Gaussian 09 GINC-KIMIK2125 CBGUSER 000039822 EM64L-G09RevD.01 7-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 386.2491999999997 0 1 AuxInfo=1/0/N:30,26,27,28,29,20,21,23,24,9,10,11,12,13,16,22,25,14,15,17,18,19,8,7,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3,25.1/rA:57OOOOOO1NCCCCCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s7;s7;s7;s3s9;s3s10;s8;s8;s4s11;s1;s2s17;s5s6s14;s15;s15;s4;s17;s18;s5s22;s20;s21;s23;s24s28;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s22;s23;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4524.inp" -scrdir="/scratch/" chk=000039822.chk nprocshared=8 mem=31GB #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 000039822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 8 17 8 18 12 13 16 22 19 25 19 9 10 11 14 15 12 31 32 13 33 34 16 35 36 37 38 39 40 19 41 42 20 21 43 44 18 23 24 26 45 27 46 25 47 48 28 49 29 50 51 52 30 53 30 54 29 55 56 57 1.4544 1.3608 1.4545 1.3606 1.4281 1.4281 1.4207 1.4225 1.3662 1.4313 1.2232 1.4695 1.4696 1.4614 1.5333 1.527 1.526 1.0976 1.0933 1.5261 1.096 1.0978 1.5204 1.0974 1.097 1.0948 1.0969 1.097 1.0946 1.5084 1.0976 1.0978 1.3929 1.3929 1.0975 1.0944 1.3742 1.3793 1.3794 1.3949 1.0862 1.395 1.0862 1.5165 1.0962 1.0954 1.3968 1.084 1.3966 1.0834 1.0962 1.0954 1.3948 1.0862 1.3949 1.0861 1.406 1.0866 1.0866 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 8 8 12 16 19 9 9 10 1 1 1 2 2 14 7 7 7 12 12 31 7 7 7 13 13 33 7 7 7 16 16 35 3 3 3 9 9 37 3 3 3 10 10 39 8 8 8 19 19 41 8 8 20 4 4 4 11 11 43 1 1 18 2 2 17 5 5 6 15 15 26 15 15 27 4 4 4 25 25 47 17 17 28 18 18 29 5 5 5 22 22 51 20 20 30 21 21 30 23 23 29 24 24 28 26 26 27 1 2 3 4 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 18 13 22 25 10 11 11 2 14 15 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 19 41 42 41 42 42 20 21 21 11 43 44 43 44 44 18 23 23 17 24 24 6 14 14 26 45 45 27 46 46 25 47 48 47 48 48 28 49 49 29 50 50 22 51 52 51 52 52 30 53 53 30 54 54 29 55 55 28 56 56 27 57 57 102.0273 102.0265 110.8162 111.4912 115.4966 110.0318 110.7999 110.7964 111.4529 107.6061 110.2331 107.6102 110.2153 109.6391 109.8266 110.489 112.2525 109.5432 106.1671 108.4447 109.8496 110.3722 110.254 108.8932 109.3804 108.0531 110.6735 108.6766 111.7072 108.132 109.8409 107.6895 110.3739 107.6486 109.4965 109.951 111.6478 107.6021 110.3924 109.4707 107.7064 111.6324 109.92 107.5999 111.9048 111.2874 111.6849 106.8072 108.3747 106.5015 119.8636 119.8543 120.2821 108.7456 108.3984 111.3143 108.088 113.4375 106.682 112.2255 125.9813 121.793 112.2362 125.9836 121.7801 125.9192 108.6559 125.4249 119.8591 121.5435 118.5939 119.8569 121.5488 118.5905 109.0423 108.8977 109.8602 109.6237 109.9697 109.4282 117.6255 121.5224 120.8521 117.6299 121.5451 120.8249 109.0424 108.5227 109.6287 109.7915 109.9942 109.8353 119.9995 120.005 119.9953 119.9971 120.0176 119.985 120.5809 119.8153 119.6037 120.5905 119.7974 119.6121 120.0053 119.9992 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 17 17 17 8 8 18 18 18 8 8 13 13 13 12 12 12 22 22 22 16 16 16 25 25 19 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 2 2 2 15 15 15 1 1 2 2 14 14 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 41 41 42 42 8 8 21 21 8 8 20 20 1 1 23 23 1 1 18 18 2 2 17 17 15 15 45 45 15 15 46 46 4 4 4 47 47 47 48 48 48 17 17 49 49 18 18 50 50 20 20 53 53 21 21 54 54 23 23 55 55 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 8 8 8 17 17 8 8 8 18 18 12 12 12 13 13 13 16 16 16 22 22 22 19 19 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 29 29 29 29 2 14 15 18 23 1 14 15 17 24 9 37 38 10 39 40 11 43 44 25 47 48 6 14 22 51 52 12 31 32 12 31 32 13 33 34 13 33 34 16 35 36 16 35 36 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 4 43 44 4 43 44 4 43 44 5 6 5 6 5 6 26 45 26 45 27 46 27 46 2 24 2 24 28 49 28 49 29 50 29 50 30 53 30 53 30 54 30 54 5 51 52 5 51 52 5 51 52 29 55 29 55 28 56 28 56 27 57 27 57 26 57 26 57 24 56 24 56 -1.7478 -119.5057 120.9718 1.0646 -179.0864 1.7466 119.502 -120.9831 -1.0611 179.0704 59.7708 179.7787 -63.5235 -59.7214 63.5485 -179.7378 -179.9986 62.7167 -54.3171 179.0392 59.4563 -60.3759 -0.0069 179.9742 -179.9933 60.4418 -59.5201 56.6543 -64.2987 174.515 179.5257 58.5727 -62.6136 -56.6092 -176.6942 64.0054 -179.4827 60.4324 -58.8681 61.7756 -179.6261 -60.9539 -175.7971 -57.1988 61.4734 60.402 -59.0136 -177.8944 -59.8168 -179.2324 61.8867 -179.6979 60.8864 -57.9944 -151.7226 28.2982 -28.28 151.7408 89.9959 -89.9834 -58.0363 -176.6479 63.9985 63.4847 -55.1269 -174.4805 -179.6136 61.7747 -57.5789 57.9384 -64.0659 176.6135 178.918 56.9136 -62.407 -63.2026 174.793 55.4724 59.2574 176.7396 -65.1785 -59.6711 57.8112 175.8931 -176.934 -59.4517 58.6302 89.5546 -90.4641 -148.4256 31.5556 -34.0329 145.9483 -179.9789 -0.6683 0.0003 179.3109 179.9839 0.6988 0.0047 -179.2804 -0.0023 179.8726 -179.8585 0.0163 -179.8958 0.1011 -0.0602 179.9366 179.8911 -0.0625 0.0342 -179.9194 -0.0004 179.8328 -179.3312 0.5019 -0.0097 -179.829 179.2965 -0.5228 -60.8818 57.8935 178.8698 58.2501 177.0254 -61.9983 178.6005 -62.6242 58.3521 0.054 -179.9958 -179.9428 0.0073 -0.0393 -179.9871 179.9147 -0.0332 -0.0045 179.9109 -179.8377 0.0777 0.0096 -179.9059 179.829 -0.0865 -0.0049 179.9431 -179.9551 -0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23393 LenP2D= 70094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.42D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00298 0.00438 0.00575 0.00664 0.00753 0.00769 0.00946 0.00980 0.01341 0.01469 0.01594 0.01848 0.02056 0.02092 0.02096 0.02145 0.02156 0.02157 0.02158 0.02160 0.02163 0.02171 0.02192 0.02195 0.02247 0.02264 0.02313 0.02350 0.02381 0.02507 0.02568 0.03345 0.04014 0.04382 0.04460 0.04589 0.04983 0.05140 0.05202 0.05422 0.05549 0.05611 0.05695 0.05754 0.05820 0.06006 0.06073 0.06308 0.06334 0.06847 0.07502 0.08662 0.08911 0.09034 0.09123 0.09263 0.09594 0.09852 0.10074 0.10858 0.11003 0.11155 0.11257 0.11459 0.11621 0.11774 0.13076 0.13301 0.13496 0.13863 0.14318 0.15290 0.15520 0.15747 0.15880 0.15992 0.15998 0.16000 0.16001 0.16007 0.16011 0.16138 0.16507 0.18151 0.18729 0.21209 0.21682 0.21970 0.21997 0.22070 0.22334 0.22638 0.22694 0.23053 0.23630 0.23962 0.24615 0.24930 0.25291 0.25567 0.27592 0.28626 0.28901 0.29903 0.30181 0.30665 0.30779 0.31306 0.33066 0.33155 0.33296 0.33744 0.33940 0.33953 0.33983 0.34012 0.34032 0.34059 0.34092 0.34114 0.34129 0.34178 0.34190 0.34283 0.34287 0.34305 0.34404 0.34499 0.34679 0.34987 0.35210 0.35229 0.35255 0.35258 0.35269 0.35290 0.35461 0.35579 0.36812 0.37512 0.38695 0.39764 0.40011 0.40676 0.41459 0.42116 0.42270 0.42726 0.42892 0.43478 0.45917 0.46303 0.46458 0.46636 0.46661 0.47420 0.48243 0.49218 0.50218 0.51537 0.52629 0.67518 0.92603 1.12453 RFO step: Lambda=-1.23410898D-08. 