1062 1.1061 1.1063 1.1047 1.1024 1.104 1.105 1.1062 1.4377 1.4242 1.4132 1.0881 1.4096 1.0943 1.4045 1.0957 1.4294 1.0941 1.1004 1.1087 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 18 4 4 5 14 14 15 2 2 2 7 7 21 2 2 2 9 9 10 2 2 2 11 11 12 4 4 4 8 8 25 7 7 13 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 8 8 14 3 3 13 3 3 8 13 13 18 14 14 19 1 1 16 17 17 18 1 1 1 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 6 6 15 40 40 7 21 22 21 22 22 9 10 23 10 23 23 11 12 24 12 24 24 8 25 26 25 26 26 13 15 15 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 16 16 13 17 17 8 39 39 18 41 41 19 42 42 16 19 19 18 43 43 44 45 46 45 46 46 117.028 113.6707 113.8601 114.6825 108.997 125.4471 125.5459 114.6443 110.5491 109.7211 107.2742 108.5347 105.7058 111.8041 114.511 105.9639 110.514 106.0128 107.4749 111.1417 112.2396 110.1567 108.1455 107.4745 107.493 115.2634 107.2109 108.1251 109.3663 109.8897 106.6131 126.6687 126.9159 106.3886 112.2673 109.7189 110.4386 107.3865 108.4882 108.4198 111.341 111.5637 110.3853 107.9463 107.9058 107.5371 109.5953 110.0845 113.1182 108.9079 107.7136 107.3038 113.3793 109.0515 110.1803 107.3251 108.7068 108.0295 107.6344 132.8662 119.4993 107.1173 130.9006 121.9813 109.8624 121.2593 128.8709 118.1998 120.0882 121.7109 117.8898 121.8392 120.271 124.4902 113.9171 121.5927 120.8368 121.2416 117.9216 105.3588 111.4632 111.4721 109.6021 109.6075 109.2599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 20 20 18 18 18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 15 15 40 40 14 14 40 40 2 2 2 21 21 21 22 22 22 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 4 4 25 25 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 3 3 13 13 13 13 41 41 14 14 42 42 1 1 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 16 19 44 45 46 7 21 22 7 21 22 9 10 23 9 10 23 11 12 24 11 12 24 13 17 13 17 8 39 8 39 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 15 13 15 13 15 14 16 14 16 3 39 3 39 3 17 3 17 18 41 18 41 19 42 19 42 1 19 1 19 18 43 18 43 17 43 17 -0.318 179.6342 -179.786 61.4092 -60.9699 -101.6077 19.7836 135.9819 124.5681 -114.0407 2.1577 58.1347 -68.537 173.1883 -168.4301 64.8983 -53.3765 -62.2803 176.4636 56.726 164.3727 43.1166 -76.621 0.0918 -179.5924 178.994 -0.6902 -0.1495 -179.2379 -179.0503 1.8613 -69.4509 168.5405 53.9372 167.3813 45.3727 -69.2306 53.5997 -68.4089 176.9878 -67.92 172.7545 53.2967 60.8925 -58.433 -177.8909 177.0564 57.7309 -61.7269 -54.6312 66.04 -174.4547 178.0345 -61.2942 58.2111 62.7843 -176.5445 -57.0392 176.8166 -63.4209 56.6086 -59.5577 60.2048 -179.7657 56.2147 175.9772 -63.9933 -68.8156 171.6781 53.2679 168.2237 48.7174 -69.6928 52.4633 -67.0429 174.5469 -82.6446 95.2094 38.1981 -143.9479 154.9063 -27.2397 178.1277 -1.9525 -0.084 179.8358 -178.0635 0.9355 0.1424 179.1415 -0.0043 179.7143 -179.9368 -0.2182 -179.7576 -0.1326 0.1546 179.7796 179.8524 -0.1678 0.2082 -179.812 179.8543 -0.0944 0.2357 -179.713 -0.1422 179.9667 179.8777 -0.0134 -179.8637 0.031 0.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.710287 0.000000 5.482583 4.200078 0.000000 7.132464 1.458936 4.246148 0.000000 7.611467 1.463685 4.876397 2.402624 0.000000 9.150232 1.463730 5.268329 2.402537 2.402741 0.000000 5.607880 2.485108 3.651154 1.539877 2.907499 3.784500 0.000000 4.983093 2.974713 2.219720 2.515192 3.512938 4.311406 1.476672 0.000000 6.228881 2.453528 4.368068 2.870184 1.526053 3.756838 2.495615 2.880095 0.000000 8.396117 2.440345 6.240159 2.879164 1.525320 2.853016 3.550086 4.581177 2.515599 0.000000 9.563024 2.453642 5.215098 2.870109 3.756883 1.526070 4.267221 4.587914 4.904873 4.265562 0.000000 9.922375 2.440467 5.798081 3.745916 2.798523 1.525363 4.925011 5.223603 4.191168 3.381522 2.515599 0.000000 3.666979 4.320858 2.230990 3.887519 4.621203 5.694858 2.589839 1.422939 3.616627 5.694099 5.974165 6.494052 0.000000 4.126965 4.906395 1.376702 4.730824 5.333987 6.163490 3.703124 2.267552 4.455310 6.602519 6.270521 6.775926 1.396639 0.000000 5.909432 2.913134 1.369086 2.896925 3.755557 4.007015 2.539179 1.375907 3.489833 5.035229 4.020470 4.729420 2.260431 2.251677 0.000000 2.386815 5.366175 3.557486 4.784164 5.428436 6.789140 3.288393 2.608313 4.195128 6.296713 7.178898 7.626016 1.408906 2.414489 3.655055 0.000000 3.667918 6.274739 2.518339 6.108179 6.597732 7.537596 4.987888 3.611811 5.583304 7.868703 7.635067 8.070440 2.453193 1.399361 3.621630 2.830467 0.000000 1.363052 6.629189 4.121458 6.135217 6.661350 8.049414 4.666844 3.812381 5.359757 7.600574 8.391156 8.790650 2.422385 2.763933 4.612537 1.399595 2.429871 0.000000 2.383636 7.008828 3.722997 6.686872 7.160249 8.368755 5.355785 4.194011 5.948883 8.288678 8.584883 8.981701 2.800387 2.392046 4.597244 2.428443 1.397838 1.393552 0.000000 1.425861 7.686290 6.208111 6.974343 7.474736 9.115619 5.440211 5.194535 6.097412 8.015089 9.630736 9.981646 4.109401 4.945083 6.343372 2.700584 4.807629 2.378179 3.667313 0.000000 7.694058 2.154034 5.315712 1.095866 