Gaussian 09 GINC-KIMIK2111 CBGUSER 000124596 EM64L-G09RevD.01 26-Aug-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 314.2295999999998 0 1 AuxInfo=1/0/N:24,20,25,23,19,16,22,21,7,8,10,11,9,5,15,14,18,17,6,13,12,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:46OO1ONCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s14;s3s14;s3s15;s15;s16;s17;s18;s20s21;s19;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17305.inp" -scrdir="/scratch/" chk=000124596.chk nprocshared=8 mem=21GB #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 000124596 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 6 12 12 17 18 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 16 17 18 19 20 38 39 21 22 24 40 23 41 23 42 25 43 44 25 45 46 1.4313 1.3535 1.2147 1.3896 1.3714 1.4811 1.4797 1.4791 1.5396 1.5353 1.5388 1.095 1.5393 1.0984 1.5379 1.0964 1.0963 1.537 1.0963 1.0965 1.096 1.0976 1.0973 1.0972 1.0973 1.0973 1.4766 1.3532 1.4759 1.5293 1.4697 1.3985 1.4033 1.5036 1.0971 1.0971 1.3425 1.3992 1.3991 1.0876 1.337 1.0861 1.4374 1.0858 1.3905 1.0868 1.0839 1.3907 1.0864 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 17 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 1 1 2 12 12 14 13 13 16 13 13 18 14 14 14 20 20 38 3 3 14 3 3 15 15 15 24 16 16 23 17 17 23 18 18 25 20 20 21 19 19 25 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 12 18 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 2 13 13 14 15 15 16 17 17 18 19 19 20 38 39 38 39 39 14 21 21 15 22 22 24 40 40 23 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 114.8982 119.7384 109.0095 108.5887 108.8112 107.377 108.6839 111.2581 107.4883 111.7695 110.1195 110.5112 109.3735 108.3104 109.3657 108.8296 110.44 109.2244 110.1031 110.2263 110.0013 109.9712 107.297 109.3598 110.464 109.9907 110.0343 109.8572 107.1102 111.6299 107.7371 108.5534 113.2758 109.5501 105.8381 111.9648 109.69 109.6892 109.9501 109.8659 105.477 111.8337 109.7105 109.7611 109.9618 109.9002 105.4785 128.6155 108.2212 123.1633 118.9505 122.218 118.8314 122.9931 120.6663 116.3406 118.5484 123.7595 117.6921 115.7634 108.9486 109.0343 107.3683 107.6186 107.8393 119.5978 118.0456 122.3567 122.6178 115.8988 121.4834 121.0521 120.7297 118.2182 122.644 117.8082 119.5478 122.4505 120.6636 116.886 119.9452 120.4451 119.6098 120.4449 121.106 118.4491 120.2579 119.7813 119.9608 119.5693 120.2262 120.2046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 18 18 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 2 2 12 12 15 15 12 12 14 14 13 13 13 17 17 17 13 13 16 16 13 13 19 19 13 13 18 18 14 14 38 38 39 39 3 3 14 14 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 45 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 24 24 24 24 6 6 6 12 12 17 17 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 5 9 27 2 13 14 21 15 22 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 1 9 27 1 9 27 1 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 14 15 14 15 16 17 16 17 18 19 18 19 20 38 39 20 38 39 3 21 3 21 3 22 3 22 24 40 24 40 23 41 23 41 23 41 23 42 23 42 25 43 25 43 25 45 25 45 21 44 21 44 20 44 20 44 24 46 24 46 22 46 22 46 -179.6371 -59.1835 61.2338 0.0107 -179.9649 0.0388 -179.9807 -0.055 179.9197 -56.7469 178.2837 64.1038 61.6572 -63.3122 -177.4921 60.4284 -61.921 -177.3301 -57.836 179.8146 64.4056 -58.7627 178.9474 63.4842 59.7666 -62.5232 -177.9865 -178.9053 60.6364 -60.0912 65.1039 -55.3544 -176.082 -56.3081 -176.7665 62.5059 -57.1941 -178.0829 63.7348 59.5839 -61.305 -179.4872 -179.474 59.6371 -58.5451 58.1773 -63.0673 178.9038 -57.7417 -178.9863 62.9848 -179.7161 59.0393 -58.9896 -124.8769 -3.0511 114.8554 -3.7262 118.0996 -123.9939 116.0156 -122.1587 -4.2521 -2.1942 120.0067 -124.3348 118.7567 -119.0424 -3.3839 -123.2784 -1.0775 114.5809 -1.2329 120.9131 -123.4002 120.2717 -117.5823 -1.8956 -122.0407 0.1053 115.792 -90.0589 89.9757 89.9638 -90.0015 0.0051 -179.9902 179.9716 -0.0237 179.9745 0.0298 0.0091 -179.9356 179.9385 58.864 -58.5928 -0.066 -121.1405 121.4027 0.0005 -179.9791 -179.9951 0.0253 0.031 -179.9423 179.9791 0.0058 179.9354 -0.0537 -0.0098 -179.9989 0.0769 -179.9376 121.9973 -58.0172 -122.1467 57.8388 -179.9664 0.0131 0.0136 179.993 -179.9698 0.0192 0.0052 179.9942 0.0028 -179.9945 179.9922 -0.0051 -0.0413 179.9905 179.9735 0.0053 -0.0068 179.9622 -179.987 -0.018 -0.0123 179.9971 179.9986 0.008 0.0084 179.9989 -179.9943 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 16008 LenP2D= 50224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00177 0.00519 0.00646 0.00713 0.01035 0.01341 0.01410 0.01596 0.01697 0.01742 0.01902 0.02051 0.02071 0.02083 0.02109 0.02149 0.02153 0.02166 0.02175 0.02189 0.02210 0.02230 0.02248 0.02340 0.02501 0.02559 0.03232 0.03557 0.03719 0.03815 0.03991 0.04449 0.04547 0.04780 0.04876 0.05012 0.05166 0.05379 0.05610 0.05728 0.06261 0.06597 0.06741 0.07582 0.07676 0.07724 0.08053 0.08369 0.08732 0.08827 0.09266 0.09436 0.09501 0.10023 0.10860 0.11510 0.11946 0.13105 0.14157 0.15337 0.15961 0.15995 0.15998 0.16008 0.16014 0.16120 0.17997 0.19014 0.20318 0.21935 0.22026 0.22581 0.23147 0.23501 0.24109 0.24501 0.24783 0.25055 0.25087 0.25656 0.26686 0.27082 0.27479 0.27977 0.28231 0.29420 0.29820 0.31162 0.32251 0.32820 0.33031 0.33069 0.33456 0.33640 0.33881 0.33929 0.33944 0.33978 0.34021 0.34028 0.34080 0.34088 0.34150 0.34247 0.34326 0.34462 0.34563 0.35124 0.35200 0.35243 0.35287 0.35303 0.35431 0.35589 0.37136 0.39366 0.40485 0.41340 0.44122 0.45188 0.45936 0.46304 0.46980 0.47609 0.49272 0.49939 0.54443 0.57221 0.58955 0.70619 0.88935 RFO step: Lambda=-1.93399247D-08. 1 2 0.00109185 0.00000052 0.00000030 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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1.92689 1.87717 1.95209 1.86643 1.89516 1.93881 1.93380 1.88642 1.90358 1.92457 1.94065 1.93843 1.87026 1.88799 1.91958 1.90350 1.94120 1.93895 1.87255 1.94081 1.89317 1.90628 1.91340 1.92989 1.87886 1.94116 1.88290 1.88228 1.93943 1.93979 1.87550 1.94224 1.88101 1.87877 1.94321 1.94037 1.87515 2.09029 1.99421 2.19861 2.14926 2.05708 2.07666 2.17923 2.09262 2.01133 2.07054 2.19075 2.02153 2.05059 1.88308 1.90883 1.90258 1.91626 1.78323 2.11062 2.00764 2.16484 2.12394 2.00441 2.15484 2.12149 2.06958 2.09191 2.12891 2.03723 2.11686 2.11226 2.06204 2.10879 2.07994 2.07135 2.13189 2.09512 2.11294 2.07513 2.10676 2.08070 2.09570 2.08181 2.09419 2.10718 2.85237 -1.35142 0.76859 0.02269 -3.10699 0.00397 -3.12446 0.02794 -3.11392 -1.01447 -3.11984 1.12016 1.07873 -1.02663 -3.06982 1.03594 -1.09518 -3.11609 -1.05849 3.09358 1.07267 -1.04934 3.09861 1.08088 1.04475 -1.09048 -3.10822 -3.07910 1.08863 -1.04212 1.13476 -0.98070 -3.11145 -0.99421 -3.10967 1.04276 -1.06215 3.10899 1.05976 1.02771 -1.08433 -3.13356 -3.13755 1.03359 -1.01564 1.00462 -1.11863 3.11549 -1.04223 3.11770 1.06864 3.12403 1.00078 -1.04829 -2.12515 -0.03175 2.03712 -0.05642 2.03698 -2.17733 2.07738 -2.11241 -0.04354 0.01508 2.11308 -2.08238 2.10391 -2.08128 0.00645 -2.09825 -0.00025 2.08748 0.00997 2.10885 -2.08414 2.11984 -2.06447 0.02572 -2.07873 0.02015 2.11034 -0.29902 2.86361 2.85535 -0.26521 0.05782 -3.08346 -3.10504 0.03687 3.11523 -0.05681 -0.00623 3.10492 -3.05398 1.07143 -0.85516 0.08730 -2.07047 2.28612 -0.03672 3.09048 3.10516 -0.05083 -0.02675 3.11512 -3.14082 0.00106 -3.11015 0.05330 0.00175 -3.11798 -0.07504 3.08681 2.07285 -1.04848 -2.27021 0.89165 3.12190 -0.00470 -0.00606 -3.13266 3.13971 -0.00145 -0.00215 3.13987 -0.00347 -3.13857 3.11599 -0.01912 0.01801 -3.12490 3.13843 -0.00448 0.02485 -3.11546 -3.13214 0.01074 0.00042 3.14021 3.14156 -0.00183 0.00232 -3.13746 3.13737 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.005277 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.322910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 6 12 12 17 18 9 10 11 6 7 8 26 9 27 10 28 29 11 30 31 32 33 34 35 36 37 13 14 15 16 17 18 19 20 38 39 21 22 24 40 23 41 23 42 25 43 44 25 45 46 1.5007 1.4108 1.2636 1.4085 1.4089 1.4895 1.4953 1.4959 1.542 1.5561 1.5537 1.1043 1.5693 1.1049 1.5759 1.106 1.1068 1.5728 1.1039 1.1062 1.1049 1.1028 1.105 1.1047 1.1048 1.1052 1.4883 1.4101 1.4904 1.5296 1.4541 1.4247 1.4265 1.5075 1.1106 1.1084 1.3867 1.4058 1.4103 1.0899 1.3696 1.0964 1.4474 1.094 1.4096 1.0938 1.0951 1.4139 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 6 6 32 4 4 4 7 7 34 4 4 4 8 8 36 1 1 2 12 12 14 13 13 16 13 13 18 14 14 14 20 20 38 3 3 14 3 3 15 15 15 24 16 16 23 17 17 23 18 18 25 20 20 21 19 19 25 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 12 18 10 11 11 7 8 26 8 26 26 5 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 2 13 13 14 15 15 16 17 17 18 19 19 20 38 39 38 39 39 14 21 21 15 22 22 24 40 40 23 41 41 23 42 42 25 43 43 21 44 44 25 45 45 24 46 46 114.8445 119.8106 109.4729 109.5106 109.3926 106.8496 110.777 109.4701 108.9678 110.3123 110.4017 107.5483 111.8449 106.9359 108.5861 111.0894 110.8029 108.0853 109.0682 110.2691 111.1918 111.0636 107.1561 108.1741 109.9828 109.0643 111.2242 111.0919 107.2877 111.201 108.4746 109.219 109.6368 110.5717 107.6451 111.221 107.8833 107.849 111.1207 111.1413 107.4565 111.2837 107.7781 107.6448 111.3364 111.174 107.4357 119.7692 114.2572 125.9696 123.1418 117.8632 118.9842 124.8604 119.8993 115.2404 118.6313 125.5214 115.8262 117.4877 107.8923 109.3704 109.0028 109.7947 102.179 120.9283 115.0314 124.0358 121.6947 114.8431 123.4622 121.5519 118.5795 119.8569 121.9777 116.7249 121.2867 121.024 118.1476 120.8227 119.172 118.6802 122.1478 120.0412 121.0636 118.8952 120.7085 119.2153 120.0751 119.2789 119.9887 120.7323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 18 18 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 2 2 12 12 15 15 12 12 14 14 13 13 13 17 17 17 13 13 16 16 13 13 19 19 13 13 18 18 14 14 38 38 39 39 3 3 14 14 3 3 15 15 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 24 24 24 6 6 6 12 12 17 17 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 5 9 27 2 13 14 21 15 22 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 1 9 27 1 9 27 1 9 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 14 15 14 15 16 17 16 17 18 19 18 19 20 38 39 20 38 39 3 21 3 21 3 22 3 22 24 40 24 40 23 41 23 41 23 41 23 42 23 42 25 43 25 43 25 45 25 45 21 44 21 44 20 44 20 44 24 46 24 46 22 46 22 163.4387 -77.4233 44.0463 1.2987 -178.0189 0.2862 -178.9703 1.5577 -178.4518 -58.1394 -178.7789 64.161 61.7895 -58.85 -175.9101 59.345 -62.7592 -178.5479 -60.6562 177.2396 61.4509 -60.1252 177.5332 61.9268 59.8528 -62.4888 -178.0952 -176.4364 62.361 -59.7309 64.9992 -56.2035 -178.2953 -56.9787 -178.1814 59.7268 -60.8675 178.1192 60.7092 58.8694 -62.1439 -179.5538 -179.7796 59.2072 -58.2028 57.556 -64.0993 178.4992 -59.7166 178.6281 61.2267 178.9869 57.3316 -60.0699 -121.7339 -1.7815 116.752 -3.211 116.7414 -124.725 119.0551 -120.9925 -2.4589 0.8824 121.0899 -119.2955 120.5661 -119.2264 0.3882 -120.2021 0.0054 119.62 0.5809 120.8432 -119.4026 121.4677 -118.2699 1.4843 -119.0945 1.1679 120.9221 -17.192 164.0118 163.5398 -15.2564 3.3083 -176.6846 -177.9083 2.0988 178.5203 -3.2265 -0.3274 177.9258 -174.9448 61.4356 -48.9596 5.0485 -118.5712 131.0336 -2.1342 177.0528 177.8722 -2.9408 -1.5338 178.4766 -179.9543 0.056 -178.1932 3.0551 0.1035 -178.6482 -4.336 176.8382 118.7205 -60.1053 -130.1125 51.0617 178.88 -0.2592 -0.3503 -179.4895 179.8892 -0.086 -0.1205 179.9043 -0.1986 -179.8275 178.5375 -1.0915 1.0367 -179.0332 179.8095 -0.2604 1.44 -178.4915 -179.4438 0.6246 0.0249 179.9216 179.9991 -0.1041 0.1304 -179.7656 179.