1 2 3 0.00696740 0.00004065 0.00000000 0.00002441 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.84206 2.67955 2.81840 2.69097 2.78436 2.78086 2.76573 2.76947 2.64029 2.81359 2.36493 2.80934 2.81112 2.80138 2.94799 2.86925 2.90681 2.11680 2.08733 2.90346 2.09283 2.11742 2.89240 2.09186 2.12345 2.08468 2.09627 2.09948 2.08364 2.87387 2.08347 2.08393 2.67370 2.67589 2.10550 2.10230 2.66476 2.63929 2.63877 2.66935 2.06771 2.66793 2.06921 2.86942 2.10148 2.10439 2.68912 2.06526 2.69067 2.07444 2.08649 2.08929 2.67190 2.07041 2.67310 2.07034 2.67528 2.06962 2.06977 2.07058 1.84007 1.84408 1.90167 1.95880 2.02203 1.93659 1.99311 1.92705 1.85289 1.90306 1.91400 1.91152 1.92794 1.95167 1.92394 1.94529 1.90258 1.90696 1.88518 1.89873 1.92958 1.89871 1.94160 1.91210 1.89961 1.88151 2.01685 1.87832 1.94282 1.89802 1.85321 1.86931 1.94877 1.84004 1.91765 1.92947 1.91319 1.91353 1.93370 1.91484 1.84510 1.91859 1.93737 1.91297 1.98994 1.87705 1.87116 1.89702 1.91712 1.91016 2.10289 2.08579 2.09371 1.91374 1.92902 1.91757 1.88418 1.94461 1.87427 1.92929 2.22579 2.12807 1.91959 2.22266 2.14081 2.15281 1.92754 2.20281 2.09283 2.08530 2.10483 2.09329 2.08704 2.10245 1.89300 1.93459 1.92086 1.91710 1.90748 1.89076 2.03307 2.11966 2.13038 2.02353 2.12004 2.13902 1.87152 1.89976 1.90217 1.94095 1.94612 1.90231 2.09855 2.08961 2.09500 2.09796 2.09025 2.09496 2.11722 2.07648 2.08940 2.12336 2.07372 2.08605 2.09000 2.09653 2.09663 0.23905 -1.81884 2.32204 -0.13085 3.02000 -0.25935 1.79291 -2.33319 0.18621 -2.97223 1.03095 3.12693 -1.09567 -1.03581 1.08571 -3.13615 3.12230 1.04720 -1.01809 2.93845 0.83247 -1.25880 0.12378 -3.02563 3.11111 1.00967 -1.06310 0.95181 -1.16890 3.01821 -3.13993 1.02254 -1.07353 -0.96845 -3.06884 1.14432 3.08679 0.98641 -1.08362 0.87583 3.00016 -1.23967 3.07229 -1.08657 0.95679 1.05034 -1.05429 -3.10696 -0.97024 -3.07488 1.15565 -3.11329 1.06526 -0.98740 -2.50423 0.68016 -0.46795 2.71644 1.66573 -1.43307 -0.99441 -3.03702 1.13477 1.14893 -0.89368 -3.00507 -3.07145 1.16912 -0.94227 1.01670 -1.10262 3.06117 3.10906 0.98974 -1.12965 -1.12081 3.04305 0.92366 1.01827 3.12084 -1.10842 -1.09545 1.00711 3.06104 -3.10177 -0.99921 1.05472 1.52414 -1.62554 -2.66561 0.46789 -0.57618 2.55732 -3.09945 0.06495 -0.00084 -3.11963 3.10032 -0.07165 0.00130 3.11250 -0.03482 3.12268 3.09812 -0.02756 -3.14051 -0.01189 0.01131 3.13992 -3.10029 0.07741 0.02249 -3.08300 0.00332 -3.13168 3.12185 -0.01315 -0.00423 3.13214 -3.11516 0.02120 -1.32114 0.75391 2.88110 0.79564 2.87070 -1.28530 2.86775 -1.34038 0.78681 0.00757 3.13515 -3.12095 0.00663 -0.00332 -3.13332 3.10174 -0.02826 -0.00623 -3.14026 3.12875 -0.00528 0.00668 3.14071 -3.12967 0.00436 -0.01168 3.11824 -3.13916 -0.00924 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00009 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00017 0.00010 -0.00004 0.00002 0.00004 0.00014 0.00001 -0.00005 -0.00012 -0.00050 0.00016 0.00044 0.00007 -0.00014 0.00011 0.00007 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00008 0.00008 0.00000 0.00000 -0.00024 0.00010 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00012 0.00018 -0.00004 -0.00016 -0.00004 -0.00006 0.00076 -0.00068 -0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00005 0.00001 0.00004 0.00005 -0.00010 -0.00008 0.00001 0.00007 0.00000 0.00005 -0.00005 -0.00001 -0.00012 0.00013 0.00006 0.00027 -0.00034 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00011 -0.00010 0.00001 -0.00006 0.00001 0.00009 -0.00008 0.00004 0.00004 -0.00007 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00012 0.00002 0.00034 0.00003 0.00009 -0.00021 -0.00030 0.00019 0.00024 0.00021 -0.00011 -0.00002 0.00014 0.00028 0.00024 0.00024 0.00050 0.00054 0.00055 0.00052 0.00054 0.00051 -0.00006 -0.00009 0.00115 0.00108 0.00106 0.00017 0.00022 0.00010 0.00033 0.00038 0.00026 -0.00014 -0.00013 -0.00011 -0.00036 -0.00035 -0.00033 -0.00109 -0.00103 -0.00105 -0.00092 -0.00086 -0.00088 -0.00074 -0.00074 -0.00074 -0.00070 -0.00070 -0.00070 -0.00141 -0.00141 -0.00141 0.01244 0.01165 0.01233 0.01154 0.01288 0.01210 -0.00005 -0.00021 -0.00017 -0.00002 -0.00017 -0.00014 -0.00004 -0.00019 -0.00016 -0.00018 -0.00015 -0.00016 -0.00015 -0.00012 -0.00013 -0.00021 -0.00018 -0.00019 -0.00018 -0.00025 -0.00020 -0.00022 -0.00028 -0.00024 -0.00024 -0.00030 -0.00025 -0.00048 -0.00051 -0.00029 -0.00033 -0.00048 -0.00052 -0.00059 -0.00079 0.00019 -0.00001 0.00081 0.00051 0.00001 -0.00029 -0.00012 -0.00009 -0.00018 -0.00015 0.00004 0.00006 0.00011 0.00013 0.00011 0.00035 0.00007 0.00031 -0.00023 -0.00025 -0.00003 -0.00005 -0.00016 -0.00017 0.00013 0.00012 0.00026 0.00024 0.00029 0.00024 0.00022 0.00027 0.00027 0.00025 0.00030 0.00000 -0.00002 -0.00003 -0.00005 0.00004 0.00004 -0.00020 -0.00019 0.00007 0.00011 0.00010 0.00013 0.00012 0.00008 0.00013 0.00009 -0.00007 -0.00008 -0.00005 -0.00006 2.84270 2.67945 2.81781 2.69103 2.78423 2.78088 2.76580 2.76951 2.64021 2.81362 2.36495 2.80924 2.81105 2.80141 2.94791 2.86927 2.90682 2.11680 2.08731 2.90347 2.09283 2.11744 2.89238 2.09186 2.12340 2.08467 2.09630 2.09949 2.08364 2.87389 2.08344 2.08396 2.67355 2.67602 2.10550 2.10230 2.66482 2.63933 2.63874 2.66944 2.06762 2.66783 2.06931 2.86938 2.10147 2.10440 2.68911 2.06526 2.69067 2.07447 2.08647 2.08930 2.67181 2.07041 2.67317 2.07033 2.67529 2.06962 2.06977 2.07058 1.83993 1.84425 1.90177 1.95876 2.02206 1.93663 1.99325 1.92706 1.85284 1.90294 1.91350 1.91167 1.92837 1.95174 1.92380 1.94540 1.90265 1.90694 1.88514 1.89874 1.92959 1.89876 1.94161 1.91206 1.89962 1.88147 2.01687 1.87831 1.94278 1.89806 1.85319 1.86932 1.94884 1.84012 1.91764 1.92947 1.91295 1.91363 1.93371 1.91482 1.84509 1.91856 1.93741 1.91298 1.99005 1.87722 1.87112 1.89686 1.91708 1.91011 2.10364 2.08511 2.09367 1.91371 1.92898 1.91757 1.88418 1.94466 1.87428 1.92933 2.22585 2.12797 1.91951 2.22267 2.14088 2.15281 1.92758 2.20276 2.09282 2.08518 2.10496 2.09335 2.08731 2.10211 1.89304 1.93456 1.92084 1.91707 1.90746 1.89081 2.03311 2.11963 2.13037 2.02352 2.12015 2.13892 1.87153 1.89970 1.90218 1.94104 1.94603 1.90235 2.09859 2.08954 2.09503 2.09793 2.09027 2.09497 2.11724 2.07648 2.08939 2.12334 2.07373 2.08605 2.08998 2.09657 2.09661 0.23917 -1.81881 2.32238 -0.13082 3.02009 -0.25956 1.79261 -2.33301 