2.760999 2.691068 2.174148 3.448801 3.361865 2.614268 3.244104 4.098749 4.732995 5.708207 3.978516 5.434373 7.058604 6.824555 7.519069 7.346493 0.000000 7.434987 2.108632 4.113712 1.097079 3.361247 2.664009 2.113764 2.714857 3.846061 3.882263 2.493356 4.081784 4.076848 4.745148 2.796912 5.084866 6.120490 6.375057 6.806356 7.377388 1.732937 0.000000 8.208086 2.123412 5.190259 3.365547 1.094806 2.683001 3.881932 4.223765 2.095218 2.156249 4.078973 2.434429 5.237838 5.747813 4.219263 6.099534 6.942453 7.225776 7.589120 8.173548 3.777796 4.208517 0.000000 9.653826 2.142251 6.190175 2.673739 2.740900 1.096177 4.132012 4.956832 4.156041 2.560892 2.095212 2.139308 6.349433 6.980964 4.873353 7.316902 8.367435 8.641247 9.096441 9.466579 2.494955 3.018454 3.139818 0.000000 5.554169 3.343576 4.078127 2.067408 3.924295 4.457343 1.107691 2.017337 3.565290 4.351973 4.672510 5.751638 2.866361 4.015354 3.072700 3.360800 5.216639 4.708803 5.476426 5.300376 2.419483 2.219807 4.934920 4.691051 0.000000 5.306223 3.086970 4.407209 2.277351 3.011552 4.398366 1.084913 2.218535 2.273764 3.381785 5.113505 5.449356 2.917348 4.202191 3.439731 3.185063 5.349359 4.568629 5.472555 4.915240 2.535094 3.056301 4.007536 4.586743 1.634112 0.000000 5.854253 3.126870 4.956352 3.093367 2.245589 4.410721 2.434646 3.144985 1.090066 2.645058 5.532477 5.034351 3.718423 4.803840 4.086573 3.961961 5.862048 5.172573 5.993951 5.492033 3.329627 4.114095 2.986047 4.605677 3.325989 1.752429 0.000000 6.591990 3.301808 5.060393 3.926227 2.074835 4.433609 3.584428 3.843928 1.107263 2.880511 5.706592 4.539837 4.367497 5.087706 4.356416 4.808608 6.066210 5.817035 6.367967 6.465765 4.339368 4.911747 2.145363 4.803207 4.635663 3.233870 1.643087 0.000000 5.649295 2.720886 3.430549 3.152556 2.236407 4.102899 2.535202 2.313875 1.086411 3.500267 5.033353 4.476549 2.856134 3.492974 2.775824 3.597427 4.586938 4.647894 5.056808 5.753914 3.905917 3.927017 2.590300 4.721719 3.592139 2.564937 1.870841 1.653562 0.000000 9.438141 2.792379 6.894615 3.365696 2.214619 2.609659 4.358181 5.370784 3.495158 1.092583 4.013299 2.983011 6.583646 7.410716 5.642723 7.283256 8.718312 8.599272 9.231377 9.073880 2.984784 4.201936 2.544032 2.026707 5.085645 4.336658 3.730704 3.802690 4.401336 0.000000 8.066016 2.779456 6.367038 2.626933 2.216259 3.307104 3.174853 4.451994 2.822786 1.093358 4.501980 4.185062 5.538569 6.603778 5.123796 6.003332 7.869402 7.357397 8.176107 7.552281 2.046537 3.618335 3.100237 2.875846 3.764852 2.876013 2.580116 3.391924 3.800378 1.780982 0.000000 8.535994 3.379700 6.868938 3.857695 2.139712 3.845710 4.254352 5.227233 2.710603 1.098724 5.309618 4.095111 6.170934 7.104372 5.768898 6.615521 8.279573 7.850069 8.590604 8.086487 3.602942 4.905925 2.454019 3.567927 5.088727 3.857463 2.690367 2.669833 3.766343 1.733639 1.737511 0.000000 10.651435 3.397535 6.152658 3.912516 4.552467 2.165399 5.348125 5.671466 5.825629 4.919680 1.096732 2.672250 7.047290 7.276227 5.028806 8.268541 8.619413 9.467907 9.618490 10.725254 4.145771 3.542578 4.713056 2.484960 5.737696 6.160341 6.481203 6.538120 5.993589 4.448719 5.233858 5.921134 0.000000 9.190395 2.669254 4.434331 3.145893 4.039640 2.186904 4.285191 4.241985 4.974805 4.869469 1.095241 2.877969 5.534844 5.609657 3.394266 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2.829800 1.106165 4.978787 4.354003 6.425663 7.565337 6.253174 6.689554 8.750158 7.988000 8.921940 8.139001 2.183060 3.459449 3.100386 3.314393 4.505720 4.243013 2.663709 3.155491 3.850824 1.788579 0.000000 10.202155 3.514138 8.185608 4.167291 2.203865 4.110139 5.324934 6.476953 2.787052 1.106114 5.628833 4.181746 7.594560 8.557810 6.941660 8.086998 9.813789 9.390119 10.174813 9.785263 3.667925 4.820472 2.485735 3.990835 5.846544 5.099282 3.162114 2.552020 3.795532 1.788078 1.784504 0.000000 6.552794 3.469458 4.792598 4.017797 4.692000 2.182790 4.861079 4.471522 5.946556 5.270767 1.106323 2.730128 4.556273 4.762884 4.620009 5.048179 5.416784 5.643518 5.812802 6.905123 4.905784 3.496950 4.715727 2.464875 5.627878 5.538886 6.328321 6.805329 5.961670 4.756743 5.655859 6.230665 0.000000 6.548449 2.800336 3.309873 3.455348 4.097062 2.187867 3.839155 3.220026 5.021918 5.156760 1.104705 2.742382 3.638599 3.689460 3.001327 4.585524 4.655818 5.365185 5.398541 7.025482 4.512434 3.336829 4.084273 3.091884 4.787025 4.322977 5.466457 5.943253 4.745590 4.995637 5.584222 6.065308 1.798999 0.000000 5.182408 2.792295 3.749775 2.725204 4.263668 2.224197 3.313482 2.907105 5.225213 4.962567 1.102385 3.497067 2.920900 3.483654 3.438273 3.370405 4.313864 4.190190 4.601849 5.458009 3.707994 2.082152 4.649114 2.566863 3.959328 4.167266 5.345961 6.237197 5.204620 4.749985 5.064115 6.024123 1.783633 1.777659 0.000000 9.483191 2.911471 6.796038 4.268702 2.727195 2.228882 5.475732 5.886663 4.153807 2.990474 3.491383 1.103985 6.769312 7.275817 5.933745 7.477172 8.362470 8.519402 8.920015 9.489024 4.625967 4.526414 2.112630 2.498971 6.375011 5.558206 4.941116 