Gaussian 09 GINC-KIMIK2022 CBGUSER 000053054 EM64L-G09RevD.01 18-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 470.0895999999997 0 1 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21600.inp" -scrdir="/scratch/" chk=000053054.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 000053054 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 35 35 35 35 16 12 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 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 3 3 3 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 6 7 8 9 32 10 11 33 12 16 13 17 14 18 15 19 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 29 43 30 44 31 45 28 46 29 47 30 48 31 49 1.7209 1.7209 1.721 1.7211 1.4384 1.415 1.4915 1.5257 1.1009 1.5146 1.5164 1.1008 1.3948 1.3949 1.3781 1.3782 1.3833 1.3836 1.3826 1.3826 1.3949 1.0866 1.3949 1.0854 1.3949 1.0858 1.3948 1.0857 1.3949 1.0866 1.395 1.0852 1.3949 1.0858 1.3948 1.0858 1.3949 1.087 1.395 1.0871 1.3948 1.0871 1.3949 1.087 1.3949 1.087 1.3949 1.087 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 8 8 9 5 5 5 10 10 11 6 6 12 6 6 13 7 7 14 7 7 15 8 8 20 9 9 21 10 10 22 11 11 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 31 16 16 28 17 17 29 18 18 30 19 19 31 1 1 20 2 2 21 3 3 22 4 4 23 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 9 32 9 32 32 10 11 33 11 33 33 12 16 16 13 17 17 14 18 18 15 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 31 45 45 28 46 46 29 47 47 30 48 48 31 49 49 20 24 24 21 25 25 22 26 26 23 27 27 110.8912 110.9591 110.801 107.567 113.6972 105.7875 107.6666 110.0972 111.7751 108.4871 112.8958 105.4389 107.8332 119.9983 119.9966 120.0052 118.7747 118.7672 122.4581 119.1745 119.1711 121.6544 119.1053 119.1109 121.7838 119.9955 121.0025 119.0014 118.7723 121.855 119.3715 119.1699 121.6113 119.2182 119.103 121.6151 119.2808 120.0 121.4575 118.5395 118.7709 122.446 118.778 119.1763 122.1488 118.6713 119.115 122.1037 118.778 120.0036 119.1949 120.8015 120.0075 119.1959 120.7966 120.0095 119.1962 120.7942 120.0084 119.1902 120.8014 119.9979 119.2055 120.7964 120.0031 119.1948 120.8018 119.9929 119.2078 120.7991 119.9937 119.2028 120.8034 120.0017 120.0005 119.9978 120.0075 120.0044 119.9881 120.0103 119.9927 119.997 120.0072 119.9967 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 5 5 9 9 32 32 5 5 8 8 32 32 5 5 11 11 33 33 5 5 10 10 33 33 6 6 16 16 6 6 12 12 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 7 7 19 19 7 7 15 15 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 25 25 25 25 26 26 26 26 27 27 27 27 6 6 6 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 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 8 9 32 10 11 33 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 15 19 15 19 15 19 20 34 20 34 24 38 24 38 21 35 21 35 25 39 25 39 22 36 22 36 26 40 26 40 23 37 23 37 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 31 45 31 45 28 46 28 46 29 47 29 47 30 48 30 48 31 49 31 49 1 24 1 24 2 25 2 25 3 26 3 26 4 27 4 27 1 20 1 20 2 21 2 21 3 22 3 22 4 23 4 23 147.5872 -85.1192 32.3185 146.3673 -87.3142 31.455 -150.0487 29.9975 84.2596 -95.6942 -33.678 146.3681 149.9544 -30.007 -84.2701 95.7685 32.5777 -147.3837 -150.0469 29.9954 84.2683 -95.6894 -33.2171 146.8252 149.9582 -29.9965 -85.266 94.7793 30.8015 -149.1532 -179.9425 0.351 0.0114 -179.6951 179.949 0.5913 -0.0049 -179.3626 -179.9499 -0.3371 0.0101 179.6228 179.9496 -0.8904 -0.0103 179.1497 -179.9479 0.3574 0.0087 -179.686 179.9544 0.651 -0.0022 -179.3055 -179.9403 -0.315 0.0132 179.6384 179.9466 -0.7152 -0.0069 179.3313 -0.0195 -179.929 179.6928 -0.2166 -0.0138 179.9069 -179.6364 0.2843 -0.0156 -179.941 179.6865 -0.2389 -0.0222 179.9062 -179.6563 0.2721 0.0065 -179.8566 179.3828 -0.4803 0.0143 179.838 -179.1769 0.6467 0.0026 -179.8493 179.3303 -0.5215 0.0096 179.8712 -179.3508 0.5108 179.9895 0.0212 -0.1025 179.9292 179.9801 0.0182 0.0607 -179.9012 179.986 0.0162 -0.0898 179.9404 179.9869 0.0252 0.0597 -179.902 -179.983 -0.0146 -0.1221 179.8462 -179.9804 -0.0185 0.1988 -179.8392 -179.9795 -0.0096 -0.13 179.8399 -179.9806 -0.0188 0.16 -179.8782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 28441 NPrTT= 141416 LenC2= 22388 LenP2D= 66689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 5.68D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00285 0.00512 0.00608 0.01340 0.01570 0.01586 0.01625 0.01689 0.01859 0.02123 0.02152 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02165 0.02167 0.02172 0.02180 0.02194 0.02199 0.02213 0.02232 0.02237 0.02252 0.02276 0.02294 0.02301 0.02327 0.02399 0.02409 0.05897 0.06297 0.06461 0.07154 0.08494 0.08858 0.15292 0.15802 0.15938 0.15991 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16016 0.16019 0.16038 0.18680 0.18719 0.19455 0.19832 0.20984 0.21985 0.22003 0.22013 0.22019 0.22963 0.23009 0.23037 0.23658 0.23979 0.24064 0.24284 0.24373 0.24953 0.24994 0.25000 0.25001 0.25061 0.25089 0.25765 0.27657 0.30131 0.30394 0.31632 0.33473 0.33478 0.33487 0.33577 0.33806 0.33854 0.34896 0.35153 0.35156 0.35161 0.35162 0.35163 0.35168 0.35170 0.35219 0.35248 0.35286 0.35310 0.35323 0.35334 0.35379 0.35465 0.35539 0.40592 0.42263 0.42449 0.42486 0.42547 0.42623 0.43143 0.43249 0.43316 0.43964 0.46054 0.46345 0.46463 0.46474 0.46479 0.46487 0.46498 0.46543 0.46658 0.47474 0.47741 0.48135 0.48183 0.48380 0.49018 0.55633 RFO step: Lambda=-2.02371243D-08. 