0.18646 -2.97202 1.03083 3.12691 -1.09553 -1.03554 1.08596 -3.13591 3.12280 1.04774 -1.01754 2.93898 0.83302 -1.25829 0.12372 -3.02572 3.11226 1.01075 -1.06204 0.95199 -1.16868 3.01831 -3.13960 1.02292 -1.07328 -0.96859 -3.06896 1.14420 3.08644 0.98607 -1.08395 0.87475 2.99913 -1.24072 3.07138 -1.08743 0.95591 1.04960 -1.05503 -3.10770 -0.97094 -3.07557 1.15495 -3.11470 1.06386 -0.98881 -2.49179 0.69181 -0.45562 2.72798 1.67861 -1.42097 -0.99446 -3.03723 1.13460 1.14891 -0.89385 -3.00521 -3.07149 1.16893 -0.94243 1.01652 -1.10276 3.06101 3.10892 0.98963 -1.12978 -1.12102 3.04287 0.92347 1.01809 3.12059 -1.10863 -1.09567 1.00683 3.06080 -3.10201 -0.99951 1.05446 1.52367 -1.62606 -2.66590 0.46756 -0.57666 2.55680 -3.10003 0.06416 -0.00065 -3.11965 3.10113 -0.07114 0.00130 3.11221 -0.03494 3.12260 3.09794 -0.02771 -3.14047 -0.01183 0.01141 3.14005 -3.10018 0.07775 0.02256 -3.08269 0.00309 -3.13193 3.12182 -0.01320 -0.00439 3.13197 -3.11503 0.02132 -1.32088 0.75415 2.88140 0.79589 2.87092 -1.28502 2.86802 -1.34013 0.78711 0.00757 3.13513 -3.12098 0.00658 -0.00328 -3.13328 3.10154 -0.02845 -0.00615 -3.14014 3.12885 -0.00514 0.00680 3.14079 -3.12954 0.00445 -0.01175 3.11816 -3.13921 -0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.053798 0.006969 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.979595e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 8 17 8 18 12 13 16 22 19 25 19 9 10 11 14 15 12 31 32 13 33 34 16 35 36 37 38 39 40 19 41 42 20 21 43 44 18 23 24 26 45 27 46 25 47 48 28 49 29 50 51 52 30 53 30 54 29 55 56 57 1.504 1.418 1.4914 1.424 1.4734 1.4716 1.4636 1.4655 1.3972 1.4889 1.2515 1.4866 1.4876 1.4824 1.56 1.5183 1.5382 1.1202 1.1046 1.5364 1.1075 1.1205 1.5306 1.107 1.1237 1.1032 1.1093 1.111 1.1026 1.5208 1.1025 1.1028 1.4149 1.416 1.1142 1.1125 1.4101 1.3967 1.3964 1.4126 1.0942 1.4118 1.095 1.5184 1.1121 1.1136 1.423 1.0929 1.4238 1.0977 1.1041 1.1056 1.4139 1.0956 1.4145 1.0956 1.4157 1.0952 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 8 8 12 16 19 9 9 10 1 1 1 2 2 14 7 7 7 12 12 31 7 7 7 13 13 33 7 7 7 16 16 35 3 3 3 9 9 37 3 3 3 10 10 39 8 8 8 19 19 41 8 8 20 4 4 4 11 11 43 1 1 18 2 2 17 5 5 6 15 15 26 15 15 27 4 4 4 25 25 47 17 17 28 18 18 29 5 5 5 22 22 51 20 20 30 21 21 30 23 23 29 24 24 28 26 26 27 1 2 3 4 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 17 18 13 22 25 10 11 11 2 14 15 14 15 15 12 31 32 31 32 32 13 33 34 33 34 34 16 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 19 41 42 41 42 42 20 21 21 11 43 44 43 44 44 18 23 23 17 24 24 6 14 14 26 45 45 27 46 46 25 47 48 47 48 48 28 49 49 29 50 50 22 51 52 51 52 52 30 53 53 30 54 54 29 55 55 28 56 56 27 57 57 105.428 105.6579 108.9579 112.231 115.854 110.9586 114.1969 110.4116 106.1627 109.0375 109.6642 109.522 110.4628 111.8226 110.2334 111.4569 109.01 109.261 108.0126 108.7894 110.5569 108.7883 111.2454 109.555 108.8394 107.8024 115.5572 107.6199 111.3155 108.7487 106.181 107.1038 111.6561 105.4264 109.873 110.5504 109.6178 109.6374 110.793 109.712 105.7166 109.9269 111.0033 109.6052 114.015 107.5468 107.2093 108.6914 109.8428 109.4444 120.4865 119.5071 119.961 109.649 110.5247 109.8689 107.9555 111.4179 107.3878 110.5401 127.5285 121.9292 109.9846 127.349 122.6592 123.3471 110.4397 126.2116 119.9103 119.4788 120.5978 119.9367 119.5785 120.4617 108.4607 110.8438 110.0571 109.8418 109.2905 108.3326 116.4865 121.4475 122.0616 115.9399 121.4693 122.5568 107.2301 108.8483 108.9863 111.2082 111.5042 108.9944 120.2381 119.7259 120.0349 120.2045 119.7627 120.0321 121.3079 118.9735 119.7137 121.6594 118.8155 119.5218 119.7483 120.1222 120.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 17 17 17 8 8 18 18 18 8 8 13 13 13 12 12 12 22 22 22 16 16 16 25 25 19 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 2 2 2 15 15 15 1 1 2 2 14 14 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 41 41 42 42 8 8 21 21 8 8 20 20 1 1 23 23 1 1 18 18 2 2 17 17 15 15 45 45 15 15 46 46 4 4 4 47 47 47 48 48 48 17 17 49 49 18 18 50 50 20 20 53 53 21 21 54 54 23 23 55 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 8 8 8 17 17 8 8 8 18 18 12 12 12 13 13 13 16 16 16 22 22 22 19 19 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 29 29 29 2 14 15 18 23 1 14 15 17 24 9 37 38 10 39 40 11 43 44 25 47 48 6 14 22 51 52 12 31 32 12 31 32 13 33 34 13 33 34 16 35 36 16 35 36 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 4 43 44 4 43 44 4 43 44 5 6 5 6 5 6 26 45 26 45 27 46 27 46 2 24 2 24 28 49 28 49 29 50 29 50 30 53 30 53 30 54 30 54 5 51 52 5 51 52 5 51 52 29 55 29 55 28 56 28 56 27 57 27 57 26 57 26 57 24 56 24 13.6965 -104.2117 133.0432 -7.4974 173.0334 -14.8597 102.7263 -133.6822 10.6692 -170.2963 59.0689 179.1597 -62.7772 -59.3477 62.2069 -179.6882 178.8945 60.0001 -58.3321 168.3611 47.6972 -72.1241 7.092 -173.356 178.2534 57.8501 -60.9109 54.5348 -66.9732 172.9307 -179.9047 58.5873 -61.5088 -55.4883 -175.8313 65.5644 176.8603 56.5172 -62.087 50.1815 171.8963 -71.0281 176.0294 -62.2558 54.8198 60.18 -60.4065 -178.0155 -55.5909 -176.1774 66.2136 -178.3785 61.035 -56.574 -143.4818 38.9701 -26.8115 155.6404 95.4393 -82.1089 -56.9754 -174.0084 65.0178 65.8289 -51.2042 -172.1779 -175.9813 66.9857 -53.9881 58.2528 -63.1753 175.3923 178.1362 56.7081 -64.7242 -64.2179 174.3541 52.9217 58.3427 178.8107 -63.5079 -62.7649 57.7031 175.3845 -177.7186 -57.2506 60.4308 87.327 -93.1368 -152.7283 26.8078 -33.0127 146.5235 -177.5852 3.7211 -0.0482 -178.7419 177.6355 -4.1054 0.0742 178.3334 -1.995 178.9167 177.5091 -1.5792 -179.9378 -0.6814 0.6478 179.9042 -177.6336 4.4351 1.2886 -176.6427 0.1902 -179.4322 178.869 -0.7533 -0.2422 179.4583 -178.4858 1.2147 -75.6957 43.1961 165.0751 45.5871 164.479 -73.642 164.31 -76.7981 45.0809 0.4339 179.631 -178.8175 0.3796 -0.1901 -179.5258 177.7166 -1.6192 -0.3567 -179.9235 179.2645 -0.3023 0.3828 179.9495 -179.3169 0.2498 -0.6693 178.6619 -179.