Gaussian 09 GINC-KIMIK2080 CBGUSER 000131811 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.17719999999974 0 1 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5199.inp" -scrdir="/scratch/" chk=000131811.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131811 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 79 32 16 16 16 14 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 78.9183361 31.9720718 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 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 17 24 8 14 14 15 38 11 12 13 8 9 10 26 11 27 12 28 29 13 30 31 32 33 34 35 36 37 15 16 17 18 19 20 22 39 23 40 21 41 24 42 25 43 25 44 45 1.8898 1.6879 1.7123 1.4227 1.3737 1.2254 1.4422 0.9731 1.4813 1.479 1.4798 1.5393 1.5387 1.5353 1.0948 1.5392 1.0983 1.5369 1.0966 1.0963 1.5379 1.0964 1.0965 1.0975 1.0957 1.0972 1.0972 1.0973 1.0973 1.5308 1.5306 1.5303 1.3756 1.3759 1.3464 1.395 1.0853 1.3949 1.0847 1.4248 1.0819 1.3775 1.0823 1.395 1.087 1.395 1.087 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 15 11 11 12 8 8 8 9 9 10 3 3 3 7 7 11 7 7 7 12 12 28 7 7 7 13 13 30 6 6 6 8 8 32 6 6 6 9 9 34 6 6 6 10 10 36 3 3 4 5 5 5 14 14 16 15 15 18 2 2 15 16 16 22 16 16 23 17 17 21 20 20 24 18 18 25 19 19 25 2 2 21 1 1 22 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 24 14 38 12 13 13 9 10 26 10 26 26 7 11 27 11 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 4 15 15 14 16 17 16 17 17 18 19 19 15 20 20 22 39 39 23 40 40 21 41 41 24 42 42 25 43 43 25 44 44 21 45 45 22 23 23 90.2968 116.0115 108.3635 108.5718 109.0223 108.82 108.6821 107.3713 111.3192 107.4931 110.1248 111.7052 109.6038 110.3751 108.4474 109.3814 108.7079 110.2963 109.373 109.9758 110.5086 109.8423 110.0372 107.0782 109.2242 110.2363 110.1079 109.9747 109.9872 107.2929 111.6231 108.5682 108.0352 109.5636 112.9822 105.8233 111.8236 109.7683 109.7169 109.8889 109.9643 105.4849 111.9651 109.6983 109.6811 109.8667 109.9459 105.4799 124.3475 110.7508 124.8783 98.7025 110.2382 109.6481 113.9987 112.7072 110.8806 118.5865 118.5924 122.8211 117.9722 115.2398 126.788 118.5902 122.5154 118.8902 118.5875 122.5424 118.8648 110.3615 125.57 124.0672 112.0582 124.5831 123.3586 120.0061 119.0784 120.9154 120.0074 119.0706 120.9218 112.0438 120.3372 127.619 119.9936 120.0187 119.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 14 14 14 8 8 38 38 38 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 3 3 3 7 7 7 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 4 4 4 5 5 14 14 17 17 5 5 14 14 16 16 15 15 19 19 15 15 18 18 2 2 15 15 16 16 39 39 16 16 40 40 17 17 41 41 20 20 42 42 18 18 43 43 19 19 44 44 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 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 17 17 24 24 8 8 8 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 15 20 21 45 7 11 27 4 15 14 16 17 8 32 33 8 32 33 9 34 35 9 34 35 10 36 37 10 36 37 3 11 27 3 11 27 3 11 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 5 16 17 5 16 17 18 19 18 19 18 19 2 20 2 20 2 20 22 39 22 39 23 40 23 40 21 41 21 41 25 43 25 43 25 44 25 44 24 42 24 42 2 45 2 45 1 23 1 23 1 22 1 22 -179.9687 -0.0156 0.0092 179.9794 -179.2034 60.2616 -60.6663 0.0095 -178.3021 -68.7673 171.5656 49.2222 -61.6049 177.522 63.1989 56.8073 -64.0657 -178.3889 58.865 -63.3657 -178.8444 -59.6751 178.0942 62.6155 -60.3206 177.4302 62.0175 57.9359 -64.3134 -179.726 -65.7245 55.4123 175.9 178.2831 -60.5801 59.9076 55.7316 176.8684 -62.6439 -58.0878 -178.795 63.1975 57.826 -62.8812 179.1112 179.7279 59.0207 -58.9869 57.2926 -63.6468 178.1669 -59.4827 179.5779 61.3917 179.6046 58.6652 -59.521 124.2798 -115.4293 2.2835 3.6117 123.9026 -118.3846 -115.9015 4.3893 122.1021 1.0772 123.2388 -121.0717 121.8657 -115.9727 -0.2832 -120.493 1.6687 117.3581 2.0328 124.1859 -120.1541 123.1315 -114.7155 0.9446 -118.9151 3.238 118.898 -58.5218 58.2998 -174.1666 123.1775 -120.0009 7.5327 -31.6049 148.4343 -141.522 38.5172 90.0095 -89.9513 1.916 -178.031 110.7943 -69.1527 -120.044 60.0089 -179.9412 -0.6921 0.0178 179.267 179.9468 0.7935 -0.0122 -179.1656 0.0173 -179.5889 179.9656 0.3593 -0.0197 179.8223 -179.2965 0.5454 0.0084 -179.8355 179.1934 -0.6504 -0.0098 -179.9112 179.6036 -0.2978 -0.0015 -179.9689 179.9013 -0.0661 179.9502 0.0165 0.1113 -179.8225 -179.9445 -0.0108 -0.1036 179.8301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18721 NPrTT= 93665 LenC2= 16446 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 6.99D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00234 0.00336 0.00447 0.00651 0.00666 0.00707 0.01180 0.01416 0.01642 0.01978 0.02123 0.02153 0.02156 0.02157 0.02158 0.02203 0.02210 0.02232 0.02258 0.02294 0.02296 0.02359 0.02386 0.02443 0.02685 0.03490 0.03667 0.03822 0.04140 0.04391 0.04455 0.04668 0.04770 0.04909 0.05140 0.05285 0.05621 0.05720 0.06778 0.06861 0.06939 0.07577 0.07600 0.07768 0.08050 0.08394 0.08597 0.08702 0.08800 0.09222 0.09310 0.09369 0.09450 0.09898 0.11467 0.13128 0.14542 0.15328 0.15607 0.15923 0.15994 0.15998 0.16004 0.16027 0.16514 0.16613 0.18131 0.18408 0.18632 0.20317 0.21954 0.22009 0.22431 0.23847 0.24009 0.24484 0.24969 0.25175 0.25352 0.25481 0.26237 0.26820 0.27096 0.27398 0.27660 0.27905 0.28646 0.29273 0.30719 0.31506 0.32946 0.33016 0.33111 0.33494 0.33887 0.33977 0.33983 0.33993 0.34003 0.34017 0.34079 0.34090 0.34095 0.34133 0.34193 0.34304 0.34362 0.35158 0.35171 0.35418 0.35549 0.35722 0.35906 0.36249 0.39563 0.40796 0.41594 0.42567 0.43630 0.45984 0.46990 0.47627 0.48827 0.49135 0.50743 0.53386 0.54765 0.92160 RFO step: Lambda=-3.70605015D-08. 1 2 3 0.00173038 0.00000173 0.00000000 0.00000048 0.00000009 0.00000009 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 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 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 3.71736 3.41892 3.38921 2.85107 2.62392 2.36029 2.76764 1.87645 2.81020 2.82738 2.82536 2.91213 2.93684 2.94252 2.08663 2.96431 2.08892 2.97212 2.08973 2.08658 2.97732 2.09188 2.08929 2.08477 2.08789 2.08713 2.08722 2.08683 2.08792 2.95170 2.91720 2.88641 2.67194 2.67359 2.62214 2.67086 2.06435 2.66751 2.06685 2.72859 2.06526 2.61683 2.06481 2.66162 2.06672 2.66446 2.06642 2.05761 1.57019 2.03311 1.87912 1.91150 1.90988 1.91066 1.92696 1.86279 1.91433 1.90421 1.92882 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2.81020 2.82738 2.82534 2.91212 2.93679 2.94253 2.08663 2.96433 2.08892 2.97213 2.08974 2.08658 2.97731 2.09188 2.08929 2.08478 2.08790 2.08715 2.08721 2.08684 2.08790 2.95175 2.91732 2.88644 2.67190 2.67364 2.62213 2.67087 2.06436 2.66748 2.06684 2.72857 2.06527 2.61682 2.06482 2.66161 2.06671 2.66449 2.06642 2.05761 1.57017 2.03324 1.87925 1.91149 1.90989 1.91068 1.92698 1.86280 1.91428 1.90425 1.92880 1.92567 1.87200 1.94055 1.85700 1.89933 1.94674 1.94695 1.88919 1.90068 1.92296 1.93964 1.93801 1.87329 1.88787 1.92517 1.90120 1.93906 1.94129 1.86925 1.93994 1.90440 1.89665 1.92666 1.91574 1.87917 1.94206 1.87919 1.88201 1.93853 1.94269 1.87642 1.94079 1.88078 1.88519 1.93898 1.93935 1.87608 2.16657 1.92572 2.18996 1.93457 1.86712 