Gaussian 09 GINC-KIMIK2104 CBGUSER 000005573 EM64L-G09RevD.01 14-Apr-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 358.2390999999997 0 1 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5536.inp" -scrdir="/scratch/" chk=000005573.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005573 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 9 19 19 23 26 24 27 25 28 7 12 13 8 9 10 11 29 30 31 32 14 15 33 34 35 36 37 38 39 40 41 16 42 17 43 18 44 18 45 46 20 21 22 24 47 23 48 25 25 49 50 51 52 53 54 55 56 57 1.4247 1.3604 1.2213 1.3622 1.4263 1.3623 1.4262 1.3636 1.4256 1.477 1.4575 1.4575 1.5575 1.5522 1.5386 1.5277 1.0996 1.0927 1.0926 1.0975 1.3948 1.3949 1.0932 1.0959 1.0934 1.093 1.0992 1.0925 1.0986 1.0943 1.0922 1.3949 1.0833 1.3949 1.0828 1.3949 1.0861 1.3948 1.0862 1.0861 1.4847 1.3949 1.3948 1.3949 1.0841 1.395 1.0874 1.3949 1.3948 1.0947 1.0933 1.0944 1.0956 1.0954 1.095 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 9 23 24 25 7 7 12 6 6 6 8 8 9 7 7 7 11 11 29 1 1 1 7 7 31 7 7 14 8 8 8 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 2 19 19 21 20 20 24 20 20 23 3 3 22 4 4 21 5 5 23 3 3 3 49 49 50 4 4 4 52 52 53 5 5 5 55 55 56 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 26 27 28 12 13 13 8 9 10 9 10 10 11 29 30 29 30 30 7 31 32 31 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 17 46 46 2 20 20 21 22 22 24 47 47 23 48 48 22 25 25 21 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.937 117.0311 117.0241 116.9841 109.922 109.9247 111.0223 107.5608 106.6283 112.9835 108.402 110.5702 110.5 115.1067 109.1665 114.3692 107.3857 105.8569 104.1993 110.7501 106.239 108.6585 114.5505 110.8329 105.4848 120.0073 120.0047 119.988 112.0319 109.3491 112.5458 106.5619 108.8578 107.2095 115.2745 108.064 114.3367 104.8627 110.359 102.6716 108.2347 114.5911 114.5874 105.2629 103.3517 109.7529 120.012 123.539 116.4426 120.0122 123.6367 116.3391 119.988 120.053 119.9587 119.988 120.0634 119.948 120.0118 119.9935 119.9946 126.0867 110.6411 123.2722 120.0124 119.9898 119.9977 120.005 117.5652 122.4211 120.0002 120.4899 119.5097 119.4191 120.5834 119.9974 119.4344 120.5708 119.9947 119.9874 120.0075 120.005 110.4909 108.2575 110.6282 108.6542 110.0949 108.6515 111.7103 111.6691 107.0685 112.4518 106.7668 106.771 110.6308 110.6129 108.2463 110.0459 108.6271 108.6115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 19 19 19 9 9 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 14 14 10 10 42 42 10 10 43 43 14 14 44 44 15 15 45 45 1 1 2 2 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 3 3 22 22 4 4 21 21 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 19 19 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 7 31 32 2 20 22 25 49 50 51 21 25 52 53 54 23 24 55 56 57 8 9 10 8 9 10 36 37 38 36 37 38 39 40 41 39 40 41 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 46 21 22 21 22 24 47 24 47 23 48 23 48 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 23 179.999 55.0302 -58.0399 0.0005 -179.9414 90.0131 -90.0042 -61.5569 179.5717 60.6235 -0.0283 -179.9949 -63.1603 63.7468 -179.7154 -90.0052 90.0981 -60.99 61.2131 -179.9031 175.1908 59.082 -62.4971 -62.3137 -178.4225 59.9984 61.3884 178.2835 -68.0911 -60.4555 56.4396 170.065 177.6079 -65.2894 62.8912 -60.5498 56.553 -175.2664 -56.2032 -177.0146 66.7197 58.7331 -62.0782 -178.3439 -179.9971 59.1916 -57.0741 177.0645 -62.8145 56.3862 61.5198 -178.3592 -59.1585 -59.7933 60.3278 179.5284 89.4108 -90.6208 -149.9771 29.9912 -29.958 150.0103 -66.5179 175.5763 56.5435 55.261 -62.6449 178.3223 166.1244 48.2186 -70.8142 179.9773 -0.9699 0.0089 179.0617 -179.9723 1.3384 -0.004 -178.6932 -0.0064 179.7959 -179.1246 0.6776 -0.0035 -179.7073 178.7788 -0.925 -0.0011 179.9004 -179.8035 0.098 0.006 -179.8955 179.7101 -0.1913 30.0716 -150.053 -149.8722 30.0032 179.8754 0.9247 0.0 -178.9507 -179.8703 0.2244 0.0051 -179.9002 -179.9757 -0.009 -1.0777 178.8891 179.9815 -0.0013 -0.1123 179.905 0.1131 -179.9903 -179.9044 -0.0077 -0.1241 179.9792 179.9095 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21119 LenP2D= 63641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.69D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00336 0.00378 0.00497 0.00523 0.00588 0.00706 0.00742 0.00971 0.00990 0.01223 0.01346 0.01378 0.01473 0.01628 0.01819 0.02086 0.02121 0.02133 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02168 0.02181 0.02201 0.02204 0.02246 0.02304 0.02321 