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.1640 -0.0765 -1.5294 3.5151 -152.1406 -184.6894 -164.3235 16.1489 -3.8638 4.5008 14.9106 -17.6383 2.7277 16.1489 -3.8638 4.5008 -34.1076 25.3858 4.2845 -36.4783 8.5241 -13.5916 28.6316 25.7948 3.5309 -26.9548 -7725.1612 -5186.9378 -2604.7465 225.6560 -34.7474 410.8174 141.3365 13.9370 17.7662 -2211.5413 -1820.8272 -1175.1816 16.3022 -122.1220 -41.4491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2491999999997 AuxInfo=1/0/N:30,26,27,28,29,20,21,23,24,9,10,11,12,13,16,22,25,14,15,17,18,19,8,7,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3,25.1/rA:57OOOOOO1NCCCCCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s7;s7;s7;s3s9;s3s10;s8;s8;s4s11;s1;s2s17;s5s6s14;s15;s15;s4;s17;s18;s5s22;s20;s21;s23;s24s28;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s22;s23;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852049 0.1237294 0.1000513 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= 342 342 344 344 344 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23441 LenP2D= 70376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.67D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 344 344 344 345 346 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1396.36416533920 -1396.38679053347 -0.022625194269 -1396.70638149962 -0.319590966153 -1396.64758070849 0.058800791136 -1396.84492063941 -0.197339930918 -1396.85791478689 -0.012994147487 -1396.85925765220 -0.001342865304 -1396.85975635733 -0.000498705129 -1396.85976830909 -0.000011951763 -1396.86002466012 -0.000256351035 -1396.86002486603 -0.000000205902 -1396.86002562976 -0.000000763735 -1396.86002599255 -0.000000362790 -1396.86002602839 -0.000000035843 -1396.86002603075 -0.000000002359 -1396.86002603106 -0.000000000301 -1396.86002603114 -0.000000000085 -1396.86002603 17 1.392450190593e+03 -9.451370920478e+03 3.567889085085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 4160749568 MDV= 2186199971 LenX= 2186199971 LenY= 2186074214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24482230e+00 -3.01109864e-02 -6.01702437e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 -0.017730661 -0.003460196 -0.012930319 -0.000136270 -0.017183153 -0.013513183 0.003331878 -0.033142143 0.002446148 -0.017232761 -0.002821363 0.018061130 0.005202854 -0.016368352 -0.006830039 -0.008839400 0.041437559 0.000889368 -0.002046558 0.001978049 0.000201239 -0.026232920 -0.033858679 -0.058285367 -0.016420929 -0.002351841 -0.002173705 -0.010885340 0.001367063 0.001119757 -0.013678762 0.007621836 -0.003163529 0.003515274 0.002336952 -0.012357670 0.002601324 0.005321239 0.014297381 -0.002032835 0.004731263 -0.016819560 0.011750662 0.016833136 0.008331013 0.016986956 0.004792845 0.009636069 -0.003886056 0.027239356 0.031644450 0.031184417 0.003833248 0.027753299 -0.007140074 -0.035953759 -0.000823879 0.011189496 -0.008009258 -0.003487984 -0.012206901 0.007468106 -0.001434836 -0.012307742 0.000027729 -0.006363607 -0.011301452 0.009520370 0.004009536 0.014206050 -0.006979383 0.002953073 0.021532228 0.015087196 0.005294598 0.003991562 -0.008782326 -0.001458076 -0.009505561 0.000130242 -0.000137468 0.007717879 0.004005684 0.010478162 0.000965139 0.007543121 0.010293687 -0.007734013 -0.011499022 0.000028699 0.012581550 -0.007574347 -0.002346097 0.000049215 0.007613558 -0.003404547 -0.000130480 0.006335952 0.004234157 0.012435305 -0.007949907 0.003411630 -0.000538060 0.003325496 0.004623737 0.015351500 -0.004037667 -0.001742305 0.001793905 -0.006249581 -0.002603482 -0.007654559 0.009003302 -0.000830134 -0.007657468 0.008273526 0.000212283 0.001693227 -0.005837891 0.003205277 -0.006658756 -0.000841603 0.004256024 0.002120579 -0.005999353 0.004028932 0.011871765 0.007002577 -0.001015897 0.001394626 -0.007844306 -0.008598772 0.006394386 0.003356346 0.001648326 0.000982602 0.006853010 0.002180828 0.001690946 -0.003031486 -0.012393559 0.005654485 0.011419491 -0.004499365 -0.005940123 0.002882710 -0.001099047 0.005177931 -0.004074570 -0.004257174 -0.000422223 0.006084090 0.003420804 -0.001315326 0.006844077 -0.003940833 0.003108238 -0.005584560 -0.000360333 -0.006460700 0.000620332 0.000442434 -0.001016591 0.003824149 0.004042130 0.004354724 0.000408093 0.003711624 -0.003718179 -0.005686959 0.000014971 0.058285367 0.011423510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1396.90044449592 -1396.90057642724 -0.000131931320 -1396.90042284805 0.000153579184 -1396.90042023640 0.000002611651 -1396.90042438960 -0.000004153198 -1396.90042433600 0.000000053602 -1396.90042445914 -0.000000123143 -1396.90042446666 -0.000000007520 -1396.90042446773 -0.000000001070 -1396.90042446780 -0.000000000069 -1396.90042446783 -0.000000000036 -1396.90042447 11 1.390199335968e+03 -9.436234144370e+03 3.561936585600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1996918858. IVT= 399568 IEndB= 399568 NGot= 4160749568 MDV= 2186199971 LenX= 2186199971 LenY= 2186074214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804599 -18.800651 -18.799865 -18.768367 -18.759074 -18.753681 -13.997372 -10.035106 -10.028905 -9.958043 -9.957703 -9.956842 -9.955744 -9.953546 -9.935585 -9.932482 -9.930998 -9.924303 -9.923225 -9.922669 -9.918494 -9.912016 -9.911714 -9.911596 -9.911385 -9.911316 -9.904145 -9.900039 -9.897753 -9.895183 -1.020484 -1.005756 -0.942453 -0.934808 -0.927671 -0.927013 -0.841642 -0.792306 -0.772262 -0.734990 -0.717393 -0.696022 -0.689434 -0.680936 -0.672919 -0.672365 -0.657448 -0.618359 -0.599127 -0.584653 -0.569543 -0.563782 -0.550770 -0.544372 -0.538362 -0.532328 -0.514640 -0.499602 -0.479213 -0.468106 -0.465171 -0.458268 -0.452871 -0.446268 -0.439465 -0.426243 -0.421073 -0.418612 -0.416547 -0.414205 -0.406177 -0.401159 -0.398613 -0.395909 -0.387422 -0.383559 -0.379910 -0.378312 -0.375933 -0.368293 -0.361359 -0.355545 -0.353260 -0.350736 -0.346535 -0.337979 -0.333360 -0.326604 -0.324168 -0.321185 -0.318519 -0.314305 -0.311651 -0.306477 -0.304587 -0.300619 -0.296345 -0.293160 -0.273675 -0.268513 -0.254545 -0.252350 -0.234229 -0.231420 -0.222421 -0.212648 -0.209510 -0.198373 -0.177642 -0.171118 -0.059428 -0.042846 -0.041801 -0.024249 -0.018918 0.041021 0.042901 0.049836 0.058889 0.060216 0.073416 0.077003 0.080034 0.085498 0.091238 0.096213 0.098866 0.108863 0.109953 0.115687 0.119366 0.121366 0.123532 0.128488 0.133585 0.135569 0.137505 0.143942 0.146455 0.148021 0.148647 0.154591 0.155308 0.158694 0.160782 0.163436 0.164212 0.170157 0.172601 0.178579 0.181877 0.184408 0.186447 0.189391 0.189832 0.192019 0.200188 0.203741 0.206897 0.209922 0.211499 0.215051 0.224796 0.228880 0.229921 0.236861 0.245452 0.250993 0.261898 0.262896 0.273107 0.276851 0.279538 0.279595 0.282873 0.288974 0.293510 0.303230 0.305457 0.310355 0.314130 0.318961 0.320706 0.322073 0.324895 0.331776 0.336555 0.339257 0.341554 0.347582 0.350739 0.355000 0.356992 0.359574 0.362886 0.369796 0.372803 0.375889 0.381277 0.383074 0.388492 0.395556 0.398068 0.401269 0.406284 0.409933 0.415972 0.420490 0.423266 0.424239 0.430717 0.434212 0.443111 0.450411 0.456727 0.462119 0.467704 0.469306 0.470791 0.478156 0.484409 0.491998 