1.91781 1.91026 1.86804 1.96692 2.09431 2.10303 2.08560 2.05799 1.94021 2.28373 2.10396 2.07839 2.10069 2.10458 2.09758 2.08103 1.98307 2.14251 2.15759 1.97679 2.15502 2.15137 2.07594 2.10166 2.10558 2.07581 2.10184 2.10554 1.95454 2.07579 2.25275 2.08227 2.08045 2.12046 3.09435 0.00082 0.00089 3.12848 -2.87546 1.33313 -0.79007 0.01350 3.11077 -0.62407 -2.70555 1.43709 -1.06139 3.09307 1.04859 1.03313 -1.09560 -3.14007 1.06251 -1.06561 -3.08554 -1.03153 3.12354 1.10361 -1.02215 3.13212 1.11014 1.07287 -1.05605 -3.07802 -1.10288 0.99812 -3.12975 3.11284 -1.06935 1.08596 1.02668 3.12768 -1.00020 -0.99253 -3.10329 1.12964 1.04944 -1.06133 -3.11158 -3.11350 1.05891 -0.99133 1.07328 -1.05069 -3.09762 -1.00898 -3.13295 1.10330 -3.13112 1.02809 -1.01884 2.08539 -2.08206 -0.01333 0.02726 2.14299 -2.07146 -2.12793 -0.01220 2.05654 -0.03053 2.06276 -2.13021 2.05588 -2.13401 -0.04380 -2.14341 -0.05011 2.04010 -0.04080 2.05395 -2.14138 2.07459 -2.11385 -0.02599 -2.12800 -0.03326 2.05460 0.24032 2.29566 -1.85087 -2.94633 -0.89099 1.24567 0.24959 -2.91586 -1.84752 1.27021 2.35921 -0.80624 0.59406 -2.60680 2.69597 -0.50489 -1.48634 1.59599 3.12131 -0.03895 0.00334 3.12626 -3.11554 0.02795 0.00232 -3.13738 -0.00229 3.13356 -3.08773 0.04812 -0.00707 3.13323 -3.12976 0.01054 -0.00408 3.13958 3.13564 -0.00389 0.00305 -3.13462 -3.13275 0.01277 -0.00234 -3.12815 3.13534 0.00953 -3.13943 0.00530 0.00346 -3.13499 -3.13823 0.00023 0.00130 3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.008379 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148518e-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 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 17 24 8 14 14 15 38 11 12 13 8 9 10 26 11 27 12 28 29 13 30 31 32 33 34 35 36 37 15 16 17 18 19 20 22 39 23 40 21 41 24 42 25 43 25 44 45 1.9671 1.8092 1.7935 1.5087 1.3885 1.249 1.4646 0.993 1.4871 1.4962 1.4951 1.541 1.5541 1.5571 1.1042 1.5686 1.1054 1.5728 1.1058 1.1042 1.5755 1.107 1.1056 1.1032 1.1049 1.1045 1.1045 1.1043 1.1049 1.562 1.5437 1.5274 1.4139 1.4148 1.3876 1.4134 1.0924 1.4116 1.0937 1.4439 1.0929 1.3848 1.0927 1.4085 1.0937 1.41 1.0935 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 15 11 11 12 8 8 8 9 9 10 3 3 3 7 7 11 7 7 7 12 12 28 7 7 7 13 13 30 6 6 6 8 8 32 6 6 6 9 9 34 6 6 6 10 10 36 3 3 4 5 5 5 14 14 16 15 15 18 2 2 15 16 16 22 16 16 23 17 17 21 20 20 24 18 18 25 19 19 25 2 2 21 1 1 22 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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111.1665 130.8457 120.5473 119.0869 120.357 120.5848 120.1818 119.2333 113.6202 122.761 123.6178 113.2614 123.4743 123.2639 118.944 120.4161 120.6398 118.9352 120.4253 120.6394 111.9863 118.9345 129.0733 119.3045 119.2032 121.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 17 17 14 14 14 8 8 38 38 38 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 3 3 3 7 7 7 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 4 4 4 5 5 14 14 17 17 5 5 14 14 16 16 15 15 19 19 15 15 18 18 2 2 15 15 16 16 39 39 16 16 40 40 17 17 41 41 20 20 42 42 18 18 43 43 19 19 44 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 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 17 17 24 24 8 8 8 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 15 20 21 45 7 11 27 4 15 14 16 17 8 32 33 8 32 33 9 34 35 9 34 35 10 36 37 10 36 37 3 11 27 3 11 27 3 11 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 5 16 17 5 16 17 18 19 18 19 18 19 2 20 2 20 2 20 22 39 22 39 23 40 23 40 21 41 21 41 25 43 25 43 25 44 25 44 24 42 24 42 2 45 2 45 1 23 1 23 1 22 1 177.2838 0.0332 0.0569 179.2506 -164.8276 76.302 -45.346 0.7722 178.1984 -35.875 -155.1469 82.2024 -60.8197 177.2116 60.0749 59.186 -62.7827 -179.9194 60.8699 -61.0617 -176.7967 -59.1083 178.9601 63.2251 -58.5726 179.4476 63.5965 61.4625 -60.5174 -176.3685 -63.2044 57.179 -179.3303 178.3417 -61.2748 62.2159 58.8125 179.1959 -57.3134 -56.8713 -177.8123 64.7155 60.1224 -60.8187 -178.2909 -178.3978 60.6612 -56.811 61.4846 -60.2116 -177.4914 -57.818 -179.5142 63.206 -179.4073 58.8965 -58.3833 119.499 -119.2779 -0.7488 1.5737 122.7969 -118.6741 -121.9107 -0.6875 117.8416 -1.7383 118.1998 -122.0391 117.8107 -122.2513 -2.4902 -122.7918 -2.8538 116.9073 -2.3241 117.6994 -122.6765 118.8821 -121.0944 -1.4703 -121.9075 -1.884 117.7401 13.9064 131.67 -105.9018 -168.7095 -50.9458 71.4824 14.371 -167.0119 -105.7777 72.8393 135.2513 -46.1316 34.0888 -149.3012 154.5 -28.89 -85.1139 91.4961 178.824 -2.2465 0.1931 179.1226 -178.4941 1.6198 0.1299 -179.7562 -0.1133 179.536 -176.9012 2.7481 -0.4059 179.5237 -179.3217 0.6078 -0.2308 179.8868 179.6563 -0.226 0.161 -179.6069 -179.4849 0.7472 -0.1315 -179.2226 179.637 0.5459 -179.8738 0.3045 0.1969 -179.6249 -179.8106 0.0114 0.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.17719999999974 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.031108 0.000000 6.807672 4.848695 0.000000 7.807091 4.035880 2.299624 0.000000 6.806427 2.810445 2.601577 3.257634 0.000000 7.901252 8.015521 3.521659 4.286166 6.102182 0.000000 7.934162 7.183747 2.421363 4.219722 4.738575 2.598514 0.000000 7.771746 6.007635 1.422668 2.702233 3.918874 2.498753 1.539319 0.000000 6.821450 7.689814 2.934664 4.868621 5.182056 2.497961 1.538712 2.500905 0.000000 9.204349 8.405902 3.740944 5.064571 6.125732 2.501421 1.535294 2.477462 2.478906 0.000000 7.703385 6.623544 2.432693 2.810831 4.916727 1.481285 2.512221 1.539218 2.880431 2.908213 0.000000 6.846662 8.163016 3.532444 4.892170 5.971605 1.479018 2.509744 2.907430 1.536949 2.878479 2.403588 0.000000 9.155636 8.791893 4.186228 5.049830 6.760601 1.479751 2.505399 2.866649 2.892921 1.537871 2.410960 2.406078 0.000000 6.936993 3.767763 1.373733 1.225393 2.256338 4.257980 3.696861 2.371774 4.198028 4.847428 2.897886 4.499485 5.066368 0.000000 6.171239 2.759346 2.391747 2.447463 1.442155 5.523829 4.796360 3.714052 5.043986 6.126150 4.277149 5.474533 6.432294 1.530756 0.000000 4.640630 3.824262 2.947418 3.537915 2.439211 5.596000 5.079129 4.271072 4.853623 6.489706 4.622142 5.200904 6.692273 2.567458 1.530610 0.000000 6.866081 1.687931 3.748857 2.855607 2.430166 6.631417 6.166134 4.917171 6.487872 7.388013 5.280584 6.758737 7.573622 2.548236 1.530288 2.520758 0.000000 4.161420 4.174075 3.901896 4.795899 2.780216 6.663219 5.828087 5.272915 5.491706 7.323479 5.806875 6.054190 7.692224 3.736753 2.499989 1.375600 3.313605 0.000000 4.161538 4.863789 3.241279 3.667195 3.647121 4.972664 5.083126 4.279220 4.598156 6.352425 4.177718 4.553974 6.256598 2.945667 2.500349 1.375936 3.313394 2.416045 0.000000 6.981852 2.569054 4.550260 3.193883 3.727665 6.886359 6.906900 5.558594 7.124056 8.018576 5.562525 7.117670 7.957337 3.262390 2.573387 3.157988 1.346401 4.070692 3.471888 0.000000 8.038851 2.568994 5.821932 4.287915 4.655581 8.209618 8.188030 6.804106 8.500403 9.265126 6.844156 8.515564 9.225150 4.495389 3.764274 4.425993 2.275443 5.122038 4.837396 1.424757 0.000000 2.855315 5.452089 4.883854 5.904934 4.144377 7.145463 6.514668 6.146799 5.862674 7.984066 6.514816 6.318177 8.258986 4.873965 3.781903 