4.475328 4.497540 2.458187 3.960797 3.435828 3.698931 3.809713 4.392305 0.000000 8.798965 3.471626 6.209501 4.676759 3.980002 2.174986 5.764905 5.756383 5.396042 4.431559 2.633556 1.104957 6.334451 6.592904 5.688972 7.024527 7.475505 7.838463 8.044696 9.008363 5.327844 4.605421 3.514377 2.530782 6.688366 6.079108 6.099202 5.936776 5.524152 3.788200 5.216238 5.086436 2.389674 2.933656 3.679962 1.779393 0.000000 8.949139 2.744509 5.400035 4.169683 3.065182 2.190449 4.956698 4.973818 4.184950 4.054433 2.826617 1.106193 5.874751 6.096165 4.660137 6.837045 7.196959 7.813095 7.974438 9.203557 4.869127 4.490016 2.380632 3.093687 6.005378 4.988371 5.043088 4.709564 4.072775 3.850406 4.922993 4.605446 3.201392 2.611650 3.836620 1.796051 1.789193 0.000000 7.102682 3.628622 2.176559 3.852845 4.477133 4.365313 3.004449 2.244731 4.327348 5.957511 4.026830 4.926507 3.349506 3.310752 1.088104 4.737117 4.657526 5.731698 5.703666 7.600319 4.747086 4.398672 4.613915 5.366266 3.931209 2.790232 4.622889 5.235194 3.470703 6.392209 6.226727 6.652449 4.995494 3.245562 4.064151 5.677914 5.613224 4.301829 0.000000 6.329480 5.483398 1.016829 5.532724 6.656333 5.682436 4.683742 3.267102 6.781886 8.030357 4.647171 6.258488 3.267759 2.156485 2.159114 4.557251 2.926198 4.936116 4.285431 7.274339 6.569509 5.616829 6.750278 6.601547 5.364138 4.911909 7.008248 7.736944 6.004894 8.237757 8.261517 8.857525 5.271626 3.754482 4.498701 7.243664 6.559182 5.694668 2.561164 0.000000 2.794743 4.854762 4.472072 3.581512 6.079783 5.236156 3.128420 2.964051 6.335786 6.587742 4.659743 6.739442 2.188285 3.466729 4.241167 1.094289 3.982030 2.192294 3.476853 2.581493 4.021240 2.995638 6.920319 5.289209 2.625561 4.155421 5.813243 7.400298 6.337775 6.765471 6.086137 7.617514 5.329917 5.014296 3.603356 7.413403 7.158567 7.013269 5.200306 5.452236 0.000000 4.556234 7.102519 2.911573 6.746871 8.513048 7.011890 5.992783 4.529615 8.838336 9.624056 5.631903 7.876231 3.492972 2.198043 4.229107 3.983394 1.095692 3.457998 2.173600 5.866634 7.742442 6.378637 8.796253 7.620501 6.289227 6.626622 8.844026 9.898249 8.269994 9.662385 9.650139 10.609952 5.936300 5.135905 5.077344 8.931365 7.928126 7.630692 5.087988 2.892920 5.077671 0.000000 2.535416 7.855243 4.715530 7.124678 9.319577 7.709907 6.521746 5.350651 9.730342 10.128807 6.375710 8.860327 3.924743 3.421157 5.687936 3.446850 2.182513 2.168995 1.094054 3.992966 7.940285 6.471738 9.821166 7.992080 6.453639 7.399581 9.508658 10.834863 9.393453 10.093495 9.920488 11.196426 6.571360 6.304763 5.508091 9.847271 8.868483 8.907207 6.731406 5.097514 4.353581 2.524250 0.000000 2.047898 8.248131 7.432977 7.009738 9.471097 8.275035 6.789390 6.527001 9.867953 9.668935 7.510739 9.755404 5.368510 6.096010 7.642355 3.953263 5.728631 3.333296 4.430194 1.100385 7.261213 6.175283 10.318663 8.025393 6.150281 7.801602 9.267651 10.892265 9.976396 9.636952 9.033759 10.711015 7.769380 8.016665 6.423392 10.430674 9.906438 10.203461 8.686555 8.249793 3.674645 6.603772 4.458529 0.000000 2.132058 6.535004 6.402397 5.332197 7.747465 6.527494 5.334790 5.213903 8.252092 7.907703 5.874663 8.020576 4.227557 5.181786 6.410672 2.862604 5.152408 2.774037 4.097975 1.108655 5.597139 4.434822 8.586689 6.236092 4.805456 6.396459 7.711934 9.269069 8.427322 7.841696 7.312743 8.963151 6.172889 6.480815 4.800632 8.656010 8.203768 8.520983 7.404199 7.298566 2.371671 6.150076 4.499698 1.805136 0.000000 2.132121 7.152412 6.394718 5.803763 8.297988 7.470814 5.343669 5.207985 8.481517 8.608764 6.851680 8.993057 4.222637 5.175476 6.402606 2.860725 5.145062 2.770997 4.092412 1.108593 6.007447 5.163683 9.200036 7.353269 4.578343 6.274515 7.808610 9.498444 8.542539 8.758205 7.941101 9.610845 7.353114 7.261303 5.756572 9.635087 9.328677 9.339363 7.398619 7.286700 2.370478 6.141549 4.494165 1.805145 1.808012 0.000000 0.5524920 0.1765255 0.1636118 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= 244 245 245 245 245 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13224 LenP2D= 41740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.449530226863 -846.573401537472 -0.123871310610 -846.850328209345 -0.276926671872 -846.859832135871 -0.009503926527 -846.888316701475 -0.028484565604 -846.890145007259 -0.001828305784 -846.890246062592 -0.000101055333 -846.890259249498 -0.000013186906 -846.890190246495 0.000069003003 -846.890196523998 -0.000006277503 -846.890193021194 0.000003502805 -846.890198076620 -0.000005055427 -846.890198178584 -0.000000101964 -846.890198179589 -0.000000001005 -846.890198179776 -0.000000000186 -846.890198179860 -0.000000000085 -846.890198179822 0.000000000038 -846.890198180 17 8.442652375940e+02 -5.226212205209e+03 1.907400634496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. -1.10696491e+00 8.40151037e-02 1.33496192e-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 8 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 1 1 1 1 1 1 1 1 1 1 0.038321153 0.002302477 -0.007139183 -0.009498822 -0.007195569 