0.501094 0.502577 0.506463 0.508221 0.521976 0.528264 0.538945 0.556774 0.560621 0.577288 0.589148 0.601869 0.606510 0.616669 0.627056 0.631105 0.636615 0.650921 0.656353 0.660759 0.669174 0.677594 0.706166 0.712030 0.718826 0.722936 0.735445 0.750731 0.768226 0.788733 0.792725 0.805028 0.813044 0.816695 0.842691 0.854492 0.861555 0.876586 0.887482 0.895936 0.909641 0.910539 0.918910 0.932430 0.933418 0.943020 0.945302 0.950939 0.957449 0.963501 0.971865 0.977390 0.979785 0.988214 1.004044 1.006415 1.015861 1.023072 1.033135 1.035367 1.043377 1.055172 1.072033 1.075298 1.087277 1.092755 1.104691 1.112407 1.118094 1.125614 1.130466 1.140234 1.146558 1.163898 1.165625 1.171679 1.179983 1.191573 1.202694 1.213624 1.227756 1.242615 1.254826 1.267455 1.277539 1.290194 1.320464 1.327829 1.335696 1.388550 1.417477 1.430770 1.503644 1.510417 1.520324 1.603934 1.712331 1.730501 1.753488 1.795361 1.860774 1.901949 22.277290 22.337547 22.450600 22.460451 22.491195 22.530957 22.537494 22.539495 22.555117 22.563742 22.580530 22.593238 22.606922 22.613306 22.632707 22.645264 22.647267 22.662435 22.670287 22.685469 22.690168 22.779766 22.794864 31.534831 41.523081 41.532349 41.532734 41.550114 41.589491 41.612185 29.115213 29.115375 29.115629 29.117745 29.116681 29.118256 22.049474 15.960130 15.956451 15.957984 15.953745 15.958318 15.953562 15.958681 15.958188 15.957860 15.957632 15.953308 15.953717 15.957488 15.957417 15.955955 15.953728 15.955820 15.955404 15.955378 15.955087 15.956629 15.956362 15.953908 2.272873 2.487925 2.475814 2.792939 2.540919 2.662563 1.839794 1.519037 1.548783 1.585438 1.599491 1.502132 1.608550 1.611083 1.690468 1.662470 1.791432 1.713876 1.750766 1.538759 1.678451 1.571342 1.597450 1.545476 1.643790 1.611312 1.679105 1.340287 1.163988 1.642811 1.313620 1.423034 1.174355 1.336141 1.306636 1.375040 1.506675 1.363148 1.318576 1.184695 1.598975 1.477760 1.373584 1.352761 1.433897 1.309476 1.438406 1.228809 1.387208 1.599510 1.523917 1.611998 1.504545 1.402670 1.287383 1.446539 1.460380 1.241345 1.309184 1.600014 1.738174 1.453185 1.381814 1.734316 1.759490 1.716312 1.749739 2.076212 2.080317 1.496950 2.298780 2.045126 1.545665 1.145656 2.123635 2.160541 1.442952 2.220291 1.920111 1.709868 1.935421 1.393507 1.782641 1.602155 1.638925 1.898474 2.369747 1.972183 1.861825 2.004487 1.750399 1.571155 1.409397 1.328676 1.535839 1.402687 1.620982 1.334232 1.554751 1.764907 1.497003 1.373337 1.386332 1.435145 1.248645 1.603482 1.305361 1.443802 1.326225 1.300587 1.414387 1.424253 1.342978 1.537712 1.494053 1.495615 1.320892 1.435163 1.473537 1.518432 1.646095 1.666579 1.544734 1.458447 1.795425 1.452966 1.799703 1.517666 1.731180 1.472039 1.619196 1.524700 1.534533 1.419625 1.555718 1.387334 1.465515 1.409924 1.461376 1.354926 1.641196 1.542414 1.599085 1.501588 1.555189 1.559379 1.678967 1.771134 1.632411 1.702968 1.506509 1.753296 2.090105 1.748042 1.914588 1.901884 1.623925 1.560609 1.913713 1.647301 1.862300 1.861651 1.825397 1.787371 1.926286 1.680659 1.708705 1.887939 1.737057 1.880125 1.802492 1.949478 1.726562 1.784389 2.166390 2.146534 2.007400 2.174613 1.974354 2.387844 1.987544 2.191954 2.123324 1.980440 1.989725 1.874004 2.156143 2.214458 1.980058 2.107863 2.009390 1.899463 2.120936 1.871485 1.908997 2.169244 2.366677 2.028030 1.988617 1.745676 1.853109 2.089320 2.209983 2.148731 2.526615 2.612752 2.563408 2.318915 2.401638 2.035887 2.425457 1.970396 2.001545 2.154422 2.746124 2.454384 2.650593 2.506965 2.471058 2.606084 2.461027 2.354474 2.479560 2.573707 2.498596 2.750637 2.638375 2.616979 2.713233 2.770040 2.815091 2.790356 2.898367 2.883452 2.892548 2.840810 2.939932 2.865996 2.868344 2.843386 2.926475 2.838290 2.964544 2.900428 2.891598 2.921830 2.954761 2.975319 2.826328 2.933761 2.852627 2.840136 2.736667 2.818973 2.969027 2.826655 2.887322 2.885767 2.882548 2.735703 2.860161 2.801500 2.651428 2.665703 2.683746 2.745855 2.815106 2.843567 2.734373 2.789722 2.739844 2.803808 2.825689 2.824791 2.732262 3.242653 2.842432 2.956326 3.013131 2.916583 3.073318 2.884954 3.070351 2.914109 3.049291 3.016564 3.258260 3.740218 5.125398 5.129260 5.289568 5.081552 5.526875 5.569714 57.407763 57.407731 57.403859 57.402637 57.406829 57.406926 57.406864 57.409222 57.405792 57.410964 57.390107 57.399432 57.381459 57.401976 57.384984 57.394781 57.384671 57.390175 57.392198 57.397374 57.398541 57.382873 57.385172 80.072205 105.848026 105.846814 105.846487 105.842745 105.840677 105.835609 1.390199335968D+03 PT23059.600S Sun May 7 16:31:16 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13233 0.85924 0.94760 0.92697 1.17385 1.16778 1.10595 0.34873 0.31856 0.25130 1.13233 0.85922 0.94849 0.93103 1.09079 1.23327 1.12062 0.26719 0.37947 0.25767 1.13229 0.85948 0.94193 0.87959 1.34995 1.14795 0.95265 0.47858 0.36516 0.11590 1.13230 0.85941 0.94104 0.90723 1.08875 1.21518 1.14385 0.26043 0.33798 0.33212 1.13234 0.85926 0.95155 0.88564 1.01373 1.17996 1.25555 0.13308 0.34654 0.44911 1.13249 0.85917 0.97553 0.84572 1.27634 1.11040 1.00997 0.41194 0.21835 0.36537 1.15939 0.83084 0.83450 0.75285 1.16417 0.95758 0.90063 0.32205 0.10025 0.02290 1.17454 0.81352 0.75536 0.59140 0.75164 0.85508 0.86300 0.03093 0.07402 0.02094 1.17425 0.81417 0.73433 0.59898 0.92066 0.87821 0.87041 0.14236 0.07890 0.12595 1.17428 0.81416 0.73521 0.59270 0.92182 0.89471 0.84570 0.14894 0.12126 0.11426 1.17428 0.81411 0.73535 0.61219 0.87983 0.86544 0.91712 0.15385 0.09791 0.12641 1.17433 0.81410 0.74428 0.60916 0.93810 0.88649 0.79549 0.15300 0.14175 0.09320 1.17433 0.81413 0.74436 0.60305 0.94074 0.85975 0.82090 0.15163 0.12359 0.10691 1.17418 0.81400 0.72842 0.66162 0.93938 0.89561 0.88311 0.21124 0.13331 0.11258 1.17433 0.81380 0.75536 0.37853 0.92411 0.90190 0.79417 -0.19784 -0.20102 0.20870 1.17432 0.81413 0.74506 0.60037 0.76387 0.92009 0.94139 0.05797 0.15695 0.13723 1.17424 0.81388 0.77501 0.23906 0.84283 0.92892 0.85643 0.08627 0.08241 0.00716 1.17424 0.81388 0.77534 0.24136 0.96476 0.83199 0.83155 0.04063 0.12512 0.01627 1.17454 0.81382 0.80640 0.21427 0.82282 0.91505 0.73963 0.03163 0.04876 0.17048 1.17433 0.81396 0.75211 0.54143 0.95877 0.92048 0.76031 0.21659 0.01800 0.23379 1.17433 0.81399 0.75204 0.53995 0.92526 0.95519 0.75954 0.07404 0.16793 0.22862 1.17432 0.81413 0.74735 0.58581 0.91818 0.89179 0.81911 0.08849 0.11805 0.09408 1.17428 0.81410 0.74689 0.52957 0.92668 0.86111 0.87294 0.16295 0.18598 0.09965 1.17428 0.81402 0.74862 0.53462 0.91659 0.86971 0.87289 0.17318 0.16575 0.08212 1.17430 