2.382184 4.533315 1.394974 2.789780 5.053323 6.089618 0.000000 2.855648 5.996520 4.374018 5.031401 4.769362 5.602267 5.857547 5.318819 5.035268 7.103756 5.116177 4.899374 6.941465 4.297474 3.782065 2.382335 4.533120 2.789823 1.394853 4.584704 5.852236 2.416018 0.000000 8.612455 1.712262 6.038964 4.704843 4.373893 8.827972 8.415881 7.094800 8.864732 9.546151 7.411919 9.099722 9.713612 4.773991 3.900862 4.769242 2.410579 5.237481 5.507468 2.324105 1.377480 6.340493 6.565261 0.000000 1.889754 6.244624 5.079983 6.002239 4.968468 6.674645 6.527846 6.166571 5.654010 7.884152 6.218597 5.796039 7.919422 5.099916 4.281486 2.750877 5.033635 2.416250 2.416143 5.269038 6.410378 1.394986 1.394965 6.931127 0.000000 8.180899 7.091568 2.669791 4.650818 4.496639 3.693234 1.094846 2.189435 2.173841 2.190689 3.478425 3.467259 3.476097 3.976581 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123.0291 -2122.4927 -1571.2735 -1073.6238 102.7008 -40.3379 34.1903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.17719999999974 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.663943 0.000000 8.026966 4.706052 0.000000 6.921570 4.907205 2.331230 0.000000 6.896789 3.009630 2.586356 3.677205 0.000000 9.730992 8.270458 3.584563 4.685195 5.739132 0.000000 10.291350 6.708602 2.455706 4.254808 4.700472 2.603772 0.000000 8.999614 6.081144 1.508719 2.780540 4.083777 2.521002 1.541034 0.000000 10.217304 7.051744 2.951072 5.059338 4.606542 2.533716 1.554109 2.541691 0.000000 11.368926 8.140562 3.812229 5.148769 6.211862 2.534039 1.557115 2.486139 2.534526 0.000000 8.639515 7.159723 2.539233 3.214869 4.820774 1.487093 2.528942 1.568645 2.947069 2.920148 0.000000 9.850871 7.968319 3.549772 5.238763 5.252547 1.496183 2.533621 2.938560 1.572780 2.956337 2.436583 0.000000 11.037965 8.941999 4.294534 5.362936 6.682339 1.495114 2.537080 2.918822 2.931547 1.575529 2.434316 2.442408 0.000000 6.982741 4.137028 1.388519 1.249011 2.492322 4.503551 3.731461 2.464337 4.310340 4.928718 3.175823 4.696941 5.285619 0.000000 6.324279 2.862482 2.423811 2.502823 1.464572 5.759832 4.843916 3.834559 5.140592 6.218443 4.552328 5.652716 6.647280 1.561973 0.000000 4.780816 3.608053 3.589037 3.022331 2.418333 6.409047 6.031216 4.864034 6.185147 7.323184 5.168950 6.379474 7.486471 2.535727 1.543714 0.000000 7.072168 1.809214 3.328354 3.114201 2.449477 6.860514 5.512619 4.610646 6.059060 6.845634 5.616459 6.808965 7.526495 2.483832 1.527420 2.556542 0.000000 4.248580 4.412817 4.240242 4.120565 2.704023 6.613433 6.541137 5.508297 6.361202 7.860818 5.572939 6.383096 7.860938 3.511187 2.562212 1.413932 3.741930 0.000000 4.246900 4.169068 4.509531 3.167665 3.742783 7.181948 6.919391 5.590381 7.276487 8.074180 5.817918 7.391256 8.191126 3.214935 2.569260 1.414802 3.036313 2.443504 0.000000 7.712388 2.647933 3.917858 3.143065 3.753392 7.286927 5.853550 4.885593 6.699034 6.993611 5.963307 7.463588 7.756018 2.991926 2.651542 3.520352 1.387576 4.861769 3.517661 0.000000 8.567440 2.644582 5.194959 4.572548 4.738198 8.611842 6.954145 6.151927 7.815950 8.082194 7.333368 8.722100 8.987762 4.396425 3.863892 4.658109 2.369759 5.926240 4.569170 1.443909 0.000000 2.926712 5.499775 5.522495 5.074635 4.110031 7.541453 7.786120 6.677131 7.567872 9.024686 6.520786 7.393236 8.862379 4.704394 3.867379 2.455227 4.912884 1.413356 2.828891 5.904269 6.907170 0.000000 2.926468 5.307208 5.729585 4.327173 4.860487 8.042249 8.104290 6.740866 8.352718 9.207462 6.727173 8.279866 9.152851 4.482724 3.870790 2.454902 4.395988 2.829232 1.411583 4.850171 5.778297 2.458986 0.000000 8.631310 1.793494 5.620987 5.397438 4.552844 9.177205 7.433643 6.775601 8.081626 8.707688 7.979360 9.071494 9.645497 4.945142 4.029989 4.786756 2.546754 5.849550 4.916970 2.362570 1.384764 6.837366 6.055840 0.000000 1.967141 5.864964 6.138378 5.139753 4.986293 8.190135 8.470764 7.201255 8.463475 9.622213 7.026708 8.264590 9.445297 5.079772 4.357164 2.813676 5.157045 2.430670 2.430325 5.880345 6.826732 1.408471 1.409974 6.910251 0.000000 10.702858 6.249446 2.679086 4.522039 4.638765 3.707907 1.104199 2.177223 2.199361 2.199709 3.496364 3.508641 3.511073 3.902204 4.830465 6.192282 5.223627 6.808753 7.087455 5.497810 6.430562 8.134262 8.366869 6.849876 8.811992 0.000000 9.261235 6.126053 2.107022 2.530410 4.612225 3.285498 2.201725 1.105409 3.516814 2.754649 2.226311 3.952907 3.351257 2.601959 4.068101 5.119649 4.549782 5.988746 5.612130 4.501917 5.720045 7.126229 6.806164 6.531579 7.464738 2.521978 0.000000 11.258646 7.746442 3.947050 6.094079 5.434286 3.266721 2.179866 3.493085 1.105836 2.761251 3.935941 2.225002 3.308283 5.329552 6.086982 7.194288 6.900991 7.338093 8.319232 7.523913 8.542009 8.559602 9.415665 8.745649 9.505054 2.528000 4.352942 0.000000 9.617277 6.238541 2.629641 4.903271 3.707660 3.297338 2.195013 2.827286 1.104172 3.501904 3.383587 2.222532 3.944983 3.943926 4.467842 5.515490 5.418341 5.600037 6.720837 6.234560 7.309905 6.852341 7.797438 7.419479 7.836072 2.522149 3.834202 1.780332 0.000000 11.603860 8.206812 4.103953 5.038284 6.598125 3.274755 2.201449 2.724180 3.505059 1.106974 3.314923 3.953974 2.227863 5.021741 6.393028 7.523521 6.835284 8.231532 8.117734 6.760753 7.789300 9.388530 9.283405 8.551801 9.848329 2.538640 2.526459 3.777771 4.360797 0.000000 12.319935 8.734682 4.624006 6.163220 6.845760 3.294949 2.182594 3.452837 2.782633 1.105605 3.929924 3.379411 2.228485 5.836425 7.015574 8.192180 7.587902 8.674642 9.022048 7.769550 8.764445 9.877640 10.181391 9.306563 10.554230 2.513495 3.755147 2.549530 3.781097 1.779754 0.000000 8.740600 7.687380 3.273030 3.213699 5.586443 2.122009 3.291631 2.209899 3.958847 3.319216 1.103214 3.395007 2.689280 3.581273 5.065731 5.558821 6.019066 6.087144 5.957673 6.155507 7.531774 6.915059 6.794658 8.333524 7.220112 4.190043 2.359115 4.882434 4.459113 3.411079 4.391175 0.000000 7.658502 6.843193 2.514567 3.059055 4.313839 2.117563 3.258141 2.203082 3.318149 3.922801 1.104863 2.662794 3.391463 2.910106 4.079522 4.440067 5.344017 4.663261 5.145301 5.871044 7.283263 5.526606 5.936042 7.830126 6.089593 4.154439 2.941315 4.382105 3.453277 4.384107 4.871348 1.782586 0.000000 8.990080 7.695506 3.536495 5.131201 4.805694 2.112250 3.272915 3.317631 2.223144 3.952104 2.658149 1.104462 3.389523 4.517297 5.282069 5.801723 6.589275 5.606900 6.864802 7.388545 8.681013 6.529202 7.638618 8.946833 7.474153 4.179631 4.387252 2.978342 2.366744 4.881806 4.448525 3.648008 2.404251 0.000000 10.736894 8.976251 4.631077 6.324167 6.239231 2.114350 3.302067 3.948397 2.226222 3.368503 3.383465 1.104511 2.683098 5.800621 6.727731 7.433058 7.879686 7.346636 8.462022 8.541554 9.776665 8.304961 9.307385 10.099599 9.220810 4.216473 4.903716 2.373255 2.949589 4.430668 3.504923 4.214356 3.648025 1.781554 0.000000 11.839729 9.827793 5.205244 6.423705 7.461129 2.112402 3.272873 3.918200 3.291364 2.225798 3.381663 2.658588 1.104302 6.275218 7.567205 8.393273 8.489609 8.652606 9.164914 8.783046 9.996525 9.631868 10.091946 10.596400 10.292244 4.183306 4.422018 3.365028 4.361718 2.975077 2.373564 3.681199 4.210150 3.651879 2.421681 