1 2 3 0.00152565 0.00000118 0.00000000 0.00000068 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.44907 3.44568 3.44912 3.44578 2.79520 2.79450 2.88641 2.89770 2.09865 2.88663 2.89787 2.09866 2.67666 2.67499 2.67430 2.68021 2.67659 2.67499 2.67424 2.68018 2.66771 2.07223 2.67240 2.07297 2.66768 2.07221 2.67240 2.07295 2.67071 2.06630 2.66494 2.06975 2.67064 2.06632 2.66494 2.06977 2.66160 2.06669 2.65895 2.06679 2.66159 2.06666 2.65897 2.06679 2.65936 2.06718 2.66517 2.06695 2.65938 2.06716 2.66516 2.06695 2.00152 1.85777 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0.00005 0.00002 -0.00004 0.00008 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00002 0.00005 -0.00017 -0.00014 -0.00004 -0.00003 -0.00008 -0.00007 -0.00001 -0.00002 0.00007 0.00006 0.00000 -0.00001 0.00010 0.00009 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00004 0.00005 0.00010 0.00008 0.00005 0.00004 0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 -0.00007 -0.00008 0.00001 -0.00003 0.00001 -0.00004 -0.00007 -0.00003 -0.00006 -0.00002 0.00003 0.00003 0.00003 0.00004 3.44911 3.44571 3.44913 3.44579 2.79503 2.79464 2.88650 2.89769 2.09868 2.88666 2.89781 2.09866 2.67668 2.67494 2.67424 2.68023 2.67659 2.67498 2.67423 2.68020 2.66769 2.07223 2.67244 2.07297 2.66770 2.07221 2.67241 2.07295 2.67075 2.06630 2.66493 2.06975 2.67066 2.06633 2.66494 2.06976 2.66162 2.06669 2.65894 2.06680 2.66159 2.06667 2.65897 2.06679 2.65934 2.06718 2.66519 2.06695 2.65938 2.06716 2.66517 2.06695 2.00154 1.85774 1.94631 1.90301 1.96224 1.90247 1.89104 1.85766 1.94636 1.90334 1.96183 1.90261 1.89103 2.08244 2.12191 2.07853 2.10332 2.10285 2.07701 2.08273 2.12157 2.07857 2.10319 2.10296 2.07703 2.11165 2.09564 2.07588 2.11185 2.09144 2.07990 2.11159 2.09566 2.07592 2.11185 2.09133 2.08001 2.10638 2.08190 2.09479 2.10927 2.08764 2.08627 2.10640 2.08197 2.09470 2.10926 2.08765 2.08628 2.06973 2.10994 2.10352 2.06900 2.11138 2.10281 2.06976 2.10998 2.10344 2.06898 2.11139 2.10281 2.07451 2.10762 2.10106 2.07217 2.11084 2.10015 2.07446 2.10766 2.10107 2.07218 2.11083 2.10015 2.07761 2.08000 2.12556 2.07854 2.07763 2.12701 2.07752 2.08008 2.12557 2.07849 2.07768 2.12701 3.07090 -1.06640 1.02103 3.07012 -1.06770 1.01996 -2.78448 0.38364 1.36284 -1.75222 -0.73426 2.43386 2.14933 -0.99557 -2.04887 1.08941 0.05483 -3.09007 -2.77807 0.39053 1.36949 -1.74509 -0.72742 2.44118 2.15879 -0.98673 -2.03975 1.09791 0.06386 -3.08167 -3.11049 0.02582 0.00524 3.14155 3.11286 -0.04504 -0.00226 3.12302 3.12881 -0.01302 -0.00951 3.13184 -3.13745 0.00687 0.00088 -3.13799 -3.10993 0.02653 0.00532 -3.14140 3.11218 -0.04593 -0.00246 3.12261 3.12805 -0.01393 -0.00967 3.13154 -3.13676 0.00790 0.00096 -3.13756 -0.00317 -3.14123 -3.13954 0.00559 0.00971 -3.13482 -3.13164 0.00701 -0.00308 -3.14103 -3.13960 0.00563 0.00989 -3.13473 -3.13133 0.00724 -0.00267 3.13744 -3.12783 0.01227 0.00723 -3.14150 -3.13709 -0.00263 -0.00252 3.13761 -3.12747 0.01265 0.00720 -3.14148 -3.13746 -0.00295 -3.13878 -0.00195 -0.00071 3.13613 3.13809 -0.00131 -0.00058 -3.13998 -3.13888 -0.00209 -0.00091 3.13587 3.13788 -0.00144 -0.00071 -3.14002 -3.14151 0.00484 0.00156 -3.13528 3.13673 -0.00706 0.00223 -3.14156 -3.14154 0.00486 0.00151 -3.13527 3.13687 -0.00700 0.00231 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.008237 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.047267e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 6 7 8 9 32 10 11 33 12 16 13 17 14 18 15 19 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 28 42 29 43 30 44 31 45 28 46 29 47 30 48 31 49 1.8252 1.8234 1.8252 1.8234 1.4792 1.4788 1.5274 1.5334 1.1106 1.5275 1.5335 1.1106 1.4164 1.4155 1.4152 1.4183 1.4164 1.4155 1.4151 1.4183 1.4117 1.0966 1.4142 1.097 1.4117 1.0966 1.4142 1.097 1.4133 1.0934 1.4102 1.0953 1.4132 1.0935 1.4102 1.0953 1.4085 1.0936 1.4071 1.0937 1.4085 1.0936 1.4071 1.0937 1.4073 1.0939 1.4103 1.0938 1.4073 1.0939 1.4103 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 8 8 9 5 5 5 10 10 11 6 6 12 6 6 13 7 7 14 7 7 15 8 8 20 9 9 21 10 10 22 11 11 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 31 16 16 28 17 17 29 18 18 30 19 19 31 1 1 20 2 2 21 3 3 22 4 4 23 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 7 8 9 32 9 32 32 10 11 33 11 33 33 12 16 16 13 17 17 14 18 18 15 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 31 45 45 28 46 46 29 47 47 30 48 48 31 49 49 20 24 24 21 25 25 22 26 26 23 27 27 114.6789 106.4425 111.5192 109.0289 112.4326 109.0069 108.3411 106.4379 111.5247 109.0582 112.3931 109.0125 108.3465 119.3181 121.5753 119.0893 120.5001 120.4991 119.0005 119.3316 121.5572 119.0935 120.5006 120.4935 119.0055 120.9898 120.0697 118.9398 121.0029 119.8283 119.1688 120.9851 120.073 118.9413 121.0006 119.8212 119.1782 120.6875 119.2825 120.0233 120.8527 119.6171 119.5301 120.6879 119.2858 120.0196 120.8502 119.613 119.5366 118.5865 120.8914 120.5218 118.5439 120.9747 120.4812 118.5889 120.8933 120.5175 118.5428 120.976 120.481 118.8604 120.7588 120.3807 118.7287 120.9387 120.3313 118.8574 120.7601 120.3825 118.7278 120.9406 120.3303 119.0389 119.175 121.7855 119.0923 119.0399 121.8677 119.0327 119.1805 121.7863 119.0882 119.0422 121.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 5 5 9 9 32 32 5 5 8 8 32 32 5 5 11 11 33 33 5 5 10 10 33 33 6 6 16 16 6 6 12 12 6 6 17 17 6 6 13 13 7 7 18 18 7 7 14 14 7 7 19 19 7 7 15 15 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 25 25 25 25 26 26 26 26 27 27 27 6 6 6 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 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 8 9 32 10 11 33 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 15 19 15 19 15 19 20 34 20 34 24 38 24 38 21 35 21 35 25 39 25 39 22 36 22 36 26 40 26 40 23 37 23 37 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 31 45 31 45 28 46 28 46 29 47 29 47 30 48 30 48 31 49 31 49 1 24 1 24 2 25 2 25 3 26 3 26 4 27 4 27 1 20 1 20 2 21 2 21 3 22 3 22 4 23 4 175.9524 -61.0883 58.502 175.9028 -61.1863 58.4332 -159.4651 22.0633 78.1503 -100.3213 -42.0001 139.5283 123.0312 -57.1585 -117.5001 62.3103 3.0347 -177.1549 -159.2477 22.2974 78.388 -100.0669 -41.7478 139.7973 123.723 -56.5176 -116.8373 62.922 3.6834 -176.5572 -178.207 1.4912 0.303 180.0012 178.3439 -2.6011 -0.1311 178.9238 179.2731 -0.7374 -0.5401 179.4494 -179.7685 0.3853 0.0447 -179.8015 -178.1869 1.5181 0.3064 -179.9885 178.3149 -2.6267 -0.1437 178.9148 179.2088 -0.8171 -0.5541 179.4201 -179.7068 0.4742 0.0561 -179.7629 -0.1828 -179.9808 -179.8844 0.3177 0.5553 -179.6094 -179.4343 0.401 -0.1757 -179.9692 -179.884 0.3225 0.5646 -179.6076 -179.4097 0.4181 -0.1542 179.759 -179.2022 0.7111 0.4164 -179.9929 -179.7372 -0.1466 -0.1435 179.7729 -179.1951 0.7213 0.4122 -179.9931 -179.7687 -0.174 -179.8405 -0.1134 -0.0418 179.6853 179.7996 -0.0775 -0.0365 -179.9136 -179.849 -0.1225 -0.0547 179.6719 179.7897 -0.0795 -0.039 -179.9082 -179.993 0.2802 0.0935 -179.6334 179.7204 -0.4024 0.1272 -179.9956 -179.9934 0.2805 0.0899 -179.6363 179.7278 -0.4029 0.