0.81414 0.74751 0.60271 0.82235 0.81797 0.99225 0.03331 0.08256 0.19539 1.17437 0.81409 0.75499 0.51381 0.92686 0.94288 0.75695 -0.02505 0.12907 0.24178 1.17437 0.81410 0.75501 0.51434 0.94744 0.92203 0.75705 0.15800 -0.05465 0.24271 1.17436 0.81416 0.75296 0.51082 0.88659 0.85674 0.88295 0.00005 0.18664 0.16101 1.17436 0.81415 0.75246 0.51074 0.90471 0.84260 0.87987 0.10757 0.10041 0.14246 1.17439 0.81412 0.75642 0.52281 0.92903 0.93908 0.75532 0.02369 0.09235 0.23710 0.51823 0.29190 0.52062 0.26331 0.51843 0.27224 0.51862 0.28290 0.51713 0.25472 0.51897 0.29881 0.52044 0.26623 0.51798 0.27931 0.51778 0.27588 0.52014 0.26404 0.50824 0.23911 0.50836 0.23804 0.52242 0.27844 0.52413 0.27356 0.51737 0.21992 0.51719 0.21438 0.51988 0.28713 0.52004 0.29424 0.51629 0.22894 0.51524 0.21547 0.51324 0.24527 0.51555 0.26744 0.52008 0.24514 0.52034 0.24692 0.51975 0.24927 0.52005 0.25102 0.52034 0.24460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O N 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 H H H H H H H H H -0.232298 -0.220082 -0.223472 -0.218293 -0.206749 -0.205280 -0.045158 0.069577 -0.338228 -0.363046 -0.376496 -0.349903 -0.339380 -0.553441 0.447964 -0.311378 0.193790 0.184852 0.262614 -0.389773 -0.390893 -0.251301 -0.374151 -0.351780 -0.282498 -0.229763 -0.230401 -0.226284 -0.229325 -0.244314 0.189871 0.216072 0.209332 0.198476 0.228148 0.182217 0.213322 0.202713 0.206344 0.215822 0.252653 0.253594 0.199143 0.202305 0.262705 0.268437 0.192992 0.185717 0.254767 0.269288 0.241490 0.217004 0.234783 0.232741 0.230976 0.228931 0.235052 0.00000 -18.75368 -13.99737 -10.03511 -10.02891 -9.95804 -9.95770 -9.95684 -9.95574 -9.95355 -9.93559 -9.93248 -9.93100 -9.92430 -9.92322 -9.92267 -9.91849 -9.91202 -9.91171 -9.91160 -9.91139 -9.91132 -9.90415 -9.90004 -9.89775 -9.89518 -1.02048 -1.00576 -0.94245 -0.93481 -0.92767 -0.92701 -0.84164 -0.79231 -0.77226 -0.73499 -0.71739 -0.69602 -0.68943 -0.68094 -0.67292 -0.67236 -0.65745 -0.61836 -0.59913 -0.58465 -0.56954 -0.56378 -0.55077 -0.54437 -0.53836 -0.53233 -0.51464 -0.49960 -0.47921 -0.46811 -0.46517 -0.45827 -0.45287 -0.44627 -0.43946 -0.42624 -0.42107 -0.41861 -0.41655 -0.41420 -0.40618 -0.40116 -0.39861 -0.39591 -0.38742 -0.38356 -0.37991 -0.37831 -0.37593 -0.36829 -0.36136 -0.35554 -0.35326 -0.35074 -0.34653 -0.33798 -0.33336 -0.32660 -0.32417 -0.32118 -0.31852 -0.31431 -0.31165 -0.30648 -0.30459 -0.30062 -0.29635 -0.29316 -0.27368 -0.26851 -0.25455 -0.25235 -0.23423 -0.23142 -0.22242 -0.21265 -0.20951 -0.19837 -0.17764 -0.17112 -0.05943 -0.04285 -0.04180 -0.02425 -0.01892 0.04102 0.04290 0.04984 0.05889 0.06022 0.07342 0.07700 0.08003 0.08550 0.09124 0.09621 0.09887 0.10886 0.10995 0.11569 0.11937 0.12137 0.12353 0.12849 0.13359 0.13557 0.13750 0.14394 0.14646 0.14802 0.14865 0.15459 0.15531 0.15869 0.16078 0.16344 0.16421 0.17016 0.17260 0.17858 0.18188 0.18441 0.18645 0.18939 0.18983 0.19202 0.20019 0.20374 0.20690 0.20992 0.21150 0.21505 0.22480 0.22888 0.22992 0.23686 0.24545 0.25099 0.26190 0.26290 0.27311 0.27685 0.27954 0.27960 0.28287 0.28897 0.29351 0.30323 0.30546 0.31035 0.31413 0.31896 0.32071 0.32207 0.32490 0.33178 0.33656 0.33926 0.34155 0.34758 0.35074 0.35500 0.35699 0.35957 0.36289 0.36980 0.37280 0.37589 0.38128 0.38307 0.38849 0.39556 0.39807 0.40127 0.40628 0.40993 0.41597 0.42049 0.42327 0.42424 0.43072 0.43421 0.44311 0.45041 0.45673 0.46212 0.46770 0.46931 0.47079 0.47816 0.48441 0.49200 0.50109 0.50258 0.50646 0.50822 0.52198 0.52826 0.53894 0.55677 0.56062 0.57729 0.58915 0.60187 0.60651 0.61667 0.62706 0.63111 0.63662 0.65092 0.65635 0.66076 0.66917 0.67759 0.70617 0.71203 0.71883 0.72294 0.73545 0.75073 0.76823 0.78873 0.79272 0.80503 0.81304 0.81669 0.84269 0.85449 0.86155 0.87659 0.88748 0.89594 0.90964 0.91054 0.91891 0.93243 0.93342 0.94302 0.94530 0.95094 0.95745 0.96350 0.97186 0.97739 0.97979 0.98821 1.00404 1.00641 1.01586 1.02307 1.03314 1.03537 1.04338 1.05517 1.07203 1.07530 1.08728 1.09275 1.10469 1.11241 1.11809 1.12561 1.13047 1.14023 1.14656 1.16390 1.16562 1.17168 1.17998 1.19157 1.20269 1.21362 1.22776 1.24262 1.25483 1.26746 1.27754 1.29019 1.32046 1.32783 1.33570 1.38855 1.41748 1.43077 1.50364 1.51042 1.52032 1.60393 1.71233 1.73050 1.75349 1.79536 1.86077 1.90195 22.27729 22.33755 22.45060 22.46045 22.49120 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13242 0.85921 0.94996 0.93615 1.13075 1.20072 1.07226 0.35481 0.36904 0.27209 1.13240 0.85922 0.94570 0.94651 1.06414 1.19972 1.14466 0.27755 0.39497 0.32718 1.13243 0.85934 0.94969 0.90312 1.27460 1.10723 1.01866 0.42776 0.36172 0.21320 1.13240 0.85935 0.94489 0.92544 1.11977 1.17079 1.11617 0.30825 0.32242 0.35900 1.13243 0.85922 0.95320 0.90683 0.99928 1.16716 1.24354 0.16409 0.37150 0.45650 1.13254 0.85912 0.97747 0.85936 1.27743 1.08515 1.01094 0.42404 0.23019 0.36782 1.15941 0.83088 0.83046 0.76217 1.07375 0.99380 0.93729 0.25305 0.16517 0.09424 1.17469 0.81352 0.75955 0.61204 0.73024 0.86481 0.81635 0.03914 0.08489 0.02473 1.17431 0.81421 0.73233 0.61650 0.90004 0.88242 0.85893 0.12567 0.10323 0.13609 1.17433 0.81419 0.73408 0.60194 0.89177 0.89058 0.85241 0.12943 0.12720 0.11425 1.17433 0.81416 0.73317 0.61968 0.85459 0.87677 0.90267 0.13192 0.11693 0.11940 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0.93332 0.84541 0.84960 0.13500 0.16791 0.09393 1.17440 0.81413 0.74878 0.62584 0.80061 0.80817 0.98390 0.03530 0.08118 0.19684 1.17441 0.81413 0.75496 0.52541 0.91759 0.92878 0.75827 -0.02671 0.13153 0.24222 1.17441 0.81413 0.75471 0.53020 0.94094 0.90591 0.75781 0.15319 -0.03942 0.23690 1.17441 0.81419 0.75298 0.52619 0.89241 0.84751 0.86417 -0.03114 0.19228 0.18696 1.17440 0.81416 0.75174 0.53048 0.92061 0.83239 0.85309 0.10161 0.13060 0.14267 1.17443 0.81416 0.75622 0.53743 0.91984 0.92443 0.75564 0.02500 0.09401 0.23630 0.51026 0.30180 0.51374 0.24732 0.51365 0.27924 0.50927 0.29824 0.51343 0.25868 0.50838 0.31579 0.51616 0.28043 0.51139 0.25470 0.51196 0.28213 0.51596 0.26983 0.50491 0.24635 0.50492 0.25197 0.51369 0.29317 0.51559 0.27893 0.51382 0.22421 0.51319 0.22446 0.51077 0.29219 0.51207 0.29686 0.51151 0.23918 0.49816 0.17831 0.50686 0.23737 0.51004 0.26659 0.51562 0.25509 0.51569 0.25573 0.51570 0.26012 0.51600 0.25839 0.51563 0.25372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O N 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 H H H H H H H H H -0.277409 -0.292048 -0.247745 -0.258471 -0.253749 -0.224067 -0.100218 0.080039 -0.343745 -0.330183 -0.343632 -0.349255 -0.330296 -0.498492 0.445338 -0.295849 0.205564 0.195755 0.272839 -0.388076 -0.378186 -0.243803 -0.359278 -0.338123 -0.269148 -0.220590 -0.228779 -0.219957 -0.251756 -0.237465 0.187932 0.238937 0.207104 0.192494 0.227889 0.175828 0.203407 0.233916 0.205914 0.214204 0.248738 0.243112 0.193138 0.205480 0.261970 0.262341 0.197048 0.191063 0.249309 0.323530 0.255765 0.223370 0.229290 0.228579 0.224180 0.225606 0.230643 0.00000 1.39423965e+00 3.68959398e-02 -9.40069688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5438 0.0938 -2.3894 4.2751 -149.1844 -183.7649 -166.5512 15.6588 -1.1342 6.2275 17.3158 -17.2647 -0.0510 15.6588 -1.1342 6.2275 -27.6065 28.9793 18.8069 -28.2165 -4.5280 -13.0105 22.3637 36.9857 -15.6249 -32.1822 -7583.7478 -5080.8909 -2640.6682 -35.2397 -382.7551 162.8325 249.9633 -427.9252 46.4962 -2156.5534 -1782.4251 -1168.1116 29.4783 -217.8492 -113.6401 0 -1396.9004245 3.937E-9 8.427E-6 12.8738445,-12.8359077,-0.0379368,11.6419659,-0.8432221,4.6300105 C01 [X(C23H27N1O6)] 1.3942396 0.0368959 -0.9400697 @ -0.000000097 -0.000010699 -0.000011435 -0.000005977 -0.000006781 0.000001097 -0.000010965 0.000024784 -0.000007781 -0.000025597 -0.000009796 -0.000018735 0.000001125 0.000014042 -0.000004319 0.000004143 0.000000814 0.000000608 0.000008131 -0.000016803 -0.000010969 -0.000003746 0.000021213 0.000011597 0.000000317 0.000025269 0.000006694 0.000000604 0.000008507 -0.000010497 -0.000022194 -0.000002873 0.000013339 -0.000005649 -0.000026521 0.000025197 -0.000011074 -0.000010009 0.000003335 -0.000003154 -0.000005027 0.000016945 -0.000000175 0.000003219 -0.000007007 0.000025835 -0.000009349 -0.000009655 0.000008685 0.000014884 0.000006855 0.000002237 0.000005128 0.000000079 0.000010394 -0.000003669 -0.000007331 -0.000002966 -0.000001499 0.000006398 0.000007247 0.000009200 0.000000964 0.000005824 -0.000002628 0.000012315 -0.000001269 0.000001357 -0.000006099 0.000000329 -0.000007899 -0.000000542 0.000005077 -0.000021600 0.000009202 -0.000002067 0.000005347 0.000005689 -0.000004658 0.000003353 0.000004346 0.000011615 0.000008485 0.000000451 -0.000001576 0.000005764 -0.000004575 -0.000006952 0.000007389 0.000005374 -0.000004345 -0.000011955 -0.000001876 0.000004488 -0.000005811 0.000000249 -0.000001443 -0.000004431 -0.000000354 -0.000004450 -0.000005053 0.000001234 0.000006418 -0.000008347 -0.000002979 0.000002670 -0.000007628 -0.000002840 -0.000005186 -0.000002008 0.000002193 0.000003966 -0.000002083 -0.000002739 0.000002309 -0.000000429 -0.000000470 -0.000001129 -0.000002286 0.000000885 0.000003707 0.000006653 -0.000004669 -0.000001044 -0.000002698 -0.000001111 -0.000001755 -0.000003223 -0.000002787 -0.000001840 -0.000009426 0.000001169 -0.000004612 0.000002936 0.000004086 -0.000003389 0.000008341 0.000001336 -0.000003399 -0.000007021 -0.000004352 0.000008010 -0.000005851 -0.000005597 0.000005511 0.000007869 -0.000001363 0.000010960 0.000004154 -0.000003364 -0.000002053 0.000003606 -0.000009173 0.000009820 -0.000001812 -0.000012122 -0.000007173 0.000003114 0.000005361 -0.000003165 0.000008482 0.000005576 0.000005693 0.000004083 -0.000002854 0.000005061 0.000000623 -0.000001183 -0.000007078 0.000006600 0.000006207 386.2491999999997 AuxInfo=1/0/N:30,26,27,28,29,20,21,23,24,9,10,11,12,13,16,22,25,14,15,17,18,19,8,7,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3,25.1/rA:57OOOOOO1NCCCCCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s7;s7;s7;s3s9;s3s10;s8;s8;s4s11;s1;s2s17;s5s6s14;s15;s15;s4;s17;s18;s5s22;s20;s21;s23;s24s28;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s22;s23;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000039822 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.2491999999997 0 1 AuxInfo=1/0/N:30,26,27,28,29,20,21,23,24,9,10,11,12,13,16,22,25,14,15,17,18,19,8,7,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3,25.1/rA:57OOOOOO1NCCCCCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s7;s7;s7;s3s9;s3s10;s8;s8;s4s11;s1;s2s17;s5s6s14;s15;s15;s4;s17;s18;s5s22;s20;s21;s23;s24s28;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s22;s23;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6874.inp" -scrdir="/scratch/" chk=000039822-Freq.chk nprocshared=8 mem=31GB #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 000039822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 16 16 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000075 0.079174 0.022939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.989224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3087.1977902455 354 828 354 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C23H27NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2491999999997 AuxInfo=1/0/N:30,26,27,28,29,20,21,23,24,9,10,11,12,13,16,22,25,14,15,17,18,19,8,7,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.3,20.3,21.3,22.3,25.1/rA:57OOOOOO1NCCCCCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s7;s7;s7;s3s9;s3s10;s8;s8;s4s11;s1;s2s17;s5s6s14;s15;s15;s4;s17;s18;s5s22;s20;s21;s23;s24s28;s26s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s20;s21;s22;s22;s23;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1852049 0.1237294 0.1000514 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= 27495 NPrTT= 140367 LenC2= 23441 LenP2D= 70376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 6.67D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 344 344 344 346 346 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1396.44326169158 -1396.40279725557 0.040464436013 -1396.72399627210 -0.321199016530 -1396.62746630479 0.096529967303 -1396.87753319388 -0.250066889083 -1396.89794888841 -0.020415694538 -1396.89996928137 -0.002020392953 -1396.90062412958 -0.000654848214 -1396.90064458884 -0.000020459254 -1396.90045560999 0.000188978849 -1396.90045457835 0.000001031636 -1396.90045652991 -0.000001951560 -1396.90045670532 -0.000000175412 -1396.90045683413 -0.000000128812 -1396.90045685062 -0.000000016486 -1396.90045685116 -0.000000000536 -1396.90045685126 -0.000000000106 -1396.90045685121 0.000000000055 -1396.90045685 18 1.390199443211e+03 -9.436234561163e+03 3.561936870855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1996919446. IVT= 400156 IEndB= 400156 NGot= 4160749568 MDV= 2186199383 LenX= 2186199383 LenY= 2186073626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1996536027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62835 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 4.72D+02 6.67D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.55D+02 2.28D+00. 