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 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6.428607 8.653348 9.467540 8.580169 7.376397 9.269072 10.707731 8.693889 9.923232 10.916488 2.520029 3.738341 0.000000 4.090244 4.895657 9.106467 3.283778 2.199966 2.729877 1.106770 3.501933 3.339934 2.227576 3.950758 4.987222 6.332784 6.902543 7.381279 6.426387 8.325696 8.684550 7.425299 7.639124 9.175582 9.806562 8.870534 8.698392 9.814751 2.532458 2.502999 1.780512 0.000000 2.659670 4.894261 6.729014 3.290386 2.191987 2.826357 3.497495 1.103937 3.362861 3.945838 2.224764 4.008186 4.617519 4.252824 6.099906 3.007850 5.496627 6.970975 6.950151 3.712992 5.834929 8.359095 5.073356 8.339434 8.972334 2.520271 3.840888 3.773872 4.356080 0.000000 3.968292 6.044909 8.431784 3.275138 2.181804 3.499536 2.763664 1.106197 3.936030 3.328511 2.224782 5.372857 6.199766 5.964069 7.646080 4.747501 7.219733 8.605166 8.347202 5.333076 7.531588 9.969799 6.689131 9.744739 10.488752 2.524744 4.351469 2.543365 3.775399 1.779927 0.000000 2.524049 3.035922 6.671674 2.117130 3.240858 2.202047 3.923136 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9.076091 7.992903 9.934655 11.323059 9.335562 10.430509 11.484538 4.195296 4.380906 2.374124 2.967660 4.383553 3.407957 4.211496 3.690624 1.781469 0.000000 4.678363 6.278002 9.212431 2.113649 3.293100 3.955567 3.343899 2.226875 3.385452 2.674514 1.104849 5.871721 6.854051 6.757110 8.259748 5.643563 8.046878 9.299102 8.849644 6.255662 8.411189 10.644401 7.597003 10.250339 11.079496 4.206632 4.886087 3.459800 4.409685 2.959605 2.372987 3.643285 4.216220 3.656207 2.421544 0.000000 3.616019 5.151513 7.678859 2.112185 3.281757 3.347713 3.950581 2.225090 2.666394 3.388953 1.105217 4.633851 5.449928 5.302791 6.836356 4.287893 6.543812 7.798983 7.523435 4.961495 6.939261 9.139124 6.234809 8.902173 9.637397 4.189029 4.407598 4.428884 4.890311 2.371822 2.972866 2.399399 3.647335 4.206818 3.654163 1.781563 0.000000 2.349999 4.334823 4.446298 5.201450 3.667525 3.585662 5.223227 3.471808 4.563558 5.921956 4.506513 3.101878 2.907137 2.148706 4.280088 1.110644 3.221987 4.852958 5.401219 2.143956 3.637264 6.229925 3.218108 6.664952 7.027421 3.424276 4.264507 5.662280 5.708473 2.519379 4.100134 4.326874 5.472628 6.655370 6.612388 5.402133 4.326966 0.000000 2.327016 4.044573 4.542339 4.495986 3.905847 3.483799 5.356022 3.396674 3.857647 5.585105 3.818382 2.923136 2.854902 2.166263 4.279595 1.108387 3.311468 4.917144 5.384742 2.152415 3.742432 6.314404 3.286517 6.684491 7.089516 4.146398 4.363232 5.945010 5.970682 2.481317 4.256904 3.258392 4.789681 6.277534 6.248554 4.754990 3.266593 1.726690 0.000000 4.014084 2.063582 4.630611 6.652470 6.027404 4.639263 6.900142 6.924952 5.171794 7.221583 7.228861 2.671180 2.826048 4.216323 2.170379 5.372323 4.949638 3.407678 1.089938 6.746025 6.333380 3.913195 7.128352 2.169617 3.438556 6.073012 4.181709 7.889840 6.612651 6.662682 7.915938 5.005018 4.994870 7.110994 8.309879 8.316897 7.108002 5.465317 5.397822 0.000000 4.528368 6.463223 5.347367 6.325751 5.426814 5.587105 6.869338 4.493453 6.086394 7.274839 5.181760 5.251253 4.812389 3.574759 6.072399 2.227374 3.944062 6.245405 7.379532 1.096359 3.448216 7.582031 2.153438 8.545712 8.643774 5.389447 6.493010 7.109210 7.623193 3.409261 4.841583 5.587128 7.119180 8.168343 7.686435 5.771738 4.657582 2.572287 2.531384 7.595830 0.000000 6.282471 7.043574 2.518079 9.276988 8.279546 7.770997 9.823581 7.971190 