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 470.0895999999997 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.050540 0.000000 12.733977 9.583976 0.000000 9.787759 12.448298 10.004741 0.000000 6.654072 6.650088 6.623506 6.657858 0.000000 6.002228 6.002355 7.882009 7.029834 1.438381 0.000000 7.900177 6.968225 6.002319 6.002388 1.414985 2.350036 0.000000 4.510689 6.742348 8.958418 7.362296 2.414219 1.491539 3.595757 0.000000 6.760519 4.476703 7.928562 8.331948 2.440321 1.525652 3.104001 2.526148 0.000000 8.987913 7.257536 4.487696 6.738534 2.401897 3.606446 1.514623 4.808178 4.032875 0.000000 8.003464 8.285032 6.737945 4.485960 2.427696 3.132717 1.516429 4.069380 4.235713 2.526028 0.000000 4.000144 7.178174 10.268056 7.509164 3.658327 2.500071 4.635262 1.394779 3.305254 5.989112 4.848587 0.000000 7.176281 4.000167 8.985162 8.786967 3.656197 2.500143 4.077055 3.281829 1.378051 5.098709 5.013341 3.533278 0.000000 10.275922 7.349237 4.000170 7.154305 3.628007 4.621728 2.500081 5.963414 4.778850 1.383330 3.285696 7.055644 5.626784 0.000000 9.059967 8.721870 7.168429 4.000206 3.646786 4.100973 2.500140 5.128561 5.005532 3.293377 1.382579 5.691377 5.504066 3.526734 0.000000 4.000022 7.360194 8.831565 7.904361 2.785967 2.500187 4.156119 1.394940 3.405558 5.079080 4.679301 2.416030 4.387647 6.371522 5.921090 0.000000 7.359129 4.000155 7.172371 9.210960 2.782533 2.500146 3.470079 3.381033 1.378168 3.896251 4.861485 4.388139 2.415966 4.594920 5.726711 3.797199 0.000000 8.842995 7.802636 4.000004 7.337908 2.757081 4.146015 2.500288 5.061633 4.633522 1.383625 3.386527 6.374757 5.878588 2.415977 4.383534 4.945638 4.233233 0.000000 7.303325 9.213351 7.321223 4.000074 2.793227 3.532061 2.500230 3.986929 4.904467 3.377277 1.382599 4.719712 5.777414 4.364887 2.415946 4.323394 5.533175 3.770486 0.000000 2.703352 8.142786 11.329610 8.176251 4.782535 3.781898 5.864095 2.415908 4.548011 7.162493 5.982990 1.394936 4.762179 8.308962 6.873240 2.789729 5.483388 7.382183 5.608416 0.000000 8.141455 2.703435 9.344456 10.070528 4.779490 3.781933 5.128520 4.527468 2.386449 5.907043 6.203480 4.763005 1.394876 6.239102 6.613821 5.483478 2.789727 6.662587 7.062921 5.868918 0.000000 11.333747 7.984768 2.703385 8.108597 4.751035 5.847644 3.781886 7.133592 5.906622 2.395903 4.526690 8.304890 6.800081 1.394905 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8.277225 5.018575 5.839713 7.195468 7.097348 0.000000 9.508875 2.921795 11.348632 8.002462 5.711315 4.747561 5.580199 5.707244 3.456588 6.944550 5.668895 5.806832 2.188170 7.356623 5.004206 6.833841 3.925040 8.037126 6.815071 6.981617 1.093700 8.723042 5.674368 7.864410 3.450474 9.308290 7.326986 7.907011 2.176513 9.590016 6.807700 4.706036 4.797240 5.211842 2.511790 6.776189 4.263074 7.086891 5.020298 8.018101 7.501137 7.344595 0.000000 12.134787 9.637153 2.923607 8.610302 5.827416 7.133891 4.725636 8.206664 7.355034 3.455011 5.307842 9.539725 7.979725 2.184997 5.806986 8.107951 7.333876 3.925166 5.854553 10.627226 8.551109 1.093631 6.721669 9.352817 7.935159 3.448193 6.767210 10.520795 8.514001 2.178104 7.137679 7.447381 4.810230 9.842064 8.256967 2.503929 5.784719 7.191651 7.115126 5.018513 5.861530 11.641442 9.216683 0.000000 11.365620 8.010857 9.492606 2.921739 5.716693 5.593230 4.747617 6.959247 5.682133 5.700840 3.456542 7.376909 5.011182 5.797684 2.188180 8.047520 6.831715 6.825654 3.925056 8.743367 5.679910 6.968932 1.093696 9.320182 7.342139 7.852719 3.450489 9.606425 6.817961 7.893367 2.176518 4.812981 4.706635 6.800448 4.264642 5.204575 2.511959 8.023974 7.520799 7.080909 5.020324 9.239818 5.576049 7.330962 0.000000 2.923399 9.194853 9.206919 10.777525 4.775554 4.752301 6.210829 3.452239 5.559048 6.519596 7.117775 3.919395 6.833557 7.827021 8.260917 2.185245 5.393575 5.842532 7.117400 3.447673 7.785515 8.470948 9.264999 1.093903 6.546534 6.663108 8.243902 2.175809 7.638321 7.937784 9.234698 5.506187 6.682830 5.015913 7.252556 8.498971 8.524009 2.519868 4.603866 4.880037 6.430999 4.346107 8.782048 9.516863 10.188751 0.000000 8.245527 2.921063 9.696689 10.592776 5.105206 4.746283 5.410987 5.188170 3.454968 6.161502 6.536041 5.869083 3.921480 6.613159 6.689937 5.429254 2.184291 6.844496 7.716965 6.666484 3.448998 7.635426 7.961981 6.281884 1.093782 7.836034 8.843104 6.832618 2.177951 8.176001 8.929996 5.593284 4.611992 6.071449 5.018394 6.424208 6.006822 5.300879 2.512438 6.819247 7.898048 7.388086 4.346837 8.189491 8.326451 6.768273 0.000000 9.209192 10.779230 2.923587 9.185446 4.776042 6.211677 4.752157 6.520950 7.119409 3.452217 5.555655 7.829651 8.254901 3.919450 6.825266 5.842862 7.128103 2.185219 5.393218 8.473935 9.259767 3.447688 7.775463 6.664000 8.253385 1.093893 6.543116 7.939971 9.236423 2.175829 7.630371 6.682098 5.507533 8.502099 8.512624 5.015956 7.242925 4.878739 6.450726 2.519796 4.610059 9.520534 10.179328 4.346068 8.769791 6.499939 8.518567 0.000000 9.682950 10.584871 8.256071 2.921129 5.099977 5.402582 4.746301 6.150895 6.528059 5.192620 3.454951 6.603691 6.675625 5.881254 3.921507 6.831655 