Gaussian 09 GINC-KIMIK2035 CBGUSER 000066248 EM64L-G09RevD.01 31-May-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 1 1 AuxInfo=1/0/N:11,12,9,10,25,26,21,23,22,24,17,19,18,20,8,6,5,15,16,7,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.4,24.1/rA:54OO1ON4CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s4;s4;s9;s10;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12249.inp" -scrdir="/scratch/" chk=000066248.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 000066248 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 13 13 14 44 5 6 9 10 7 27 28 8 29 30 8 31 32 33 11 34 35 12 36 37 38 39 40 41 42 43 14 15 16 17 19 18 20 21 45 22 46 23 47 24 48 25 49 26 50 25 51 26 52 53 54 1.4147 1.3738 1.2252 1.4422 0.9731 1.5425 1.5414 1.52 1.5221 1.5187 1.0955 1.0943 1.5129 1.0942 1.096 1.5142 1.0978 1.0971 1.0944 1.513 1.0969 1.0938 1.513 1.0968 1.0939 1.0966 1.0935 1.0929 1.0964 1.0941 1.0929 1.5308 1.5303 1.5307 1.3759 1.3758 1.3757 1.3757 1.3949 1.0853 1.395 1.0833 1.3949 1.0848 1.3949 1.0845 1.3948 1.0862 1.3948 1.0861 1.3948 1.0862 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 7 14 5 5 5 6 6 9 4 4 4 7 7 27 4 4 4 8 8 29 1 1 1 5 5 8 6 6 6 7 7 32 4 4 4 11 11 34 4 4 4 12 12 36 9 9 9 38 38 39 10 10 10 41 41 42 1 1 2 3 3 3 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 13 44 6 9 10 9 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 8 31 8 31 31 7 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 14 14 13 15 16 15 16 16 17 19 19 18 20 20 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 26 50 50 25 51 51 26 52 52 23 53 53 24 54 54 116.0035 108.7165 105.8165 110.7887 110.2395 110.3457 110.3956 109.2218 105.0513 109.1736 108.9581 110.7133 113.5307 109.2632 104.289 110.1658 108.6088 113.4487 109.7737 110.3108 111.4938 110.342 110.088 103.4791 111.3113 109.9574 102.8509 111.2654 112.4911 111.0293 112.2365 107.0435 109.2259 106.8826 110.318 110.1026 112.8893 107.2364 109.2291 106.9799 110.1003 110.4264 112.5215 107.4254 108.5809 112.7291 114.3095 105.6766 106.3941 108.6085 108.6649 112.3532 114.5973 105.5864 106.5988 108.503 124.3551 110.737 124.8844 98.7199 109.6432 110.2281 112.7022 113.9895 110.892 118.5953 118.6077 122.7969 118.5763 118.6041 122.8195 118.596 122.6083 118.7891 118.5862 123.0919 118.3042 118.6015 122.8697 118.5288 118.5926 123.5161 117.8912 120.0082 120.0082 119.9832 120.0074 120.0115 119.9802 120.005 120.0019 119.9931 120.0025 120.0342 119.9633 119.9924 120.0011 120.0065 119.9919 120.0044 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 13 13 13 7 7 44 44 44 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 1 5 5 5 31 31 31 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 1 1 1 2 2 2 3 3 13 13 16 16 3 3 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 45 45 16 16 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 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 26 26 26 26 25 25 25 25 26 26 26 26 5 8 31 2 14 13 15 16 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 8 31 1 8 31 1 8 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 15 16 3 15 16 17 19 17 19 17 19 18 20 18 20 18 20 21 45 21 45 23 47 23 47 22 46 22 46 24 48 24 48 25 49 25 49 26 50 26 50 25 51 25 51 26 52 26 52 23 53 23 53 24 54 24 54 21 53 21 53 22 54 22 54 63.0494 177.4534 -61.0001 0.0058 -178.3046 72.6184 -45.3722 -167.7199 -8.269 110.4995 -130.2412 111.3398 -129.8917 -10.6324 -127.6424 -8.8739 110.3854 -18.2047 -140.2766 98.8038 -138.1042 99.8239 -21.0958 101.0658 -21.0061 -141.9258 -177.9986 -58.9049 57.3636 -61.145 57.9487 174.2173 60.3837 179.4774 -64.254 -64.5915 54.9451 171.379 178.8563 -61.6071 54.8268 57.3578 176.8944 -66.6717 150.2494 31.6571 -86.394 32.5207 -86.0717 155.8772 -90.802 150.6057 32.5546 37.8644 -81.0656 158.8324 157.7479 38.8179 -81.2841 -78.3345 162.7355 42.6335 -162.771 -43.6762 76.0871 -43.3841 75.7107 -164.526 75.6052 -165.3001 -45.5367 170.1534 -73.1099 51.5604 53.0782 169.8149 -65.5148 -66.7255 50.0112 174.6815 166.831 -76.7099 47.7362 49.4473 165.9064 -69.6476 -70.5769 45.8822 170.3283 -64.8806 50.7661 178.3033 116.8199 -127.5335 0.0037 -31.9524 148.055 -140.8462 39.1612 89.9991 -89.9935 -178.3862 1.6246 -68.4591 111.5517 60.0047 -119.9845 -179.9992 -0.9433 -0.0069 179.049 179.9984 0.0815 0.0061 -179.9108 -179.9902 1.5692 -0.0015 -178.4421 179.9928 0.0975 0.0041 -179.8912 0.0018 179.7826 -179.0908 0.69 -0.0034 -179.6475 178.5127 -1.1313 -0.0001 -179.9876 179.9204 -0.0671 -0.0018 179.9995 179.8994 -0.0993 0.0039 179.9436 -179.777 0.1628 0.0056 -179.9131 179.6498 -0.2689 -0.0047 -179.9445 179.9828 0.043 -0.0029 179.9157 179.9958 -0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19242 LenP2D= 58852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.14D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00119 0.00353 0.00372 0.00442 0.00593 0.00672 0.00712 0.00778 0.00835 0.01532 0.01646 0.01890 0.02015 0.02150 0.02154 0.02155 0.02159 0.02160 0.02162 0.02168 0.02183 