Gaussian 09 GINC-KIMIK2024 CBGUSER 000108143 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:13,14,11,12,21,22,23,24,18,16,8,7,15,20,25,17,10,9,19,26,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:51O1OO1NCCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s9;s10;s4s15;s16s17;s1s4;s19;s20;s20;s21;s22;s23s24;s2s3s25;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s4;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11322.inp" -scrdir="/scratch/" chk=000108143.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 19 26 51 26 17 19 46 7 9 11 12 8 10 13 14 8 27 28 29 30 10 15 16 31 32 33 34 35 36 37 38 39 40 41 42 17 43 18 44 18 45 20 21 22 23 47 24 48 25 49 25 50 26 1.2262 1.3613 0.981 1.2356 1.395 1.4013 1.016 1.545 1.534 1.5448 1.5474 1.5449 1.534 1.5448 1.5475 1.5193 1.0978 1.0974 1.0978 1.0973 1.4169 1.4131 1.413 1.0965 1.0954 1.096 1.0965 1.095 1.0966 1.0959 1.0964 1.0955 1.0963 1.0952 1.0967 1.3935 1.088 1.3936 1.0872 1.3849 1.0807 1.4864 1.3791 1.3789 1.395 1.0858 1.3949 1.0849 1.3947 1.0869 1.3948 1.0865 1.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 17 17 19 7 7 7 9 9 11 8 8 8 10 10 13 5 5 5 8 8 27 6 6 6 7 7 29 5 5 10 6 6 9 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 9 9 17 10 10 18 4 4 15 16 16 17 1 1 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 51 19 46 46 9 11 12 11 12 12 10 13 14 13 14 14 8 27 28 27 28 28 7 29 30 29 30 30 10 15 15 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 18 44 44 15 18 18 17 45 45 4 20 20 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 26 26 3 25 25 111.8498 128.0089 113.7159 118.2198 111.6343 109.8819 106.3825 108.694 111.8882 108.2912 111.6445 109.8798 106.3793 108.6977 111.8749 108.2956 111.9994 110.1492 110.3206 109.1866 109.2515 105.733 111.9978 110.1446 110.3268 109.1867 109.2539 105.7306 122.3982 119.0979 118.4792 122.3872 119.1044 118.4835 111.555 112.0002 111.1433 106.842 107.2092 107.84 111.1736 112.583 110.9141 107.5512 107.7459 106.6241 111.1475 111.5446 111.9965 107.2113 107.8432 106.8471 111.1765 112.5474 110.9133 107.5458 107.7579 106.6539 121.805 119.813 118.3808 121.8009 120.5905 117.6073 120.1564 120.1613 119.6821 119.6931 115.6945 124.6125 126.8496 117.7558 115.3837 118.8339 118.8424 122.3238 118.835 122.0926 119.0713 118.8361 123.6199 117.4929 120.0001 118.8639 121.136 120.0024 117.6032 122.3919 120.0027 119.9958 120.0015 122.0722 112.4944 125.4334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 51 51 19 19 46 46 17 17 46 46 9 9 9 11 11 11 12 12 12 7 7 11 11 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 8 8 13 13 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 5 5 5 27 27 27 28 28 28 5 5 15 15 5 5 10 10 6 6 9 9 9 9 43 43 10 10 44 44 4 4 15 15 1 1 4 4 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 24 24 2 2 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 25 25 25 25 26 26 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 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 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 3 25 15 18 15 18 1 20 1 20 8 27 28 8 27 28 8 27 28 10 15 10 15 10 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 30 7 29 30 7 29 30 9 16 9 16 9 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 29 30 6 29 30 6 29 30 6 16 6 16 17 43 17 43 18 44 18 44 4 18 4 18 17 45 17 45 16 45 16 45 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 26 24 26 23 26 23 26 2 3 2 3 -0.0157 -179.9698 179.8454 -0.0086 -2.9402 177.2058 0.0003 -178.7609 -177.1052 4.1336 -45.3846 -167.1071 76.5413 75.2852 -46.4372 -162.7889 -167.7028 70.5748 -45.7769 15.4325 -166.4019 -105.9288 72.2368 134.5329 -47.3015 173.3529 -66.9388 53.7599 -64.2184 55.4899 176.1886 57.5406 177.2489 -62.0524 68.0948 -171.1516 -51.7688 -54.0627 66.6909 -173.9263 -173.8376 -53.084 66.2988 -45.3756 -167.0937 76.5567 75.3042 -46.4139 -162.7635 -167.6814 70.6005 -45.749 15.4233 -166.421 -105.9444 72.2113 134.5174 -47.3268 53.7594 173.3511 -66.9437 176.2018 -64.2065 55.4986 -62.0504 57.5413 177.2464 67.9676 -171.3087 -51.9126 -54.1924 66.5314 -174.0725 -173.9667 -53.243 66.1532 62.3934 -175.3405 -60.1511 -175.3335 -53.0674 62.122 -60.1426 62.1236 177.313 -0.8026 -178.9692 -178.979 2.8543 179.7417 -0.6788 -2.0204 177.5591 179.7744 -0.6518 -1.9974 177.5763 -179.6744 0.1803 0.7404 -179.4049 0.1569 -179.801 -179.429 0.6131 -179.375 0.5789 0.7703 -179.2758 28.1009 -151.8839 -153.0193 26.9959 -179.9745 0.4029 0.0098 -179.6129 179.9771 2.6473 -0.0071 -177.337 -0.0028 -179.906 179.6314 -0.2718 -0.0024 -179.4531 177.4911 -1.9596 -0.0064 -179.955 179.8945 -0.0541 0.0091 179.9577 179.4326 -0.6188 179.9406 -0.0117 -0.0081 -179.