7.714742 5.428344 2.184316 7.624618 7.948615 6.680218 3.449016 7.822123 8.840099 6.284082 1.093784 8.163042 8.922012 6.841673 2.177938 4.601940 5.593182 6.417285 5.986730 6.087002 5.018406 6.806156 7.900533 5.292983 2.512588 8.179735 8.309530 7.405672 4.346834 8.503594 9.773655 6.766959 0.000000 0.0864278 0.0637159 0.0584651 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= 328 328 328 328 329 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 28441 NPrTT= 141416 LenC2= 22214 LenP2D= 65840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 6.90D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 323 326 329 329 329 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2914.66703782473 -2914.76687658135 -0.099838756621 -2915.07229951973 -0.305422938387 -2915.05957802981 0.012721489919 -2915.18952221024 -0.129944180424 -2915.19576255507 -0.006240344830 -2915.19601834725 -0.000255792181 -2915.19605985554 -0.000041508289 -2915.19609594377 -0.000036088236 -2915.19611572201 -0.000019778235 -2915.19610478473 0.000010937278 -2915.19612086498 -0.000016080248 -2915.19612115308 -0.000000288103 -2915.19612115554 -0.000000002453 -2915.19612115584 -0.000000000300 -2915.19612115594 -0.000000000103 -2915.19612115599 -0.000000000055 -2915.19612116 17 2.906870165052e+03 -1.370321661359e+04 4.465660616601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451836 IEndB= 451836 NGot= 939524096 MDV= 939232163 LenX= 939232163 LenY= 939088838 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. -4.87215059e-02 1.06690927e-02 -7.00150630e-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 17 17 17 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035581721 -0.021377767 0.020438223 -0.008818796 0.043608999 -0.012208382 0.035067405 0.022027002 0.020870821 0.010328218 -0.043322068 -0.012005869 -0.012144828 -0.000565193 0.028851547 -0.002942365 -0.002713160 -0.018287536 0.020819587 0.010160350 -0.017321546 0.007598064 0.005380995 0.004114477 0.009865217 -0.040822295 0.013108133 -0.026775221 -0.017791449 -0.009803393 -0.009482100 0.030588840 0.009513523 -0.002892623 -0.002045458 -0.003504929 -0.007120876 0.008816899 -0.014796799 0.010756556 0.006884513 -0.004667657 0.005789836 -0.006790838 -0.011911764 -0.000360767 0.001901826 0.009203060 0.002012214 0.019694378 0.011099506 0.003891643 0.000413918 0.017342306 -0.001437892 -0.015842230 0.009993227 -0.008583609 -0.004228904 -0.009952390 -0.008627418 0.000765314 -0.014973381 0.010248678 0.005538203 -0.010851713 0.008320245 -0.000215840 -0.014311891 0.001118550 0.000546205 0.012338077 0.004289749 0.009953586 0.010426205 -0.000793163 -0.000353039 0.014174106 -0.003828254 -0.009421373 0.010149441 0.022779236 0.013723944 -0.013040961 0.005694851 -0.027972312 0.007831775 -0.022587474 -0.014197167 -0.013229949 -0.006674590 0.027667967 0.007774890 0.000546066 -0.002510557 -0.007726825 -0.000378256 0.002900577 -0.007697214 0.001109453 -0.000079040 -0.006137050 -0.001149719 -0.005465857 -0.003495121 -0.001239099 -0.000151431 -0.006168669 0.000889090 0.005456028 -0.003610834 0.005511411 0.001891928 -0.000143414 0.003670504 -0.004838413 0.002851257 -0.005775820 -0.002141395 -0.000477175 -0.003713245 0.004473010 0.002811105 -0.004861235 -0.003110761 -0.001162808 -0.002332833 0.003707036 -0.004365741 0.004961584 0.003320770 -0.000955312 0.002482125 -0.003600675 -0.004431071 -0.002305832 -0.001355934 0.005375395 0.000563028 0.005843432 0.001728908 0.002452094 0.001476077 0.005438937 -0.000357665 -0.005828641 0.001804477 0.043608999 0.012541778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2915.23949094704 -2915.23950463935 -0.000013692314 -2915.23950460822 0.000000031138 -2915.23950469320 -0.000000084989 -2915.23950471146 -0.000000018257 -2915.23950471307 -0.000000001612 -2915.23950471312 -0.000000000049 -2915.23950471306 0.000000000065 -2915.23950471 8 2.904535621697e+03 -1.357933706004e+04 4.404950955429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 451836 IEndB= 451836 NGot= 939524096 MDV= 939232163 LenX= 939232163 LenY= 939088838 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 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 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 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1.17438 0.81391 0.75284 0.42656 0.88333 0.80521 0.90071 -0.11706 0.13094 -0.21722 1.17439 0.81390 0.75366 0.39610 0.78146 0.89662 0.91070 0.22193 -0.21581 -0.23680 1.17438 0.81391 0.75289 0.42600 0.88321 0.80552 0.90043 -0.11577 0.12929 -0.21789 1.17439 0.81390 0.75369 0.39598 0.78200 0.89682 0.90989 0.22042 -0.21569 -0.23450 1.17438 0.81403 0.75121 0.55728 0.88785 0.79883 0.92845 0.06491 0.21234 0.21308 1.17439 0.81401 0.75239 0.56051 0.76628 0.92954 0.91747 0.23688 0.18871 0.08861 1.17438 0.81403 0.75121 0.55739 0.88722 0.79925 0.92870 0.06631 0.21198 0.21228 1.17439 0.81401 0.75237 0.56050 0.76705 0.92974 0.91656 0.23540 0.18818 0.09032 1.17438 0.81399 0.75178 0.56615 0.91666 0.79472 0.90264 0.16423 0.24700 0.05868 1.17438 0.81398 0.75326 0.55946 0.75457 0.90798 0.94981 0.21479 0.01486 0.19909 1.17438 0.81399 0.75179 0.56605 0.91628 0.79520 0.90254 0.16712 0.24687 0.05529 1.17438 0.81398 0.75322 0.55935 0.75569 0.90818 0.94859 0.21492 0.01403 0.19923 1.17438 0.81408 0.75303 0.52397 0.91873 0.80847 0.88945 0.16524 0.21579 -0.05301 1.17437 0.81408 0.75226 0.52669 0.77582 0.89297 0.94980 0.22179 -0.08007 0.18203 1.17438 0.81408 0.75304 0.52386 0.91820 0.80893 0.88954 0.16754 0.21564 -0.05502 1.17437 0.81408 0.75228 0.52664 0.77672 0.89317 0.94865 0.22197 -0.08028 0.18212 1.17438 0.81406 0.75218 0.52618 0.87679 0.79837 0.94156 -0.03462 0.17564 0.18593 1.17438 0.81407 0.75295 0.53365 0.77280 0.94760 0.89654 0.22469 0.16130 -0.06558 1.17438 0.81406 0.75219 0.52612 0.87594 0.79870 0.94210 -0.03358 0.17501 0.18573 1.17438 