0.004845010 0.008073869 -0.031980511 -0.010704244 0.021019267 -0.000664181 -0.001032710 0.015354888 0.008547479 0.011445418 -0.004812518 -0.021955789 -0.001696668 0.007095796 -0.008435478 0.065709190 -0.010540003 0.019887247 -0.003299229 -0.007607544 0.032300882 -0.068473893 -0.003518959 0.026907891 -0.021029503 -0.007907496 -0.008999350 0.004170201 -0.013865520 -0.006004560 -0.002953077 0.006701544 0.015618453 0.004309208 0.013553359 -0.022299420 -0.010182606 -0.010086251 -0.010750741 0.004204835 -0.016086087 -0.000011239 0.002792876 0.001276865 0.000423280 -0.000388053 -0.030708075 0.012389130 0.010365351 0.013846858 -0.021808436 -0.010056867 0.011819050 0.014783867 0.002365719 -0.006555209 0.011599248 0.003675393 -0.001190045 -0.006399162 -0.001330169 -0.005787537 -0.006703180 0.000576972 -0.006365474 0.012902376 0.004543705 0.000566215 -0.000459939 0.014222662 -0.002461727 0.000961660 -0.013833154 0.004341941 -0.005347342 0.011028252 -0.003991389 0.003867611 -0.012114454 0.005135815 -0.006168890 0.016406853 -0.006115117 -0.003729106 0.002701080 0.002665237 -0.001729198 0.006556015 0.000597778 0.006202180 -0.004922319 -0.006361731 -0.001484311 -0.000782864 0.005350300 -0.004105203 -0.002119229 0.003274416 0.001408115 0.005221289 0.000918815 0.004972081 -0.003952748 -0.005687624 -0.003012242 0.002497881 0.005676510 -0.002085071 -0.002059061 -0.006776861 0.006337045 0.000042618 -0.000279998 -0.005373026 -0.001496050 0.002711147 0.006887848 0.001794859 0.002782330 -0.006132541 -0.002619411 0.005481705 0.001483099 -0.000576373 0.006647919 -0.000301631 -0.001461860 -0.007752339 0.000426713 0.006197609 -0.009256452 0.002927437 -0.001449272 0.068473893 0.012938321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.964505343938 -846.964516253336 -0.000010909398 -846.964515916493 0.000000336844 -846.964516367958 -0.000000451465 -846.964516372324 -0.000000004366 -846.964516373529 -0.000000001206 -846.964516373751 -0.000000000222 -846.964516373730 0.000000000022 -846.964516374 8 8.425495860313e+02 -5.151836840457e+03 1.871303224960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776600 -14.031916 -13.972625 -9.946594 -9.940092 -9.924242 -9.918864 -9.918689 -9.917311 -9.908038 -9.900375 -9.893621 -9.891517 -9.890167 -9.886184 -9.885294 -9.877321 -9.876810 -9.876681 -9.864797 -0.951055 -0.884679 -0.820331 -0.754261 -0.717474 -0.701231 -0.681035 -0.667716 -0.652710 -0.631324 -0.619449 -0.610223 -0.603646 -0.561040 -0.546459 -0.526191 -0.522229 -0.494173 -0.481769 -0.469265 -0.448598 -0.436806 -0.428425 -0.403451 -0.401454 -0.400260 -0.397552 -0.390366 -0.382154 -0.372296 -0.368037 -0.354840 -0.352363 -0.350313 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15.956366 15.956901 15.955820 2.533795 1.821398 1.666527 1.598853 1.539827 1.377617 1.478647 1.723979 1.591404 1.532266 1.676000 1.345136 1.345118 1.441580 1.576483 1.590254 1.438070 1.370743 1.341842 1.416285 1.622772 1.021156 1.402360 1.233779 1.259571 1.140718 0.983224 1.120646 1.136724 1.236372 1.073523 1.303667 1.110154 1.282384 1.165124 1.386300 1.202284 1.111423 1.061525 1.263105 1.243560 1.254519 1.260253 1.307459 1.237040 1.427351 1.237864 1.370548 1.726121 1.614642 1.593448 1.232499 1.432543 1.618239 1.726865 1.453494 1.733198 1.535066 1.623261 1.458301 1.129704 1.127477 1.079040 1.111281 1.144625 1.354310 1.105743 1.169318 1.371169 1.140954 1.222702 1.345553 1.600135 1.237127 1.282242 1.088725 1.206064 1.098101 1.260970 1.074229 1.273674 1.214629 1.259840 1.270765 1.333341 1.182713 1.157817 1.580675 1.201824 1.161311 1.526747 1.176438 1.555941 1.335098 1.321670 1.431983 1.511536 1.354420 1.311496 1.403262 1.331557 1.430115 1.409645 1.578730 1.531774 1.753826 1.780984 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57.408459 57.406747 57.405911 57.397586 57.391219 57.375554 57.400662 57.388910 57.392279 57.398422 57.390679 57.383968 80.072306 80.070842 105.841153 8.425495860313D+02 PT23114.700S 2017-08-30T16:14:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H H H H H H H -0.239016 -0.074101 -0.385044 -0.431041 0.017364 0.053078 -0.623935 0.393595 -0.853278 -0.782190 -0.776478 -0.777923 0.114042 0.192963 -0.381577 -0.633522 -0.333078 0.330811 -0.359326 -0.561683 0.201641 0.229492 0.242356 0.182755 0.230538 0.254506 0.214917 0.235102 0.301431 0.232949 0.237596 0.222976 0.216457 0.215771 0.229836 0.226012 0.215829 0.230823 0.278576 0.294216 0.252945 0.231118 0.245839 0.246444 0.220574 0.219641 0.00000 -9.92424 -9.91886 -9.91869 -9.91731 -9.90804 -9.90037 -9.89362 -9.89152 -9.89017 -9.88618 -9.88529 -9.87732 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0.73695 0.57458 0.86346 0.92537 0.86215 0.20515 0.20824 0.22147 1.17433 0.81415 0.74580 0.52636 0.85522 0.92551 0.84980 0.11913 0.16302 0.14503 1.17446 0.81399 0.77144 0.32491 0.83455 0.89946 0.79427 0.08541 -0.11905 0.10760 1.17434 0.81414 0.74729 0.55487 0.87624 0.88786 0.86087 0.18787 0.07685 0.16967 1.17435 0.81432 0.74767 0.68356 0.96451 0.71423 0.95664 