8.404023 10.305704 8.615718 5.983187 4.612114 3.476703 4.803059 3.986419 2.133307 3.926185 6.167985 3.430908 1.093963 4.721337 2.216854 6.710626 6.104476 8.067434 8.273756 10.347365 10.228447 6.920432 8.605272 7.717993 9.122851 10.918259 11.025611 9.483266 7.992292 4.700112 4.819362 6.962262 4.356517 0.000000 7.082550 6.374945 2.542776 10.375891 9.458371 8.401527 10.784192 9.822382 9.044677 11.250814 10.351197 5.981463 4.662787 4.834494 3.463039 6.296561 3.950314 2.156064 3.916487 6.792877 4.734410 1.093789 6.162658 3.444049 2.196374 9.251550 8.370628 11.586546 10.767132 9.048688 10.699464 8.479234 9.281680 11.463168 12.232885 11.419859 9.878902 6.805729 6.917244 5.006224 7.888963 4.476709 0.000000 6.184810 7.648752 4.554401 8.549736 7.612732 7.509649 9.129573 6.887843 8.058683 9.572418 7.543548 6.437490 5.446649 4.040786 6.243001 3.518975 3.442711 5.834392 7.668156 2.150046 2.196834 6.921707 1.095086 8.533751 8.217816 7.454066 8.266858 9.447655 9.761822 5.785359 7.296944 7.413034 8.985404 10.379396 10.080048 8.201474 6.908959 4.141175 4.203917 8.209667 2.503990 2.537204 6.878361 0.000000 6.429047 4.537440 5.287660 9.105324 8.472595 7.117583 9.318506 9.379548 7.617893 9.656888 9.697451 5.065803 4.756904 5.950272 3.457955 7.346921 6.164631 3.881267 2.166899 8.541933 7.490579 3.431163 8.596768 1.095038 2.179419 8.420772 6.590104 10.294041 8.933246 9.047864 10.354881 7.390867 7.343795 9.459368 10.751936 10.788190 9.514993 7.534944 7.541464 2.487438 9.515479 7.805523 4.359105 9.605780 0.000000 7.672028 6.253672 4.545556 10.737594 9.951976 8.703749 11.042157 10.629941 9.280452 11.455035 11.056134 6.353179 5.461245 6.211291 3.973794 7.738023 5.819526 3.422831 3.448833 8.592633 6.900652 2.174645 8.244242 2.186448 1.095053 9.795720 8.380744 11.950270 10.798646 10.066039 11.575019 8.864029 9.222119 11.427995 12.519410 12.159235 10.713394 8.096734 8.170753 4.345441 9.667371 6.856487 2.539026 9.096269 2.522237 0.000000 0.3846782 0.1378665 0.1064221 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15789 LenP2D= 49398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 282 283 283 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.32869594318 -1091.46947769083 -0.140781747655 -1091.55911329760 -0.089635606764 -1090.84018487747 0.718928420126 -1091.69875117198 -0.858566294511 -1091.75558692608 -0.056835754097 -1091.76287208337 -0.007285157289 -1091.76391004131 -0.001037957941 -1091.76399640598 -0.000086364674 -1091.76400417789 -0.000007771914 -1091.76402116197 -0.000016984079 -1091.76402144138 -0.000000279403 -1091.76402142023 0.000000021147 -1091.76402190428 -0.000000484055 -1091.76402194980 -0.000000045515 -1091.76402195255 -0.000000002753 -1091.76402195263 -0.000000000075 -1091.76402195268 -0.000000000057 -1091.76402195265 0.000000000032 -1091.76402195 19 1.088026070966e+03 -6.927556640312e+03 2.555871734585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855285. IVT= 278522 IEndB= 278522 NGot= 2818572288 MDV= 1903293736 LenX= 1903293736 LenY= 1903208031 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74583220e-01 -5.34215161e-01 -8.65654846e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005143215 -0.003387358 -0.023150015 0.024658952 -0.009627294 0.054375167 -0.012896618 0.011024240 -0.005577967 0.003082800 0.004947118 0.004246049 -0.001993090 0.010012104 -0.000607393 0.024907288 -0.011563992 0.000540845 -0.001482018 -0.013227586 -0.003244670 -0.007431877 -0.002148306 -0.012130802 0.019064757 0.004009972 0.013443914 0.011067865 0.002872740 0.006370092 0.004359731 0.011684093 -0.001786762 -0.045191721 0.002621380 -0.034377063 -0.019646456 -0.014783305 -0.006832987 -0.011445256 0.030138035 -0.005618838 0.023330267 0.005172154 0.008381666 -0.007795371 -0.000066442 -0.002394992 0.023361214 -0.016560614 0.010375495 -0.013476827 -0.013996628 -0.003350790 0.004972996 -0.008022268 0.002040585 0.022869858 0.002568345 0.007877244 -0.021418504 0.026676904 -0.009732356 -0.009298121 0.006955482 -0.003903568 -0.014644677 0.003804882 -0.005417805 0.011025285 -0.011117192 0.004614779 -0.008628906 -0.006538490 -0.002534839 -0.003067691 -0.004838133 -0.000929969 -0.001115841 -0.005279091 0.004379633 0.000657465 -0.002330880 -0.006311556 0.000070087 -0.007550671 0.001311996 -0.005676735 -0.000892221 -0.002767676 0.001746452 -0.003263352 -0.005636898 -0.004575427 0.002466900 -0.002884748 0.001476500 -0.000020880 0.003990860 -0.001448669 0.001215886 0.007097060 0.003112892 0.006141142 -0.001719342 0.006881055 0.001087385 0.001833730 -0.003149814 0.004113752 0.005417469 0.009515987 -0.003879294 -0.001429204 0.005888027 -0.002897007 0.006791229 0.005941563 0.001014756 0.002314016 0.007102579 0.003456986 0.002310150 -0.006801224 -0.003527231 -0.002188624 -0.002937284 0.005650328 -0.001446962 -0.002267342 0.007110194 -0.001296183 0.001484012 -0.005682015 0.001019070 -0.005044944 -0.003544527 -0.001459038 0.054375167 0.011279018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.79496202366 -1091.79498707687 -0.000025053205 -1091.79498613286 0.000000944008 -1091.79498722967 -0.000001096812 -1091.79498723111 -0.000000001442 -1091.79498724992 -0.000000018802 -1091.79498725489 -0.000000004974 -1091.79498725502 -0.000000000126 -1091.79498725505 -0.000000000033 -1091.79498726 9 1.086377894043e+03 -6.844564751059e+03 2.515735624692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855285. IVT= 278522 IEndB= 278522 NGot= 2818572288 MDV= 1903293736 LenX= 1903293736 LenY= 1903208031 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816468 -18.802901 -18.753749 -13.992478 -10.027179 -9.979678 -9.972250 -9.957416 -9.952707 -9.939825 -9.929075 -9.920923 -9.920325 -9.920253 -9.919271 -9.914636 -9.914351 -9.913213 -9.911750 -9.909665 -9.906733 -9.901613 -9.901511 -9.899167 -9.897791 -1.003756 -1.001933 -0.922348 -0.855458 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0.244807 0.249198 0.252931 0.258389 0.268301 0.272920 0.276924 0.278705 0.281952 0.286252 0.291163 0.298514 0.304206 0.305271 0.309321 0.312845 0.323195 0.328191 0.331957 0.338389 0.340533 0.344038 0.346668 0.350439 0.353055 0.354295 0.362090 0.362999 0.367921 0.368541 0.374838 0.379814 0.386810 0.390640 0.393191 0.400804 0.403529 0.410792 0.414894 0.418529 0.422294 0.424140 0.430386 0.442763 0.447642 0.454593 0.464730 0.465678 0.473796 0.476021 0.486537 0.491643 0.504790 0.511040 0.518409 0.520813 0.537578 0.545322 0.554182 0.558091 0.563663 0.583471 0.589028 0.600335 0.618027 0.621111 0.626467 0.638930 0.646054 0.652042 0.669708 0.701103 0.710523 0.725635 0.732558 0.763182 0.774279 0.791911 0.822786 0.828794 0.839191 0.843624 0.853061 0.856994 0.888403 0.903998 0.908982 0.912216 0.927898 0.941356 0.943811 0.958284 0.972938 0.982911 0.990364 0.996712 1.001158 1.013742 1.020174 1.035455 1.052743 1.059933 1.071766 1.087324 1.098185 1.100515 1.120853 1.134958 1.141382 1.146311 1.156040 1.163040 1.173578 1.183036 1.198340 1.218930 1.229597 1.240007 1.248067 1.266827 1.281921 1.286716 1.318015 1.362872 1.369997 1.406048 1.457479 1.466053 1.487822 1.546292 1.727092 1.761948 1.785217 1.853857 22.268602 22.437913 22.453095 22.493103 22.536070 22.571033 22.585853 22.590922 22.598430 22.610970 22.613879 22.636938 22.652500 22.664157 22.670277 22.679481 22.683135 22.701694 22.749516 22.777204 22.790478 31.568710 41.546377 41.560777 41.581064 29.114840 29.115109 29.116605 22.048395 15.955446 15.954605 15.954138 15.958936 15.954382 15.953886 15.953670 15.958278 15.956822 15.958345 15.955075 15.957875 