0.81407 0.75295 0.53364 0.77317 0.94787 0.89589 0.22259 0.16121 -0.06297 1.17451 0.81398 0.75088 0.65291 0.81525 0.84789 0.86644 0.01094 0.19241 -0.01282 1.17452 0.81398 0.75132 0.65894 0.81834 0.82364 0.88645 0.23958 -0.02668 -0.01957 1.17451 0.81398 0.75088 0.65286 0.81798 0.84811 0.86348 0.01283 0.19170 -0.01405 1.17452 0.81398 0.75132 0.65884 0.81805 0.82337 0.88703 0.23828 -0.02714 -0.01794 0.51353 0.25424 0.51355 0.25390 0.51487 0.24890 0.51399 0.24359 0.51488 0.24911 0.51400 0.24390 0.51190 0.21556 0.51309 0.23024 0.51192 0.21604 0.51306 0.23044 0.51144 0.23275 0.51140 0.22916 0.51145 0.23276 0.51140 0.22920 0.51158 0.23317 0.51093 0.23078 0.51158 0.23319 0.51094 0.23079 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 Cl Cl Cl Cl O C C C C 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 -0.057261 -0.047255 -0.057288 -0.047328 -0.314437 -0.318252 -0.318769 0.446402 0.503844 0.448013 0.503111 -0.402367 -0.428790 -0.402754 -0.428502 -0.390246 -0.342176 -0.389519 -0.341557 -0.210130 -0.209768 -0.210176 -0.209737 -0.210470 -0.212402 -0.210662 -0.212815 -0.112396 -0.120513 -0.112282 -0.120298 0.232234 0.232556 0.236229 0.242420 0.236009 0.242103 0.272546 0.256669 0.272039 0.256505 0.255808 0.259437 0.255793 0.259400 0.255247 0.258283 0.255224 0.258277 0.00000 4.57905002e-03 2.90270652e-04 -7.62453522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0116 0.0007 -1.9380 1.9380 -230.9045 -216.7739 -209.7232 5.8188 -0.2369 0.0274 -11.7706 2.3600 9.4106 5.8188 -0.2369 0.0274 3.2402 0.8701 -7.4863 -0.5937 1.7124 -98.1894 -0.8349 -1.2658 61.8920 -72.8840 -13877.6973 -6657.1637 -7913.5328 687.2858 -14.7620 581.4325 4.2199 -33.7540 5.0244 -3358.9122 -3969.3629 -2735.6503 3.3357 -4.6475 158.1117 0 -2915.2395047 5.376E-9 9.392E-6 -8.7511663,1.7545955,6.9965708,4.3261606,-0.1761645,0.0203687 C01 [X(C26H18Cl4O1)] 0.0045791 0.0002903 -0.7624535 @ -0.000002607 0.000003363 0.000002313 0.000003193 0.000004252 -0.000000690 0.000000333 -0.000004780 -0.000000595 -0.000005324 -0.000000713 0.000001514 -0.000062248 0.000004261 0.000005032 0.000026256 0.000000443 0.000010568 0.000047165 -0.000005479 -0.000011905 0.000001977 0.000012790 0.000016937 -0.000004726 -0.000019481 -0.000017228 -0.000015519 0.000009795 -0.000008695 -0.000007669 0.000015910 0.000009025 -0.000012944 0.000002538 -0.000004768 -0.000003078 0.000002431 0.000004887 0.000004398 0.000000574 0.000001557 -0.000006723 -0.000006441 -0.000004307 0.000010465 -0.000008802 -0.000004871 0.000010057 0.000019117 0.000004960 0.000009593 -0.000011997 0.000009464 -0.000008581 -0.000008827 -0.000003084 0.000006696 0.000005256 -0.000011361 0.000000879 0.000002518 0.000002414 -0.000001051 -0.000004622 -0.000002865 -0.000004660 0.000002527 0.000004376 -0.000003614 -0.000001078 -0.000000964 0.000005186 -0.000001436 0.000012862 -0.000006804 -0.000005514 -0.000003489 -0.000006279 0.000001252 0.000009007 -0.000003689 0.000006248 0.000012597 -0.000000355 0.000008602 -0.000007680 0.000013768 0.000001204 0.000006113 0.000000861 -0.000015389 -0.000012663 0.000006186 -0.000009095 0.000000814 -0.000000411 -0.000003333 -0.000003978 -0.000003800 0.000000882 -0.000000944 -0.000002684 0.000000259 -0.000002900 0.000001075 -0.000000106 -0.000000910 0.000006366 -0.000000072 -0.000003647 0.000002775 0.000007142 -0.000002420 -0.000000914 -0.000004572 0.000003220 -0.000004181 0.000000229 -0.000000534 0.000007310 -0.000001846 -0.000000283 -0.000002727 0.000002857 -0.000000459 0.000000773 -0.000000628 -0.000001833 0.000003864 -0.000003111 -0.000001370 -0.000000942 0.000000665 -0.000002358 0.000001455 0.000004159 0.000002330 0.000002140 0.000004242 -0.000002847 0.000001850 -0.000003471 0.000000827 -0.000003092 -0.000002723 -0.000001166 470.0895999999997 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000053054 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H18Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 470.0895999999997 0 1 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22614.inp" -scrdir="/scratch/" chk=000053054-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 000053054 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 35 35 35 35 16 12 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 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 3 3 3 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000041 0.067735 0.024753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.498206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3354.6109593612 378 864 378 125 125 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.0895999999997 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.163571 0.000000 11.994691 11.696165 0.000000 11.700270 10.609767 10.158378 0.000000 6.764743 6.860003 6.764476 6.860575 0.000000 6.166973 6.172298 8.237329 6.821907 1.479159 0.000000 8.237240 6.818747 6.167024 6.172349 1.478783 2.490240 0.000000 4.640176 6.895159 8.893737 7.853788 2.408305 1.527424 3.778142 0.000000 6.871416 4.638930 8.817999 7.468357 2.490618 1.533397 3.009605 2.543981 0.000000 8.893753 7.850057 4.640120 6.893617 2.408027 3.778266 1.527536 4.799887 4.343611 0.000000 8.818618 7.465694 6.870374 4.638901 2.490465 3.010598 1.533485 4.344464 3.674514 2.543561 0.000000 4.105998 7.208402 10.263330 8.092344 3.713104 2.541262 4.969632 1.416425 3.269496 6.112488 5.256308 0.000000 7.806351 4.105813 9.757635 7.047983 3.607951 2.560623 3.742258 3.620007 1.415179 5.194021 3.962088 3.947400 0.000000 10.262054 8.084275 4.105968 7.210033 3.712231 4.969108 2.541505 6.111542 5.253721 1.416389 3.271308 7.408854 5.912029 0.000000 9.768181 7.051483 7.795913 4.105825 3.612450 3.752590 2.560679 5.204461 3.971749 3.614701 1.415146 5.925643 3.757960 3.940305 0.000000 4.109990 7.600666 8.379258 8.858050 2.741793 2.569251 4.215079 1.415543 3.495681 4.836500 5.067005 2.441226 