0.02638 0.03018 0.03715 0.04788 0.05408 0.05435 0.05637 0.05718 0.05782 0.06199 0.06933 0.07028 0.07404 0.07602 0.07663 0.08439 0.09145 0.09928 0.10185 0.10197 0.10742 0.10820 0.10831 0.11511 0.12680 0.13928 0.14988 0.15130 0.15459 0.15895 0.15906 0.15960 0.15979 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16023 0.16030 0.16048 0.16089 0.16132 0.16148 0.16214 0.16299 0.16456 0.16990 0.18161 0.21447 0.22004 0.22021 0.22387 0.22861 0.23063 0.23453 0.23639 0.23884 0.24051 0.24466 0.24821 0.24942 0.25078 0.25224 0.26616 0.26798 0.27778 0.28238 0.30168 0.30718 0.31972 0.32742 0.33424 0.33673 0.33758 0.33815 0.34055 0.34090 0.34145 0.34164 0.34192 0.34211 0.34253 0.34280 0.34318 0.34364 0.34404 0.34427 0.34467 0.34492 0.34540 0.34619 0.34734 0.34783 0.35108 0.35189 0.35260 0.35272 0.35345 0.35475 0.35809 0.35904 0.36166 0.37362 0.38126 0.38856 0.39723 0.40365 0.41615 0.42187 0.42412 0.42491 0.42897 0.44216 0.45645 0.46159 0.46266 0.46512 0.46618 0.46838 0.47233 0.48300 0.49357 0.52060 0.52997 0.56105 0.57217 0.93255 RFO step: Lambda=-6.68580046D-09. 1 2 0.00113483 0.00000052 0.00000022 0.00000000 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 R53 R54 R55 R56 R57 R58 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 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1.92577 1.95737 2.01500 1.86102 1.91641 1.91307 1.90054 1.85065 1.87761 1.88356 1.91802 1.98997 1.91751 1.87657 2.12739 2.10870 2.04451 1.95330 1.92142 1.94523 1.86882 1.88017 1.89210 1.98270 1.88976 1.94363 1.88512 1.88999 1.86845 1.88803 1.98664 1.93935 1.87723 1.87316 1.89516 2.12234 2.09835 2.06233 2.12135 2.09808 2.06370 2.10102 2.08662 2.09553 2.10097 2.08665 2.09557 2.07617 2.10347 2.10355 2.13622 1.94993 2.19703 2.11709 2.06507 2.10102 2.08950 2.07109 2.12260 2.09627 2.10064 2.08616 2.04392 2.13641 2.10023 2.16019 2.01950 2.10349 2.05741 2.14964 2.07504 1.92062 1.83099 1.93580 1.91650 1.92449 1.93351 1.93754 1.94427 1.83286 1.91297 1.91663 1.91822 1.93068 1.91997 1.82841 1.92809 1.93469 1.91978 -3.08834 1.04030 -1.00117 0.03340 -3.10701 2.19047 -1.02865 -1.08366 3.13899 1.05059 -0.02635 3.11282 -1.05312 1.08406 -3.12343 -2.21454 0.97797 -1.12454 1.01038 3.07302 3.12190 1.10696 -1.01913 -0.87656 -2.89151 1.26559 1.16216 -3.02710 -0.97740 -1.17490 0.91902 2.96872 2.99544 -1.20249 0.94353 -0.95658 1.12868 -3.00849 -0.98098 -3.11046 1.17518 1.01534 -1.11413 -3.11168 -3.13182 1.02189 -0.97566 3.08599 -1.10912 0.99850 1.03427 3.12235 -1.05322 -1.08195 1.00613 3.11374 1.67986 -1.38232 -2.46164 0.75936 -0.37727 2.84373 -1.23244 2.97456 0.87436 0.86891 -1.20727 2.97572 2.88626 0.81007 -1.29013 -3.06973 0.09201 -0.00477 -3.12621 3.06832 -0.08424 0.00249 3.13312 0.00430 -3.13374 3.12615 -0.01189 0.00027 3.14049 -3.13056 0.00966 -0.00136 3.14118 3.13666 -0.00399 -0.00088 3.13977 -3.14109 -0.00045 0.07661 -3.06160 -3.06375 0.08122 3.13117 -0.00803 -0.01387 3.13011 -3.12849 -0.00315 0.01645 -3.14139 3.12348 -0.01558 -0.02058 3.12355 3.07628 0.01052 -0.04920 -3.11496 0.08943 -3.10084 -3.13212 -0.03921 -0.00725 -3.09744 3.13200 0.04181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.004376 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931819e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 9 19 19 23 26 24 27 25 28 7 12 13 8 9 10 11 29 30 31 32 14 15 33 34 35 36 37 38 39 40 41 16 42 17 43 18 44 18 45 46 20 21 22 24 47 23 48 25 25 49 50 51 52 53 54 55 56 57 1.483 1.4027 1.2566 1.4047 1.4799 1.4055 1.4675 1.4014 1.4815 1.518 1.4845 1.4796 1.5655 1.5503 1.5569 1.5441 1.105 1.1037 1.1022 1.1014 1.4213 1.4233 1.1043 1.1057 1.104 1.1152 1.1048 1.1015 1.1054 1.1163 1.1016 1.4124 1.0943 1.4126 1.0947 1.413 1.0961 1.413 1.0962 1.0957 1.4876 1.4185 1.4123 1.4087 1.0914 1.4102 1.0933 1.4265 1.4318 1.1073 1.1006 1.1022 1.1066 1.1067 1.0998 1.1014 1.106 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 9 23 24 25 7 7 12 6 6 6 8 8 9 7 7 7 11 11 29 1 1 1 7 7 31 7 7 14 8 8 8 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 1 2 19 19 21 20 20 24 20 20 23 3 3 22 4 4 21 5 5 23 3 3 3 49 49 50 4 4 4 52 52 53 5 5 5 55 55 56 1 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 26 27 28 12 13 13 8 9 10 9 10 10 11 29 30 29 30 30 7 31 32 31 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 17 46 46 2 20 20 21 22 22 24 47 47 23 48 48 22 25 25 21 25 25 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.967 117.1146 117.2272 117.5163 115.5804 116.2451 109.8075 110.2907 105.51 111.1888 107.1958 