0.20778 0.06837 0.20531 0.51738 0.28760 0.51725 0.26638 0.52252 0.24653 0.51544 0.30880 0.51210 0.29868 0.51557 0.25823 0.51289 0.27432 0.51036 0.28287 0.51054 0.26679 0.51261 0.26251 0.51114 0.28052 0.50971 0.27815 0.51087 0.29604 0.50911 0.27109 0.51355 0.24948 0.51430 0.26512 0.51070 0.27514 0.50833 0.27058 0.51480 0.21706 0.49521 0.20872 0.51540 0.23888 0.51514 0.25865 0.51191 0.24274 0.51353 0.24588 0.51211 0.27251 0.51197 0.27106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H H H H H H H -0.272649 -0.111250 -0.408306 -0.375765 -0.053300 -0.009434 -0.559411 0.429120 -0.718579 -0.704802 -0.685273 -0.743790 0.126692 0.222035 -0.438778 -0.585613 -0.318353 0.312965 -0.350002 -0.536740 0.195023 0.216369 0.230951 0.175761 0.189219 0.226190 0.212787 0.206773 0.222668 0.224872 0.208346 0.212147 0.193088 0.219798 0.236975 0.220578 0.214160 0.221087 0.268136 0.296076 0.245716 0.226218 0.245354 0.240583 0.215387 0.216972 0.00000 -7.82295345e-01 1.09643641e-01 -3.22498700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9884 0.2787 -0.8197 2.1687 -126.9618 -106.2295 -121.2622 2.0608 1.0656 9.2815 -8.8106 11.9217 -3.1111 2.0608 1.0656 9.2815 15.3666 -48.3027 -4.4221 56.9448 15.1764 -2.5225 12.9203 -1.6531 -13.5811 21.5676 -6423.3706 -1719.2858 -1580.0731 653.6516 -635.6998 573.6986 136.2284 -648.4795 121.6593 -1262.6330 -1315.0103 -518.5424 45.3746 -181.0009 261.9880 0 -846.9645164 8.636E-9 1.009E-5 -6.5504928,8.8634889,-2.3129961,1.532161,0.7922811,6.9006023 C01 [X(C17H26N2O1)] -0.7822953 0.1096436 -0.3224987 @ -0.000004779 0.000001359 0.000011515 -0.000023686 0.000000790 -0.000000086 0.000017360 -0.000000541 0.000010667 0.000006034 -0.000010367 -0.000001630 0.000016137 -0.000004977 -0.000009296 0.000048480 0.000030274 -0.000006100 0.000022608 0.000020591 0.000002525 0.000029548 0.000004712 0.000007514 -0.000019332 -0.000000465 -0.000017052 -0.000002484 0.000002149 0.000001620 -0.000019956 0.000015538 0.000004763 -0.000025160 -0.000021290 -0.000010513 -0.000021568 -0.000013780 0.000006967 -0.000020404 -0.000013135 -0.000001379 -0.000009918 0.000002257 -0.000004655 0.000006500 0.000006892 0.000005047 0.000007740 0.000005935 0.000005892 -0.000004837 0.000004203 0.000001818 -0.000003864 -0.000006628 0.000002214 0.000000863 0.000000920 0.000009692 -0.000015972 -0.000000975 -0.000000735 -0.000000985 -0.000002652 -0.000006906 -0.000002317 0.000000976 -0.000000827 -0.000009730 -0.000002280 -0.000008121 -0.000010614 -0.000003463 -0.000000176 0.000001879 -0.000011172 -0.000003501 0.000010066 -0.000005700 -0.000005206 0.000011128 -0.000007307 -0.000002833 0.000009220 0.000008558 0.000001058 -0.000002004 0.000001225 -0.000006477 0.000003267 0.000006295 -0.000007233 0.000005079 -0.000006037 -0.000012509 -0.000007978 0.000002744 -0.000000006 0.000001285 -0.000011441 0.000008303 0.000000736 -0.000006824 -0.000002394 0.000001286 0.000004609 -0.000005286 0.000000741 -0.000001250 -0.000003654 0.000009304 0.000005910 -0.000007120 0.000012075 -0.000001029 0.000004416 0.000004463 -0.000001651 0.000001177 -0.000003709 -0.000003599 0.000001883 -0.000001154 -0.000000114 0.000010046 -0.000002392 0.000003282 0.000009893 -0.000005736 0.000003816 0.000005891 -0.000004131 0.000002143 0.000003981 -0.000003089 0.000001502 0.000006817 248.19469999999984 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000151182 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8069.inp" -scrdir="/scratch/" chk=000151182-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000070 0.092452 0.025440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.0195205665 252 584 252 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.267482 0.000000 5.589339 4.763424 0.000000 6.188925 1.489569 4.637044 0.000000 8.631533 1.500734 6.003532 2.503196 0.000000 7.262687 1.505619 5.052223 2.509999 2.531049 0.000000 5.768655 2.570922 3.752140 1.564423 3.497054 3.702335 0.000000 5.115393 3.223603 2.290921 2.593332 4.435936 3.952093 1.505750 0.000000 9.029520 2.521868 6.140090 2.999018 1.544559 3.883202 3.381592 4.486255 0.000000 9.127720 2.574077 7.311347 3.161786 1.559437 3.153796 4.451476 5.562198 2.550620 0.000000 6.253522 2.517866 4.056493 3.035917 3.868785 1.546854 3.793176 3.462197 4.992695 4.640003 0.000000 8.665732 2.534511 5.835575 3.880307 2.906220 1.547128 4.961496 5.129086 4.297490 3.524619 2.505391 0.000000 3.763753 4.274695 2.283973 3.491291 5.630906 4.646443 2.644664 1.453561 5.846033 6.598028 3.765564 5.914188 0.000000 4.205289 5.093037 1.401330 4.633705 6.469528 5.271073 3.797141 2.333633 6.711573 7.586613 4.125350 6.304897 1.437662 0.000000 6.021206 3.651312 1.403172 3.550359 4.765003 4.266631 2.596279 1.395877 4.766024 6.118572 3.663475 5.097602 2.281726 2.283147 0.000000 2.497871 4.998572 3.627710 3.937568 6.343604 5.264676 3.325926 2.637797 6.630557 7.044486 4.413895 6.678772 1.424235 2.472209 3.689234 0.000000 3.694302 6.340014 2.560107 5.834236 7.767667 6.326691 5.084870 3.684469 8.089682 8.805000 5.013195 