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 16560 LenP2D= 51160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.04D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00226 0.00235 0.00247 0.00293 0.00492 0.00617 0.00979 0.01070 0.01374 0.01438 0.01504 0.01621 0.01705 0.01724 0.01898 0.01938 0.02017 0.02038 0.02046 0.02090 0.02154 0.02157 0.02158 0.02199 0.02203 0.02204 0.02223 0.02251 0.02290 0.02357 0.02859 0.03240 0.04233 0.04798 0.05040 0.05074 0.05104 0.05141 0.05218 0.05254 0.05277 0.05382 0.05406 0.05499 0.05506 0.05565 0.05577 0.06887 0.07298 0.08071 0.08336 0.08344 0.10240 0.12661 0.12925 0.13571 0.15172 0.15579 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16050 0.16078 0.16447 0.17226 0.20825 0.22022 0.22390 0.22896 0.23203 0.23655 0.24075 0.24123 0.24717 0.24879 0.24997 0.25110 0.25750 0.26919 0.27293 0.27494 0.27874 0.28036 0.28085 0.28110 0.28624 0.28972 0.30071 0.33853 0.33930 0.33976 0.33986 0.34007 0.34056 0.34067 0.34075 0.34083 0.34097 0.34114 0.34139 0.34186 0.34196 0.34222 0.34287 0.34529 0.35076 0.35140 0.35173 0.35227 0.35293 0.35423 0.35770 0.38161 0.39159 0.40478 0.42146 0.42540 0.43315 0.43667 0.44076 0.45174 0.45788 0.46125 0.46353 0.46746 0.47418 0.48678 0.49961 0.51026 0.52293 0.54596 0.88290 0.88680 RFO step: Lambda=-3.90320359D-07. 1 2 0.00124418 0.00000083 0.00000051 0.00000013 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 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 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2.08883 2.08680 2.09137 2.08870 2.08839 2.09104 2.09143 2.08820 2.08764 2.08864 2.08694 2.09147 2.67445 2.07529 2.65579 2.07041 2.67986 2.06111 2.85618 2.68257 2.68582 2.65546 2.06782 2.66151 2.07253 2.68303 2.06861 2.67972 2.06589 2.81073 1.89700 2.24494 2.00602 2.03124 1.92074 1.92020 1.87834 1.90254 1.94763 1.89416 1.92827 1.91810 1.87873 1.90215 1.94204 1.89418 1.96596 1.89498 1.90258 1.92333 1.91424 1.85955 1.96676 1.89517 1.90478 1.92296 1.91299 1.85788 2.14440 2.06891 2.06954 2.15246 2.07210 2.05826 1.93552 1.94965 1.92417 1.87455 1.88743 1.89044 1.93955 1.96464 1.91178 1.88759 1.88744 1.87001 1.92416 1.93477 1.94913 1.88762 1.89052 1.87562 1.93815 1.96326 1.91271 1.88532 1.88845 1.87335 2.13906 2.07577 2.06833 2.15522 2.07668 2.05127 2.04789 2.15632 2.07894 2.06505 2.12408 2.09404 2.16117 2.11271 2.00920 2.04394 2.15862 2.08001 2.10346 2.06086 2.11882 2.10336 2.11044 2.06838 2.09522 2.11590 2.07207 2.09274 2.10921 2.08118 2.09127 2.06476 2.12711 2.12202 1.96435 2.19681 -0.00284 3.13993 -3.11740 0.03196 -0.02593 3.12344 0.05803 -3.09892 -3.03283 0.09340 -0.81076 -2.94586 1.31815 1.28592 -0.84918 -2.86836 -2.93654 1.21155 -0.80763 0.29787 -2.87193 -1.80946 1.30393 2.38190 -0.78790 -3.13854 -1.04808 1.05478 -1.03088 1.05958 -3.12074 1.09371 -3.09901 -0.99615 1.17222 -2.99069 -0.91220 -0.93674 1.18353 -3.02116 -3.03349 -0.91322 1.16527 -0.76779 -2.90308 1.36162 1.33185 -0.80343 -2.82192 -2.89151 1.25640 -0.76209 0.25594 -2.91484 -1.85323 1.25916 2.34183 -0.82896 1.07790 -3.11567 -1.02471 -3.08989 -1.00028 1.09068 -0.97233 1.11728 -3.07495 1.16907 -2.99876 -0.91632 -0.94605 1.16930 -3.03144 -3.03891 -0.92355 1.15889 1.09947 -3.06415 -1.02531 -3.06467 -0.94509 1.09374 -1.02284 1.09673 3.13557 -0.03026 3.14032 3.13955 0.02694 -3.13308 0.01656 -0.01846 3.13118 -3.13431 0.01363 -0.02033 3.12761 -3.13269 0.00149 0.00089 3.13507 0.00351 -3.13090 3.13884 0.00443 3.13987 -0.00877 0.00618 3.14072 0.38636 -2.71712 -2.74034 0.43937 -3.13099 0.00094 -0.02572 3.10621 3.12385 0.03124 0.02111 -3.07150 0.01071 -3.13287 -3.12090 0.01871 -0.00152 -3.13232 3.09225 -0.03854 0.00917 3.14136 -3.13049 0.00170 -0.01372 3.13762 3.11724 -0.01460 -3.13630 0.00653 -0.00431 3.13851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000029 0.006044 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 19 26 51 26 17 19 46 7 9 11 12 8 10 13 14 8 27 28 29 30 10 15 16 31 32 33 34 35 36 37 38 39 40 41 42 17 43 18 44 18 45 20 21 22 23 47 24 48 25 49 25 50 26 1.2708 1.4055 0.9945 1.2543 1.4258 1.3927 1.0224 1.5551 1.5466 1.5596 1.5557 1.5551 1.5448 1.56 1.5563 1.5363 1.1079 1.1083 1.1078 1.1081 1.4306 1.4158 1.4205 1.1053 1.1043 1.1067 1.1053 1.1051 1.1065 1.1067 1.105 1.1047 1.1052 1.1044 1.1067 1.4152 1.0982 1.4053 1.0956 1.4181 1.0907 1.5112 1.4195 1.4212 1.4052 1.0942 1.4084 1.0967 1.4198 1.0946 1.418 1.0932 1.4872 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 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 26 17 17 19 7 7 7 9 9 11 8 8 8 10 10 13 5 5 5 8 8 27 6 6 6 7 7 29 5 5 10 6 6 9 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 6 6 6 40 40 41 9 9 17 10 10 18 4 4 15 16 16 17 1 1 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 51 19 46 46 9 11 12 11 12 12 10 13 14 13 14 14 8 27 28 27 28 28 7 29 30 29 30 30 10 15 15 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 18 44 44 15 18 18 17 45 45 4 20 20 21 22 22 23 47 47 24 48 48 25 49 49 25 50 50 24 26 26 3 25 25 108.6761 128.6309 114.9297 116.3828 110.0516 110.0105 107.6164 109.023 111.5961 108.5182 110.4829 109.8893 107.6474 108.9934 111.2666 108.5294 112.6483 108.5783 109.0085 110.1897 109.6804 106.54 112.6868 108.5864 109.138 110.1698 109.6154 106.4433 122.8626 118.5457 118.5717 123.3282 118.7134 117.9379 110.9055 111.7088 110.2402 107.404 108.1432 108.308 111.1371 112.5612 109.5427 108.1499 108.1396 107.1362 110.2419 110.8648 111.6727 108.1516 108.3131 107.4692 111.0583 112.4818 109.593 108.0172 108.1982 107.3314 122.557 118.9388 118.5027 123.4779 118.9853 117.5358 117.344 123.5358 119.1187 118.3199 121.6936 119.9851 123.8273 121.042 115.1248 117.1297 123.6415 119.1932 120.5068 118.0828 121.408 120.5061 120.9036 118.5322 120.0483 121.234 118.7176 119.9004 120.8524 119.2444 119.8274 118.3031 121.8672 121.5843 112.5416 125.