0.02213 0.02228 0.02255 0.02286 0.02303 0.02322 0.02375 0.02491 0.02743 0.03221 0.03681 0.03978 0.04334 0.04501 0.04557 0.04840 0.04927 0.05091 0.05180 0.05257 0.05351 0.05426 0.05591 0.05687 0.05901 0.05952 0.06006 0.06981 0.07213 0.07345 0.07400 0.07576 0.07814 0.08046 0.08450 0.08714 0.09166 0.09246 0.10214 0.10998 0.12389 0.12581 0.13686 0.13851 0.14892 0.15130 0.15650 0.15890 0.15908 0.15955 0.15981 0.15993 0.16003 0.16016 0.16027 0.16037 0.16052 0.16145 0.16186 0.16281 0.16378 0.18025 0.18187 0.19808 0.21110 0.21831 0.21886 0.22000 0.22123 0.22649 0.23164 0.23990 0.24109 0.24675 0.24866 0.26207 0.26492 0.27539 0.28475 0.28512 0.29239 0.29860 0.30321 0.30739 0.31356 0.31477 0.32007 0.32566 0.33529 0.33858 0.34032 0.34056 0.34093 0.34129 0.34134 0.34236 0.34280 0.34311 0.34364 0.34396 0.34439 0.34459 0.34566 0.34607 0.34697 0.35052 0.35246 0.35260 0.35265 0.35271 0.35278 0.35329 0.35352 0.35421 0.35706 0.36352 0.36992 0.39758 0.40203 0.42579 0.42616 0.43509 0.43817 0.45622 0.46446 0.46505 0.46551 0.47345 0.48839 0.48993 0.49573 0.50709 0.52721 0.89290 RFO step: Lambda=-7.87998201D-08. 1 2 0.00122648 0.00000051 0.00000019 0.00000008 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 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 A101 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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.81219 2.70240 2.34939 2.78143 1.87842 2.91298 2.92256 2.91709 2.94269 2.91306 2.07519 2.08513 2.92328 2.07796 2.08432 2.93172 2.08203 2.08121 2.08081 2.89541 2.08750 2.08338 2.89335 2.08254 2.08382 2.08612 2.08361 2.08507 2.08669 2.08385 2.08419 2.93409 2.93305 2.89973 2.67322 2.68343 2.67131 2.67873 2.67437 2.06851 2.67056 2.06804 2.66904 2.07239 2.66285 2.07190 2.67179 2.07034 2.66818 2.06942 2.67557 2.07033 2.67392 2.06948 2.06991 2.06968 2.00868 1.90069 1.78891 1.92238 1.93635 1.95018 1.90867 1.95121 1.84496 1.93157 1.87133 1.98564 1.92762 1.89920 1.84402 1.91100 1.86377 1.98795 1.95012 1.90203 1.94605 1.87088 1.88388 1.85040 1.92159 1.99151 1.85318 1.95733 1.92824 1.90604 1.94670 1.87344 1.99687 1.84551 1.85808 1.93259 1.94148 1.88297 2.00609 1.84620 1.84380 1.92665 1.93830 1.89705 1.88558 1.97015 1.96595 1.86748 1.86800 1.90123 1.87736 1.97429 1.97638 1.87391 1.84548 1.90876 2.11229 1.92131 2.24695 1.91080 1.95073 1.84737 1.82782 1.94081 1.98732 2.09323 2.10379 2.08568 2.12366 2.07458 2.08280 2.09731 2.07972 2.10512 2.09803 2.09990 2.08524 2.09783 2.09394 2.09074 2.10279 2.09537 2.08486 2.09989 2.08787 2.09505 2.09909 2.08909 2.09499 2.09862 2.08939 2.09488 2.09479 2.09334 2.09505 2.08700 2.09807 2.09780 2.08882 2.09771 2.09665 1.32310 -2.94216 -0.78956 -0.04747 -3.11755 0.76436 -1.25271 2.85778 0.63612 2.79359 -1.42062 2.71369 -1.41202 0.65695 -1.39963 0.75784 2.82682 -0.61607 -2.76390 1.46246 -2.67402 1.46134 -0.59548 1.43944 -0.70839 -2.76521 -3.10800 -0.97653 1.02331 -1.13180 0.99967 2.99951 1.01391 -3.13780 -1.13796 -1.21968 0.91052 2.92026 3.10284 -1.05015 0.95959 0.93371 3.06391 -1.20953 1.61413 -0.41633 -2.57855 -0.50884 -2.53930 1.58167 -2.65042 1.60231 -0.55990 0.36713 -1.71340 2.48058 2.46526 0.38473 -1.70448 -1.65324 2.54942 0.46021 -2.05165 0.06220 2.13001 0.02894 2.14279 -2.07258 2.14677 -2.02257 0.04524 3.08801 -1.13380 1.02849 1.00480 3.06617 -1.05473 -1.08891 0.97246 3.13475 3.05956 -1.15722 1.02698 0.97347 3.03987 -1.05911 -1.13191 0.93449 3.11870 -0.57828 1.51579 -2.61347 2.64189 -1.54723 0.60670 -0.15828 3.01707 -2.22546 0.94988 1.93403 -1.17381 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-0.00002 0.00008 0.00000 -0.00008 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00004 -0.00007 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00006 0.00000 -0.00006 0.00001 0.00008 0.00009 -0.00019 -0.00006 0.00028 -0.00006 -0.00004 -0.00008 -0.00004 0.00013 -0.00013 0.00000 0.00019 -0.00027 0.00008 -0.00001 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00002 -0.00006 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00118 -0.00125 -0.00114 0.00025 0.00047 -0.00037 -0.00044 -0.00053 0.00046 0.00055 0.00057 0.00038 0.00048 0.00050 0.00054 0.00064 0.00066 -0.00054 -0.00054 -0.00060 -0.00047 -0.00047 -0.00053 -0.00056 -0.00056 -0.00062 -0.00021 -0.00023 -0.00019 -0.00036 -0.00038 -0.00034 -0.00035 -0.00037 -0.00033 -0.00016 -0.00013 -0.00014 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00022 -0.00019 -0.00027 -0.00028 -0.00025 -0.00034 -0.00030 -0.00027 -0.00036 0.00044 0.00051 0.00049 0.00050 0.00056 0.00055 0.00053 0.00060 0.00058 -0.00004 -0.00008 -0.00004 -0.00015 -0.00019 -0.00016 -0.00011 -0.00015 -0.00011 -0.00026 -0.00024 -0.00029 -0.00021 -0.00019 -0.00024 -0.00030 -0.00028 -0.00033 -0.00026 -0.00027 -0.00023 -0.00032 -0.00032 -0.00028 -0.00026 -0.00026 -0.00023 0.00028 0.00056 0.00044 0.00051 0.00078 0.00067 0.00070 0.00092 0.00066 0.00087 0.00080 0.00102 -0.00036 -0.00049 -0.00051 -0.00064 -0.00064 -0.00077 0.00009 -0.00007 -0.00012 -0.00028 -0.00008 -0.00011 0.00013 0.00011 -0.00004 0.00010 0.00008 0.00021 0.00009 0.00017 -0.00004 0.00004 0.00005 -0.00009 0.00021 0.00008 -0.00007 -0.00001 -0.00021 -0.00015 -0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00008 -0.00006 0.00002 -0.00009 0.00016 0.00005 0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00010 -0.00003 0.00008 0.00000 0.00002 -0.00002 0.00000 2.81226 2.70229 2.34942 2.78137 1.87843 2.91299 2.92248 2.91709 2.94272 2.91293 2.07518 2.08513 2.92329 2.07796 2.08434 2.93177 2.08201 2.08120 2.08081 2.89541 2.08750 2.08338 2.89336 2.08254 2.08382 2.08611 2.08360 2.08507 2.08667 2.08385 2.08419 2.93401 2.93313 2.89958 2.67322 2.68342 2.67131 2.67868 2.67437 2.06849 2.67055 2.06805 2.66904 2.07238 2.66283 2.07192 2.67179 2.07034 2.66818 2.06941 2.67557 2.07032 2.67393 2.06947 2.06990 2.06968 2.00854 1.90074 1.78878 1.92238 1.93641 1.95018 1.90863 1.95130 1.84489 1.93161 1.87131 1.98573 1.92756 1.89920 1.84393 1.91110 1.86373 1.98794 1.95013 1.90206 1.94595 1.87090 1.88388 1.85038 1.92160 1.99159 1.85310 1.95734 1.92825 1.90603 1.94678 1.87344 1.99679 1.84550 1.85807 1.93261 1.94151 1.88301 2.00613 1.84622 1.84381 1.92664 1.93826 1.89704 1.88562 1.97008 1.96594 1.86751 1.86801 1.90125 1.87738 1.97427 1.97644 1.87390 1.84542 1.90876 2.11237 1.92140 2.24676 1.91074 1.95101 1.84731 1.82778 1.94073 1.98728 2.09335 2.10366 2.08567 2.12385 2.07431 2.08288 2.09729 2.07972 2.10512 2.09796 2.09995 2.08525 2.09785 2.09388 2.09078 2.10277 2.09536 2.08489 2.09990 2.08786 2.09504 2.09910 2.08909 2.09499 2.09861 2.08939 2.09488 2.09476 2.09335 2.09508 2.08700 2.09807 2.09780 2.08885 2.09772 2.09661 1.32192 -2.94341 -0.79070 -0.04722 -3.11708 0.76399 -1.25315 2.85725 0.63658 2.79415 -1.42004 2.71407 -1.41154 0.65745 -1.39908 0.75849 2.82748 -0.61661 -2.76444 1.46187 -2.67449 1.46087 -0.59601 1.43888 -0.70895 -2.76582 -3.10820 -0.97675 1.02313 -1.13217 0.99929 2.99917 1.01356 -3.13817 -1.13829 -1.21984 0.91039 2.92012 3.10283 -1.05013 0.95960 0.93367 3.06390 -1.20955 1.61391 -0.41652 -2.57882 -0.50912 -2.53955 1.58134 -2.65072 1.60204 -0.56026 0.36757 -1.71289 2.48107 2.46576 0.38529 -1.70393 -1.65270 2.55002 0.46079 -2.05168 0.06212 2.12997 0.02880 2.14260 -2.07274 2.14666 -2.02272 0.04513 3.08776 -1.13404 1.02820 1.00459 3.06597 -1.05497 -1.08921 0.97218 3.13442 3.05930 -1.15749 1.02675 0.97316 3.03955 -1.05939 -1.13217 0.93423 3.11847 -0.57800 1.51635 -2.61303 2.64240 -1.54644 0.60737 -0.15757 3.01799 -2.22481 0.95075 1.93483 -1.17279 1.87873 -1.19215 -2.33095 0.88135 -0.27128 2.94102 -3.11744 -0.02486 -0.00947 3.08311 3.11468 0.01255 0.00691 -3.09523 -3.07941 0.05455 -0.00887 3.12509 3.08330 -0.03908 0.01073 -3.11164 0.00338 3.11542 -3.08848 0.02356 0.00057 3.13742 -3.13346 0.00339 0.00177 -3.11326 3.10397 -0.01105 -0.00426 3.14143 3.11823 -0.01926 0.00531 3.11980 -3.10661 0.00788 0.00597 -3.14027 -3.13086 0.00607 -0.00787 -3.12236 3.10707 -0.00742 -0.00413 -3.14107 3.13336 -0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.005271 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513289e-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 R54 R55 R56 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 13 13 14 44 5 6 9 10 7 27 28 8 29 30 8 31 32 33 11 34 35 12 36 37 38 39 40 41 42 43 14 15 16 17 19 18 20 21 45 22 46 23 47 24 48 25 49 26 50 25 51 26 52 53 54 1.4881 1.43 1.2432 1.4719 0.994 1.5415 1.5466 1.5437 1.5572 1.5415 1.0981 1.1034 1.5469 1.0996 1.103 1.5514 1.1018 1.1013 1.1011 1.5322 1.1047 1.1025 1.5311 1.102 1.1027 1.1039 1.1026 1.1034 1.1042 1.1027 1.1029 1.5527 1.5521 1.5345 1.4146 1.42 1.4136 1.4175 1.4152 1.0946 1.4132 1.0944 1.4124 1.0967 1.4091 1.0964 1.4139 1.0956 1.4119 1.0951 1.4159 1.0956 1.415 1.0951 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 7 14 5 5 5 6 6 9 4 4 4 7 7 27 4 4 4 8 8 29 1 1 1 5 5 8 6 6 6 7 7 32 4 4 4 11 11 34 4 4 4 12 12 36 9 9 9 38 38 39 10 10 10 41 41 42 1 1 2 3 3 3 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 13 44 6 9 10 9 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 8 31 8 31 31 7 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 14 14 13 15 16 15 16 16 17 19 19 18 20 20 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 26 50 50 25 51 51 26 52 52 23 53 53 24 54 54 115.0888 108.9017 102.4973 110.144 110.9447 111.7372 109.3586 111.7959 105.7083 110.6707 107.219 113.7685 110.4448 108.816 105.6544 109.4925 106.7859 113.9011 111.7336 108.9784 111.5005 107.1932 107.9381 106.0203 110.0988 114.1051 106.1797 112.1466 110.4798 109.2082 111.5377 107.3401 114.4121 105.7397 106.4599 110.729 111.2389 107.8865 114.9403 105.7793 105.6422 110.3891 111.0567 108.6932 108.0357 112.8814 112.6407 106.9986 107.0285 108.9327 107.5649 113.1184 113.2382 107.3668 105.7381 109.3638 121.0254 110.0828 128.7405 109.4809 111.7686 105.8467 104.7263 111.2003 113.8651 119.9331 120.5385 119.5004 121.6766 118.8649 119.3355 120.1668 119.159 120.6142 120.208 120.3152 119.4753 120.197 119.9741 119.7903 120.4811 120.0561 119.4538 120.3148 119.6259 120.0378 120.2691 119.6963 120.034 120.2418 119.7131 120.0275 120.0225 119.9393 120.0378 119.5761 120.2105 120.1952 119.6805 120.1901 120.