7.347018 2.493222 1.413201 3.671886 2.887758 0.000000 1.412988 6.240786 4.177195 5.272490 7.643196 6.297941 4.714362 3.847969 8.003356 8.324999 5.225345 7.649451 2.431650 2.798293 4.645169 1.409631 2.464478 0.000000 2.382686 6.820555 3.770775 6.083845 8.271350 6.767279 5.439711 4.257028 8.645296 9.119465 5.489504 7.949604 2.831707 2.413824 4.643098 2.478144 1.404471 1.429355 0.000000 1.460114 7.217094 6.420307 5.976435 8.455653 7.309195 5.704619 5.429741 8.826213 8.737886 6.556574 8.800337 4.300504 5.118778 6.564491 2.878084 4.910499 2.450213 3.721831 0.000000 6.723767 2.149057 5.660365 1.112079 2.538193 3.216122 2.171950 3.498855 2.835879 2.739411 4.006187 4.483454 4.368497 5.613262 4.518409 4.608393 6.787477 5.961094 6.918630 6.282225 0.000000 5.409107 2.134267 4.690317 1.106373 3.333313 2.495003 2.184461 2.794010 4.061841 3.737542 2.669225 4.028686 3.229029 4.404474 3.871557 3.381485 5.425171 4.605133 5.490905 5.176963 1.768304 0.000000 9.357778 2.093943 6.235845 3.411650 1.104735 2.680859 4.311394 5.013682 2.132485 2.164931 4.010896 2.429446 6.219834 6.866557 5.065943 7.061555 8.156161 8.301602 8.787172 9.296290 3.610864 4.154705 0.000000 7.258813 2.165764 5.905380 2.759539 2.941044 1.122161 4.188917 4.613242 4.372269 2.988838 2.166673 2.167158 5.142671 5.914984 5.159020 5.483483 6.865772 6.476048 7.100951 7.133900 3.192354 2.471534 3.250701 0.000000 5.359457 3.478230 4.390758 2.170423 4.287180 4.558699 1.111140 2.147449 4.051425 4.988750 4.622082 5.914800 2.838522 4.160789 3.405063 3.095381 5.301092 4.484838 5.414895 5.098562 2.369444 2.539103 5.213878 4.850085 0.000000 6.775131 2.766969 4.099331 2.176943 3.287009 4.129988 1.103452 2.148353 2.726851 4.398628 4.437278 5.156163 3.490746 4.448407 2.767507 4.319626 5.807441 5.684207 6.310044 6.721270 2.538887 3.082546 4.034605 4.731388 1.775763 0.000000 8.582565 2.876092 6.262805 2.775209 2.214169 4.322502 3.003252 4.338944 1.105708 2.833103 5.335168 5.034366 5.628135 6.659791 4.884262 6.245867 8.010387 7.650667 8.428406 8.250191 2.320095 3.835243 3.080583 4.658851 3.397532 2.372835 0.000000 10.113957 3.468320 7.152925 4.041519 2.182025 4.685831 4.466120 5.576000 1.105866 2.774373 5.916249 4.841428 6.948012 7.788227 5.778619 7.727552 9.173540 9.104663 9.749475 9.865018 3.738956 5.073291 2.443381 5.104342 5.069581 3.749602 1.782216 0.000000 8.946203 2.734453 5.454531 3.266799 2.190161 4.095732 3.229715 4.067702 1.104428 3.515583 4.954809 4.443352 5.503288 6.196942 4.076303 6.472514 7.604081 7.809893 8.302809 8.900799 3.407569 4.341085 2.480448 4.810726 4.030385 2.387649 1.793556 1.792913 0.000000 9.117442 2.824135 7.539578 3.523841 2.215486 2.834115 4.982580 5.927017 3.520622 1.105393 4.335556 3.074304 6.810370 7.741159 6.474780 7.185844 8.866981 8.369341 9.134947 8.750911 3.270870 3.812804 2.537318 2.393931 5.548323 5.113628 3.858542 3.785550 4.373934 0.000000 8.677374 2.912523 7.450595 2.944719 2.218882 3.638156 4.205041 5.476622 2.829801 1.106165 4.978787 4.354003 6.425663 7.565337 6.253174 6.689554 8.750159 7.987999 8.921939 8.139000 2.183060 3.459449 3.100387 3.314393 4.505720 4.243013 2.663710 3.155492 3.850824 1.788579 0.000000 10.202155 3.514137 8.185608 4.167290 2.203864 4.110139 5.324933 6.476953 2.787051 1.106115 5.628833 4.181746 7.594560 8.557810 6.941659 8.086998 9.813789 9.390118 10.174812 9.785263 3.667925 4.820472 2.485735 3.990836 5.846543 5.099282 3.162113 2.552020 3.795531 1.788078 1.784504 0.000000 6.552794 3.469457 4.792598 4.017798 4.692001 2.182789 4.861079 4.471522 5.946556 5.270766 1.106323 2.730127 4.556273 4.762884 4.620009 5.048179 5.416784 5.643518 5.812802 6.905123 4.905783 3.496950 4.715726 2.464874 5.627878 5.538886 6.328320 6.805328 5.961670 4.756742 5.655858 6.230664 0.000000 6.548448 2.800335 3.309872 3.455348 4.097062 2.187867 3.839155 3.220024 5.021917 5.156759 1.104704 2.742382 3.638599 3.689459 3.001326 4.585524 4.655818 5.365185 5.398541 7.025481 4.512433 3.336829 4.084272 3.091884 4.787025 4.322976 5.466456 5.943252 4.745589 4.995637 5.584222 6.065307 1.799000 0.000000 5.182408 2.792294 3.749775 2.725205 4.263668 2.224197 3.313483 2.907105 5.225213 4.962566 1.102384 3.497066 2.920901 3.483654 3.438273 3.370406 4.313865 4.190190 4.601849 5.458010 3.707993 2.082152 4.649113 2.566863 3.959328 4.167266 5.345961 6.237196 5.204619 4.749985 5.064114 6.024123 1.783633 1.777658 0.000000 9.483190 2.911471 6.796038 4.268701 2.727195 2.228881 5.475732 5.886662 4.153807 2.990473 3.491383 1.103985 6.769312 7.275817 5.933745 7.477172 8.362470 8.519402 8.920015 9.489024 4.625967 4.526414 2.112629 2.498971 6.375010 5.558206 4.941116 4.475328 4.497539 2.458186 3.960796 3.435828 3.698931 3.809713 4.392304 0.000000 8.798965 3.471627 6.209501 4.676759 3.980003 2.174985 5.764906 5.756382 5.396042 4.431559 2.633557 1.104957 6.334452 6.592903 5.688972 7.024527 7.475505 7.838463 8.044696 9.008363 5.327844 4.605422 3.514377 2.530782 6.688366 6.079108 6.099202 5.936776 5.524152 3.788200 5.216237 5.086436 2.389673 