4.773968 6.178059 6.126897 0.000000 6.947764 4.105325 8.708820 8.764604 3.062595 2.563288 3.609462 3.150651 1.418304 4.615617 4.660053 3.995717 2.441419 5.406653 5.027007 3.621744 0.000000 8.380675 8.858025 4.110022 7.594723 2.742234 4.215819 2.569125 4.837533 5.067988 1.415544 3.492877 6.180153 6.119777 2.441248 4.767806 4.519362 5.250855 0.000000 8.699572 8.757824 6.955468 4.105388 3.057327 3.601791 2.563283 4.606978 4.652976 3.155116 1.418291 5.399534 5.012445 4.006173 2.441442 5.240771 5.706301 3.621415 0.000000 2.794750 8.146707 11.077770 9.264605 4.845330 3.849553 6.207515 2.461344 4.535660 7.210285 6.562323 1.411691 5.253010 8.552674 7.307350 2.831617 5.013290 7.073473 6.576208 0.000000 8.691685 2.792733 10.530033 8.024030 4.796251 3.867155 4.790587 4.809225 2.462576 6.130194 5.106102 5.063219 1.414172 6.636474 4.684871 5.849209 2.831377 7.150291 6.276660 6.247353 0.000000 11.076478 9.256866 2.794683 8.146692 4.844526 6.207054 3.849698 7.209403 6.560107 2.461243 4.536595 8.552869 7.294233 1.411677 5.244115 7.071246 6.583850 2.831563 5.024086 9.606156 7.988867 0.000000 10.541180 8.028016 8.680516 2.792733 4.799954 4.799971 3.867194 6.140448 5.114941 4.804530 2.462520 6.651148 4.685941 5.057893 1.414171 7.156708 6.289715 5.842243 2.831396 8.003192 5.574541 6.239483 0.000000 2.795682 8.500808 9.343785 9.944123 4.141197 3.867286 5.616375 2.458273 4.703075 6.156415 6.409669 2.825533 5.904892 7.502934 7.472427 1.413278 4.719518 5.666662 6.443760 2.460134 6.906006 8.303364 8.430685 0.000000 7.926238 2.794702 9.547324 9.573150 4.390105 3.864634 4.677444 4.462261 2.460037 5.634135 5.661089 5.102649 2.827747 6.175529 5.753179 4.943705 1.410224 6.406722 6.840745 6.048296 2.462576 7.329185 6.980601 5.915680 0.000000 9.344993 9.943601 2.795793 8.493923 4.141382 5.616922 3.867211 6.157183 6.410376 2.458249 4.700568 7.504913 7.464630 2.825597 5.896698 5.666252 6.453911 1.413244 4.721729 8.305502 8.423314 2.460150 6.896804 6.675229 7.524825 0.000000 9.540254 9.567564 7.931259 2.794778 4.386730 4.672729 3.864641 5.628443 5.656324 4.464768 2.459996 6.171845 5.741181 5.111191 2.827772 6.398710 6.841904 4.941300 1.410226 7.324698 6.969412 6.057036 2.462604 7.516519 7.901479 5.915058 0.000000 1.825168 8.730211 10.642390 10.108660 4.990600 4.341882 6.452986 2.815008 5.103796 7.205004 7.033387 2.424743 6.081310 8.569834 7.962731 2.428525 5.295752 6.832218 7.009337 1.408459 7.055730 9.473017 8.781128 1.407272 6.387394 7.921911 7.908733 0.000000 8.725913 1.823373 10.414152 9.224221 5.085894 4.348933 5.161481 5.125531 2.815558 6.299106 5.830253 5.532722 2.425135 6.736017 5.588518 5.894194 2.426891 7.251445 7.065214 6.576082 1.407054 7.986357 6.651890 6.887232 1.410347 8.427817 7.936297 7.167873 0.000000 10.642252 10.104599 1.825197 8.726106 4.990247 6.453005 4.341907 7.204888 7.032642 2.814923 5.102858 8.570924 7.952152 2.424758 6.071958 6.830749 7.018455 2.428466 5.302919 9.474081 8.770150 1.408455 7.046157 7.920672 7.915433 1.407283 6.391873 9.164740 8.733377 0.000000 10.417164 9.223403 8.721798 1.823426 5.086294 5.164240 4.348933 6.302161 5.832332 5.124101 2.815476 6.742713 5.583178 5.534335 2.425131 7.251175 7.072141 5.888795 2.426876 7.992541 6.646342 6.576213 1.407066 8.427966 7.941722 6.881294 1.410342 8.736471 7.736312 7.164461 0.000000 6.613129 6.606617 8.659851 5.844121 2.119536 1.110559 2.734746 2.161311 2.157865 4.131715 2.635398 2.714884 2.607054 5.267748 3.215933 3.376693 3.457154 4.654006 3.048351 4.091515 4.019779 6.549619 4.021341 4.559838 4.617503 6.063336 3.877158 4.820018 4.815029 6.860762 4.280170 0.000000 8.659758 5.840208 6.613494 6.606883 2.119590 2.734582 1.110566 4.131431 2.634083 2.161488 2.158017 5.267007 3.203345 2.713916 2.607562 4.654440 3.057531 3.377830 3.457009 6.549062 4.009645 4.090989 4.020231 6.063725 3.882874 4.560846 4.617479 6.860686 4.276592 4.820329 4.815234 3.080842 0.000000 4.961182 6.960471 10.808192 7.545440 4.105652 2.740803 5.142141 2.182941 3.257251 6.447846 5.177863 1.096578 3.529055 7.667831 5.610860 3.438402 4.227950 6.705836 5.362143 2.166450 4.629926 8.902357 6.183471 3.922077 5.188612 8.082182 5.945358 3.415980 5.333328 9.059903 6.320542 2.552167 5.351981 0.000000 8.041445 4.964156 10.052087 6.136749 3.861628 2.763932 3.904099 3.850634 2.179544 5.423402 3.693461 3.988427 1.096969 6.162197 3.320737 5.150328 3.437942 6.353062 4.584488 5.340172 2.171493 7.566739 3.979152 6.262730 3.924681 7.724440 5.081573 6.318414 3.418109 8.229886 4.803339 2.343465 3.559990 3.348866 0.000000 10.806076 7.533656 4.961111 6.966156 4.104481 5.141207 2.741181 6.446307 5.173867 2.182933 3.261240 7.667075 5.594911 1.096565 3.523398 6.703265 5.367348 3.438423 4.240799 8.901311 6.165431 2.166444 4.627219 8.079600 5.946569 3.922129 5.200640 9.058027 6.310672 3.415986 5.338701 5.353185 2.550052 7.792226 5.828293 0.000000 10.068570 6.145416 8.025590 4.964244 3.868706 3.919677 2.763842 5.439228 3.710262 3.842563 2.179428 6.181387 3.328384 3.974518 1.096956 6.365416 4.605532 5.143264 3.437888 7.585615 3.984650 5.324309 2.171584 7.737732 5.100024 6.252263 3.924691 8.246239 4.815079 6.304256 3.418161 3.577766 2.344059 5.849636 3.088944 3.333462 0.000000 4.972604 7.671439 7.357645 8.925787 2.366815 2.772485 3.738387 2.171056 3.645372 4.070675 4.810722 3.430221 5.022084 5.373836 5.966011 1.093439 3.579566 3.634430 5.051661 3.924963 6.055681 6.155300 7.099341 2.177013 4.911274 4.698741 6.335855 3.422928 5.984739 5.850075 7.233113 3.683609 4.209380 4.340275 5.478114 5.992366 6.176649 0.000000 6.481923 4.965114 8.161498 9.270796 2.901152 2.762595 3.674336 3.020258 2.178666 4.395558 4.933940 4.065114 3.434432 5.274236 5.556009 3.042746 1.095263 4.772061 5.850870 4.904622 3.926640 6.304287 6.867169 4.091513 2.170463 5.885095 7.102619 4.892177 3.420680 6.548096 7.522754 3.825041 3.324866 4.560555 4.344164 