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 13 7 7 44 44 44 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 1 1 1 5 5 5 31 31 31 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 1 1 1 2 2 2 3 3 13 13 16 16 3 3 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 45 45 16 16 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 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 26 26 26 26 25 25 25 25 26 26 26 5 8 31 2 14 13 15 16 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 8 31 1 8 31 1 8 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 15 16 3 15 16 17 19 17 19 17 19 18 20 18 20 18 20 21 45 21 45 23 47 23 47 22 46 22 46 24 48 24 48 25 49 25 49 26 50 26 50 25 51 25 51 26 52 26 52 23 53 23 53 24 54 24 54 21 53 21 53 22 54 22 75.808 -168.5732 -45.2385 -2.7199 -178.6227 43.7945 -71.7749 163.7385 36.4471 160.0611 -81.3955 155.483 -80.903 37.6404 -80.1927 43.4213 161.9647 -35.2982 -158.3599 83.793 -153.2099 83.7284 -34.1187 82.474 -40.5877 -158.4348 -178.0752 -55.9508 58.6316 -64.8475 57.277 171.8594 58.0928 -179.7828 -65.2004 -69.8826 52.1689 167.3185 177.7796 -60.1689 54.9807 53.4978 175.5493 -69.3011 92.4826 -23.8541 -147.7398 -29.1544 -145.4911 90.6233 -151.8576 91.8056 -32.08 21.0352 -98.1705 142.1267 141.249 22.0433 -97.6595 -94.7234 146.071 26.3681 -117.5507 3.5637 122.0407 1.6584 122.7728 -118.7502 123.0008 -115.8848 2.5922 176.9302 -64.962 58.928 57.5706 175.6785 -60.4315 -62.3901 55.7178 179.6078 175.3001 -66.304 58.8418 55.776 174.1719 -60.6823 -64.8535 53.5424 178.6882 -33.1331 86.8481 -149.7409 151.3691 -88.6497 34.7613 -9.0685 172.8655 -127.5097 54.4243 110.8119 -67.2541 107.6638 -68.2772 -133.5245 50.5345 -15.5066 168.5524 -178.6215 -1.4205 -0.5354 176.6656 178.4627 0.7249 0.3883 -177.3495 -176.4348 3.12 -0.5125 179.0423 176.6551 -2.2489 0.6174 -178.2866 0.191 178.5055 -176.9688 1.3457 0.0365 179.7616 -179.5221 0.2031 0.1049 -178.374 177.8468 -0.632 -0.2442 179.9892 178.6663 -1.1002 0.3032 178.7563 -178.0043 0.4488 0.3405 -179.9254 -179.3838 0.3504 -0.4504 -178.9038 178.0236 -0.4297 -0.2366 -179.9709 179.5297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 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-0.35257 0.59487 -1.44473 -0.52822 -0.73617 -0.35548 2.41978 -1.68803 0.66477 -0.82740 0.40875 -0.45534 -0.09164 0.51787 -0.12137 0.22890 0.10293 -0.17224 0.06442 0.19837 -0.68641 0.24585 -0.54092 -0.25763 0.19402 0.20978 -0.26784 0.00697 0.19879 0.15198 0.07266 -0.07249 0.32585 0.26687 -0.02550 0.51881 -0.61453 0.33887 -0.08358 0.35727 -0.31381 0.06476 0.11034 0.16194 0.01945 -0.20828 0.07759 -0.35406 -0.24937 0.15540 0.19828 0.22198 -0.08955 -0.99507 -0.35815 0.57060 -0.84362 -1.49171 -0.63551 -1.69656 -0.95879 -0.03564 -0.34006 1.03357 0.83099 1.58367 -0.60796 -0.74950 2.12097 1.14922 0.39756 0.62112 -0.10272 -0.75939 -1.49922 -0.58682 -1.42684 -0.17354 0.09339 -0.10045 -0.06102 0.02380 -0.07745 0.00620 0.02029 -0.00504 0.01045 -0.05335 0.04048 -0.00756 0.00751 0.00371 -0.00684 0.07976 -0.08184 -0.02896 -0.05891 -0.00382 -0.09214 -0.03516 -0.03439 -0.01847 0.00158 0.00140 -0.00734 0.00727 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 18.2622 -1.2910 0.7147 18.3217 -50.0356 -138.3840 -132.6349 7.7155 3.7673 1.8031 56.9825 -31.3658 -25.6167 7.7155 3.7673 1.8031 328.7204 -54.7258 -7.8243 -24.8067 81.9182 6.8659 13.9158 -3.7625 4.7596 -18.3005 -7449.6961 -2645.6041 -1383.7382 -17.8534 100.0629 139.6504 -40.5871 -55.0001 22.7535 -1769.4854 -1679.4125 -677.7214 71.8215 4.9573 -44.0070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:11,12,9,10,25,26,21,23,22,24,17,19,18,20,8,6,5,15,16,7,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.4,24.1/rA:54OO1ON4CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s4;s4;s9;s10;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511583 0.1325271 0.1084800 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= 306 306 307 307 307 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19492 LenP2D= 59863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.72D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 303 303 303 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.29650090296 -1133.31340423346 -0.016903330499 -1133.64256543348 -0.329161200016 -1133.59632552667 0.046239906810 -1133.78480979954 -0.188484272875 -1133.80140272482 -0.016592925278 -1133.80224376308 -0.000841038255 -1133.80255387985 -0.000310116770 -1133.80256700304 -0.000013123189 -1133.80259284413 -0.000025841095 -1133.80260042032 -0.000007576189 -1133.80259769421 0.000002726106 -1133.80260156341 -0.000003869196 -1133.80260165727 -0.000000093861 -1133.80260166131 -0.000000004036 -1133.80260166155 -0.000000000239 -1133.80260166167 -0.000000000126 -1133.80260166 17 1.129893654924e+03 -7.462388207741e+03 2.776714809095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 7.18488969e+00 -5.07929497e-01 2.81193975e-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 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 -0.006669956 -0.021964080 -0.013190569 0.018435122 0.030607342 0.008906041 -0.025010865 0.013199124 -0.021955607 -0.000151495 -0.000865490 0.000710733 0.006553734 0.010841126 0.009548397 0.000443657 -0.001592264 -0.006435436 0.015808297 0.007174636 -0.007560457 -0.002718690 -0.011977719 -0.009267850 0.005240741 0.004076087 -0.011885837 -0.010935968 -0.004526176 0.004544862 0.012725175 0.011173265 0.007119661 0.008650673 -0.007500180 0.015461449 -0.034478792 -0.008428885 0.023699753 0.002871020 -0.008906112 -0.000252270 0.005468638 0.043610818 -0.011805295 0.036535981 -0.021946542 -0.026411960 -0.014169695 -0.017727499 -0.010790028 -0.001880084 0.006858189 0.024235945 0.011398628 -0.013656192 0.019164926 -0.019995472 0.011098199 -0.015758224 -0.006752140 -0.009475336 -0.004684417 0.000994604 0.001298064 0.012692427 0.007834979 -0.002231008 0.011124309 -0.009916341 0.005353307 -0.003623744 0.000211683 -0.013334316 0.004765350 -0.010498202 0.007393138 0.004859613 -0.002028063 -0.003618232 0.000335046 -0.001665190 0.001921863 0.001184948 0.003434584 -0.000322568 0.000353358 0.004143759 0.003085104 0.000083616 -0.000988416 0.007302679 -0.000720868 -0.003631320 -0.004049310 0.002237945 0.001246939 0.000177840 -0.004631480 -0.003862776 0.002756716 -0.003343800 -0.001489478 -0.001543990 0.003738809 -0.002863026 -0.003551045 -0.003269350 0.003933302 0.001605549 -0.001383698 0.002718207 0.004504324 -0.000319913 0.002541141 -0.003362751 0.004152390 0.000020488 -0.002018533 -0.005288743 -0.000234456 -0.004021490 0.003682994 0.003063314 0.004111696 0.001835073 -0.005665396 0.001520961 -0.000594563 0.008795019 -0.011708685 -0.007974400 -0.002256224 0.005620624 -0.004205197 0.005459712 -0.004996201 0.002006463 0.003076752 0.007917675 0.002218261 0.006132413 -0.004096863 -0.004575694 -0.003479322 -0.004365370 -0.002534086 -0.000256831 0.000799101 0.006292263 0.003050070 -0.002328225 0.005821507 -0.004463244 0.002591966 -0.003484904 -0.000060882 -0.005899855 0.002279308 -0.004666308 0.003415522 0.002892946 0.043610818 0.010184667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1133.83944886724 -1133.84001230897 -0.000563441725 -1133.84000395278 0.000008356187 -1133.84001600174 -0.000012048953 -1133.84014290335 -0.000126901610 -1133.84014756793 -0.000004664584 -1133.84014402636 0.000003541565 -1133.84014994336 -0.000005916993 -1133.84015026033 -0.000000316976 -1133.84015026267 -0.000000002340 -1133.84015026313 -0.000000000460 -1133.84015026317 -0.000000000034 -1133.84015026 12 1.128081147075e+03 -7.489133797401e+03 2.791186190376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V V V V V -18.938756 -18.889359 -18.860525 -14.269986 -10.149942 -10.118220 -10.105693 -10.102940 -10.102440 -10.095531 -10.086768 -10.060021 -10.039216 -10.030044 -10.018823 -10.003590 -10.003218 -10.002693 -10.002121 -10.001642 -9.995377 -9.979591 -9.977635 -9.975301 -9.974995 -9.974191 -1.138621 -1.078817 -1.060644 -1.034525 -0.898164 -0.878460 -0.856947 -0.852494 -0.843479 -0.828420 -0.808362 -0.771488 -0.762138 -0.751932 -0.745577 -0.742246 -0.726347 -0.696708 -0.681066 -0.656294 -0.643612 -0.637628 -0.636621 -0.617761 -0.613893 -0.601305 -0.588732 -0.582631 -0.573525 -0.566615 -0.559321 -0.541544 -0.539942 -0.531944 -0.527614 -0.520223 -0.512496 -0.503648 -0.499821 -0.495492 -0.493471 -0.492001 -0.487221 -0.482932 -0.481306 -0.474400 -0.468937 -0.467881 -0.464910 -0.462545 -0.458987 -0.456183 -0.448662 -0.444094 -0.438703 -0.417577 -0.413050 -0.400287 -0.395904 -0.393354 -0.389980 -0.377786 -0.370334 -0.356759 -0.326872 -0.325311 -0.317705 -0.297434 -0.294957 -0.177667 -0.141145 -0.133701 -0.122994 -0.115978 -0.104863 -0.100526 -0.093340 -0.083631 -0.079503 -0.068930 -0.059932 -0.056057 -0.052452 -0.034511 -0.029397 -0.022778 -0.014057 -0.009004 -0.005126 0.003619 0.007564 0.008701 0.012268 0.017252 0.019928 0.022532 0.027771 0.029960 0.034749 0.038632 0.043394 0.044452 0.049169 0.056263 0.058643 0.068415 0.068855 0.073715 0.074200 0.076257 0.081633 0.084643 0.085780 0.090936 0.100060 0.106266 0.109743 0.112603 0.124133 0.125800 0.133476 0.138468 0.141878 0.145747 0.148878 0.157868 0.158593 0.167643 0.170824 0.174140 0.180440 0.182644 0.187476 0.189272 0.195041 0.198075 0.200849 0.206715 0.211661 0.222056 0.229146 0.233012 0.236379 0.244604 0.248075 0.255107 0.260377 0.263734 0.270594 0.272125 0.276413 0.283202 0.285721 0.287301 0.294187 0.298457 0.303906 0.306242 0.310311 0.314296 0.317357 0.327499 0.332454 0.337815 0.346338 0.349165 0.350991 0.356511 0.360272 0.369004 0.379528 0.385543 0.392528 0.393944 0.401170 0.415034 0.421469 0.434649 0.442961 0.450819 0.453989 0.471312 0.474450 0.485946 0.502107 0.511495 0.513783 0.518418 0.531414 0.545218 