2.933657 3.679962 1.779394 0.000000 8.949139 2.744509 5.400035 4.169683 3.065183 2.190448 4.956699 4.973817 4.184950 4.054432 2.826617 1.106192 5.874752 6.096165 4.660138 6.837045 7.196960 7.813096 7.974438 9.203557 4.869127 4.490017 2.380631 3.093687 6.005378 4.988371 5.043087 4.709564 4.072775 3.850405 4.922993 4.605445 3.201393 2.611650 3.836620 1.796050 1.789192 0.000000 7.102682 3.628622 2.176559 3.852845 4.477133 4.365313 3.004449 2.244731 4.327348 5.957510 4.026830 4.926507 3.349506 3.310751 1.088104 4.737116 4.657525 5.731698 5.703666 7.600319 4.747086 4.398672 4.613915 5.366266 3.931209 2.790232 4.622888 5.235193 3.470703 6.392210 6.226727 6.652449 4.995495 3.245561 4.064151 5.677914 5.613224 4.301830 0.000000 6.329481 5.483398 1.016829 5.532725 6.656333 5.682436 4.683743 3.267102 6.781886 8.030356 4.647171 6.258488 3.267760 2.156485 2.159114 4.557251 2.926198 4.936116 4.285431 7.274339 6.569510 5.616830 6.750278 6.601548 5.364138 4.911909 7.008248 7.736944 6.004894 8.237757 8.261517 8.857525 5.271626 3.754482 4.498701 7.243664 6.559182 5.694669 2.561164 0.000000 2.794743 4.854762 4.472072 3.581512 6.079783 5.236156 3.128420 2.964051 6.335786 6.587741 4.659743 6.739442 2.188285 3.466730 4.241166 1.094289 3.982031 2.192294 3.476854 2.581493 4.021239 2.995637 6.920319 5.289208 2.625561 4.155421 5.813243 7.400298 6.337775 6.765471 6.086137 7.617514 5.329917 5.014296 3.603357 7.413403 7.158567 7.013269 5.200306 5.452237 0.000000 4.556234 7.102518 2.911573 6.746872 8.513048 7.011891 5.992783 4.529615 8.838336 9.624055 5.631903 7.876231 3.492973 2.198043 4.229106 3.983395 1.095692 3.457999 2.173600 5.866634 7.742442 6.378637 8.796253 7.620501 6.289227 6.626622 8.844025 9.898248 8.269994 9.662384 9.650139 10.609951 5.936301 5.135905 5.077344 8.931365 7.928126 7.630693 5.087988 2.892920 5.077672 0.000000 2.535417 7.855242 4.715530 7.124678 9.319577 7.709907 6.521746 5.350651 9.730341 10.128806 6.375710 8.860326 3.924743 3.421157 5.687935 3.446850 2.182513 2.168995 1.094053 3.992966 7.940284 6.471738 9.821165 7.992080 6.453639 7.399581 9.508657 10.834863 9.393452 10.093495 9.920488 11.196426 6.571360 6.304763 5.508092 9.847271 8.868482 8.907207 6.731406 5.097514 4.353581 2.524250 0.000000 2.047897 8.248130 7.432977 7.009738 9.471096 8.275035 6.789390 6.527001 9.867952 9.668935 7.510739 9.755403 5.368510 6.096011 7.642354 3.953263 5.728631 3.333296 4.430194 1.100384 7.261212 6.175282 10.318662 8.025392 6.150281 7.801602 9.267650 10.892264 9.976395 9.636951 9.033758 10.711014 7.769380 8.016665 6.423392 10.430673 9.906438 10.203460 8.686554 8.249793 3.674645 6.603772 4.458530 0.000000 2.132058 6.535004 6.402397 5.332197 7.747465 6.527494 5.334790 5.213903 8.252092 7.907702 5.874663 8.020576 4.227557 5.181786 6.410671 2.862604 5.152408 2.774036 4.097975 1.108655 5.597139 4.434822 8.586689 6.236092 4.805456 6.396459 7.711934 9.269069 8.427322 7.841695 7.312743 8.963151 6.172889 6.480815 4.800632 8.656009 8.203768 8.520983 7.404199 7.298566 2.371671 6.150076 4.499698 1.805135 0.000000 2.132121 7.152412 6.394718 5.803763 8.297987 7.470814 5.343669 5.207985 8.481517 8.608763 6.851680 8.993057 4.222637 5.175477 6.402606 2.860725 5.145063 2.770997 4.092413 1.108593 6.007447 5.163682 9.200036 7.353268 4.578343 6.274515 7.808609 9.498444 8.542539 8.758204 7.941101 9.610844 7.353114 7.261303 5.756572 9.635087 9.328676 9.339363 7.398619 7.286701 2.370478 6.141549 4.494166 1.805144 1.808012 0.000000 C17H26N2O 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 0 248.19469999999984 AuxInfo=1/0/N:9,10,11,12,20,19,17,7,4,16,15,5,6,8,18,13,14,3,2,1/E:(1,2,3,4)(12,13)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:46ONNCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s7;s5;s5;s6;s6;s8;s3s13;s3s8;s13;s14;s1s16;s17s18;s1;s4;s4;s5;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s3;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5524920 0.1765255 0.1636118 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= 14878 NPrTT= 74418 LenC2= 13224 LenP2D= 41740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 244 245 245 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.559988940225 -846.679648219462 -0.119659279237 -846.921177222491 -0.241529003029 -846.918440881999 0.002736340492 -846.962746745737 -0.044305863737 -846.964065327896 -0.001318582160 -846.964149747628 -0.000084419731 -846.964165656408 -0.000015908781 -846.964452787085 -0.000287130677 -846.964453289557 -0.000000502472 -846.964453519002 -0.000000229445 -846.964453714876 -0.000000195874 -846.964453735725 -0.000000020849 -846.964453737340 -0.000000001614 -846.964453737457 -0.000000000117 -846.964453737403 0.000000000054 -846.964453737 16 8.425497545023e+02 -5.151836573366e+03 1.871302844559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429499. IVT= 213106 IEndB= 213106 NGot= 2818572288 MDV= 2310239802 LenX= 2310239802 LenY= 2310175857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229760. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.06D+02 1.24D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.14D+02 2.00D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.40D-01 6.44D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.14D-04 1.04D-03. 69 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.61D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.48D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.41D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 627 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.650 8.670 205.780 26.262 -1.263 155.651 415.765 37.604 407.177 75.244 3.263 257.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3500.300S Sat Sep 2 18:07:32 2017 -18.77661 -14.03192 -13.97265 -9.94660 -9.94009 -9.92425 -9.91886 -9.91868 -9.91730 -9.90805 -9.90037 -9.89363 -9.89152 -9.89016 -9.88618 -9.88529 -9.87732 -9.87680 -9.87668 -9.86479 -0.95106 -0.88468 -0.82034 -0.75426 -0.71747 -0.70123 -0.68104 -0.66772 -0.65271 -0.63133 -0.61945 -0.61022 -0.60364 -0.56104 -0.54646 -0.52619 -0.52224 -0.49417 -0.48177 -0.46927 -0.44860 -0.43681 -0.42843 -0.40345 -0.40145 -0.40026 -0.39755 -0.39037 -0.38216 -0.37230 -0.36804 -0.35484 -0.35236 -0.35031 -0.34277 -0.34201 -0.33840 -0.32941 -0.32524 -0.32257 -0.31097 -0.30690 -0.30458 -0.29899 -0.29430 -0.28643 -0.28259 -0.27563 -0.26946 -0.26358 -0.24432 -0.23185 -0.17178 -0.16461 -0.14610 -0.03413 0.00705 0.03282 0.05303 0.06063 0.08181 0.09063 0.09346 0.10004 0.10492 0.10789 0.11184 0.11626 0.11720 0.12245 0.12607 0.13275 0.13409 0.14074 0.14587 0.15211 0.15842 0.16175 0.16441 0.16676 0.16907 0.17297 0.17641 0.18013 0.18256 0.18521 0.19002 0.19532 0.19856 0.20141 0.20798 0.21776 0.22297 0.22824 0.23211 0.23546 0.24057 0.24063 0.24311 0.25707 0.26474 0.27899 0.28370 0.28935 0.29446 0.30054 0.30672 0.30823 0.31092 0.31709 0.32508 0.33106 0.33672 0.34538 0.35256 0.35584 0.36211 0.36756 0.36950 0.37038 0.37625 0.38267 0.38901 0.39502 0.40278 0.40732 0.40884 0.41651 0.42242 0.42455 0.42797 0.43707 0.44642 0.45545 0.45856 0.46693 0.47243 0.47654 0.49011 0.49545 0.51152 0.52803 0.53750 0.54270 0.55059 0.57579 0.57992 0.58765 0.60377 0.62439 0.63027 0.64547 0.66036 0.67337 0.69979 0.71168 0.71414 0.75068 0.78450 0.78867 0.79890 0.81522 0.81968 0.84291 0.86211 0.87317 0.89074 0.91377 0.93336 0.94604 0.95060 0.96921 0.97093 0.97572 0.99049 0.99592 1.01461 1.02953 1.03211 1.04504 1.05885 1.06324 1.06744 1.07746 1.08784 1.09729 1.12390 1.12669 1.13087 1.14475 1.15455 1.16048 1.16548 1.18427 1.19282 1.21283 1.22519 1.24218 1.25614 1.26044 1.29586 1.29969 1.31776 1.35605 1.38240 1.39046 1.40423 1.46785 1.48733 1.49446 1.59354 1.81369 22.32033 22.49707 22.52322 22.52761 22.55905 22.58039 22.60857 22.61347 22.64523 22.65455 22.66212 22.67223 22.68123 22.70657 22.73195 22.76547 22.82480 31.51571 31.57079 41.57675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H H H H H H H -0.272609 -0.111397 -0.408174 -0.375934 -0.053256 -0.009398 -0.559584 0.429528 -0.718422 -0.704619 -0.685210 -0.743612 0.126776 0.221693 -0.439021 -0.585422 -0.318230 0.312857 -0.350103 -0.536776 0.195111 0.216382 0.230862 0.175738 0.189262 0.226189 0.212795 0.206764 0.222626 0.224817 0.208288 0.212106 0.193071 0.219769 0.236954 0.220517 0.214124 0.221036 0.268180 0.296080 0.245696 0.226202 0.245382 0.240589 0.215387 0.216988 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 O N N C C C C C C C C C C C C C C C C C -0.272609 -0.111397 -0.112094 0.035559 0.177607 0.166340 -0.144133 0.429528 -0.076238 -0.059409 -0.035416 -0.087935 0.126776 0.221693 -0.170841 -0.339726 -0.092028 0.312857 -0.104722 0.136187 0.00000 -8.41674168e-01 -1.23704405e-01 -6.67514598e-02 2.52650262e+02 8.66966160e+00 2.05779571e+02 2.62624736e+01 -1.26303726e+00 1.55650618e+02 -14.5022 -8.6159 0.0003 0.0005 0.0006 5.7114 17.2195 23.4343 38.4488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6480 23.3644 38.3776 50.8094 84.1899 92.2246 106.6823 133.9226 152.6991 177.1093 186.1210 194.7705 204.0754 227.9581 246.2438 260.4588 277.5136 285.5787 293.6203 314.4244 352.0374 367.5430 384.4663 398.4851 415.1314 426.5236 443.0127 449.6661 473.9581 485.0971 497.8648 510.5325 540.3262 556.4602 597.2943 642.1819 658.3122 673.4588 742.3081 754.3121 783.3706 801.9477 803.3786 820.0688 839.8457 860.2413 894.7782 902.2794 909.3657 917.8722 922.9793 932.1579 932.7699 950.4980 979.6670 996.5637 1013.4674 1039.9988 1066.7923 1092.8855 1111.7964 1113.9914 1126.0276 1130.4613 1138.9231 1154.5000 1160.9396 1176.4021 1188.6865 1196.6434 1212.7503 1241.8198 1252.6895 1269.2059 1296.9796 1308.6577 1318.4484 1324.6027 1326.4876 1335.5877 1349.9343 1365.6024 1373.2338 1378.7445 1385.9603 1393.7105 1398.4758 1422.2692 1437.5914 1451.5690 1458.0944 1463.1994 1463.8406 1466.0603 1467.6497 1470.2135 1474.0385 1477.5166 1478.1843 1479.7339 1488.9037 1490.5822 1496.2483 1561.7127 1594.2670 1632.8772 2828.5185 2931.9662 2948.2437 2966.4586 2972.8858 2978.2466 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