0.000000 11.137852 9.398573 4.787176 5.388798 7.276874 2.116063 3.308288 3.326896 3.949999 2.226483 2.682475 3.392180 1.104878 5.564259 7.034900 7.785853 7.860508 8.255063 8.317705 7.935521 9.181968 9.176892 9.227753 9.971469 9.612439 4.216511 3.464200 4.389734 4.906888 2.372194 2.957804 2.462832 3.679344 4.208243 3.658869 1.781483 0.000000 7.800852 3.413789 2.078012 3.732274 0.992973 5.214040 3.875036 3.496672 3.794830 5.418794 4.420550 4.649825 6.023678 2.485269 2.003397 3.244030 2.795165 3.597471 4.505120 3.931102 4.906467 5.006912 5.696868 4.796088 5.882664 3.728018 4.084906 4.558529 2.897967 5.840089 5.974887 5.265873 4.102799 4.367533 5.613244 6.769328 6.690358 0.000000 5.106462 4.497966 4.060091 4.533495 2.286516 6.323988 6.179693 5.363573 5.781072 7.561523 5.467360 5.859606 7.591223 3.683144 2.743954 2.166636 4.013279 1.092405 3.428780 5.274139 6.314448 2.179797 3.921514 6.110254 3.426111 6.436507 6.005203 6.683434 4.924508 8.055042 8.278099 6.153062 4.568306 5.039171 6.761291 8.293897 8.118498 3.100656 0.000000 5.093477 4.088268 4.558560 2.881090 4.151554 7.345533 6.882534 5.521992 7.463273 7.959213 5.906987 7.684171 8.192139 3.181877 2.774941 2.180326 2.787652 3.437375 1.093732 2.827721 3.848054 3.922593 2.167208 4.443814 3.419779 6.963383 5.331840 8.490269 6.992172 7.857002 8.922093 5.926469 5.411471 7.299051 8.778940 9.222976 8.234830 4.775985 4.334496 0.000000 7.780789 3.704179 3.790063 2.523544 4.254042 6.844037 5.595776 4.480949 6.597563 6.561396 5.461258 7.232158 7.239399 2.786080 2.987726 3.758397 2.181974 5.153353 3.566187 1.092891 2.242018 6.131661 4.863680 3.391297 5.992812 5.354672 3.918750 7.467196 6.294644 6.217828 7.417791 5.480301 5.461697 7.225745 8.312089 8.307654 7.284528 4.355956 5.642147 2.724026 0.000000 9.287012 3.700150 5.974251 5.159012 5.782936 9.243741 7.556410 6.758748 8.555780 8.548008 7.951508 9.467174 9.496097 5.177096 4.840922 5.590238 3.396692 6.906019 5.328445 2.240346 1.092651 7.827644 6.470047 2.184325 7.622252 6.999714 6.177103 9.256011 8.141630 8.125373 9.224202 8.036136 7.994595 9.502152 10.513741 10.523396 9.599181 5.896510 7.348732 4.469932 2.651682 0.000000 3.029329 6.284635 6.226126 6.012984 4.723897 7.956434 8.361762 7.354948 7.957083 9.597686 7.088098 7.684502 9.346902 5.569215 4.742623 3.447027 5.847807 2.181467 3.922534 6.917149 7.896891 1.093659 3.449124 7.729426 2.179441 8.757106 7.911682 8.900212 7.211190 10.056398 10.402625 7.546771 6.039476 6.727863 8.505739 10.028771 9.717391 5.588593 2.519157 5.016221 7.177672 8.846466 0.000000 3.028231 5.986725 6.547875 4.868787 5.850844 8.779020 8.879238 7.455469 9.241239 9.898297 7.419130 9.143562 9.827369 5.234742 4.747750 3.446715 5.068928 3.922733 2.179839 5.272409 6.086321 3.448750 1.093505 6.476527 2.180664 9.135765 7.394588 10.315885 8.745514 9.880381 10.906876 7.347907 6.689309 8.546543 10.175757 10.797264 9.799561 6.656026 5.015015 2.499523 5.181818 6.628449 4.351082 0.000000 9.366383 2.508341 6.634047 6.484091 5.441256 10.192350 8.350048 7.784746 8.972108 9.622127 9.027985 10.030267 10.625629 6.017946 5.054547 5.755633 3.606625 6.732940 5.864263 3.419538 2.236938 7.664959 6.912321 1.088838 7.729399 7.692428 7.538153 9.569546 8.281840 9.456841 10.159183 9.399202 8.889000 9.913505 11.035543 11.555802 10.973995 5.672303 6.958148 5.409255 4.406855 2.671275 8.510343 7.283747 0.000000 0.2077977 0.0884708 0.0685162 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= 287 287 287 288 288 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18721 NPrTT= 93665 LenC2= 16098 LenP2D= 49459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 7.37D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1425.84683446469 -1425.84339885570 0.003435608991 -1426.25532916348 -0.411930307779 -1426.23721835098 0.018110812506 -1426.38079683110 -0.143578480128 -1426.39360263024 -0.012805799132 -1426.39457544075 -0.000972810517 -1426.39465776462 -0.000082323862 -1426.39466684906 -0.000009084444 -1426.39466829202 -0.000001442958 -1426.39466839872 -0.000000106698 -1426.39466841381 -0.000000015094 -1426.39466841487 -0.000000001055 -1426.39466841496 -0.000000000091 -1426.39466841505 -0.000000000090 -1426.39466842 15 1.413389120826e+03 -8.123086982839e+03 2.890925515951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 290431 IEndB= 290431 NGot= 402653184 MDV= 402469094 LenX= 402469094 LenY= 402379252 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. 1.81959930e-01 -6.38719161e-01 4.25224689e-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 35 16 8 8 8 7 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 -0.001376206 0.026502285 -0.004627075 -0.017860543 -0.019222722 0.056356546 -0.025362158 0.015865110 0.016838912 0.006101131 -0.035142048 -0.023233954 -0.012833133 0.022998511 0.031835990 0.001126828 0.000887538 -0.007546925 -0.002538016 0.007988846 -0.005661289 0.023408464 -0.011700961 0.001320201 -0.004917965 0.006974337 0.011697874 0.001537984 -0.007217811 0.011331202 0.014177571 -0.006976257 -0.015973727 0.002321342 0.009937728 -0.007416328 0.009073597 -0.002427144 -0.009298562 -0.005913342 0.028893354 -0.006952138 -0.003114447 -0.006715905 -0.004112033 0.008311588 -0.049651206 0.013512284 0.066094820 0.042457445 0.004916226 -0.011151607 0.014465508 0.012558643 0.004486870 0.012143448 -0.015598122 -0.011920609 -0.002223295 -0.029383525 -0.007200419 -0.002961151 -0.009917051 -0.007708231 0.008493112 0.010905574 0.006308334 0.005112413 -0.015437943 -0.029351780 -0.018143526 -0.020717554 0.001026454 -0.011402604 0.001975387 -0.002295069 -0.002873011 0.004477981 -0.000469553 -0.007272321 0.000551467 0.003513739 0.001572368 0.005647996 -0.004641407 0.000987448 0.003698547 0.001128504 -0.006506603 0.004067429 0.002198741 0.002667496 0.005770374 0.000866032 -0.002872743 -0.003055502 -0.004502390 0.004352171 0.001357311 -0.004901843 -0.000855091 -0.005415645 0.006296244 -0.000395914 -0.003820543 0.002125407 0.005662096 -0.003677083 -0.002895492 -0.004117143 -0.005390095 0.000466140 -0.016876622 0.007164233 0.000953235 -0.005377889 0.003664762 0.003648835 -0.005133044 -0.003316205 0.003520931 0.002893455 -0.003189343 -0.003432417 -0.001082552 -0.005484489 -0.001912928 0.004749168 0.002328820 0.001475118 0.004097111 -0.003865222 -0.003868352 -0.002553386 0.001112594 0.066094820 0.014087177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.44517859417 -1426.44520183175 -0.000023237583 -1426.44520049274 0.000001339008 -1426.44520222302 -0.000001730283 -1426.44520224240 -0.000000019380 -1426.44520226592 -0.000000023512 -1426.44520226790 -0.000000001988 -1426.44520226811 -0.000000000211 -1426.44520226820 -0.000000000089 -1426.44520227 9 1.411507676930e+03 -7.964850454142e+03 2.812969256070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 290431 IEndB= 290431 NGot= 402653184 MDV= 402469094 LenX= 402469094 LenY= 402379252 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.121328 -18.828920 -18.781673 -18.778311 -13.999128 -10.048703 -10.007634 -9.973818 -9.961391 -9.945774 -9.932956 -9.930692 -9.928034 -9.927254 -9.924583 -9.924310 -9.918706 -9.918372 -9.916644 -9.916152 -9.915444 -9.913197 -9.909130 -9.903317 -7.722529 -5.744435 -5.739515 -5.734287 -1.031392 -0.958470 -0.949370 -0.863498 -0.811755 -0.799065 -0.753539 -0.742132 -0.718408 -0.696848 -0.687730 -0.687194 -0.676965 -0.666368 -0.633345 -0.597560 -0.573359 -0.568250 -0.563373 -0.542635 -0.530661 -0.517196 -0.502663 -0.491131 -0.473769 -0.470945 -0.464094 -0.457840 -0.453797 -0.434148 -0.418984 -0.416095 -0.411165 -0.409214 -0.389916 -0.386409 -0.381782 -0.372769 -0.369578 -0.366554 -0.361416 -0.356902 -0.349830 -0.345683 -0.343910 -0.341244 -0.335903 -0.332111 -0.327688 -0.319230 -0.317173 -0.312577 -0.308310 -0.305651 -0.286872 -0.280613 -0.279933 -0.272389 -0.259029 -0.250445 -0.239679 -0.235541 -0.230616 -0.216701 -0.209892 -0.174306 -0.072995 -0.059589 -0.045016 -0.044839 -0.042819 0.001001 0.012455 0.016567 0.040154 0.048170 0.055935 0.056344 0.062131 0.072208 0.082155 0.087950 0.094538 0.098153 0.099614 0.105686 0.106682 0.112903 0.113846 0.119389 0.123833 0.132833 0.135210 0.138353 0.145294 0.153629 0.154044 0.158442 0.163766 0.169692 0.171377 0.175257 0.183311 0.187331 0.188148 0.200532 0.205100 0.209968 0.212214 0.220747 0.223292 0.236433 0.242294 0.247819 0.256998 0.261048 0.263011 0.266450 0.276346 0.277068 0.281884 0.286016 0.292376 0.295324 0.297630 0.300356 0.306443 0.319078 0.323632 0.330920 0.332434 0.336298 0.341916 0.346775 0.347231 0.353612 0.356755 0.361301 0.368514 0.369724 0.375301 0.383655 0.389305 0.392762 0.397277 0.401640 0.405771 0.410073 0.412153 0.416705 0.417668 0.422809 0.430577 0.435809 0.438352 0.444894 0.452968 0.458342 0.460864 0.463921 0.465173 0.474266 0.480931 0.492074 0.497398 0.501862 0.513920 0.523647 0.536874 0.542204 0.550112 0.561337 0.563868 0.587845 0.598900 0.610466 0.612878 0.621590 0.625368 0.634082 0.645853 0.664103 0.671366 0.682728 0.725593 0.734445 0.739049 0.760361 0.766190 0.783844 0.789972 0.802395 0.815076 0.830054 0.846780 0.851718 0.870260 0.875057 0.897464 0.910830 0.916571 0.921256 0.929538 0.945392 0.955041 0.969393 0.974647 0.980423 0.991152 1.001704 1.010890 1.022580 1.043608 1.057544 1.062974 1.067092 1.097286 1.100493 1.103515 1.130201 1.143728 1.161594 1.169811 1.191290 1.195591 1.208534 1.225539 1.231599 1.257866 1.266578 1.275184 1.291429 1.371440 1.410571 1.441326 1.443826 1.474026 1.489247 1.706165 1.717344 1.770175 1.848874 5.093558 5.117920 5.239844 7.396479 7.496818 22.287231 22.389354 22.422226 22.458892 22.514721 22.547780 22.566178 22.570344 22.592862 22.603244 22.614584 22.638451 22.652807 22.655407 22.666905 22.685633 22.704254 22.734733 22.778528 31.561644 41.511911 41.544108 41.576980 191.699817 121.095949 29.115209 29.116409 29.116834 22.048360 15.955308 15.958103 15.959027 15.957356 15.953767 15.955580 15.956844 15.954164 15.958269 15.958204 15.957939 15.954679 15.954807 15.956350 15.954650 15.954069 15.954395 15.957639 15.957595 18.392548 17.454593 17.460837 17.470428 2.462396 2.622434 2.684649 1.626134 1.706156 1.403467 1.148726 1.557015 1.450005 1.503420 1.414853 1.615930 2.032101 1.580802 1.736593 1.683781 1.417487 1.450589 1.463248 1.556285 1.622988 1.561287 1.485861 1.574009 1.249119 1.206883 1.237835 1.257385 1.206732 1.801384 1.378822 1.497758 1.594511 1.465222 1.382704 1.339013 1.335820 1.265327 1.349624 1.410374 1.319465 1.439486 1.265771 1.423016 1.300824 1.205333 1.156669 1.673514 1.869916 1.349697 1.422201 1.588975 1.901002 1.544717 1.778271 1.692883 1.404104 1.105024 2.251375 0.819526 2.134804 1.186977 1.648361 1.305174 1.366350 1.821761 2.198284 1.668840 1.440026 1.671609 1.429018 2.081788 1.741566 1.834575 1.450681 0.285780 0.319750 1.963547 0.508583 1.627043 1.495060 1.622851 1.472194 1.182779 1.293282 1.198179 1.604364 1.366374 1.574522 1.310203 1.649411 1.302466 1.305161 1.426486 1.438790 1.341376 1.668562 1.468074 1.478170 1.416882 1.433756 1.700044 1.585267 1.551333 1.566766 1.459159 1.245294 1.265230 1.638318 1.551732 1.626140 1.712214 1.490365 1.403696 1.626474 1.548118 1.567847 1.506207 1.466215 1.704008 1.418998 1.354694 1.355225 1.515518 1.325533 1.420033 1.684626 1.536370 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0.79661 0.06159 2.18090 -1.39258 -0.49245 -1.11219 -1.13716 1.19730 0.35475 0.14197 -0.19095 0.16631 0.01403 -0.00003 0.01149 0.12797 0.00761 -0.01312 -0.26445 -0.15284 0.10517 -0.03159 -0.01930 0.00285 -0.00033 0.07271 0.02847 0.01025 0.00045 0.00613 -0.00085 -0.01446 -0.00912 -0.02958 -0.00254 -0.01093 -0.07900 0.03556 0.00836 -0.01340 0.00307 0.00421 0.00366 -0.00857 -0.03812 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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 1.21388 0.78270 1.29760 1.06472 1.29784 0.50470 0.28878 0.48776 0.02075 0.01490 0.02471 0.74108 1.22729 0.97851 1.00665 1.09906 0.85398 1.79657 1.79792 1.80032 0.21087 0.21033 0.20998 0.67866 0.70004 0.73126 0.51750 0.53504 0.60088 1.13238 0.85928 0.94505 0.91215 1.00746 1.22585 1.18650 0.21938 0.44713 0.38082 1.13253 0.85912 0.97483 0.86766 1.28193 1.04352 1.05202 0.42517 0.37886 0.20883 1.13233 0.85940 0.94253 0.93004 1.20556 1.23291 1.00532 0.41211 0.43339 0.30035 1.15952 0.83065 0.84536 0.74657 0.95322 1.07736 0.94790 0.10089 0.24271 0.09250 1.17432 0.81409 0.72160 0.58523 0.86728 0.89297 0.85790 0.07184 0.15200 0.05067 1.17453 0.81393 0.74718 0.58700 0.70686 0.90980 0.90180 -0.00759 0.10833 0.05395 1.17429 0.81423 0.72121 0.63547 0.91484 0.86183 0.88083 0.20537 0.08834 0.16117 1.17431 0.81421 0.72162 0.63981 0.86209 0.88230 0.90712 0.12021 0.15539 0.18632 1.17432 0.81414 0.73286 0.62134 0.82433 0.89583 0.91800 0.11194 0.17997 0.21480 1.17435 0.81418 0.73163 0.62047 0.93676 0.90168 0.78449 0.23794 0.16987 0.07743 1.17435 0.81419 0.73160 0.61776 0.88297 0.80060 0.93950 0.14802 0.10076 0.23425 1.17463 0.81379 0.80164 0.28277 0.84859 0.73426 0.85114 0.05700 0.15648 0.06644 1.17442 0.81362 0.72700 0.70319 0.87785 0.90421 0.74589 0.02266 0.08775 0.00313 1.17438 0.81388 0.75100 0.42303 0.81415 0.87887 0.89514 0.11327 -0.16463 -0.11360 1.17444 0.81384 0.73826 0.61406 0.82436 0.89051 0.85027 0.09192 0.05008 0.11802 1.17439 0.81401 0.75396 0.55745 0.79453 0.89586 0.92101 0.22499 0.01218 0.22693 1.17438 0.81397 0.75504 0.55306 0.78836 0.93819 0.88662 0.17152 0.13815 0.11333 1.17436 0.81410 0.74957 0.53678 0.87251 0.85394 0.89690 0.13920 0.07815 0.17204 1.17441 0.81421 0.75669 0.46280 0.84910 0.88409 0.87812 0.09307 0.16887 0.06364 1.17438 0.81408 0.75401 0.52788 0.79983 0.94081 0.87605 0.15261 0.13024 0.00698 1.17438 0.81407 0.75477 0.52490 0.81298 0.89226 0.91196 0.20915 -0.08690 0.18080 1.17444 0.81418 0.75655 0.64074 0.89439 0.82376 0.87577 0.23479 0.16382 0.13728 1.17455 0.81399 0.75018 0.67217 0.81978 0.80654 0.89132 0.20797 0.00848 0.07452 0.51658 0.24537 0.51505 0.23116 0.51476 0.27014 0.51474 0.25930 0.51465 0.26687 0.51427 0.26743 0.51502 0.23091 0.51242 0.24032 0.51720 0.24478 0.51748 0.25214 0.51727 0.25066 0.51709 0.25200 0.47467 0.15394 0.50952 0.20097 0.51362 0.23149 0.50916 0.20773 0.51125 0.24329 0.51258 0.23813 0.51240 0.23807 0.50719 0.22935 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 