171 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 6.53D-01 5.64D-02. 171 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.32D-04 7.65D-04. 112 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 4.87D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 7.38D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 2.05D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 808 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.223 14.174 264.947 -12.190 -29.869 225.683 541.993 -13.384 467.961 -13.433 -100.497 395.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8273.600S Sun May 7 16:48:48 2017 -18.80459 -18.80061 -18.79984 -18.76839 -18.75906 -18.75369 -13.99737 -10.03509 -10.02889 -9.95803 -9.95771 -9.95684 -9.95574 -9.95355 -9.93560 -9.93249 -9.93100 -9.92430 -9.92322 -9.92267 -9.91850 -9.91202 -9.91172 -9.91159 -9.91139 -9.91131 -9.90415 -9.90004 -9.89774 -9.89517 -1.02047 -1.00575 -0.94246 -0.93480 -0.92768 -0.92701 -0.84164 -0.79230 -0.77226 -0.73499 -0.71739 -0.69602 -0.68944 -0.68094 -0.67292 -0.67237 -0.65745 -0.61836 -0.59912 -0.58466 -0.56954 -0.56378 -0.55077 -0.54438 -0.53836 -0.53233 -0.51463 -0.49960 -0.47921 -0.46810 -0.46518 -0.45826 -0.45289 -0.44626 -0.43946 -0.42625 -0.42107 -0.41861 -0.41655 -0.41421 -0.40617 -0.40116 -0.39861 -0.39591 -0.38742 -0.38356 -0.37991 -0.37831 -0.37593 -0.36829 -0.36136 -0.35554 -0.35326 -0.35073 -0.34653 -0.33798 -0.33336 -0.32661 -0.32417 -0.32118 -0.31851 -0.31430 -0.31165 -0.30647 -0.30459 -0.30062 -0.29634 -0.29315 -0.27368 -0.26851 -0.25454 -0.25235 -0.23423 -0.23142 -0.22242 -0.21266 -0.20951 -0.19837 -0.17764 -0.17112 -0.05942 -0.04284 -0.04180 -0.02426 -0.01891 0.04101 0.04293 0.04984 0.05889 0.06022 0.07342 0.07700 0.08005 0.08551 0.09124 0.09622 0.09887 0.10887 0.10995 0.11569 0.11938 0.12138 0.12354 0.12849 0.13359 0.13557 0.13750 0.14395 0.14646 0.14802 0.14864 0.15460 0.15532 0.15870 0.16079 0.16344 0.16422 0.17017 0.17261 0.17858 0.18188 0.18442 0.18646 0.18939 0.18985 0.19202 0.20019 0.20373 0.20690 0.20993 0.21150 0.21506 0.22481 0.22888 0.22992 0.23685 0.24545 0.25100 0.26190 0.26290 0.27311 0.27687 0.27955 0.27960 0.28288 0.28898 0.29351 0.30321 0.30547 0.31038 0.31414 0.31897 0.32074 0.32209 0.32490 0.33177 0.33658 0.33928 0.34156 0.34756 0.35076 0.35501 0.35701 0.35956 0.36290 0.36981 0.37280 0.37589 0.38127 0.38308 0.38852 0.39557 0.39808 0.40126 0.40630 0.40993 0.41599 0.42051 0.42326 0.42425 0.43072 0.43422 0.44313 0.45041 0.45674 0.46215 0.46772 0.46932 0.47084 0.47818 0.48442 0.49201 0.50110 0.50257 0.50647 0.50822 0.52198 0.52830 0.53900 0.55681 0.56063 0.57738 0.58919 0.60184 0.60652 0.61666 0.62707 0.63110 0.63661 0.65092 0.65632 0.66075 0.66914 0.67757 0.70617 0.71203 0.71884 0.72295 0.73547 0.75075 0.76825 0.78869 0.79274 0.80503 0.81304 0.81671 0.84269 0.85448 0.86154 0.87659 0.88747 0.89593 0.90964 0.91054 0.91890 0.93240 0.93342 0.94301 0.94531 0.95092 0.95746 0.96346 0.97184 0.97738 0.97979 0.98821 1.00404 1.00639 1.01584 1.02307 1.03312 1.03538 1.04338 1.05517 1.07203 1.07528 1.08727 1.09275 1.10467 1.11243 1.11812 1.12563 1.13048 1.14023 1.14658 1.16390 1.16564 1.17168 1.17997 1.19158 1.20268 1.21366 1.22774 1.24262 1.25477 1.26739 1.27755 1.29020 1.32047 1.32784 1.33570 1.38855 1.41747 1.43077 1.50365 1.51042 1.52033 1.60395 1.71234 1.73050 1.75349 1.79535 1.86078 1.90199 22.27729 22.33755 22.45060 22.46045 22.49119 22.53096 22.53749 22.53950 22.55512 22.56373 22.58053 22.59324 22.60692 22.61331 22.63270 22.64526 22.64727 22.66243 22.67029 22.68547 22.69017 22.77976 22.79486 31.53483 41.52309 41.53234 41.53273 41.55013 41.58951 41.61222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O N 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 H H H H H H H H H -0.277473 -0.292263 -0.247742 -0.258435 -0.253762 -0.224073 -0.100181 0.080910 -0.343916 -0.330223 -0.343533 -0.349142 -0.330279 -0.498603 0.444799 -0.295913 0.205293 0.195756 0.272868 -0.387622 -0.378180 -0.243911 -0.359233 -0.338344 -0.269095 -0.220564 -0.228796 -0.219934 -0.251613 -0.237457 0.187972 0.238982 0.207110 0.192502 0.227856 0.175793 0.203367 0.233889 0.205914 0.214199 0.248705 0.243071 0.193166 0.205504 0.261790 0.262352 0.197052 0.191074 0.249362 0.323631 0.255746 0.223393 0.229284 0.228581 0.224188 0.225556 0.230625 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.277473 -0.292263 -0.247742 -0.258435 -0.253762 -0.224073 -0.100181 0.080910 0.083038 0.069389 0.060117 0.088113 0.089834 -0.006828 0.444799 0.102757 0.205293 0.195756 0.272868 -0.125833 -0.115827 0.144215 -0.109871 -0.014713 0.210044 0.008720 -0.000215 0.004253 -0.026057 -0.006832 0.00000 -1.24951137e+00 -4.68178935e-02 -1.12515084e+00 3.12222866e+02 1.41738634e+01 2.64947412e+02 -1.21904465e+01 -2.98690663e+01 2.25683170e+02 -4.5493 -0.0005 0.0002 0.0004 3.8622 4.4788 18.9682 26.6296 30.2896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8541 26.5512 29.0831 35.0494 41.0031 44.6387 52.2106 55.3821 69.1659 73.0689 105.0851 115.1974 135.7699 143.4097 156.8482 189.7519 202.2083 218.9796 228.2069 243.0864 251.3879 255.2767 277.2161 292.5551 300.4031 306.5767 308.7480 318.2751 390.2136 394.4752 400.0248 412.9106 424.9374 454.9994 470.0642 476.1847 516.9518 531.2937 546.1489 549.9654 555.1624 593.5534 597.4504 616.4983 621.4166 662.2660 704.1950 706.3049 706.9838 732.2837 750.2257 754.1581 771.3662 780.7682 786.3820 802.1681 806.6486 810.4122 836.2973 843.3813 856.5731 861.2916 899.2208 905.4168 917.9341 928.2041 934.4967 940.7450 958.2504 979.7505 980.8250 982.2804 990.3522 998.5878 1014.0377 1015.4158 1017.4384 1028.6245 1032.3404 1043.6003 1050.0882 1057.6737 1063.1220 1075.4876 1077.2906 1085.2478 1097.0763 1108.5740 1119.7431 1126.3559 1151.7906 1161.8350 1163.1183 1172.0047 1174.2618 1187.8062 1195.5805 1203.3977 1216.7678 1231.0296 1241.5939 1246.8560 1250.2216 1260.5906 1264.7032 1281.8679 1292.6182 1294.8345 1311.5350 1318.5019 1332.8807 1343.2167 1344.5190 1361.7891 1367.1828 1372.7828 1382.7965 1391.7605 1408.0046 1413.2933 1428.9889 1436.5290 1444.5463 1446.2677 1447.2694 1450.0405 1451.1504 1459.8425 1460.8304 1467.5403 1469.7776 1483.1726 1487.4294 1593.1156 1603.7699 1614.6598 1627.2258 1635.6093 2824.4463 2851.4915 2863.2812 2919.0254 2929.2906 2959.5813 2961.2589 2979.5463 2979.8971 3016.6158 3017.4146 3019.4825 3041.1163 3043.5232 3076.4132 3081.0217 3086.0743 3094.4727 3113.3104 3128.3444 3136.3156 3139.1863 3152.5714 3157.7568 3163.0684 3172.5389 3181.1351 4.1266 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