15.955272 15.956337 15.954016 15.955789 15.953952 15.955376 15.957608 15.953901 15.957242 2.518865 2.476141 2.779951 1.635326 1.554852 1.573441 1.564007 1.571461 1.669993 1.560658 1.603897 1.415992 1.681978 1.723183 1.542581 1.685947 1.527021 1.417458 1.509205 1.542958 1.649911 1.443819 1.547936 1.289826 1.202600 1.237941 1.117045 1.504701 1.506709 1.329256 1.357345 1.135272 1.514918 1.618447 1.435612 1.493914 1.226328 1.453435 1.503166 1.127124 1.359164 1.316517 1.436945 1.602542 1.238856 1.340543 1.370276 1.543416 1.216608 1.445053 1.404399 1.512945 1.648109 1.868508 1.430787 1.366697 1.201604 1.528895 2.255106 1.217910 2.392553 1.370105 1.798223 1.607066 1.624182 1.485656 1.722287 1.720997 1.799105 1.663529 1.666126 1.702186 1.915339 1.605339 1.361571 1.192219 1.340383 1.228648 1.353706 1.437794 1.446744 1.491589 1.622110 1.411814 1.498848 1.322039 1.383782 1.326853 1.274189 1.440708 1.574752 1.408007 1.498514 1.838967 1.590158 1.761051 1.641346 1.574992 1.805445 1.751006 1.503747 1.253775 1.481081 1.530679 1.386413 1.527777 1.420805 1.412069 1.333417 1.338008 1.164773 1.565830 1.506394 1.344936 1.482537 1.420201 1.587880 1.305011 1.593196 1.377716 1.590708 1.853773 1.659331 1.420568 2.004941 1.764092 1.491070 1.886933 2.015990 1.439305 1.854830 1.788334 1.556530 1.618576 1.974806 1.835809 1.812404 1.850546 1.921270 1.945278 1.506174 1.891157 1.906600 2.155433 1.938582 1.831240 2.143568 2.379056 2.020873 2.228535 2.206511 1.701025 2.389092 2.409661 1.768079 2.103706 2.000151 1.631303 1.936305 2.106035 1.870482 1.914221 2.637082 2.047165 1.608254 2.242396 1.997181 2.092052 2.128142 2.097156 2.265468 2.587562 2.267320 1.917324 2.427330 2.856762 2.050742 2.262767 2.641382 2.924793 2.564757 2.081662 2.325465 2.295434 2.201222 2.382164 2.335148 2.255898 2.440885 2.606428 2.364176 2.538992 2.729897 2.783892 2.883000 2.796702 2.895242 2.731436 2.950907 2.919251 3.020020 2.899716 3.042685 3.002433 2.985948 2.925517 2.852965 2.941885 2.864431 2.945753 2.943187 2.771416 2.811272 2.736182 2.920634 2.784054 2.813434 2.647294 2.918907 2.756174 2.757940 2.766829 2.750972 2.858851 2.984426 2.887657 2.803836 3.049302 3.061089 3.038706 2.924195 2.907695 3.063381 3.142015 2.988740 2.958642 2.971746 3.219572 4.483878 5.138662 5.356694 5.164831 57.410244 57.414276 57.406402 57.406736 57.401826 57.406085 57.405194 57.403347 57.410673 57.405764 57.396686 57.400030 57.390630 57.395639 57.392400 57.386744 57.391977 57.402035 57.387214 57.392424 57.381888 80.069841 105.843657 105.845450 105.838692 1.086377894043D+03 PT23438.900S 2017-08-26T23:55:56.000+02:00 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 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 H H H H H H H H H H H H H H H H H H H H H -0.219441 -0.172004 -0.255220 0.013691 -0.186582 -0.009172 -0.488480 -0.487023 -0.498260 -0.469628 -0.475789 0.044332 0.191153 0.120446 0.202720 -0.559885 0.174395 0.141892 -0.380786 -0.238455 -0.392220 -0.373645 -0.238201 -0.268408 -0.229486 0.247004 0.247422 0.226128 0.226898 0.243268 0.223030 0.255377 0.263242 0.238539 0.233063 0.239063 0.229372 0.238653 0.259406 0.236129 0.223488 0.255783 0.263055 0.234163 0.232362 0.238611 0.00000 -9.97968 -9.97225 -9.95742 -9.95271 -9.93983 -9.92908 -9.92092 -9.92032 -9.92025 -9.91927 -9.91464 -9.91435 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|46 H 1S|2S 1.13241 0.85923 0.94567 0.93042 0.98039 1.20620 1.22511 0.20206 0.40173 0.44085 1.13251 0.85917 0.96993 0.87567 1.29668 1.04489 1.04042 0.43571 0.27063 0.35143 1.13228 0.85937 0.94302 0.91031 1.16114 1.03348 1.25448 0.33700 0.21550 0.43778 1.15952 0.83065 0.84516 0.74749 0.92626 0.89636 1.15490 0.06567 0.02886 0.34198 1.17432 0.81408 0.72121 0.58522 0.86161 0.85713 0.89894 0.05593 0.01173 