Br S O O O N 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 0.001654 0.304072 -0.315990 -0.224469 -0.453952 0.003333 -0.187896 0.004210 -0.457572 -0.463366 -0.487548 -0.448814 -0.444015 0.213254 -0.059719 0.414505 -0.165760 -0.375310 -0.332599 -0.287552 -0.145015 -0.176865 -0.188373 -0.515716 -0.219518 0.238041 0.253788 0.215100 0.225958 0.218482 0.218305 0.254074 0.247266 0.238021 0.230377 0.232069 0.230902 0.371389 0.289506 0.254893 0.283108 0.245459 0.249290 0.249530 0.263464 0.00000 1.24830724e+00 -1.85090843e+00 6.35375572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1729 -4.7045 1.6150 5.8998 -157.6197 -165.0193 -163.5427 3.9562 5.8575 7.5950 4.4409 -2.9587 -1.4822 3.9562 5.8575 7.5950 216.2734 -245.7187 91.8713 66.1110 -170.0145 56.5661 64.3008 -77.8435 57.2240 -4.6058 -9640.6003 -5831.7845 -1800.2641 1268.0435 -576.3004 1388.2090 1011.7740 -589.8145 839.2240 -2586.5795 -1839.4642 -1276.9372 300.5035 -264.1223 406.3731 0 -1426.4452023 7.699E-9 9.861E-6 3.3016985,-2.1997371,-1.1019614,2.941362,4.3548734,5.6466819 C01 [X(C19H20Br1N1O3S1)] 1.2483072 -1.8509084 0.6353756 @ -0.000002885 -0.000001501 0.000007243 -0.000014789 0.000006555 -0.000002261 0.000029895 0.000033709 -0.000011716 0.000011606 0.000009279 0.000005339 -0.000016662 -0.000017939 0.000020309 0.000021907 0.000002531 0.000007610 0.000007185 0.000014231 -0.000004006 0.000001804 -0.000008934 0.000012249 -0.000024295 -0.000001144 -0.000016328 -0.000005990 0.000004839 0.000002906 -0.000010257 -0.000005813 0.000011312 0.000008308 -0.000009854 -0.000003793 -0.000006036 0.000000255 -0.000006684 -0.000029517 -0.000044025 -0.000015485 0.000011539 0.000003079 0.000004324 0.000009826 -0.000002035 -0.000024846 0.000002548 -0.000005071 0.000000959 0.000002058 -0.000008162 0.000002820 0.000001072 -0.000006927 0.000009437 -0.000018334 0.000007010 -0.000008628 0.000001072 -0.000009236 -0.000002162 0.000004758 -0.000003564 0.000015164 -0.000002560 0.000004532 0.000004081 0.000011504 -0.000009557 0.000008122 -0.000008846 0.000004445 -0.000010292 -0.000000683 0.000003408 -0.000003655 -0.000000717 0.000005011 -0.000009770 0.000001400 -0.000010709 -0.000001191 0.000003705 -0.000003874 0.000006882 0.000001050 -0.000001409 -0.000003902 0.000006231 -0.000001716 -0.000006382 0.000000554 0.000001176 -0.000005323 -0.000002450 0.000006462 -0.000001301 0.000000076 0.000010240 0.000001443 -0.000004067 0.000006596 0.000003276 0.000004028 0.000005315 0.000000320 0.000003947 0.000007139 0.000002409 0.000003100 0.000010377 0.000006723 -0.000001600 -0.000002931 0.000010762 -0.000000801 0.000005719 -0.000000070 0.000003061 0.000004899 -0.000003314 0.000000833 -0.000000140 -0.000007165 -0.000002866 0.000000162 0.000006918 -0.000001319 0.000001689 0.000001811 0.000001608 -0.000004113 -0.000004144 402.17719999999974 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000131811 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.17719999999974 0 1 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6401.inp" -scrdir="/scratch/" chk=000131811-Freq.chk nprocshared=4 mem=3GB #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 000131811 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 79 32 16 16 16 14 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 78.9183361 31.9720718 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 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000512 0.000098 0.091102 0.025693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.457740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.9283606847 299 687 299 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 402.17719999999974 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.663943 0.000000 8.026966 4.706052 0.000000 6.921570 4.907205 2.331230 0.000000 6.896789 3.009631 2.586356 3.677205 0.000000 9.730992 8.270458 3.584563 4.685194 5.739132 0.000000 10.291350 6.708602 2.455706 4.254807 4.700472 2.603771 0.000000 8.999614 6.081144 1.508719 2.780539 4.083777 2.521003 1.541034 0.000000 10.217304 7.051744 2.951071 5.059337 4.606543 2.533716 1.554109 2.541692 0.000000 11.368926 8.140562 3.812229 5.148769 6.211863 2.534039 1.557115 2.486139 2.534525 0.000000 8.639515 7.159722 2.539232 3.214869 4.820773 1.487093 2.528942 1.568645 2.947069 2.920148 0.000000 9.850871 7.968319 3.549772 5.238762 5.252547 1.496183 2.533621 2.938561 1.572780 2.956337 2.436583 0.000000 11.037965 8.941999 4.294534 5.362936 6.682339 1.495114 2.537079 2.918822 2.931547 1.575530 2.434316 2.442407 0.000000 6.982741 4.137028 1.388519 1.249010 2.492322 4.503551 3.731460 2.464337 4.310340 4.928718 3.175823 4.696940 5.285619 0.000000 6.324279 2.862481 2.423811 2.502823 1.464572 5.759833 4.843916 3.834559 5.140592 6.218444 4.552328 5.652716 6.647281 1.561974 0.000000 4.780816 3.608053 3.589037 3.022331 2.418332 6.409047 6.031215 4.864034 6.185147 7.323184 5.168950 6.379474 7.486471 2.535727 1.543714 0.000000 7.072168 1.809214 3.328355 3.114201 2.449477 6.860514 5.512619 4.610646 6.059059 6.845634 5.616459 6.808965 7.526495 2.483832 1.527420 2.556542 0.000000 4.248581 4.412817 4.240242 4.120565 2.704023 6.613433 6.541137 5.508297 6.361201 7.860818 5.572938 6.383095 7.860938 3.511187 2.562212 1.413932 3.741930 0.000000 4.246900 4.169067 4.509531 3.167665 3.742782 7.181948 6.919391 5.590381 7.276487 8.074180 5.817918 7.391256 8.191127 3.214935 2.569260 1.414802 3.036313 2.443504 0.000000 7.712389 2.647933 3.917859 3.143066 3.753392 7.286927 5.853550 4.885593 6.699034 6.993611 5.963307 7.463588 7.756018 2.991927 2.651542 3.520352 1.387577 4.861770 3.517661 0.000000 8.567440 2.644582 5.194959 4.572548 4.738198 8.611842 6.954145 6.151926 7.815950 8.082194 7.333368 8.722100 8.987762 4.396425 3.863892 4.658108 2.369760 5.926240 4.569169 1.443909 0.000000 2.926712 5.499775 5.522495 5.074635 4.110030 7.541453 7.786119 6.677131 7.567872 9.024686 6.520785 7.393236 8.862379 4.704394 3.867378 2.455227 4.912883 1.413356 2.828891 5.904269 6.907170 0.000000 2.926468 5.307208 5.729586 4.327173 4.860488 8.042249 8.104290 6.740866 8.352719 9.207463 6.727173 8.279867 9.152851 4.482725 3.870791 2.454903 4.395989 2.829233 1.411584 4.850172 5.778297 2.458986 0.000000 8.631310 1.793493 5.620987 5.397438 4.552844 9.177205 7.433643 6.775601 8.081626 8.707688 7.979360 9.071494 9.645498 4.945142 4.029988 4.786757 2.546754 5.849550 4.916970 2.362569 1.384765 6.837366 6.055841 0.000000 1.967141 5.864964 6.138378 5.139753 4.986293 8.190135 8.470764 7.201256 8.463475 9.622213 7.026707 8.264590 9.445298 5.079772 4.357164 2.813676 5.157045 2.430671 2.430326 5.880345 6.826731 1.408471 1.409974 6.910251 0.000000 10.702858 6.249447 2.679087 4.522039 4.638766 3.707907 1.104200 2.177223 2.199361 2.199709 3.496365 3.508641 3.511073 3.902204 4.830466 6.192283 5.223627 6.808753 7.087455 5.497811 6.430563 8.134262 8.366870 6.849876 8.811992 0.000000 9.261235 6.126053 2.107023 2.530410 4.612225 3.285497 2.201725 1.105409 3.516814 2.754649 2.226311 3.952907 3.351257 2.601959 4.068102 5.119649 4.549782 5.988746 5.612130 4.501918 5.720046 7.126229 6.806165 6.531579 