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 51 51 19 19 46 46 17 17 46 46 9 9 9 11 11 11 12 12 12 7 7 11 11 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 8 8 13 13 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 5 5 5 27 27 27 28 28 28 5 5 15 15 5 5 10 10 6 6 9 9 9 9 43 43 10 10 44 44 4 4 15 15 1 1 4 4 19 19 22 22 19 19 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 24 2 2 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 25 25 25 26 26 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 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 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 3 25 15 18 15 18 1 20 1 20 8 27 28 8 27 28 8 27 28 10 15 10 15 10 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 30 7 29 30 7 29 30 9 16 9 16 9 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 29 30 6 29 30 6 29 30 6 16 6 16 17 43 17 43 18 44 18 44 4 18 4 18 17 45 17 45 16 45 16 45 21 22 21 22 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 26 24 26 23 26 23 26 2 3 2 -0.1407 179.8792 -178.6756 1.7698 -1.5383 178.9071 3.365 -177.5172 -173.7371 5.3806 -46.441 -168.7693 75.5441 73.7043 -48.6241 -164.3106 -168.2431 69.4286 -46.258 17.0675 -164.5822 -103.6734 74.6769 136.4723 -45.1775 -179.8377 -60.0557 60.4189 -59.0717 60.7104 -178.8151 62.6683 -177.5497 -57.0752 67.2544 -171.2605 -52.1799 -53.5822 67.9029 -173.0165 -173.7336 -52.2485 66.8321 -43.9988 -166.333 78.0211 76.3063 -46.0279 -161.6739 -165.6767 71.989 -43.6569 14.6886 -166.9951 -106.1518 72.1645 134.2039 -47.4798 61.7534 -178.5177 -58.7048 -177.0433 -57.3144 62.4985 -55.7159 64.013 -176.1741 67.041 -171.7581 -52.449 -54.148 67.053 -173.638 -174.0677 -52.8667 66.4423 62.9845 -175.5765 -58.7654 -175.5991 -54.16 62.651 -58.6201 62.8189 179.63 -1.7558 179.9157 179.8943 1.5658 -179.5044 0.952 -1.0823 179.3741 -179.5863 0.787 -1.1787 179.1946 -179.4731 0.1019 0.0724 179.6474 0.2069 -179.369 179.8386 0.2627 179.8948 -0.5218 0.3477 179.9311 22.2453 -155.5631 -156.8993 25.2923 -179.3885 0.061 -1.4784 177.9711 178.9787 1.7924 1.213 -175.9733 0.6178 -179.4948 -178.8131 1.0742 -0.0887 -179.4664 177.1634 -2.2143 0.5229 179.9885 -179.3673 0.0983 -0.7854 179.7687 178.6024 -0.8436 -179.6669 0.3541 -0.2128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.07890 -0.01241 0.01264 0.00693 0.54733 -0.48991 0.16414 -0.00242 0.00059 -0.00234 -0.00645 0.00043 0.00073 -0.00139 0.00206 0.00561 -0.00200 -0.00035 -0.00112 0.00021 0.00428 -0.00026 0.00176 -0.01041 0.00044 0.00026 -0.00049 0.00086 0.00001 0.00080 -0.02807 0.01484 -0.00156 0.00043 -0.00002 -0.00003 -0.00004 -0.00168 0.00054 -0.00001 0.00127 0.00005 0.00048 0.00057 0.00015 0.00032 0.00007 0.00005 0.00003 0.00001 0.00011 0.00009 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00672 -0.00018 0.00958 0.00028 -0.00641 -0.00162 -0.00432 -0.00406 -0.01262 0.00417 0.01102 0.00020 0.00963 -0.04647 -0.00206 -0.00249 0.04216 0.00680 -0.00842 0.02686 0.05948 0.01743 0.03488 -0.00775 -0.03866 -0.03673 -0.02296 0.01789 0.00536 0.00075 0.02438 -0.01012 -0.03941 0.00908 0.01400 0.00050 -0.02585 0.00321 0.00196 0.00212 -0.00239 -0.01047 -0.02853 0.05662 -0.02073 -0.01029 0.01146 -0.01723 -0.05650 -0.00333 0.01284 -0.00728 -0.01583 0.00005 0.00187 -0.00205 -0.00009 0.00075 -0.00035 0.00169 -0.00164 0.00060 -0.00172 0.00117 0.02703 -0.00049 0.00512 0.00155 -0.00004 -0.00419 -0.00207 -0.00089 -0.00444 -0.11230 1.38055 0.12983 -0.04077 -0.11215 0.07979 0.03530 -0.04105 0.01499 -0.02815 0.00537 -0.01401 -0.02181 0.05170 -0.00485 -0.01584 0.04272 -0.42997 -0.21307 -0.25156 -0.04686 -0.16749 -0.45566 0.03123 0.61783 -0.20995 0.17058 0.01750 0.13297 0.00751 0.02776 0.08069 -0.18201 -0.17894 -0.00813 0.05239 0.09036 -0.03380 -0.12182 -0.10970 -0.24420 0.09991 -0.00595 -0.00113 0.05988 0.06147 0.07661 0.09184 -0.12656 0.31383 0.54434 0.12965 0.25868 -0.03904 -0.12799 0.00426 -0.17617 0.03884 -0.00843 -0.08316 -0.23059 -0.13192 -0.00074 -0.15362 0.05781 -0.15054 0.19239 0.03430 -0.17832 0.03598 -0.17653 0.09057 -0.07850 -0.06659 -0.05218 -0.08103 0.21828 -0.24977 0.18895 -0.00241 0.01919 -0.09147 -0.08175 0.07773 0.10502 -0.00286 -0.11253 -0.25356 -0.45689 0.17903 -0.00579 -0.05384 0.26530 0.01142 0.00830 0.12498 -0.00545 0.10430 -0.10303 -0.12383 0.07561 0.04828 0.05310 -0.10418 0.05690 0.01837 -0.01267 0.02293 -0.04381 0.06509 -0.15399 0.00175 -0.01575 0.04420 -0.08199 -0.08499 0.03733 -0.05917 0.06340 0.43211 -0.11469 0.03882 0.09799 -0.11628 0.31180 0.28441 -0.52170 -0.13886 -1.68931 -0.12345 0.04955 -0.11514 -0.11829 -0.10912 0.19785 0.14989 0.03880 0.47853 -0.18430 -0.40154 0.44596 -0.12957 0.15960 -0.07993 -0.45929 -0.39612 -0.41705 -0.20025 0.24263 -0.18600 -0.81141 -0.07207 -0.00542 -0.12179 0.08574 -0.04910 0.05415 0.00179 -0.07716 -0.23674 0.18631 -0.19542 0.08780 0.06734 -0.18386 -0.22151 -0.35884 -0.08890 -0.13057 -0.12999 0.00312 0.02591 0.03656 0.02026 0.00948 -0.20275 -0.05923 -0.01630 0.05468 -0.05248 0.00147 0.00271 -0.14886 0.32680 -0.14895 -0.01718 -0.00111 0.05757 0.04589 -0.00544 0.00977 0.01386 -0.02082 -0.05904 0.01959 0.00350 0.01049 -0.00176 -0.02451 0.00003 -0.00289 0.01552 -0.00301 0.00258 0.00346 0.02503 0.00365 0.00223 -0.00827 -0.00443 0.00354 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 28 H 1S 2S 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 1 -2.3359 4.4388 0.1518 5.0182 -153.2623 -149.3435 -157.2254 14.1184 4.1987 2.5400 0.0148 3.9336 -3.9483 14.1184 4.1987 2.5400 -60.3513 0.6046 -0.0787 56.9773 109.5131 48.0869 32.6616 -4.9732 -3.1154 16.8113 -19011.3976 -2304.4576 -582.5223 1047.9760 460.3388 91.4925 7.0876 -2.3751 3.9506 -3065.3883 -3236.5681 -494.0639 67.1347 -18.8325 -5.8343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:13,14,11,12,21,22,23,24,18,16,8,7,15,20,25,17,10,9,19,26,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:51O1OO1NCCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s9;s10;s4s15;s16s17;s1s4;s19;s20;s20;s21;s22;s23s24;s2s3s25;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s4;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5335748 0.0671894 0.0616640 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= 292 292 292 292 292 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 21321 NPrTT= 108501 LenC2= 16435 LenP2D= 50580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.71292952717 -1131.90684912119 -0.193919594025 -1132.01901967830 -0.112170557108 -1131.13409074566 0.884928932644 -1132.23933469327 -1.105243947618 -1132.30783596214 -0.068501268868 -1132.31379260677 -0.005956644625 -1132.31435667430 -0.000564067529 -1132.31443277603 -0.000076101737 -1132.31443936549 -0.000006589461 -1132.31466569391 -0.000226328415 -1132.31468254122 -0.000016847311 -1132.31467908473 0.000003456487 -1132.31468290550 -0.000003820764 -1132.31468305476 -0.000000149261 -1132.31468305712 -0.000000002357 -1132.31468305725 -0.000000000138 -1132.31468305728 -0.000000000024 -1132.31468305729 -0.000000000010 -1132.31468306 19 1.128139172958e+03 -7.021629358142e+03 2.569272215036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -9.19018051e-01 1.74633964e+00 5.97091429e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 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 -0.021828476 -0.059933558 0.003079733 -0.006724013 0.027936098 0.011823134 0.026081441 -0.016926395 -0.010719575 0.014165627 0.001871235 -0.001931007 -0.001325521 0.008852496 0.002600613 -0.007324805 -0.004154181 -0.003130921 -0.000262665 -0.002208440 -0.001299370 0.001221709 0.001449164 0.001469283 0.002199587 0.003188258 0.000349528 -0.008756305 -0.003259959 -0.000546257 0.000302669 0.000096635 -0.004107989 0.004100905 -0.001132114 0.001168319 -0.000179608 -0.000287609 0.004118047 0.003812447 -0.002480151 -0.000554299 -0.008156043 0.008937012 -0.000853249 -0.004702436 0.007007171 -0.000502108 0.005250275 -0.004464477 0.000299979 -0.018766199 -0.030304777 0.003862900 0.009196121 0.044330779 -0.002090135 -0.038457738 0.003505523 -0.002472098 0.021209137 -0.013568468 -0.008400459 0.017346402 0.022587151 0.006780930 0.002078364 -0.016013693 -0.006150696 -0.012178652 0.014562030 0.008458779 -0.000110443 0.005755622 0.001950562 -0.001326049 -0.005852521 -0.002033341 -0.000589777 0.007071692 -0.002332370 0.001723185 -0.000489667 0.007243136 -0.005699336 -0.004134098 0.002082290 0.001840621 -0.001101877 -0.007160062 0.006210746 0.000758541 -0.000454604 -0.002145560 -0.004511156 -0.003622809 -0.004534188 0.005492503 0.000444823 -0.000018568 -0.002377925 0.005510118 0.006546283 0.001980824 -0.001994316 -0.005243339 0.003784710 -0.001353526 -0.007280747 -0.000539435 -0.000798915 0.003847205 -0.004923410 0.000636629 0.001563316 0.004765904 0.003714186 0.002135735 0.001468524 -0.005533905 0.002924583 -0.005591066 0.002077209 -0.006510317 0.001296758 0.000978003 0.001573964 0.007067266 0.000297036 -0.003781493 -0.004158924 -0.000560819 0.011494314 0.000187607 0.000096762 0.006831385 0.002294714 -0.001570090 -0.006152998 -0.003875014 0.000571406 -0.006411102 0.001312046 0.002605022 0.006986640 