0.550084 0.557848 0.565581 0.580673 0.581344 0.602449 0.610547 0.618770 0.627933 0.638859 0.643223 0.662848 0.673269 0.710073 0.722003 0.741280 0.746498 0.753906 0.765453 0.768115 0.786767 0.806701 0.810376 0.815433 0.830083 0.836975 0.840033 0.847059 0.853732 0.860979 0.873962 0.875091 0.879261 0.892247 0.914865 0.922285 0.925035 0.930326 0.940969 0.959961 0.970446 0.972088 0.982629 0.991563 0.998303 1.006882 1.023346 1.033634 1.040919 1.056858 1.058075 1.069818 1.089739 1.101790 1.114986 1.120515 1.140034 1.157150 1.164792 1.190938 1.208570 1.216937 1.236744 1.263747 1.288295 1.309026 1.345244 1.364021 1.425173 1.439792 1.451252 1.656601 1.682125 1.748606 22.201124 22.287698 22.312315 22.360918 22.382551 22.403784 22.425482 22.463733 22.472049 22.472494 22.483923 22.491090 22.496192 22.508812 22.513036 22.562412 22.583852 22.592481 22.617484 22.651436 22.684266 22.711045 31.313022 41.402886 41.459070 41.485936 29.115324 29.115737 29.116775 22.049489 15.955124 15.959265 15.956991 15.958015 15.955517 15.957562 15.957534 15.955898 15.956203 15.955896 15.953626 15.954169 15.955337 15.955625 15.956042 15.954605 15.954138 15.954197 15.954117 15.955419 15.955919 15.955615 2.444319 1.849355 2.691336 2.496446 1.506960 1.525812 1.421994 1.525893 1.475030 1.550083 1.635639 1.613267 1.642985 1.546148 1.609176 1.401990 1.611399 1.604285 1.423555 1.530177 1.456551 1.420063 1.222228 1.391749 1.333741 1.467713 1.339570 1.513595 1.031393 1.181613 1.204372 1.815655 1.216783 1.198634 1.335997 1.494663 1.524244 1.454682 1.425340 1.327273 1.230194 1.424260 1.339272 1.204214 1.458423 1.383655 1.246926 1.282996 1.142508 1.198831 1.320069 1.353650 1.447248 1.264706 1.948955 1.095695 1.752927 1.609873 1.297195 1.828191 1.810147 1.594164 1.434158 2.300319 1.731738 1.176243 1.855181 1.215051 1.207937 2.224046 1.381975 1.514783 1.684277 1.776181 1.427946 1.759734 1.837786 1.547977 1.571222 1.536445 1.312442 1.346681 1.429365 1.391293 1.151098 1.354470 1.377855 1.659475 1.417916 1.620540 1.625122 1.358593 1.318924 1.285084 1.330743 1.461707 1.336928 1.402557 1.534242 1.398934 1.565035 1.226111 1.215841 1.429957 1.439753 1.320054 1.446117 1.325565 1.509934 1.403874 1.387562 1.383953 1.419573 1.379797 1.493176 1.863219 1.216719 1.601356 1.667428 1.617353 1.936956 1.633628 1.214395 1.428592 1.381547 1.490218 1.455386 1.499137 1.663434 1.617262 1.606547 1.481672 1.579890 1.383205 1.746259 1.491333 1.490375 1.686454 1.513956 1.823875 1.743425 1.658089 1.619641 1.831291 1.746618 1.573255 2.045236 1.570804 1.632985 1.897200 1.665347 1.881108 1.854287 1.643782 1.637373 1.963510 1.719898 1.765116 1.934393 1.759091 1.886900 1.819174 1.799365 2.075072 1.853808 2.289487 2.000236 2.136385 1.807748 1.996820 1.975333 2.164928 1.806617 2.012919 1.873589 2.172264 1.809365 1.988578 2.138679 1.990632 1.987319 2.072372 2.046365 1.946907 1.995235 2.301080 2.314598 2.534357 2.496525 2.344302 2.146184 2.399383 2.840457 2.068612 1.993050 2.159032 2.213496 2.390262 2.711801 2.399878 2.503835 2.712602 2.618330 2.454346 2.745745 2.846438 2.735309 2.680256 2.747951 2.809504 2.812677 2.871444 2.869451 2.866936 2.934143 2.951943 2.979819 2.949167 2.966419 2.942857 2.955032 2.945886 2.911166 2.840141 2.899717 2.721911 2.869074 2.742094 2.834401 2.908678 2.723694 2.906922 2.892258 2.959463 2.853042 2.740132 2.736635 2.738390 2.713449 2.621507 2.699526 2.681513 2.736718 2.785476 2.853876 2.659815 2.595511 2.919298 2.794543 2.769875 2.736411 2.881931 2.962874 2.944628 2.862090 2.834805 3.069460 3.624795 3.482358 3.068189 3.611678 5.095536 5.200827 5.387821 57.407225 57.402168 57.405949 57.399210 57.409886 57.407006 57.411705 57.404216 57.408741 57.397861 57.384480 57.405388 57.406377 57.383355 57.375271 57.401893 57.398899 57.398790 57.397689 57.396138 57.382761 57.381674 80.069552 105.847475 105.839387 105.840754 1.128081147075D+03 PT52328.900S 2017-05-31T03:52:41.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85932 0.94249 0.89610 0.99129 1.21677 1.26115 0.14965 0.35865 0.42200 1.13249 0.85914 0.97558 0.85325 1.29812 1.06182 1.03509 0.40252 0.22300 0.33608 1.13228 0.85943 0.93992 0.93466 1.24450 1.22473 0.99317 0.45458 0.40974 0.26197 1.15948 0.83073 0.83138 0.78176 0.99382 1.00190 0.99605 0.17240 0.13631 0.16496 1.17433 0.81400 0.73858 0.65534 0.70272 0.99908 0.93938 0.00129 0.27989 0.11959 1.17434 0.81410 0.73809 0.63556 0.94659 0.95771 0.72924 0.14139 0.24299 0.02611 1.17430 0.81404 0.74277 0.53178 0.75229 0.94877 0.90420 -0.02681 0.10666 0.06417 1.17417 0.81415 0.72304 0.65454 0.84042 0.92035 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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 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 -0.229688 -0.177082 -0.454991 -0.068803 -0.424194 -0.406127 -0.012159 -0.523503 -0.365785 -0.366105 -0.720907 -0.717354 0.210118 -0.134984 0.446277 0.455880 -0.441270 -0.353148 -0.402340 -0.410257 -0.223719 -0.260114 -0.266955 -0.222869 -0.245725 -0.239843 