7.464739 2.521978 0.000000 11.258646 7.746442 3.947050 6.094078 5.434286 3.266720 2.179866 3.493085 1.105836 2.761251 3.935940 2.225002 3.308282 5.329551 6.086982 7.194287 6.900991 7.338093 8.319232 7.523912 8.542009 8.559601 9.415666 8.745649 9.505054 2.527999 4.352941 0.000000 9.617276 6.238541 2.629641 4.903271 3.707660 3.297338 2.195013 2.827287 1.104172 3.501905 3.383587 2.222531 3.944983 3.943926 4.467842 5.515490 5.418341 5.600036 6.720837 6.234560 7.309905 6.852340 7.797438 7.419480 7.836072 2.522149 3.834203 1.780332 0.000000 11.603859 8.206812 4.103952 5.038283 6.598125 3.274754 2.201449 2.724179 3.505059 1.106974 3.314923 3.953974 2.227863 5.021741 6.393028 7.523520 6.835285 8.231532 8.117734 6.760753 7.789300 9.388529 9.283405 8.551801 9.848328 2.538640 2.526459 3.777770 4.360797 0.000000 12.319935 8.734682 4.624005 6.163219 6.845760 3.294948 2.182595 3.452838 2.782633 1.105605 3.929924 3.379411 2.228484 5.836425 7.015574 8.192180 7.587902 8.674642 9.022048 7.769550 8.764445 9.877640 10.181392 9.306563 10.554230 2.513496 3.755146 2.549530 3.781097 1.779754 0.000000 8.740599 7.687380 3.273030 3.213698 5.586443 2.122009 3.291631 2.209898 3.958846 3.319216 1.103214 3.395006 2.689280 3.581272 5.065731 5.558820 6.019066 6.087144 5.957673 6.155508 7.531773 6.915058 6.794658 8.333524 7.220112 4.190043 2.359115 4.882433 4.459112 3.411079 4.391175 0.000000 7.658501 6.843193 2.514568 3.059054 4.313838 2.117563 3.258141 2.203082 3.318148 3.922801 1.104863 2.662793 3.391463 2.910107 4.079523 4.440066 5.344017 4.663261 5.145301 5.871045 7.283263 5.526605 5.936043 7.830126 6.089593 4.154440 2.941316 4.382104 3.453277 4.384107 4.871348 1.782586 0.000000 8.990081 7.695506 3.536495 5.131201 4.805694 2.112251 3.272915 3.317632 2.223144 3.952104 2.658149 1.104461 3.389522 4.517297 5.282070 5.801724 6.589276 5.606901 6.864803 7.388546 8.681014 6.529202 7.638619 8.946833 7.474153 4.179631 4.387252 2.978342 2.366744 4.881806 4.448524 3.648008 2.404251 0.000000 10.736894 8.976252 4.631077 6.324166 6.239231 2.114350 3.302066 3.948398 2.226222 3.368503 3.383465 1.104511 2.683097 5.800621 6.727731 7.433058 7.879686 7.346636 8.462022 8.541554 9.776665 8.304960 9.307386 10.099599 9.220810 4.216473 4.903715 2.373255 2.949589 4.430668 3.504923 4.214355 3.648024 1.781554 0.000000 11.839729 9.827793 5.205244 6.423704 7.461129 2.112402 3.272873 3.918201 3.291365 2.225799 3.381663 2.658588 1.104302 6.275218 7.567206 8.393274 8.489610 8.652606 9.164915 8.783047 9.996525 9.631869 10.091947 10.596400 10.292245 4.183307 4.422019 3.365029 4.361718 2.975078 2.373564 3.681200 4.210151 3.651879 2.421681 0.000000 11.137852 9.398573 4.787176 5.388798 7.276875 2.116063 3.308288 3.326897 3.949999 2.226484 2.682476 3.392179 1.104878 5.564259 7.034900 7.785853 7.860508 8.255062 8.317705 7.935521 9.181968 9.176892 9.227754 9.971470 9.612440 4.216512 3.464200 4.389734 4.906888 2.372194 2.957804 2.462833 3.679344 4.208243 3.658869 1.781483 0.000000 7.800852 3.413790 2.078012 3.732274 0.992974 5.214040 3.875035 3.496672 3.794830 5.418794 4.420549 4.649824 6.023678 2.485270 2.003398 3.244030 2.795165 3.597471 4.505120 3.931103 4.906468 5.006912 5.696870 4.796089 5.882664 3.728018 4.084906 4.558528 2.897966 5.840088 5.974887 5.265873 4.102799 4.367533 5.613244 6.769328 6.690358 0.000000 5.106462 4.497966 4.060092 4.533495 2.286515 6.323989 6.179692 5.363574 5.781073 7.561524 5.467360 5.859607 7.591223 3.683144 2.743954 2.166636 4.013278 1.092404 3.428780 5.274139 6.314448 2.179797 3.921514 6.110254 3.426111 6.436508 6.005204 6.683434 4.924508 8.055042 8.278099 6.153062 4.568306 5.039172 6.761292 8.293898 8.118499 3.100656 0.000000 5.093477 4.088268 4.558561 2.881091 4.151555 7.345533 6.882534 5.521992 7.463273 7.959213 5.906987 7.684171 8.192139 3.181878 2.774941 2.180327 2.787652 3.437376 1.093732 2.827721 3.848054 3.922593 2.167209 4.443814 3.419779 6.963384 5.331840 8.490269 6.992172 7.857002 8.922093 5.926469 5.411471 7.299052 8.778940 9.222977 8.234831 4.775986 4.334497 0.000000 7.780789 3.704179 3.790063 2.523545 4.254041 6.844037 5.595776 4.480948 6.597563 6.561396 5.461258 7.232158 7.239400 2.786080 2.987726 3.758396 2.181974 5.153353 3.566187 1.092891 2.242018 6.131661 4.863681 3.391297 5.992812 5.354672 3.918750 7.467196 6.294644 6.217827 7.417791 5.480301 5.461697 7.225745 8.312089 8.307654 7.284528 4.355955 5.642147 2.724026 0.000000 9.287012 3.700149 5.974251 5.159013 5.782936 9.243741 7.556410 6.758748 8.555779 8.548008 7.951508 9.467174 9.496098 5.177096 4.840922 5.590238 3.396693 6.906020 5.328445 2.240346 1.092651 7.827644 6.470048 2.184325 7.622252 6.999715 6.177103 9.256010 8.141631 8.125373 9.224202 8.036137 7.994596 9.502153 10.513741 10.523396 9.599181 5.896510 7.348732 4.469932 2.651682 0.000000 3.029329 6.284635 6.226127 6.012983 4.723897 7.956433 8.361761 7.354948 7.957083 9.597686 7.088097 7.684501 9.346902 5.569215 4.742624 3.447027 5.847807 2.181467 3.922534 6.917150 7.896891 1.093659 3.449124 7.729426 2.179441 8.757107 7.911683 8.900212 7.211189 10.056397 10.402624 7.546770 6.039476 6.727863 8.505738 10.028771 9.717391 5.588594 2.519157 5.016221 7.177672 8.846466 0.000000 3.028231 5.986725 6.547876 4.868788 5.850844 8.779020 8.879237 7.455469 9.241239 9.898297 7.419130 9.143562 9.827369 5.234742 4.747750 3.446715 5.068928 3.922734 2.179839 5.272410 6.086320 3.448750 1.093504 6.476527 2.180664 9.135765 7.394588 10.315885 8.745514 9.880381 10.906876 7.347907 6.689309 8.546544 10.175757 10.797265 9.799561 6.656027 5.015015 2.499523 5.181818 6.628449 4.351082 0.000000 9.366382 2.508341 6.634046 6.484091 5.441256 10.192349 8.350048 7.784746 8.972108 9.622127 9.027984 10.030267 10.625629 6.017946 5.054546 5.755633 3.606625 6.732940 5.864262 3.419537 2.236939 7.664959 6.912321 1.088838 7.729399 7.692428 7.538153 9.569545 8.281840 9.456840 10.159183 9.399201 8.889000 9.913505 11.035543 11.555802 10.973995 5.672303 6.958147 5.409255 4.406855 2.671275 8.510343 7.283746 0.000000 C19H20BrNO3S 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 0 402.17719999999974 AuxInfo=1/0/N:21,20,18,19,22,23,9,10,12,13,24,11,7,16,25,8,17,14,15,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,17.3,18.3,22.1/rA:45BrSOO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s7;s7;s6s8;s6s9;s6s10;s3s4;s5s14;s15;s2s15;s16;s16;s17;s20;s18;s19;s2s21;s1s22s23;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2077977 0.0884708 0.0685162 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= 18721 NPrTT= 93665 LenC2= 16098 LenP2D= 49459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 299 RedAO= T EigKep= 7.37D-04 NBF= 299 NBsUse= 299 1.00D-06 EigRej= -1.00D+00 NBFU= 299 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1425.95063407861 -1425.85590405296 0.094730025653 -1426.24378801372 -0.387883960759 -1426.14734561406 0.096442399655 -1426.40237560826 -0.255029994195 -1426.44235839372 -0.039982785464 -1426.44483022358 -0.002471829861 -1426.44511624125 -0.000286017666 -1426.44513812484 -0.000021883595 -1426.44514601177 -0.000007886926 -1426.44514660570 -0.000000593935 -1426.44514675250 -0.000000146797 -1426.44514676336 -0.000000010861 -1426.44514676416 -0.000000000794 -1426.44514676444 -0.000000000280 -1426.44514676438 0.000000000052 -1426.44514676 16 1.411507898363e+03 -7.964850858466e+03 2.812969452654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 290923 IEndB= 290923 NGot= 402653184 MDV= 402468602 LenX= 402468602 LenY= 402378760 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652431 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.79D+02 9.45D+00. AX will form 138 AO Fock derivatives at one time. 137 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.77D+02 2.44D+00. 