5.437178 5.252210 2.808536 0.000000 7.360490 8.928826 4.972652 7.663413 2.368087 3.739781 2.772254 4.072875 4.813279 2.171103 3.641267 5.376954 5.962083 3.430258 5.017662 3.635964 5.062228 1.093450 3.573317 6.158727 7.096612 3.924919 6.049615 4.700738 6.344992 2.176952 4.903846 5.852981 7.236093 3.422869 5.977430 4.208368 3.685284 5.995674 6.167990 4.340318 5.474977 2.810763 4.513187 0.000000 8.141745 9.260285 6.499502 4.965271 2.890735 3.658682 2.762455 4.376915 4.920739 3.029704 2.178619 5.256409 5.537020 4.082143 3.434417 4.752484 5.845106 3.047486 1.095274 6.285637 6.850257 4.924092 3.926670 5.865102 7.096509 4.101272 2.170544 6.528332 7.511511 4.908563 3.420722 3.307200 3.824560 5.421578 5.227868 4.578332 4.344028 4.494709 5.791669 2.802504 0.000000 2.923822 8.608123 12.136838 9.647475 5.828417 4.725409 7.134599 3.455100 5.305929 8.207976 7.358033 2.185004 5.816062 9.539997 7.994212 3.925238 5.841515 8.110678 7.327189 1.093646 6.729321 10.627802 8.567575 3.448223 6.755540 9.355589 7.931956 2.178165 7.135636 10.522519 8.522149 4.811136 7.446550 2.503902 5.802450 9.841401 8.277225 5.018576 5.839713 7.195469 7.097349 0.000000 9.508876 2.921795 11.348632 8.002463 5.711315 4.747561 5.580199 5.707244 3.456588 6.944551 5.668895 5.806833 2.188170 7.356623 5.004206 6.833841 3.925040 8.037126 6.815071 6.981617 1.093700 8.723042 5.674368 7.864410 3.450474 9.308290 7.326986 7.907011 2.176513 9.590016 6.807699 4.706037 4.797240 5.211843 2.511790 6.776189 4.263074 7.086891 5.020298 8.018101 7.501138 7.344595 0.000000 12.134787 9.637152 2.923607 8.610302 5.827416 7.133891 4.725635 8.206664 7.355034 3.455011 5.307843 9.539725 7.979725 2.184997 5.806987 8.107951 7.333876 3.925166 5.854553 10.627226 8.551109 1.093630 6.721669 9.352817 7.935159 3.448193 6.767210 10.520795 8.514001 2.178104 7.137679 7.447382 4.810229 9.842064 8.256967 2.503929 5.784719 7.191650 7.115126 5.018513 5.861530 11.641442 9.216683 0.000000 11.365621 8.010856 9.492606 2.921739 5.716693 5.593231 4.747618 6.959247 5.682133 5.700841 3.456542 7.376910 5.011182 5.797684 2.188180 8.047520 6.831715 6.825655 3.925056 8.743367 5.679910 6.968933 1.093696 9.320182 7.342139 7.852719 3.450489 9.606426 6.817961 7.893367 2.176518 4.812981 4.706635 6.800449 4.264643 5.204575 2.511959 8.023974 7.520798 7.080909 5.020325 9.239819 5.576049 7.330962 0.000000 2.923400 9.194853 9.206918 10.777526 4.775554 4.752301 6.210829 3.452240 5.559049 6.519595 7.117775 3.919395 6.833557 7.827021 8.260917 2.185245 5.393575 5.842531 7.117400 3.447674 7.785515 8.470948 9.265000 1.093904 6.546534 6.663108 8.243902 2.175810 7.638322 7.937783 9.234698 5.506187 6.682830 5.015914 7.252556 8.498971 8.524010 2.519868 4.603866 4.880037 6.430998 4.346107 8.782049 9.516863 10.188751 0.000000 8.245527 2.921062 9.696689 10.592776 5.105205 4.746282 5.410986 5.188170 3.454968 6.161502 6.536041 5.869083 3.921480 6.613159 6.689937 5.429254 2.184291 6.844496 7.716964 6.666484 3.448998 7.635426 7.961981 6.281884 1.093781 7.836034 8.843104 6.832618 2.177951 8.176000 8.929995 5.593284 4.611992 6.071449 5.018393 6.424208 6.006823 5.300878 2.512438 6.819247 7.898047 7.388086 4.346837 8.189491 8.326451 6.768273 0.000000 9.209193 10.779229 2.923587 9.185446 4.776042 6.211677 4.752157 6.520950 7.119409 3.452217 5.555656 7.829651 8.254901 3.919450 6.825267 5.842862 7.128103 2.185219 5.393219 8.473935 9.259767 3.447688 7.775463 6.664001 8.253386 1.093893 6.543117 7.939971 9.236423 2.175829 7.630371 6.682097 5.507533 8.502099 8.512624 5.015955 7.242925 4.878739 6.450726 2.519796 4.610058 9.520534 10.179328 4.346068 8.769791 6.499938 8.518566 0.000000 9.682951 10.584871 8.256071 2.921129 5.099977 5.402583 4.746302 6.150895 6.528059 5.192621 3.454951 6.603691 6.675625 5.881255 3.921508 6.831656 7.714742 5.428344 2.184316 7.624618 7.948615 6.680219 3.449016 7.822123 8.840099 6.284083 1.093784 8.163042 8.922013 6.841673 2.177938 4.601940 5.593182 6.417285 5.986731 6.087002 5.018406 6.806156 7.900533 5.292983 2.512588 8.179735 8.309531 7.405672 4.346834 8.503595 9.773655 6.766959 0.000000 C26H18Cl4O 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 0 470.0895999999997 AuxInfo=1/0/N:12,16,13,17,14,18,15,19,20,24,21,25,22,26,23,27,8,9,10,11,28,29,30,31,6,7,1,2,3,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49ClClClClOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1s20s24;s2s21s25;s3s22s26;s4s23s27;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0864278 0.0637159 0.0584651 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= 28441 NPrTT= 141416 LenC2= 22214 LenP2D= 65840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 378 RedAO= T EigKep= 6.90D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 329 329 329 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2914.79390684456 -2914.86955482321 -0.075647978656 -2915.13276174710 -0.263206923886 -2915.11200356055 0.020758186550 -2915.22711977147 -0.115116210923 -2915.23909648566 -0.011976714185 -2915.23935342683 -0.000256941175 -2915.23943457634 -0.000081149503 -2915.23943106308 0.000003513253 -2915.23944866289 -0.000017599802 -2915.23944139839 0.000007264496 -2915.23945267525 -0.000011276864 -2915.23945294852 -0.000000273264 -2915.23945294980 -0.000000001284 -2915.23945295042 -0.000000000619 -2915.23945295044 -0.000000000016 -2915.23945295044 0.000000000001 -2915.23945295 17 2.904535884156e+03 -1.357933711873e+04 4.404950822263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 452452 IEndB= 452452 NGot= 939524096 MDV= 939231547 LenX= 939231547 LenY= 939088222 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523224 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 7.40D+02 7.59D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 1.81D+02 1.88D+00. 147 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 1.05D+00 1.08D-01. 