110.3374 112.1489 115.4473 106.6288 109.8018 109.6118 108.895 106.0355 107.5778 107.921 109.893 114.018 109.8641 107.5209 121.8936 120.8172 117.141 111.9134 110.0916 111.4511 107.0759 107.7271 108.4098 113.6009 108.2746 111.3615 108.0083 108.2898 107.0547 108.1766 113.8271 111.1155 107.5579 107.3247 108.5827 121.6012 120.2272 118.1618 121.5452 120.21 118.242 120.3803 119.5541 120.0652 120.3765 119.5564 120.0671 118.9553 120.5202 120.5245 122.3962 111.7254 125.8784 121.2993 118.3212 120.3792 119.7207 118.6645 121.6146 120.1067 120.3588 119.5281 117.1096 122.4056 120.3347 123.7689 115.7116 120.5194 117.8777 123.1672 118.8923 110.043 104.9064 110.9101 109.809 110.2662 110.7841 111.014 111.3994 105.0156 109.6028 109.8139 109.9069 110.6199 110.0071 104.7595 110.4701 110.8511 109.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 19 19 19 9 9 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 8 8 9 9 7 7 7 29 29 29 30 30 30 7 7 15 15 7 7 14 14 10 10 42 42 10 10 43 43 14 14 44 44 15 15 45 45 1 1 2 2 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 3 3 22 22 4 4 21 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 19 19 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 7 31 32 2 20 22 25 49 50 51 21 25 52 53 54 23 24 55 56 57 8 9 10 8 9 10 36 37 38 36 37 38 39 40 41 39 40 41 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 46 17 46 16 46 16 46 21 22 21 22 24 47 24 47 23 48 23 48 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 -177.0307 59.5213 -57.4476 1.9273 -178.0078 125.4932 -58.9492 -62.0674 179.8716 60.2151 -1.5005 178.3604 -60.3524 62.0969 -178.9723 -126.8918 56.0252 -64.4403 57.8805 176.0605 178.8534 63.4041 -58.413 -50.2357 -165.6851 72.4979 66.5583 -173.47 -56.0311 -67.3504 52.6213 170.0603 171.6221 -68.8996 54.0555 -54.8067 64.6716 -172.3733 -56.2056 -178.2142 67.3331 58.1789 -63.8298 -178.2825 -179.4365 58.5548 -55.8979 176.7989 -63.5618 57.1975 59.2432 178.8825 -60.3582 -62.0064 57.6329 178.3922 96.262 -79.1871 -141.0313 43.5195 -21.606 162.9448 -70.6339 170.4087 50.0754 49.7628 -69.1946 170.4721 165.3513 46.3939 -73.9393 -175.8816 5.2728 -0.2732 -179.1188 175.8012 -4.8273 0.1427 179.5142 0.2466 -179.5504 179.1152 -0.6818 0.0156 179.9377 -179.3678 0.5543 -0.078 179.9772 179.718 -0.2268 -0.0504 179.8944 -179.972 -0.0273 4.4097 -175.398 -175.5227 4.6696 179.4009 -0.4634 -0.7953 179.3404 -179.2499 -0.1831 0.9405 -179.9927 178.9663 -0.8881 -1.1735 178.972 176.2576 0.603 -2.8169 -178.4715 5.128 -177.6608 -179.4539 -2.2427 -0.4214 -177.4763 179.4444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3015636 0.0958855 0.0816747 -13.99848 -10.02167 -9.96341 -9.95607 -9.95550 -9.94677 -9.94581 -9.94451 -9.93489 -9.93097 -9.91495 -9.91134 -9.90648 -9.90631 -9.90591 -9.90559 -9.90519 -9.90422 -9.90336 -9.89958 -9.89810 -9.88726 -9.87117 -1.03225 -0.99859 -0.98253 -0.96320 -0.95025 -0.86548 -0.79124 -0.79005 -0.73313 -0.71117 -0.69631 -0.69029 -0.68219 -0.67105 -0.65068 -0.64328 -0.63721 -0.62715 -0.60773 -0.56939 -0.56256 -0.55440 -0.54425 -0.54172 -0.52097 -0.49685 -0.49547 -0.47528 -0.46711 -0.46521 -0.44998 -0.44633 -0.44212 -0.43096 -0.42890 -0.42390 -0.41586 -0.41429 -0.40761 -0.40374 -0.40002 -0.39560 -0.39118 -0.38989 -0.38849 -0.38361 -0.37320 -0.37270 -0.36954 -0.35215 -0.35119 -0.34343 -0.33984 -0.33525 -0.33402 -0.32670 -0.32440 -0.31877 -0.31143 -0.30663 -0.30195 -0.29542 -0.29338 -0.28548 -0.27834 -0.27650 -0.27207 -0.25563 -0.23446 -0.23072 -0.22779 -0.22225 -0.21182 -0.20909 -0.19360 -0.17541 -0.06641 -0.04112 -0.04032 -0.02521 0.00970 0.03631 0.05511 0.06800 0.08246 0.08502 0.08758 0.08993 0.09302 0.09541 0.10203 0.11074 0.11367 0.11679 0.12233 0.12723 0.12777 0.13220 0.13539 0.13830 0.14392 0.14583 0.14715 0.14985 0.15559 0.16440 0.16646 0.16814 0.16954 0.17335 0.17687 0.17901 0.18182 0.18514 0.18730 0.18953 0.19066 0.19711 0.20131 0.21026 0.21084 0.21296 0.21756 0.21855 0.22171 0.22862 0.22880 0.23675 0.23919 0.24337 0.24555 0.24909 0.25673 0.26363 0.26937 0.27132 0.27751 0.28023 0.28328 0.28737 0.29214 0.29583 0.30190 0.30719 0.31054 0.31929 0.32106 0.32876 0.33581 0.33758 0.34018 0.34486 0.34782 0.35390 0.35636 0.35911 0.36315 0.36790 0.37349 0.37540 0.37898 0.38531 0.38605 0.39491 0.40037 0.40781 0.40838 0.41613 0.42025 0.42953 0.43031 0.43782 0.43984 0.44585 0.44716 0.45605 0.45881 0.46842 0.47643 0.48154 0.48555 0.49467 0.50047 0.50826 0.51751 0.52366 0.53840 0.54630 0.54922 0.56178 0.56830 0.58067 0.58954 0.59536 