0.000566316 -0.001092477 0.007518694 0.002963363 0.000150036 0.010305024 0.001198972 -0.001103065 0.059933558 0.010065051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.33701872254 -1132.33704723043 -0.000028507898 -1132.33704711258 0.000000117851 -1132.33704734748 -0.000000234896 -1132.33704739207 -0.000000044592 -1132.33704740835 -0.000000016282 -1132.33704740893 -0.000000000574 -1132.33704740895 -0.000000000020 -1132.33704740891 0.000000000039 -1132.33704741 9 1.126618519498e+03 -6.960296737582e+03 2.539469030824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818039 -18.772972 -18.744001 -14.051588 -10.046171 -10.015249 -9.954168 -9.944069 -9.943676 -9.936208 -9.933306 -9.929389 -9.925239 -9.920855 -9.917223 -9.913652 -9.907659 -9.906168 -9.899280 -9.897315 -9.891427 -9.889930 -9.887689 -9.886053 -9.882332 -9.882182 -1.022991 -0.957643 -0.942449 -0.870828 -0.806311 -0.789894 -0.748708 -0.734888 -0.725130 -0.700915 -0.675443 -0.669912 -0.649717 -0.628506 -0.619682 -0.614514 -0.588801 -0.572566 -0.567651 -0.563964 -0.550680 -0.529255 -0.506733 -0.501803 -0.487458 -0.468933 -0.450858 -0.435651 -0.427388 -0.420660 -0.416842 -0.410380 -0.408196 -0.406797 -0.397690 -0.397165 -0.389340 -0.384939 -0.382782 -0.376843 -0.371220 -0.363528 -0.359122 -0.352413 -0.347322 -0.345705 -0.341345 -0.339719 -0.337677 -0.326824 -0.324048 -0.321213 -0.317806 -0.315186 -0.299926 -0.296045 -0.295672 -0.283823 -0.275516 -0.263977 -0.262448 -0.261048 -0.252101 -0.249168 -0.242188 -0.218977 -0.212314 -0.193652 -0.111160 -0.061384 -0.053015 -0.037476 -0.017514 0.021402 0.032531 0.040779 0.069206 0.081359 0.086079 0.093075 0.093932 0.098897 0.104833 0.111159 0.113606 0.117655 0.124228 0.129293 0.133019 0.137553 0.141708 0.142622 0.145940 0.147085 0.151993 0.153944 0.155300 0.161399 0.164761 0.173403 0.177866 0.179856 0.182050 0.183779 0.187340 0.194664 0.197484 0.199259 0.203143 0.207266 0.213639 0.217327 0.221598 0.222866 0.227217 0.242119 0.245835 0.252012 0.256225 0.257689 0.261091 0.264078 0.270716 0.273728 0.280040 0.286881 0.289458 0.299299 0.299699 0.306946 0.311160 0.312725 0.319383 0.327003 0.331940 0.334625 0.338121 0.345158 0.345953 0.352928 0.354627 0.359155 0.365748 0.372844 0.376488 0.379131 0.382132 0.388045 0.390876 0.395935 0.397459 0.401620 0.406858 0.410672 0.413676 0.415366 0.420404 0.420956 0.424382 0.429995 0.434434 0.437252 0.452240 0.453478 0.455116 0.472660 0.481193 0.484732 0.495298 0.495843 0.513935 0.515137 0.521961 0.531682 0.534146 0.550557 0.565663 0.577595 0.581015 0.586333 0.603187 0.606518 0.616409 0.620565 0.633747 0.637990 0.646623 0.650313 0.654283 0.676446 0.685304 0.696736 0.704324 0.719963 0.733229 0.740354 0.750594 0.769586 0.782883 0.790201 0.801946 0.822258 0.829022 0.840049 0.842515 0.867903 0.877379 0.893035 0.911778 0.922253 0.933502 0.940954 0.943376 0.951588 0.958546 0.962020 0.979255 0.990729 1.001391 1.025728 1.033602 1.038628 1.041166 1.064214 1.075014 1.082438 1.084216 1.096974 1.109918 1.113593 1.132411 1.140997 1.151561 1.155717 1.168281 1.177209 1.185626 1.194339 1.208785 1.210369 1.230537 1.255161 1.270313 1.291359 1.300768 1.312397 1.316991 1.347232 1.365959 1.392469 1.421375 1.456017 1.462574 1.486092 1.503426 1.569645 1.710339 1.721962 22.259228 22.349255 22.453364 22.511957 22.541474 22.554233 22.590541 22.603594 22.605267 22.624279 22.632872 22.634500 22.646816 22.650178 22.690711 22.712096 22.719634 22.728266 22.749028 22.761338 22.767326 22.818717 31.501403 41.451553 41.534832 41.557490 29.116235 29.117137 29.117300 22.044380 15.956723 15.956644 15.955849 15.954000 15.953787 15.954368 15.954294 15.954179 15.954037 15.959474 15.959540 15.953953 15.953874 15.952412 15.953384 15.953440 15.956766 15.956642 15.956217 15.956225 15.956209 15.956255 2.506761 2.432258 2.848845 2.120918 1.523166 1.425789 1.471394 1.376262 1.651019 1.624879 1.660498 1.578567 1.398031 1.729107 1.326220 1.339701 1.668306 1.474239 1.430215 1.515798 1.678615 1.537161 1.252625 1.362466 1.505166 1.592223 1.438517 1.698081 1.171095 1.232734 1.418570 1.963314 1.346467 1.333315 1.127445 1.226411 1.320726 1.093568 1.140445 1.267849 1.772475 1.260966 1.335239 1.779506 1.132984 1.237454 1.097740 1.337701 1.720096 1.257007 1.136473 1.408778 1.308956 1.112130 1.266585 1.315491 1.320199 2.347461 1.241651 1.442100 1.472838 1.446658 1.280281 1.449771 2.465353 1.228691 2.369548 1.543039 1.808709 1.438098 1.923996 1.413452 1.777899 2.068350 1.582223 1.342190 1.115407 1.129981 1.304642 1.603720 1.282148 1.780858 1.128982 1.122029 1.164762 1.101271 1.202386 1.103541 2.130667 1.164333 1.770570 1.497084 1.474327 1.131459 1.589901 1.114486 1.140032 1.665756 1.385999 1.263823 1.235258 1.356800 1.348707 1.064346 1.395331 1.166439 1.240406 1.229286 1.153427 1.214051 1.202560 1.549887 1.566120 1.647994 1.579449 1.346166 1.643161 1.623174 1.282767 1.399608 1.541429 