147 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 1.05D-03 2.40D-03. 124 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 2.63D-07 2.99D-05. 22 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 4.79D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 8.38D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 737 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.275 -0.346 366.712 -12.419 0.037 299.622 462.815 -1.007 719.739 -28.596 0.200 544.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12875.600S 2017-05-18T03:29:41.000+02:00 -100.71349 -100.71346 -100.70635 -100.70633 -18.78905 -9.98255 -9.98252 -9.98039 -9.98038 -9.97408 -9.97406 -9.93873 -9.93872 -9.93656 -9.93656 -9.93553 -9.93553 -9.93487 -9.93487 -9.93475 -9.93473 -9.93183 -9.93181 -9.92909 -9.92906 -9.92793 -9.92792 -9.92742 -9.92740 -9.92327 -9.92327 -9.19250 -9.19247 -9.18537 -9.18535 -7.01826 -7.01823 -7.01111 -7.01108 -7.00457 -7.00454 -7.00415 -7.00412 -6.99743 -6.99741 -6.99707 -6.99705 -0.95932 -0.82557 -0.82397 -0.81740 -0.81589 -0.78699 -0.77821 -0.76974 -0.76819 -0.72844 -0.70784 -0.70577 -0.70524 -0.69795 -0.69681 -0.67925 -0.67886 -0.63131 -0.60648 -0.58327 -0.58036 -0.57204 -0.56898 -0.55577 -0.55447 -0.53777 -0.52954 -0.49022 -0.48778 -0.47323 -0.46816 -0.46530 -0.44390 -0.43915 -0.43009 -0.42991 -0.42850 -0.42221 -0.42146 -0.41110 -0.40846 -0.40745 -0.40329 -0.39995 -0.39651 -0.39437 -0.39228 -0.38265 -0.36487 -0.36430 -0.35807 -0.35680 -0.34814 -0.34731 -0.34009 -0.33525 -0.33501 -0.32944 -0.32544 -0.32438 -0.30128 -0.30078 -0.29189 -0.29095 -0.28786 -0.27903 -0.27900 -0.27226 -0.27218 -0.25661 -0.25468 -0.24938 -0.24651 -0.24091 -0.23742 -0.23079 -0.22338 -0.22144 -0.07405 -0.07057 -0.06877 -0.06489 -0.05812 -0.05619 -0.05020 -0.04665 -0.02532 -0.02493 -0.01864 -0.01824 0.04299 0.06409 0.06914 0.07299 0.07416 0.07881 0.08515 0.08657 0.08956 0.09435 0.10013 0.11290 0.11340 0.12705 0.12875 0.13488 0.13625 0.13901 0.14103 0.14184 0.14215 0.14807 0.15103 0.15352 0.15516 0.16713 0.16988 0.19081 0.19383 0.19568 0.19585 0.19759 0.20343 0.21063 0.22291 0.22539 0.23579 0.23927 0.24201 0.25261 0.25386 0.26971 0.27278 0.27694 0.28126 0.28189 0.28886 0.29036 0.29066 0.29448 0.29994 0.30415 0.31033 0.31464 0.31665 0.31995 0.32021 0.32835 0.33167 0.33287 0.33372 0.33693 0.33881 0.34275 0.34375 0.35202 0.35447 0.35620 0.35834 0.36009 0.36690 0.37511 0.37739 0.38317 0.38355 0.38553 0.39430 0.39598 0.39708 0.40178 0.40503 0.40575 0.40840 0.41080 0.41792 0.41934 0.42682 0.43108 0.43147 0.43702 0.44305 0.44896 0.45193 0.46007 0.46191 0.47814 0.48721 0.49260 0.50022 0.50490 0.50827 0.51071 0.51442 0.52177 0.53741 0.54326 0.54651 0.56906 0.58345 0.58810 0.59088 0.59558 0.60336 0.60553 0.60941 0.61103 0.61889 0.62789 0.62932 0.63465 0.63654 0.66865 0.67508 0.67923 0.68299 0.68610 0.68766 0.68984 0.69375 0.69773 0.70560 0.70871 0.72151 0.73292 0.73903 0.74091 0.76764 0.77157 0.77850 0.78323 0.78540 0.81146 0.82014 0.83890 0.84197 0.86467 0.87978 0.89217 0.89270 0.89572 0.90802 0.93262 0.93581 0.93791 0.95883 0.96444 0.97289 0.97735 0.97940 0.98566 0.99752 1.00628 1.03523 1.04046 1.05046 1.05177 1.05794 1.06825 1.07330 1.09632 1.10856 1.11282 1.12541 1.14222 1.16722 1.18216 1.18446 1.19589 1.20937 1.22829 1.24515 1.24549 1.30470 1.31196 1.34854 1.36158 1.37590 1.39463 1.40931 1.45791 1.48823 1.49271 1.49675 1.86105 5.86462 5.86492 5.87179 5.87182 5.89581 5.89650 5.90034 5.90044 5.90255 5.90306 5.90715 5.90751 8.78980 8.79754 8.80212 8.80584 22.24119 22.27689 22.34008 22.35677 22.49014 22.50119 22.53042 22.53251 22.54729 22.55480 22.55730 22.55849 22.60419 22.61649 22.62960 22.63818 22.65925 22.66737 22.68049 22.68712 22.68764 22.69489 22.75196 22.75425 22.77711 22.77958 41.57578 217.69046 217.69969 217.70334 217.70760 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 Cl Cl Cl Cl O C C C C 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 -0.057269 -0.047283 -0.057302 -0.047354 -0.314331 -0.318442 -0.318997 0.446446 0.504168 0.448044 0.503428 -0.402505 -0.428899 -0.402885 -0.428738 -0.390214 -0.342095 -0.389517 -0.341407 -0.210200 -0.209778 -0.210258 -0.209728 -0.210491 -0.212530 -0.210677 -0.212939 -0.112369 -0.120536 -0.112237 -0.120330 0.232218 0.232560 0.236274 0.242401 0.236064 0.242122 0.272572 0.256721 0.272077 0.256553 0.255852 0.259438 0.255844 0.259398 0.255256 0.258325 0.255231 0.258321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl Cl O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.057269 -0.047283 -0.057302 -0.047354 -0.314331 -0.086224 -0.086437 0.446446 0.504168 0.448044 0.503428 -0.166231 -0.186497 -0.166821 -0.186616 -0.117643 -0.085374 -0.117440 -0.084854 0.045652 0.049659 0.045587 0.049670 0.044765 0.045795 0.044554 0.045382 -0.112369 -0.120536 -0.112237 -0.120330 0.00000 -1.48213301e-03 -7.62022600e-01 5.23374581e-04 2.98275028e+02 -3.45539307e-01 3.66711578e+02 -1.24190093e+01 3.70012828e-02 2.99622066e+02 -4.6172 -2.7844 0.0013 0.0016 0.0020 3.4606 10.9349 17.3421 20.5875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8852 17.3281 20.5680 22.8733 28.1832 29.5276 34.1276 34.2904 43.7686 70.6056 96.7387 116.3385 118.2290 128.3947 135.1684 175.9493 182.7419 201.2444 243.3581 265.1290 278.2346 287.9862 295.6945 303.3728 316.6021 334.8373 337.1385 375.7520 395.3909 406.1168 406.6027 407.7490 408.1187 418.0680 435.7992 464.1411 495.6018 505.3372 506.3117 535.3124 586.5637 620.9188 622.6701 623.8075 624.8773 656.2738 665.7350 676.8180 693.6941 715.0542 718.0485 729.3497 729.4981 793.8505 794.8678 817.5671 819.7797 829.3517 832.1586 833.6307 835.0228 846.7817 851.6194 860.7989 886.5870 935.8297 949.6961 953.0164 955.8001 958.4757 965.6384 967.6039 977.2651 981.1579 993.4120 1000.0605 1000.6404 1001.8863 1008.7899 1071.1444 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