0.281062 0.323862 0.289057 0.280088 0.281259 0.258216 0.296382 0.274517 0.294080 0.274201 0.283566 0.276433 0.248014 0.263060 0.274647 0.250867 0.261186 0.369875 0.290425 0.221902 0.214472 0.291367 0.249045 0.236856 0.235059 0.242779 0.249208 0.244163 1.00000 -10.11822 -10.10569 -10.10294 -10.10244 -10.09553 -10.08677 -10.06002 -10.03922 -10.03004 -10.01882 -10.00359 -10.00322 -10.00269 -10.00212 -10.00164 -9.99538 -9.97959 -9.97763 -9.97530 -9.97499 -9.97419 -1.13862 -1.07882 -1.06064 -1.03453 -0.89816 -0.87846 -0.85695 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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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.4578 0.9210 0.2860 17.4845 -57.4455 -132.6667 -137.4473 5.6601 -6.3918 -12.3693 51.7410 -23.4802 -28.2608 5.6601 -6.3918 -12.3693 215.9401 -49.9084 -24.0492 -6.5360 76.1212 3.6266 19.2264 -10.7899 -25.9530 7.8236 -6697.7025 -2190.3984 -1560.2695 89.4145 -16.0991 181.3487 410.6164 -78.9154 462.9146 -1783.5058 -1757.6048 -600.4790 90.8000 32.1053 70.2805 0 -1133.8401503 8.266E-9 8.299E-6 38.4681734,-17.4569568,-21.0112166,4.2081296,-4.752121,-9.1962503 C01 [X(C22H28N1O3)] 6.3314828 0.2281661 -0.013072 @ -0.000019746 -0.000034585 -0.000016051 -0.000008239 -0.000009416 0.000000600 -0.000014547 0.000033398 -0.000004570 0.000009413 0.000007214 0.000005422 -0.000017129 0.000010210 -0.000016048 -0.000000061 -0.000003895 0.000002381 0.000023738 0.000014840 0.000010664 -0.000002778 -0.000009958 -0.000000681 -0.000013547 0.000006441 -0.000008505 -0.000008003 -0.000005730 -0.000010042 0.000002923 -0.000007429 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0.000005922 -0.000005340 -0.000003360 0.000007241 0.000000256 -0.000003029 0.000000682 -0.000002839 -0.000000126 0.000008110 0.000006004 -0.000000552 0.000001510 -0.000002483 -0.000004638 -0.000000959 0.000001265 0.000001578 -0.000002878 -0.000001955 -0.000002532 -0.000002112 0.000012963 0.000003360 0.000004617 0.000015149 -0.000006231 0.000003979 -0.000003541 0.000009962 -0.000008135 -0.000008704 0.000000106 0.000001183 0.000009583 0.000001136 0.000001414 0.000003396 0.000004153 0.000005339 0.000003327 -0.000000908 -0.000004626 0.000000494 0.000000764 0.000004642 0.000006956 -0.000000216 -0.000000980 -0.000002278 326.24029999999976 AuxInfo=1/0/N:11,12,9,10,25,26,21,23,22,24,17,19,18,20,8,6,5,15,16,7,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.4,24.1/rA:54OO1ON4CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s4;s4;s9;s10;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000066248 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 1 1 AuxInfo=1/0/N:11,12,9,10,25,26,21,23,22,24,17,19,18,20,8,6,5,15,16,7,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.4,24.1/rA:54OO1ON4CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s4;s4;s9;s10;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20188.inp" -scrdir="/scratch/" chk=000066248-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 000066248 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000082 0.079246 0.023554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.814280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.0263132380 316 736 316 95 95 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 54 54 54 1.00e+00 60 F C22H28NO3(1+) 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 0 326.24029999999976 AuxInfo=1/0/N:11,12,9,10,25,26,21,23,22,24,17,19,18,20,8,6,5,15,16,7,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,21.3,23.4,24.1/rA:54OO1ON4CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s4;s4;s9;s10;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511584 0.1325271 0.1084800 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= 22578 NPrTT= 114156 LenC2= 19492 LenP2D= 59863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.72D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.35908560601 -1133.30262028806 0.056465317952 -1133.64955139973 -0.346931111665 -1133.74109167473 -0.091540275004 -1133.83343728819 -0.092345613460 -1133.83946980120 -0.006032513016 -1133.84004524249 -0.000575441285 -1133.84034181958 -0.000296577092 -1133.84035807911 -0.000016259528 -1133.84006713540 0.000290943714 -1133.84007683372 -0.000009698326 -1133.84007321794 0.000003615784 -1133.84007788620 -0.000004668266 -1133.84007800410 -0.000000117900 -1133.84007801709 -0.000000012983 -1133.84007801777 -0.000000000689 -1133.84007801784 -0.000000000070 -1133.84007801787 -0.000000000025 -1133.84007802 18 1.128081622007e+03 -7.489134203053e+03 2.791186189790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.19D+02 7.63D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.20D+02 2.89D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.33D-01 5.85D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.51D-04 7.42D-04. 