0.60945 0.61324 0.62221 0.63628 0.64367 0.64941 0.65524 0.65728 0.66671 0.68460 0.70432 0.71384 0.72432 0.72931 0.74349 0.75259 0.76199 0.78434 0.79611 0.82375 0.83031 0.84884 0.85954 0.86728 0.88046 0.88921 0.89124 0.90215 0.90442 0.91419 0.91613 0.92479 0.93486 0.94154 0.95868 0.95937 0.96974 0.97493 0.98768 0.99660 1.00548 1.01235 1.01610 1.03699 1.04290 1.04874 1.05148 1.06643 1.07903 1.08365 1.08846 1.09490 1.09999 1.10412 1.11063 1.11581 1.12643 1.13333 1.13609 1.14851 1.15178 1.15897 1.17795 1.17935 1.19110 1.20290 1.20660 1.21580 1.21860 1.22314 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-0.04682 0.00454 -0.00247 -0.04180 0.07691 0.02661 -0.09840 0.00475 0.00019 0.00982 0.00717 -0.00099 -0.00953 -0.00023 -0.00012 -0.00135 -0.00806 -0.00830 -0.00341 0.00442 -0.00143 0.01357 0.00151 -0.00043 -0.01675 0.00500 0.03419 0.02414 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.8351 2.8348 1.2241 4.1920 -156.0554 -160.7840 -165.3946 4.0466 0.7332 -9.2385 4.6892 -0.0393 -4.6499 4.0466 0.7332 -9.2385 -52.3662 70.2572 -5.2530 -32.0695 -16.7441 7.0090 18.4363 18.1525 10.9306 44.4189 -12148.5691 -3430.0382 -1210.9649 12.1327 31.8621 230.1965 -2.1259 -11.6671 4.3477 -2592.1598 -2299.9982 -813.2136 -110.8871 -33.7615 35.8713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941721 0.0890226 0.0778182 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= 325 325 325 325 325 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 20850 LenP2D= 62412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 323 323 324 324 324 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1284.35480340121 -1284.43092205099 -0.076118649785 -1284.69021740818 -0.259295357193 -1283.39084245933 1.299374948851 -1284.69785856317 -1.307016103833 -1284.83868273864 -0.140824175476 -1284.84012428943 -0.001441550784 -1284.84089607484 -0.000771785418 -1284.84103587845 -0.000139803602 -1284.84104593073 -0.000010052286 -1284.84108522699 -0.000039296257 -1284.84108574895 -0.000000521966 -1284.84108570430 0.000000044658 -1284.84108607791 -0.000000373610 -1284.84108612417 -0.000000046265 -1284.84108612599 -0.000000001818 -1284.84108612623 -0.000000000244 -1284.84108612623 0.000000000003 -1284.84108613 18 1.280671471590e+03 -8.464797464715e+03 3.166256464937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 2818572288 MDV= 1177048175 LenX= 1177048175 LenY= 1176933490 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11542499e+00 1.11530884e+00 4.81604685e-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 52 53 54 55 56 57 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001267932 0.019097128 0.020976634 0.012060336 -0.041471596 -0.032281819 -0.027480944 -0.002731182 -0.026545515 -0.028716672 0.019757933 0.008327384 -0.015896258 0.001239835 0.033634285 -0.006444322 0.004808861 -0.002319205 -0.024966528 -0.002832706 0.014724431 -0.014145573 -0.003559217 0.004188420 0.018868872 -0.013073858 -0.003734856 -0.007930323 -0.026278515 0.007552727 -0.000653490 -0.003384769 0.002865465 0.028491396 -0.019914699 -0.014118468 0.029655026 -0.014769517 -0.000769243 -0.000707603 0.009121776 -0.010978080 0.005351741 0.011946431 0.005667828 -0.001728968 0.004489746 -0.008175574 0.003249416 0.007020866 0.005119345 -0.000135699 0.014943569 -0.002833260 -0.034943207 0.028736056 0.019093826 0.005292096 -0.002337725 0.000235884 0.009949855 -0.004566451 -0.001798840 0.002262809 -0.013628145 -0.004706025 0.021509817 -0.004522001 0.000750701 0.027317225 -0.004075362 -0.005774564 -0.005308704 0.006054323 -0.002432667 -0.006124422 -0.006523810 0.013979319 0.007934368 0.019482421 0.005260326 -0.009549392 0.008469350 -0.013142691 -0.004588495 0.004064414 -0.003093484 0.007290801 0.006529542 -0.002365483 0.005993918 0.000937814 -0.005464040 0.004540954 -0.004630915 0.002553569 -0.004404419 -0.004805878 -0.003556763 -0.001520937 -0.000412308 0.007086335 0.004910048 -0.003045718 -0.004175979 -0.002554065 0.012688639 -0.003611518 0.006730404 -0.002511612 0.000856300 -0.008050434 -0.000036731 0.000626697 0.004901396 -0.004129856 -0.003837413 -0.000435454 0.012766592 -0.000588594 -0.007608714 0.000700763 0.004190386 -0.003070837 -0.008073677 -0.001466645 -0.000777722 -0.007087371 0.005142457 -0.001728269 0.002232312 -0.006192082 0.002084213 0.004219374 0.004775613 0.000229824 0.006889943 -0.001385063 0.003116105 0.002058414 0.002000940 -0.000017072 -0.004316844 -0.002439731 0.006203725 -0.006373859 0.004374330 -0.004416041 -0.001361093 -0.003579567 -0.000279550 0.004362031 0.007960254 0.007156425 -0.005547013 0.000561687 0.006700193 -0.003427394 -0.005661216 -0.005189641 0.003963700 0.002042721 0.004306028 0.006493919 -0.004939380 -0.002279331 -0.004841994 -0.007309325 -0.003185970 0.001196063 0.004729225 0.041471596 0.011053243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.88457302681 -1284.88459914400 -0.000026117189 -1284.88459899431 0.000000149694 -1284.88459929192 -0.000000297608 -1284.88459930593 -0.000000014011 -1284.88459931090 -0.000000004975 -1284.88459931153 -0.000000000624 -1284.88459931149 0.000000000033 -1284.88459931155 -0.000000000053 -1284.88459931 9 1.278579071672e+03 -8.349207234438e+03 3.110010263978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 2818572288 MDV= 1177048175 LenX= 1177048175 LenY= 1176933490 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 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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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85929 0.94442 0.91444 0.97388 1.21085 1.23814 0.17561 0.40931 0.44176 1.13253 0.85916 0.97469 0.86020 1.30508 1.03964 1.03132 0.44572 0.25861 0.34448 1.13232 0.85942 0.94197 0.90713 1.02076 1.28057 1.12772 0.20404 0.43394 0.38126 1.13232 0.85938 0.94245 0.90725 1.12385 1.07215 1.23553 0.31646 0.28034 0.41793 1.13230 0.85944 0.93879 0.90998 1.09520 1.06410 1.27456 0.31608 0.24941 0.45439 1.15941 0.83087 0.82434 0.79206 0.89157 1.18611 0.92044 0.09018 0.39265 0.06067 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0.51888 0.25657 0.51633 0.25688 0.51674 0.25874 0.51602 0.25478 0.50991 0.20498 0.50611 0.20079 0.51285 0.27303 0.51424 0.25683 0.50814 0.22924 0.51134 0.25900 0.51103 0.25670 0.51307 0.24510 0.50863 0.22940 0.51228 0.26660 0.51429 0.25656 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 52 53 54 55 56 57 O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300081 -0.251437 -0.289130 -0.287645 -0.294245 -0.148299 0.266208 -0.442306 -0.444051 0.454595 -0.742773 -0.636794 -0.666403 -0.371193 -0.376388 -0.267529 -0.276350 -0.246853 0.190081 0.279017 -0.489862 -0.533831 0.261558 0.308511 0.059421 -0.523387 -0.535326 -0.514964 0.244857 0.197789 0.227244 0.281695 0.233123 0.210002 0.242883 0.217735 0.218122 0.225971 0.223093 0.219868 0.238879 0.233242 0.224547 0.226790 0.224512 0.229207 0.285111 0.293103 0.214115 0.228933 0.262622 0.229658 0.232275 0.241831 0.261972 0.221122 0.229151 0.00000 6.34838344e-01 1.76680858e+00 8.41341308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6136 4.4908 2.1385 5.2291 -149.9537 -163.6137 -165.0839 -4.8358 -1.2134 -4.1551 9.5967 -4.0633 -5.5335 -4.8358 -1.2134 -4.1551 -86.5098 123.3678 0.5506 -34.7574 14.6348 24.9604 17.2640 34.0897 19.2963 26.1555 -12631.0852 -3438.3787 -1398.9697 -167.1896 112.6727 3.9813 -43.5349 83.7626 -19.1113 -2606.0158 -2600.4223 -804.0262 -41.3951 -28.9051 -44.1582 0 -1284.8845993 3.524E-9 5.152E-6 7.1349309,-3.0209315,-4.1139994,-3.5952656,-0.9021521,-3.0892089 C01 [X(C22H29N1O5)] 0.6348383 1.7668086 0.8413413 @ 0.000009247 0.000008206 -0.000000881 0.000002690 0.000009425 0.000008425 -0.000007389 -0.000009558 0.000010447 -0.000004645 0.000003124 -0.000008475 0.000003154 -0.000000024 -0.000008238 0.000005381 -0.000010982 -0.000002786 -0.000009432 0.000003707 0.000004919 -0.000000030 -0.000007505 0.000000223 0.000005042 0.000002635 0.000003565 0.000003484 0.000011207 0.000001402 -0.000002738 0.000010742 -0.000000112 -0.000002968 -0.000002344 0.000008118 -0.000004017 0.000003336 0.000006189 -0.000000921 -0.000004638 0.000000703 -0.000003077 -0.000003873 -0.000000982 0.000000723 -0.000002848 -0.000004491 -0.000000288 0.000001926 -0.000005451 0.000001745 -0.000005087 0.000000663 -0.000011783 -0.000028560 -0.000009272 -0.000002757 0.000007561 0.000007620 0.000004059 -0.000002931 -0.000001407 -0.000003376 0.000003395 0.000000692 0.000010010 0.000000179 -0.000003004 0.000011080 -0.000002302 0.000002033 -0.000016955 0.000003085 -0.000000935 0.000011902 0.000004482 -0.000007796 0.000007515 0.000002545 0.000004911 0.000003933 0.000004368 -0.000007790 -0.000000191 0.000003409 0.000003305 -0.000000955 0.000000296 0.000003132 0.000001601 -0.000003200 0.000000529 0.000000807 -0.000001761 0.000003637 0.000001376 0.000001105 0.000004113 -0.000001964 0.000004787 0.000005782 0.000000137 0.000001071 0.000007282 0.000002187 -0.000000875 0.000001345 -0.000000784 -0.000005718 0.000003533 -0.000002872 -0.000000656 0.000001980 0.000001031 0.000000934 0.000003807 0.000002600 -0.000000144 0.000000263 0.000001151 -0.000000797 0.000004309 0.000002168 -0.000004060 -0.000000701 0.000000111 0.000003425 -0.000001316 0.000001235 -0.000003461 -0.000001672 -0.000000053 -0.000000368 -0.000003183 0.000000821 -0.000002360 -0.000004613 -0.000004129 0.000001304 -0.000005929 0.000002624 -0.000002150 0.000002495 -0.000001221 -0.000001128 -0.000001055 -0.000004954 0.000001437 0.000001148 -0.000002666 -0.000000145 -0.000000293 -0.000001941 0.000002913 -0.000004954 -0.000002735 0.000004247 -0.000004272 -0.000000147 0.000003704 -0.000004913 -0.000001106 0.000000410 -0.000004669 -0.000000662 -0.000003212 -0.000003690 -0.000001059 0.000001719 -0.000003691 358.2390999999997 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000005573 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H29NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27792.inp" -scrdir="/scratch/" chk=000005573-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005573 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000171 0.000031 0.075541 0.022918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2675.7333259097 338 788 338 104 104 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 57 57 57 1.00e+00 60 F C22H29NO5 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 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:11,12,13,26,27,28,8,18,16,17,14,15,22,21,9,20,10,23,24,25,19,7,6,2,3,4,5,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(18,19)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:57OO1OOONCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s7;s8;s6;s6;s10;s10;s14;s15;s16s17;s1s2;s19;s20;s20;s3s22;s4s21;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941721 0.0890226 0.0778182 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= 25651 NPrTT= 129961 LenC2= 20850 LenP2D= 62412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.40D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 323 323 324 324 324 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1284.42769081014 -1284.58014746256 -0.152456652416 -1284.67331730561 -0.093169843045 -1283.79177893947 0.881538366139 -1284.80260482919 -1.010825889728 -1284.86684493615 -0.064240106952 -1284.88317330367 -0.016328367521 -1284.88421037247 -0.001037068802 -1284.88432938052 -0.000119008049 -1284.88434940691 -0.000020026388 -1284.88458688702 -0.000237480110 -1284.88460120569 -0.000014318669 -1284.88459362368 0.000007582009 -1284.88460214349 -0.000008519810 -1284.88460252832 -0.000000384831 -1284.88460253152 -0.000000003204 -1284.88460253201 -0.000000000490 -1284.88460253209 -0.000000000079 -1284.88460253215 -0.000000000055 -1284.88460253 19 1.278579023233e+03 -8.349207225262e+03 3.110010273588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 680000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 5.46D+02 1.23D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.89D+02 2.91D+00. 171 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 7.98D-01 7.71D-02. 171 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 3.69D-04 1.34D-03. 100 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.84D-08 2.94D-05. 7 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 5.21D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.39D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 794 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.251 -4.012 286.828 14.687 9.749 204.836 515.243 -14.370 551.249 39.778 60.331 382.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12331.400S 2017-04-14T04:17:00.000+02:00 -18.80215 -18.80012 -18.78780 -18.77481 -18.75155 -13.99614 -10.02203 -9.97366 -9.96889 -9.96365 -9.95666 -9.95092 -9.94745 -9.94044 -9.93088 -9.92425 -9.91414 -9.91096 -9.91072 -9.90911 -9.90807 -9.90732 -9.90701 -9.90526 -9.90441 -9.90417 -9.89379 -9.87825 -1.00063 -0.98140 -0.96199 -0.94309 -0.92296 -0.84014 -0.78331 -0.77561 -0.72713 -0.70425 -0.69027 -0.67869 -0.67421 -0.66044 -0.65066 -0.63578 -0.63002 -0.61764 -0.60167 -0.56701 -0.55926 -0.54610 -0.54205 -0.53674 -0.51053 -0.48701 -0.48556 -0.46625 -0.46238 -0.45859 -0.44340 -0.43637 -0.43066 -0.42239 -0.42176 -0.41302 -0.40719 -0.40571 -0.39752 -0.39681 -0.39308 -0.38945 -0.38771 -0.38302 -0.38076 -0.37490 -0.37343 -0.36591 -0.36516 -0.34979 -0.34661 -0.34175 -0.33982 -0.33495 -0.33290 -0.32698 -0.31961 -0.31836 -0.31108 -0.30541 -0.30377 -0.29988 -0.29276 -0.29012 -0.28780 -0.27471 -0.27083 -0.25101 -0.24168 -0.23434 -0.22705 -0.22457 -0.22084 -0.19789 -0.19234 -0.16505 -0.07854 -0.04059 -0.03877 -0.02934 0.00798 0.01933 0.04865 0.05138 0.06425 0.07089 0.07976 0.08460 0.08845 0.09484 0.09641 0.10200 0.10706 0.11304 0.11935 0.12436 0.12650 0.12766 0.12868 0.13141 0.13547 0.14023 0.14708 0.14827 0.15556 0.15657 0.15890 0.16291 0.16393 0.16824 0.16990 0.17333 0.17598 0.17843 0.18465 0.18732 0.18783 0.19046 0.19364 0.19637 0.20165 0.20786 0.21001 0.21085 0.21474 0.22297 0.22440 0.22795 0.23362 0.24134 0.24636 0.24653 0.25172 0.25607 0.26075 0.26508 0.26951 0.27211 0.27905 0.27990 0.28293 0.28750 0.29846 0.29985 0.30256 0.30626 0.30877 0.31555 0.31737 0.32350 0.32664 0.32966 0.33738 0.33998 0.34858 0.34982 0.35545 0.35962 0.36274 0.36465 0.36853 0.37006 0.37655 0.37913 0.39169 0.39380 0.40033 0.41017 0.41276 0.41647 0.41913 0.42456 0.42552 0.42809 0.43949 0.44602 0.44777 0.45252 0.46097 0.46610 0.47279 0.47796 0.48478 0.49006 0.50009 0.50487 0.52299 0.53191 0.53994 0.54686 0.55207 0.56276 0.57168 0.58487 0.59298 0.59848 0.60996 0.61616 0.62661 0.63356 0.64377 0.65588 0.65664 0.66942 0.69425 0.71212 0.71927 0.72199 0.72938 0.74963 0.75892 0.77268 0.77788 0.79449 0.82243 0.83175 0.84272 0.84936 0.86639 0.86814 0.87846 0.89336 0.90627 0.91073 0.91255 0.91690 0.92821 0.93599 0.94578 0.95623 0.95734 0.96647 0.97644 0.98559 0.99711 1.00848 1.02242 1.03497 1.03681 1.04692 1.05135 1.05862 1.07125 1.07450 1.08296 1.09007 1.10058 1.10357 1.11217 1.11674 1.12161 1.12716 1.13489 1.14233 1.14610 1.16528 1.16879 1.17398 1.18468 1.19068 1.19611 1.20463 1.20804 1.21588 1.22984 1.24877 1.27564 1.29143 1.31535 1.33924 1.35467 1.38903 1.40562 1.44346 1.47712 1.53709 1.59674 1.68293 1.73304 1.74834 1.79994 1.83657 22.27397 22.33689 22.49840 22.50977 22.52329 22.52377 22.53173 22.55634 22.56500 22.58327 22.58563 22.59623 22.61488 22.62339 22.65640 22.67331 22.68085 22.69327 22.71348 22.72510 22.78408 22.79707 31.56592 41.52608 41.54697 41.55415 41.56835 41.58095 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 52 53 54 55 56 57 O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300111 -0.251441 -0.289115 -0.287643 -0.294282 -0.148201 0.265894 -0.442199 -0.443950 0.454824 -0.742828 -0.636847 -0.666431 -0.371113 -0.376504 -0.267554 -0.276329 -0.246848 0.190067 0.279008 -0.489880 -0.533848 0.261482 0.308530 0.059510 -0.523389 -0.535329 -0.514948 0.244863 0.197782 0.227224 0.281681 0.233132 0.210007 0.242892 0.217732 0.218125 0.225982 0.223092 0.219876 0.238889 0.233200 0.224578 0.226793 0.224499 0.229209 0.285140 0.293112 0.214113 0.228935 0.262619 0.229658 0.232275 0.241831 0.261971 0.221115 0.229150 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.300111 -0.251441 -0.289115 -0.287643 -0.294282 -0.148201 0.265894 0.000445 0.064955 0.454824 -0.056797 0.024993 0.015426 -0.137913 -0.151926 -0.040761 -0.051830 -0.017639 0.190067 0.279008 -0.204740 -0.240736 0.261482 0.308530 0.059510 0.182278 0.168435 0.197288 0.00000 6.30228892e-01 1.78950089e+00 7.95649761e-01 3.29251254e+02 -4.01211099e+00 2.86827598e+02 1.46870499e+01 9.74853374e+00 2.04835603e+02 -4.1440 -0.7594 -0.0008 -0.0006 -0.0003 6.9111 11.3491 19.0265 26.1363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3723 18.7235 25.9403 33.6022 42.1139 54.4722 57.0869 74.8350 76.4856 85.3968 97.8223 109.5780 123.4933 134.9496 149.8129 159.8332 163.9792 167.6445 183.9291 193.6542 198.8226 206.8840 214.0082 229.3435 230.3660 243.5557 259.6881 275.9353 291.8750 302.5338 319.5762 333.6561 347.3865 365.1853 370.2979 376.7077 393.6429 405.1727 422.0997 446.9236 473.2615 495.9462 505.6877 534.0889 556.8317 567.4877 596.6356 600.7933 618.0454 623.4036 671.5843 703.0464 704.3822 731.5892 749.1161 765.4311 765.6956 770.8173 834.4111 849.6798 856.4719 869.5771 880.8058 894.4929 915.3013 920.2650 944.9371 953.0506 973.3769 976.4444 989.1931 990.6887 992.6130 1007.7889 1012.8455 1035.4639 1038.4941 1063.7520 1078.7462 1083.2268 1084.5912 1091.8329 1108.4663 1111.0372 1111.8883 1120.6009 1139.6927 1142.1885 1145.8071 1153.7932 1159.7496 1165.4287 1174.5413 1183.8111 1200.5714 1205.2409 1228.5274 1230.3427 1236.4894 1244.8100 1292.3665 1306.5171 1325.2335 1342.2115 1360.8744 1375.7848 1378.8903 1395.1021 1402.4401 1419.1311 1419.3495 1433.9252 1437.1563 1443.5543 1445.3175 1453.8281 1457.4399 1459.8565 1466.0852 1467.2320 1470.2863 1474.7683 1476.4606 