136 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.22D-01 1.46D-01. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.97D-03 6.82D-03. 100 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.27D-07 7.28D-05. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.01D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 7.81D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 660 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.891 -20.413 247.738 -2.758 -13.870 208.018 421.106 -43.217 409.764 -9.955 -35.393 466.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10233.100S 2017-07-16T03:05:56.000+02:00 -88.12135 -18.82892 -18.78167 -18.77830 -13.99912 -10.04870 -10.00764 -9.97382 -9.96138 -9.94578 -9.93296 -9.93069 -9.92802 -9.92726 -9.92459 -9.92431 -9.91869 -9.91835 -9.91665 -9.91615 -9.91542 -9.91317 -9.90913 -9.90332 -7.72255 -5.74445 -5.73953 -5.73431 -1.03139 -0.95846 -0.94937 -0.86350 -0.81176 -0.79905 -0.75354 -0.74213 -0.71841 -0.69685 -0.68773 -0.68719 -0.67697 -0.66637 -0.63335 -0.59756 -0.57336 -0.56825 -0.56336 -0.54263 -0.53066 -0.51720 -0.50266 -0.49113 -0.47377 -0.47094 -0.46409 -0.45784 -0.45379 -0.43415 -0.41898 -0.41609 -0.41116 -0.40921 -0.38991 -0.38641 -0.38178 -0.37277 -0.36958 -0.36656 -0.36142 -0.35691 -0.34983 -0.34568 -0.34391 -0.34124 -0.33590 -0.33211 -0.32768 -0.31923 -0.31717 -0.31257 -0.30831 -0.30565 -0.28687 -0.28061 -0.27994 -0.27238 -0.25902 -0.25044 -0.23967 -0.23553 -0.23063 -0.21669 -0.20989 -0.17430 -0.07300 -0.05959 -0.04500 -0.04484 -0.04281 0.00099 0.01245 0.01656 0.04016 0.04814 0.05587 0.05633 0.06211 0.07221 0.08216 0.08795 0.09453 0.09815 0.09963 0.10568 0.10668 0.11291 0.11384 0.11939 0.12383 0.13283 0.13522 0.13835 0.14529 0.15364 0.15405 0.15844 0.16377 0.16970 0.17138 0.17526 0.18334 0.18733 0.18814 0.20055 0.20509 0.20997 0.21221 0.22077 0.22329 0.23646 0.24230 0.24785 0.25700 0.26109 0.26302 0.26645 0.27637 0.27708 0.28195 0.28603 0.29239 0.29537 0.29764 0.30038 0.30648 0.31908 0.32366 0.33093 0.33244 0.33629 0.34192 0.34683 0.34723 0.35361 0.35677 0.36133 0.36854 0.36972 0.37531 0.38366 0.38932 0.39276 0.39729 0.40164 0.40578 0.41006 0.41213 0.41670 0.41766 0.42280 0.43055 0.43584 0.43837 0.44490 0.45297 0.45833 0.46087 0.46392 0.46518 0.47427 0.48093 0.49210 0.49741 0.50187 0.51390 0.52364 0.53686 0.54218 0.55010 0.56134 0.56387 0.58784 0.59890 0.61045 0.61289 0.62159 0.62539 0.63410 0.64587 0.66410 0.67140 0.68272 0.72560 0.73443 0.73905 0.76036 0.76617 0.78383 0.79000 0.80239 0.81507 0.83006 0.84678 0.85173 0.87027 0.87505 0.89746 0.91084 0.91655 0.92124 0.92953 0.94538 0.95506 0.96940 0.97466 0.98042 0.99114 1.00171 1.01089 1.02257 1.04361 1.05758 1.06298 1.06711 1.09729 1.10049 1.10352 1.13020 1.14373 1.16158 1.16981 1.19130 1.19560 1.20854 1.22554 1.23161 1.25787 1.26658 1.27519 1.29145 1.37144 1.41058 1.44133 1.44383 1.47400 1.48925 1.70616 1.71732 1.77016 1.84888 5.09355 5.11788 5.23984 7.39647 7.49680 22.28724 22.38936 22.42222 22.45889 22.51472 22.54779 22.56619 22.57034 22.59286 22.60324 22.61458 22.63845 22.65282 22.65541 22.66690 22.68563 22.70427 22.73473 22.77854 31.56165 41.51192 41.54412 41.57699 191.69980 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 Br S O O O N 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 0.001674 0.304194 -0.315912 -0.224482 -0.453986 0.003286 -0.187412 0.003704 -0.457719 -0.463485 -0.487406 -0.448813 -0.443976 0.213372 -0.059729 0.414401 -0.165935 -0.375094 -0.332491 -0.287512 -0.145017 -0.176844 -0.188370 -0.515671 -0.219647 0.237961 0.253898 0.215136 0.225961 0.218489 0.218321 0.254044 0.247258 0.238029 0.230382 0.232077 0.230873 0.371361 0.289382 0.254865 0.283106 0.245470 0.249282 0.249526 0.263448 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 Br S O O O N C C C C C C C C C C C C C C C C C C C 0.001674 0.304194 -0.315912 -0.224482 -0.082625 0.003286 0.050549 0.257602 -0.016622 -0.026675 0.013896 0.019598 0.018974 0.213372 -0.059729 0.414401 -0.165935 -0.085712 -0.077626 -0.004406 0.100454 0.072438 0.061156 -0.252224 -0.219647 0.00004 -2.17062464e+00 8.19339395e-01 -7.74602632e-02 2.82891173e+02 -2.04131148e+01 2.47737667e+02 -2.75768647e+00 -1.38699899e+01 2.08017704e+02 -5.3994 -0.4216 -0.1069 0.0015 0.0172 6.7556 13.2191 24.0806 29.7100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7593 23.9466 29.5887 30.7901 35.3821 44.8041 61.9567 81.7681 96.8981 123.0694 142.4288 167.8710 180.7732 208.6422 221.6572 255.4505 266.6541 270.9643 298.9571 322.7353 335.7777 348.4496 358.0160 395.2389 405.6925 409.1786 422.7048 458.0724 481.1732 513.4673 535.0212 551.4809 578.3753 579.1661 600.4176 610.8729 622.1724 634.4736 673.5430 698.7607 704.4907 708.2388 731.6094 752.3348 787.8983 800.2584 810.6997 819.7219 822.1184 832.2353 839.0869 848.1267 866.0572 872.9881 882.6925 915.3605 923.0464 937.0761 955.7672 958.0278 983.1933 988.2998 995.5369 998.8305 1018.5249 1023.4525 1045.8024 1055.5955 1060.7754 1074.6216 1081.1345 1099.5080 1113.7164 1128.7480 1135.9627 1138.7430 1168.3288 1173.3845 1190.1258 1201.1749 1216.2610 1228.7716 1230.8823 1270.9122 1291.9949 1295.7564 1300.6152 1306.1868 1308.3408 1312.5454 1315.5108 1321.8977 1329.1560 1333.3891 1348.7696 1361.5451 1369.6870 1384.0890 1442.5976 1458.2541 1467.3086 1468.0680 1469.9165 1473.1759 1483.5674 1540.6620 1582.0211 1591.9263 1630.5266 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1.0862 1.1033 1.0886 1.1030 1.1059 1.1057 1.1048 1.0881 1.0898 1.0900 1.0966 1.0972 1.0953 1.1003 1.0649 0.0007 0.0014 0.0037 0.0023 0.0028 0.0054 0.0127 0.0201 0.0288 0.0523 0.0741 0.1334 0.1271 0.0781 0.2052 0.3045 0.0906 0.2382 0.1188 0.2093 0.1627 0.2434 0.6095 0.2155 0.2827 0.2239 0.3572 0.5962 0.6001 0.6017 0.6879 0.9768 1.1022 0.7925 1.0905 2.0158 1.6380 1.9912 1.4440 1.3459 0.4446 0.9753 1.3706 1.4020 0.5293 1.1287 0.7920 1.1839 0.8309 0.6315 0.6495 0.6034 1.5608 1.3386 1.4418 0.9730 0.9692 1.1409 1.4681 0.8600 0.7749 1.3905 2.8140 1.6842 4.0267 1.7484 1.2019 1.8230 1.6743 1.6409 0.8694 1.1672 1.0390 1.0753 2.2571 2.4574 1.0116 2.4327 1.0207 1.1277 1.2090 1.2289 1.1561 1.3831 1.2453 1.2612 1.3252 1.2908 1.4454 1.3878 1.4115 1.5612 1.3560 2.3925 1.4739 1.6242 6.0904 3.9045 1.3246 1.3516 2.9331 1.3781 1.3791 9.6295 1.4110 7.8876 11.5794 9.1776 18.8229 5.5687 5.6040 5.6443 5.6618 5.6796 5.8621 6.0182 5.9549 6.0530 6.1431 6.1736 6.1801 6.3881 6.4211 6.4483 6.5165 6.5588 6.5570 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