1.402123 1.518491 1.460122 1.547707 1.764436 1.607974 1.736594 1.770893 1.672286 1.224589 1.304066 1.446628 1.578693 1.719156 1.824164 1.756642 1.433985 1.421500 2.042169 1.886743 1.707623 1.806740 2.051407 1.759531 1.771114 1.866787 1.794787 1.929478 2.041451 1.901820 2.116176 2.183193 2.088920 2.253411 2.004138 1.759670 1.703738 1.593142 2.004125 2.214095 2.131543 2.133961 2.374966 2.390049 1.934671 1.954447 2.141869 1.854182 2.592124 1.889933 2.403834 1.911631 2.055493 2.256994 1.954465 2.325824 2.091191 2.274237 1.955351 2.292093 3.399534 2.556838 2.787599 3.005922 2.384722 2.533197 2.331674 1.992546 2.228085 2.216347 2.263142 2.427648 2.107659 2.231178 2.142423 2.377891 2.410494 2.482404 2.534681 2.260880 3.046643 2.401792 2.583050 2.573088 2.829243 2.867528 2.796582 2.946501 2.827302 2.954995 2.826069 2.928238 2.992211 2.989038 2.973370 2.875452 2.887026 2.942135 2.852805 2.886735 3.019263 3.017394 2.953260 2.670930 2.679721 2.790703 2.684225 2.674696 2.782714 2.666723 2.576187 2.839037 2.724879 2.726079 2.752192 2.788673 2.778002 2.752168 2.841261 2.922657 2.770943 2.692055 2.952532 2.744675 2.692283 2.868275 3.134124 2.883361 2.936057 3.556187 2.944139 3.556271 2.954200 3.348226 4.834455 5.133995 5.085311 57.411973 57.410638 57.409377 57.403973 57.410900 57.407642 57.404648 57.395286 57.399535 57.411226 57.398186 57.399382 57.389566 57.398960 57.398278 57.398862 57.393329 57.403638 57.396831 57.385117 57.395285 57.387537 80.071857 105.853817 105.841433 105.844351 1.126618519498D+03 PT6201.600S 2017-07-31T18:19:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|28 H 1S|2S|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 1.13243 0.85924 0.96977 0.84910 1.33137 1.06035 1.01937 0.42904 0.20353 0.37017 1.13227 0.85947 0.94861 0.87233 1.13518 1.09426 1.25255 0.34220 0.30265 0.49096 1.13249 0.85919 0.97332 0.84972 1.15034 1.20579 1.03543 0.28265 0.39205 0.36026 1.15910 0.83111 0.82163 0.75030 0.98131 0.99477 1.16129 0.14245 0.16551 0.47442 1.17433 0.81388 0.72151 0.53854 0.87066 0.85823 0.85912 0.05676 -0.03777 -0.04841 1.17433 0.81389 0.72207 0.53382 0.85759 0.87092 0.85878 0.02411 -0.00869 -0.04856 1.17425 0.81410 0.72062 0.64979 0.86875 0.89655 0.91409 0.11674 0.16267 0.19695 1.17425 0.81410 0.72059 0.64953 0.90137 0.86683 0.91105 0.21582 0.06856 0.19327 1.17437 0.81369 0.74884 0.48110 0.91330 0.91151 0.76503 -0.17264 -0.22217 0.20619 1.17436 0.81371 0.74793 0.48260 0.90735 0.91530 0.77352 -0.09532 -0.27283 0.21192 1.17424 0.81421 0.72666 0.70003 0.92486 0.91757 0.87368 0.23310 0.24957 0.14767 1.17425 0.81420 0.72654 0.70747 0.91829 0.89318 0.90311 0.20973 0.20248 0.20974 1.17424 0.81421 0.72661 0.70033 0.91904 0.92243 0.87460 0.23435 0.24886 0.14903 1.17425 0.81421 0.72634 0.70808 0.91919 0.89366 0.90213 0.22551 0.18542 0.20945 1.17424 0.81389 0.73972 0.58309 0.93214 0.91966 0.81310 0.23996 0.21464 0.27656 1.17434 0.81388 0.74970 0.56573 0.93391 0.94060 0.75831 0.09375 0.16049 0.25201 1.17428 0.81394 0.76455 0.26366 0.82576 0.97350 0.82247 -0.10517 -0.23600 0.19083 1.17426 0.81395 0.74635 0.57832 0.94630 0.94384 0.77422 0.06975 0.14617 0.23652 1.17442 0.81393 0.78805 0.22584 0.90972 0.86293 0.76074 0.10881 0.06792 0.16732 1.17430 0.81375 0.76162 0.42175 0.92258 0.91968 0.79917 -0.06335 -0.18745 0.12939 1.17433 0.81396 0.75332 0.55129 0.92217 0.93886 0.78024 0.02793 0.18984 0.20808 1.17430 0.81395 0.74848 0.55028 0.94039 0.91061 0.80221 0.14318 0.08257 0.21955 1.17437 0.81395 0.75483 0.56263 0.95029 0.90966 0.76460 0.13137 0.10289 0.20193 1.17436 0.81393 0.75364 0.56004 0.92484 0.93522 0.76567 0.01453 0.19928 0.20689 1.17427 0.81392 0.75996 0.39102 0.90212 0.92407 0.82633 -0.07726 -0.13241 0.16132 1.17453 0.81383 0.80811 0.17904 0.94134 0.79608 0.75105 0.14839 0.11413 0.16029 0.51887 0.27282 0.51974 0.26123 0.51886 0.27322 0.51989 0.26147 0.51606 0.26655 0.51592 0.25058 0.51587 0.26462 0.51437 0.25706 0.51844 0.27504 0.51471 0.26397 0.51609 0.26617 0.51554 0.26066 0.51623 0.25458 0.51454 0.25920 0.51761 0.26783 0.51491 0.26767 0.52170 0.25385 0.52181 0.23968 0.51147 0.17532 0.50049 0.18876 0.51330 0.20412 0.52177 0.24400 0.51395 0.20671 0.51530 0.20492 0.47583 0.13448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 -0.224373 -0.430482 -0.241245 -0.481889 0.193150 0.201729 -0.514512 -0.515373 0.380773 0.341472 -0.761596 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0.49774 0.19047 0.50879 0.21017 0.51639 0.26040 0.50962 0.21461 0.51109 0.21199 0.47179 0.14096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 -0.259093 -0.441070 -0.243514 -0.479849 0.174957 0.179321 -0.492680 -0.490975 0.370031 0.339895 -0.743524 -0.743715 -0.744871 -0.741702 -0.697671 -0.396734 0.511848 -0.435490 0.122952 0.268905 -0.341635 -0.349665 -0.353454 -0.338504 0.263350 0.111653 0.202085 0.208624 0.201693 0.209384 0.218527 0.229496 0.214181 0.226220 0.202914 0.216757 