1479.2493 1481.5606 1483.9379 1484.8991 1487.3345 1491.9385 1496.1763 1509.0510 1574.3977 1585.8804 1599.1359 1608.5607 1618.4473 2887.0293 2904.5560 2967.2625 2974.7040 2985.0101 2987.2717 3016.7173 3026.7589 3034.6570 3041.2283 3058.4658 3059.9122 3076.9378 3082.2995 3089.7665 3093.1865 3093.4214 3094.8378 3103.6030 3120.4587 3127.2798 3127.6814 3129.2394 3130.6994 3145.6062 3153.3406 3165.2116 3176.9427 3192.0776 4.3785 5.0566 3.0241 4.3450 4.8516 2.8546 3.3699 3.4647 2.5745 3.3093 2.7977 3.1182 3.7251 1.8727 1.7943 1.6531 3.3427 1.9374 3.0595 2.3106 1.6063 1.2711 2.9819 1.2985 2.2665 3.6668 3.8760 2.0957 5.0526 3.9536 2.8527 3.9500 3.8940 4.0495 3.2753 2.9811 2.7668 2.8125 4.1007 3.6098 3.7642 4.6214 4.2406 6.3413 3.0884 5.1093 3.7074 4.8344 6.3157 5.0972 4.9946 1.7676 3.7642 5.3005 2.1358 4.1476 1.8975 4.7359 2.0647 1.2627 3.2849 3.7377 1.4895 3.9569 1.5732 1.6547 6.5414 7.9927 1.4048 2.1318 6.1198 5.7653 1.3126 2.3098 2.2840 1.5849 2.1579 5.6825 1.8246 2.4558 1.4755 1.9388 1.2361 1.2366 1.2582 1.9491 2.0271 1.7786 1.8356 1.4353 1.4540 2.6192 1.0557 2.0217 2.0180 1.1963 1.6192 2.5548 1.7246 1.9210 1.4240 3.8523 1.4016 1.4732 1.5237 5.0838 5.4731 1.2064 2.5230 1.2987 1.1540 2.2272 1.3062 1.3750 1.1391 1.1839 1.0794 1.0749 1.0530 1.6197 1.0766 1.0556 1.0885 1.3284 1.0715 1.4759 1.0628 1.1702 1.0590 1.0926 1.0715 8.4953 5.6819 6.5604 5.9398 11.7444 1.0545 1.0534 1.0323 1.0341 1.0319 1.0362 1.0609 1.0775 1.0753 1.0631 1.1044 1.0991 1.0990 1.0983 1.0983 1.0992 1.1008 1.0977 1.1029 1.0844 1.1004 1.1044 1.0879 1.1048 1.0920 1.0944 1.1001 1.0923 1.0909 0.0001 0.0010 0.0012 0.0029 0.0051 0.0050 0.0065 0.0114 0.0089 0.0142 0.0158 0.0221 0.0335 0.0201 0.0237 0.0249 0.0530 0.0321 0.0610 0.0511 0.0374 0.0321 0.0805 0.0402 0.0709 0.1282 0.1540 0.0940 0.2536 0.2132 0.1717 0.2591 0.2769 0.3182 0.2646 0.2493 0.2526 0.2720 0.4305 0.4248 0.4967 0.6697 0.6389 1.0658 0.5642 0.9694 0.7776 1.0281 1.4214 1.1671 1.3272 0.5147 1.1004 1.6715 0.7062 1.4317 0.6555 1.6579 0.8470 0.5371 1.4197 1.6652 0.6808 1.8653 0.7765 0.8257 3.4413 4.2773 0.7842 1.1975 3.5282 3.3338 0.7620 1.3822 1.3805 1.0012 1.3712 3.7885 1.2510 1.6978 1.0227 1.3617 0.8949 0.8994 0.9165 1.4420 1.5513 1.3671 1.4198 1.1257 1.1523 2.0960 0.8581 1.6693 1.7137 1.0238 1.4398 2.2786 1.5535 1.7538 1.4013 3.8743 1.4503 1.5637 1.6626 5.6695 6.1311 1.3834 2.9237 1.5411 1.3697 2.6982 1.5896 1.6882 1.4020 1.4743 1.3509 1.3497 1.3336 2.0544 1.3712 1.3527 1.3980 1.7126 1.3857 1.9149 1.3807 1.5252 1.3888 1.4411 1.4377 12.4067 8.4195 9.8845 9.0552 18.1250 5.1787 5.2361 5.3551 5.3912 5.4174 5.4479 5.6886 5.8160 5.8342 5.7932 6.0866 6.0633 6.1302 6.1481 6.1774 6.1962 6.2062 6.1945 6.2594 6.2211 6.3409 6.3652 6.2765 6.3798 6.3660 6.4115 6.4935 6.4953 6.5489 0.4480 0.0972 0.3167 1.2052 0.3664 0.2883 1.4628 2.8468 8.7801 2.4004 3.0923 0.9281 1.0133 1.3440 1.3360 1.6514 2.6373 2.8961 2.0588 2.0764 2.8195 1.4760 1.4133 0.6506 1.6037 2.9249 2.8756 0.8631 15.0274 5.1572 3.9555 0.5175 2.4499 19.5602 11.3850 1.2089 1.2088 0.4454 5.6786 3.3056 12.4263 2.6089 0.6228 8.6557 5.8366 0.9069 28.7192 2.2917 0.6415 6.5879 8.6207 67.0984 1.4166 22.1879 3.9732 14.2835 42.9159 13.2409 3.4710 0.0753 13.7040 7.5678 6.9525 21.1089 22.4550 2.3678 1.4730 92.5676 0.7893 36.9354 162.5589 38.2814 0.3155 6.0890 27.2680 9.1904 7.4642 367.6021 4.6646 23.0005 1.9990 4.5069 24.8412 3.3902 0.1251 18.0039 17.6092 3.4187 102.5600 65.6128 29.5357 237.0867 0.4793 2.2580 9.2446 0.1463 128.3023 1.7059 12.0765 4.8645 49.9313 338.9442 26.9342 15.9317 50.6499 3.8877 23.0143 21.3702 64.6689 12.4343 4.2090 8.9450 42.5041 22.7365 6.6306 43.4554 8.0800 3.1570 14.4824 86.6631 2.2891 21.3276 22.1152 19.6328 11.3134 15.0778 24.7045 9.2383 16.9921 16.4570 4.2854 163.1454 1.6474 9.1621 7.3935 170.1649 63.4565 100.2877 50.1189 89.8759 78.8162 37.6529 19.6917 47.1640 25.1876 38.1302 34.6440 9.2214 35.6181 32.9639 18.1606 78.9052 29.1223 20.6527 13.9864 1.9363 22.3848 16.7520 3.1372 17.7774 30.0314 45.7930 11.4204 1.7737 3.0494 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.07 -0.01 -0.05 0.05 -0.02 -0.06 0.13 0.03 0.06 -0.14 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.02 -0.02 -0.07 -0.02 0.00 0.01 -0.06 0.00 0.01 0.03 -0.03 -0.10 -0.08 0.03 0.10 -0.04 -0.02 -0.06 0.01 -0.01 0.06 0.05 0.00 -0.02 0.07 -0.01 0.08 0.10 -0.01 0.00 0.12 -0.01 0.05 0.13 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 -0.08 -0.01 -0.04 0.06 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