93 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 2.00D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.76D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.55D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 749 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.853 13.750 259.233 13.612 0.407 185.730 399.658 21.927 480.440 36.834 6.581 394.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11875.800S 2017-05-31T04:42:29.000+02:00 -18.93875 -18.88937 -18.86053 -14.27001 -10.14995 -10.11823 -10.10571 -10.10295 -10.10245 -10.09553 -10.08677 -10.06002 -10.03922 -10.03004 -10.01879 -10.00357 -10.00321 -10.00268 -10.00211 -10.00163 -9.99537 -9.97958 -9.97762 -9.97529 -9.97499 -9.97418 -1.13863 -1.07883 -1.06065 -1.03453 -0.89818 -0.87845 -0.85695 -0.85249 -0.84349 -0.82842 -0.80836 -0.77148 -0.76214 -0.75194 -0.74557 -0.74225 -0.72635 -0.69671 -0.68107 -0.65630 -0.64361 -0.63763 -0.63663 -0.61776 -0.61390 -0.60130 -0.58874 -0.58263 -0.57353 -0.56661 -0.55932 -0.54155 -0.53994 -0.53195 -0.52762 -0.52022 -0.51250 -0.50365 -0.49982 -0.49549 -0.49347 -0.49200 -0.48722 -0.48293 -0.48131 -0.47440 -0.46894 -0.46788 -0.46492 -0.46255 -0.45899 -0.45618 -0.44866 -0.44409 -0.43870 -0.41757 -0.41305 -0.40028 -0.39590 -0.39335 -0.38997 -0.37778 -0.37033 -0.35676 -0.32686 -0.32531 -0.31770 -0.29743 -0.29495 -0.17767 -0.14114 -0.13369 -0.12299 -0.11598 -0.10485 -0.10053 -0.09335 -0.08363 -0.07952 -0.06893 -0.05993 -0.05607 -0.05245 -0.03451 -0.02940 -0.02278 -0.01406 -0.00900 -0.00512 0.00364 0.00757 0.00870 0.01227 0.01727 0.01994 0.02254 0.02777 0.02997 0.03475 0.03863 0.04340 0.04447 0.04918 0.05626 0.05864 0.06842 0.06886 0.07373 0.07420 0.07626 0.08163 0.08466 0.08578 0.09094 0.10006 0.10627 0.10975 0.11263 0.12412 0.12582 0.13348 0.13848 0.14189 0.14575 0.14888 0.15787 0.15861 0.16766 0.17084 0.17415 0.18044 0.18265 0.18749 0.18929 0.19505 0.19808 0.20086 0.20672 0.21170 0.22206 0.22915 0.23305 0.23640 0.24463 0.24810 0.25509 0.26038 0.26375 0.27060 0.27215 0.27644 0.28320 0.28572 0.28736 0.29420 0.29846 0.30392 0.30623 0.31033 0.31431 0.31740 0.32750 0.33247 0.33784 0.34637 0.34918 0.35100 0.35653 0.36029 0.36901 0.37954 0.38556 0.39254 0.39396 0.40123 0.41505 0.42148 0.43465 0.44297 0.45084 0.45397 0.47132 0.47447 0.48594 0.50215 0.51150 0.51376 0.51842 0.53142 0.54523 0.55010 0.55785 0.56557 0.58066 0.58134 0.60246 0.61055 0.61875 0.62794 0.63887 0.64321 0.66285 0.67325 0.71008 0.72200 0.74127 0.74647 0.75390 0.76544 0.76812 0.78675 0.80669 0.81039 0.81544 0.83007 0.83696 0.84004 0.84706 0.85372 0.86098 0.87396 0.87510 0.87927 0.89225 0.91487 0.92228 0.92504 0.93033 0.94097 0.95996 0.97045 0.97209 0.98263 0.99156 0.99829 1.00688 1.02334 1.03364 1.04092 1.05685 1.05808 1.06982 1.08973 1.10177 1.11498 1.12050 1.14003 1.15715 1.16478 1.19094 1.20858 1.21692 1.23673 1.26374 1.28828 1.30904 1.34523 1.36401 1.42514 1.43980 1.45122 1.65658 1.68214 1.74864 22.20113 22.28769 22.31232 22.36091 22.38254 22.40378 22.42548 22.46374 22.47206 22.47249 22.48391 22.49110 22.49620 22.50881 22.51303 22.56243 22.58386 22.59250 22.61750 22.65144 22.68428 22.71105 31.31300 41.40289 41.45906 41.48593 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 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 -0.316562 -0.183901 -0.413565 -0.097593 -0.425512 -0.378738 -0.020497 -0.523341 -0.318326 -0.302078 -0.693473 -0.683852 0.161084 -0.121674 0.322671 0.485847 -0.416094 -0.378387 -0.391336 -0.339039 -0.233189 -0.238899 -0.247308 -0.238429 -0.243997 -0.231250 0.318336 0.280387 0.286245 0.278167 0.304226 0.289285 0.276151 0.253317 0.275693 0.287069 0.255420 0.269933 0.244230 0.246946 0.273283 0.235233 0.246656 0.348769 0.284730 0.252192 0.282657 0.221286 0.246296 0.237888 0.245965 0.236164 0.248281 0.242633 1.00000 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 -0.316562 -0.183901 -0.064797 -0.097593 0.173211 0.185675 0.283729 0.042095 0.210684 0.240410 0.067635 0.071320 0.161084 -0.121674 0.322671 0.485847 -0.131364 -0.126196 -0.108679 -0.117754 0.013108 -0.001011 -0.001343 -0.002265 0.004284 0.011383 1.00000 6.31621491e+00 -4.39036850e-01 -2.40718289e-01 2.74852812e+02 1.37495581e+01 2.59232652e+02 1.36120313e+01 4.07200476e-01 1.85730006e+02 -13.5018 -8.6400 -0.0004 0.0003 0.0004 0.9906 11.7659 19.3238 33.6828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7866 17.7079 33.2630 36.4715 48.9035 56.2597 73.5867 82.9898 91.8754 117.6294 126.1749 142.4570 159.8148 186.8753 202.0854 209.2134 220.6361 245.5131 253.5413 265.5642 283.9594 300.2697 313.3503 322.4568 331.3256 360.9084 371.5672 387.7097 399.4377 404.9405 407.9251 454.1557 462.6190 472.0716 490.6632 564.1326 587.5554 609.7810 614.3680 617.0030 646.2878 670.0253 692.1699 700.6470 713.1825 725.6497 744.6552 769.3486 773.6367 776.8560 797.1192 810.1409 823.4426 849.0717 857.4962 873.0792 883.7106 902.0720 917.7270 926.5178 933.6633 941.7112 948.1692 979.2362 985.9652 987.2109 992.6005 995.6795 999.5895 1004.7575 1007.7732 1010.7144 1019.1028 1027.1134 1029.3622 1043.5508 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