0.212988 0.224929 0.225099 0.223995 0.211877 0.212871 0.215127 0.229873 0.308598 0.311793 0.281046 0.223206 0.275768 0.276929 0.387250 0.00000 -1.07321233e+00 1.77960429e+00 1.44889166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7278 4.5233 0.3683 5.2950 -151.8677 -151.3193 -158.1605 13.6636 4.2151 1.9286 1.9148 2.4632 -4.3780 13.6636 4.2151 1.9286 -57.0219 1.6720 1.6050 46.0016 102.7564 46.6670 29.9286 -4.4182 -0.1961 14.9620 -19459.5115 -2370.4527 -592.7999 988.8458 433.6775 -3.5784 -8.1516 -20.6407 -4.6020 -3214.8780 -3356.7112 -506.6289 64.0681 -20.3789 -34.9919 0 -1132.3370474 5.659E-9 4.845E-5 1.4235855,1.8313499,-3.2549355,10.1585264,3.1338183,1.433902 C01 [X(C22H25N1O3)] -1.0732123 1.7796043 0.1448892 @ -0.000017959 0.000014721 0.000018995 -0.000045565 -0.000127044 -0.000069266 0.000114939 -0.000084206 -0.000076904 0.000008444 0.000104128 0.000008101 -0.000015565 0.000071656 0.000029312 -0.000066136 -0.000037855 -0.000035011 -0.000012220 0.000051255 0.000047150 -0.000033974 -0.000032587 -0.000037720 0.000086816 0.000021632 -0.000057057 0.000009902 -0.000106927 0.000052581 -0.000019192 -0.000030348 -0.000037114 0.000041366 0.000004478 -0.000011299 -0.000007384 0.000032012 0.000019355 0.000011769 -0.000017519 0.000035812 -0.000069160 0.000032052 -0.000007375 -0.000018701 0.000103792 -0.000016149 0.000035768 -0.000109199 -0.000001109 -0.000044464 -0.000057158 0.000010372 -0.000072970 -0.000189756 -0.000091965 -0.000075792 0.000114257 0.000038046 0.000019878 0.000009328 0.000005970 0.000132383 -0.000003614 -0.000017321 0.000040650 -0.000008718 -0.000011910 -0.000080466 0.000012030 0.000017260 -0.000093150 -0.000051662 -0.000039107 0.000008904 0.000220513 0.000159381 0.000007992 0.000018433 -0.000002029 0.000006348 -0.000012223 -0.000002026 -0.000014180 -0.000012745 0.000006231 0.000022198 0.000003468 -0.000014022 0.000027601 -0.000001106 0.000001188 0.000001059 -0.000012726 0.000004793 -0.000001835 0.000024761 -0.000003374 -0.000007524 -0.000020266 0.000010048 0.000006632 -0.000007480 0.000005249 -0.000025303 0.000009807 -0.000012150 -0.000022705 -0.000010927 0.000000067 0.000030670 -0.000018716 -0.000000696 0.000007805 -0.000005469 0.000006824 0.000006306 0.000020573 -0.000006885 0.000001429 0.000003601 -0.000001463 -0.000024602 0.000004430 0.000008457 0.000000660 0.000025822 0.000013534 0.000003468 -0.000012436 -0.000000403 0.000032109 0.000011035 0.000015573 0.000020128 -0.000017965 0.000019296 -0.000000219 -0.000020798 -0.000001457 -0.000010883 0.000047739 0.000018591 0.000008457 -0.000004714 -0.000002916 0.000010321 0.000008295 0.000000883 0.000075945 0.000044345 0.000003660 326.24029999999976 AuxInfo=1/0/N:13,14,11,12,21,22,23,24,18,16,8,7,15,20,25,17,10,9,19,26,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:51O1OO1NCCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s9;s10;s4s15;s16s17;s1s4;s19;s20;s20;s21;s22;s23s24;s2s3s25;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s4;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000108143 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:13,14,11,12,21,22,23,24,18,16,8,7,15,20,25,17,10,9,19,26,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:51O1OO1NCCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s9;s10;s4s15;s16s17;s1s4;s19;s20;s20;s21;s22;s23s24;s2s3s25;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s4;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12069.inp" -scrdir="/scratch/" chk=000108143-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 000108143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000055 0.027686 0.008586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.8721645509 310 724 310 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C22H25NO3 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 0 326.24029999999976 AuxInfo=1/0/N:13,14,11,12,21,22,23,24,18,16,8,7,15,20,25,17,10,9,19,26,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:51O1OO1NCCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s9;s10;s4s15;s16s17;s1s4;s19;s20;s20;s21;s22;s23s24;s2s3s25;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s4;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5335748 0.0671894 0.0616640 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= 21321 NPrTT= 108501 LenC2= 16435 LenP2D= 50580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.75342622862 -1131.92745134075 -0.174025112133 -1131.99110481313 -0.063653472378 -1131.26737621518 0.723728597948 -1132.28581200164 -1.018435786461 -1132.32485658464 -0.039044582994 -1132.33574989534 -0.010893310699 -1132.33662742694 -0.000877531603 -1132.33672547187 -0.000098044934 -1132.33676035341 -0.000034881538 -1132.33702481413 -0.000264460718 -1132.33704010564 -0.000015291511 -1132.33703568429 0.000004421349 -1132.33704047677 -0.000004792476 -1132.33704069822 -0.000000221452 -1132.33704070113 -0.000000002910 -1132.33704070143 -0.000000000302 -1132.33704070149 -0.000000000062 -1132.33704070153 -0.000000000039 -1132.33704070 19 1.126618542833e+03 -6.960296729550e+03 2.539468981464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523272 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= 640000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 9.89D+02 1.84D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.14D+02 2.23D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 8.07D-01 1.47D-01. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 6.78D-04 3.26D-03. 89 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.13D-07 4.93D-05. 11 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.26D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 5.70D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.165 -6.746 253.108 -7.459 -10.594 149.320 706.160 9.952 529.380 -25.086 -34.197 251.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8006.900S 2017-07-31T18:53:15.000+02:00 -18.81804 -18.77297 -18.74400 -14.05159 -10.04617 -10.01525 -9.95417 -9.94407 -9.94368 -9.93621 -9.93330 -9.92939 -9.92524 -9.92085 -9.91722 -9.91365 -9.90766 -9.90617 -9.89928 -9.89732 -9.89142 -9.88993 -9.88769 -9.88605 -9.88234 -9.88218 -1.02299 -0.95764 -0.94245 -0.87083 -0.80631 -0.78989 -0.74871 -0.73489 -0.72513 -0.70091 -0.67544 -0.66991 -0.64972 -0.62851 -0.61968 -0.61452 -0.58880 -0.57257 -0.56765 -0.56396 -0.55068 -0.52925 -0.50673 -0.50180 -0.48746 -0.46893 -0.45086 -0.43565 -0.42739 -0.42066 -0.41684 -0.41038 -0.40820 -0.40680 -0.39769 -0.39716 -0.38934 -0.38494 -0.38278 -0.37684 -0.37122 -0.36353 -0.35912 -0.35241 -0.34732 -0.34571 -0.34134 -0.33972 -0.33768 -0.32683 -0.32405 -0.32121 -0.31781 -0.31519 -0.29993 -0.29605 -0.29567 -0.28382 -0.27552 -0.26398 -0.26245 -0.26105 -0.25210 -0.24917 -0.24219 -0.21898 -0.21231 -0.19365 -0.11116 -0.06138 -0.05301 -0.03748 -0.01751 0.02140 0.03253 0.04078 0.06921 0.08136 0.08608 0.09307 0.09393 0.09890 0.10483 0.11116 0.11360 0.11766 0.12423 0.12929 0.13302 0.13755 0.14171 0.14262 0.14594 0.14708 0.15199 0.15394 0.15530 0.16140 0.16476 0.17340 0.17787 0.17986 0.18205 0.18378 0.18734 0.19466 0.19748 0.19926 0.20314 0.20727 0.21364 0.21732 0.22160 0.22287 0.22721 0.24211 0.24583 0.25201 0.25622 0.25769 0.26109 0.26407 0.27071 0.27373 0.28003 0.28688 0.28945 0.29930 0.29969 0.30695 0.31116 0.31272 0.31939 0.32700 0.33194 0.33462 0.33812 0.34515 0.34595 0.35293 0.35463 0.35916 0.36575 0.37285 0.37649 0.37913 0.38213 0.38804 0.39087 0.39593 0.39746 0.40162 0.40686 0.41067 0.41368 0.41537 0.42040 0.42095 0.42438 0.42999 0.43443 0.43725 0.45224 0.45348 0.45512 0.47266 0.48120 0.48473 0.49530 0.49585 0.51394 0.51514 0.52196 0.53168 0.53415 0.55056 0.56566 0.57760 0.58101 0.58634 0.60319 0.60652 0.61641 0.62056 0.63375 0.63800 0.64663 0.65033 0.65428 0.67644 0.68530 0.69673 0.70432 0.71996 0.73323 0.74036 0.75059 0.76958 0.78288 0.79019 0.80195 0.82226 0.82903 0.84005 0.84252 0.86790 0.87738 0.89303 0.91178 0.92225 0.93350 0.94095 0.94338 0.95159 0.95854 0.96202 0.97926 0.99073 1.00139 1.02573 1.03360 1.03863 1.04117 1.06421 1.07501 1.08244 1.08421 1.09697 1.10992 1.11358 1.13241 1.14100 1.15155 1.15571 1.16828 1.17721 1.18562 1.19433 1.20879 1.21037 1.23054 1.25516 1.27031 1.29136 1.30076 1.31240 1.31699 1.34723 1.36595 1.39247 1.42138 1.45602 1.46255 1.48609 1.50343 1.56964 1.71034 1.72196 22.25923 22.34925 22.45336 22.51196 22.54147 22.55423 22.59054 22.60359 22.60527 22.62428 22.63287 22.63450 22.64682 22.65018 22.69071 22.71210 22.71963 22.72827 22.74903 22.76134 22.76732 22.81872 31.50140 41.45155 41.53483 41.55749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 -0.259084 -0.441067 -0.243511 -0.479802 0.174940 0.179290 -0.492630 -0.490977 0.370026 0.339969 -0.743505 -0.743694 -0.744894 -0.741688 -0.697652 -0.396797 0.511790 -0.435457 0.122893 0.268906 -0.341642 -0.349646 -0.353451 -0.338512 0.263359 0.111644 0.202080 0.208604 0.201697 0.209369 0.218535 0.229497 0.214175 0.226217 0.202918 0.216752 0.212993 0.224924 0.225098 0.223989 0.211873 0.212868 0.215133 0.229882 0.308597 0.311790 0.281046 0.223207 0.275765 0.276933 0.387249 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 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 -0.259084 -0.053818 -0.243511 -0.168012 0.174940 0.179290 -0.081946 -0.079911 0.370026 0.339969 -0.081298 -0.097808 -0.081878 -0.092957 -0.482519 -0.166915 0.511790 -0.126860 0.122893 0.268906 -0.060596 -0.126440 -0.077686 -0.061579 0.263359 0.111644 0.00000 1.04727777e+00 1.79711311e+00 -1.15424706e-01 4.53165252e+02 -6.74581744e+00 2.53108227e+02 -7.45875633e+00 -1.05936538e+01 1.49319727e+02 -3.3217 -0.0010 -0.0006 0.0009 5.6969 8.9014 17.5771 23.5961 38.1952 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 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