0.20434 1.17450 0.81394 0.74482 0.57649 0.69714 0.92168 0.90664 -0.03853 0.11401 0.06629 1.17431 0.81420 0.72169 0.63918 0.86583 0.91081 0.87440 0.12896 0.20226 0.13463 1.17429 0.81418 0.71961 0.65172 0.92077 0.86563 0.87124 0.20712 0.11905 0.12609 1.17433 0.81412 0.73345 0.61631 0.83238 0.92350 0.87848 0.12368 0.25131 0.14313 1.17435 0.81419 0.73158 0.61786 0.86994 0.90532 0.84697 0.13715 0.20548 0.13974 1.17435 0.81418 0.73147 0.61849 0.94070 0.81782 0.86302 0.25078 0.09442 0.14715 1.17458 0.81367 0.79231 0.29319 0.86538 0.81434 0.77251 0.07541 0.10831 0.13133 1.17427 0.81382 0.73569 0.53405 0.87630 0.90066 0.83782 -0.02291 -0.07119 0.20573 1.17441 0.81371 0.75384 0.45743 0.89701 0.91168 0.75646 -0.07995 -0.09850 0.17127 1.17430 0.81384 0.74677 0.44619 0.88543 0.91585 0.81783 -0.15237 -0.09726 0.20913 1.17420 0.81407 0.72508 0.68197 0.90434 0.87482 0.92489 0.15160 0.04301 0.21061 1.17442 0.81378 0.77037 0.34309 0.81425 0.89160 0.83449 0.06330 -0.03762 0.18842 1.17442 0.81374 0.77093 0.35470 0.97168 0.74818 0.82042 -0.02692 0.06565 0.19246 1.17437 0.81397 0.75253 0.58878 0.97072 0.89018 0.75390 0.13830 0.06555 0.21831 1.17441 0.81411 0.74875 0.53949 0.93539 0.88311 0.76487 0.07144 0.06992 0.23441 1.17431 0.81409 0.74467 0.58676 0.94272 0.89370 0.79458 0.13314 0.05948 0.23460 1.17432 0.81408 0.74799 0.54732 0.92503 0.91327 0.79908 0.16050 0.05001 0.23356 1.17440 0.81415 0.75321 0.52040 0.91491 0.92170 0.77472 -0.02395 0.13533 0.24581 1.17439 0.81412 0.75101 0.53731 0.90883 0.92607 0.77815 -0.03515 0.16544 0.24616 1.17442 0.81414 0.75528 0.54548 0.93665 0.90364 0.76191 0.07826 0.03482 0.22551 0.51662 0.24932 0.51470 0.23632 0.51459 0.27180 0.51469 0.26619 0.51826 0.24460 0.51499 0.27193 0.51339 0.24951 0.51520 0.22809 0.51716 0.25226 0.51738 0.25511 0.51764 0.25332 0.51749 0.25320 0.49892 0.23567 0.50186 0.24844 0.50781 0.18919 0.51445 0.26324 0.51108 0.23115 0.51167 0.22922 0.51516 0.25257 0.51576 0.25564 0.51562 0.25235 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 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 H H H H H H H H H H H H H H H H H H H H H -0.324073 -0.277035 -0.284354 0.003153 -0.184517 0.023021 -0.466271 -0.469693 -0.490700 -0.442578 -0.452356 0.158976 0.015764 0.242639 0.240300 -0.504575 0.143916 0.114737 -0.366606 -0.235893 -0.378037 -0.365150 -0.230689 -0.266333 -0.230109 0.234058 0.248980 0.213609 0.219117 0.237147 0.213081 0.237106 0.256713 0.230587 0.227507 0.229040 0.229308 0.265408 0.249704 0.303000 0.222313 0.257774 0.259105 0.232270 0.228602 0.232028 0.00000 6.81881793e-01 6.08461180e-01 -9.30420844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7332 1.5466 -2.3649 3.3149 -133.0142 -136.7469 -153.3918 1.5281 -9.0158 -2.3523 8.0368 4.3040 -12.3408 1.5281 -9.0158 -2.3523 -44.1661 41.2867 15.3508 -29.8368 -15.7468 -28.0347 -12.5180 12.2419 2.7345 10.0198 -8927.7287 -2928.2021 -787.0258 -173.8749 -201.5607 -250.7706 301.8594 -11.8224 444.8948 -1911.3357 -1854.9974 -669.9899 51.1827 -1.3061 -110.3853 0 -1091.7949873 8.376E-9 1.255E-5 5.975144,3.1999535,-9.1750975,1.1361085,-6.7030298,-1.7488813 C01 [X(C21H21N1O3)] 0.6818818 0.6084612 -0.9304208 @ 0.000042213 -0.000015405 0.000007014 0.000004283 -0.000016478 0.000003635 -0.000003646 0.000010526 0.000039551 -0.000012243 -0.000015811 -0.000013938 0.000005011 -0.000016377 0.000018354 -0.000065631 0.000033428 -0.000031243 -0.000007040 0.000000368 -0.000034031 -0.000002434 0.000015918 -0.000019838 0.000028558 0.000004717 0.000017254 0.000016389 -0.000000967 0.000001092 0.000000426 0.000013314 0.000018806 -0.000011509 0.000008995 0.000010261 -0.000009280 -0.000013760 -0.000011399 0.000006151 0.000008123 -0.000009956 0.000001238 0.000018136 0.000006414 -0.000024786 0.000027405 0.000013489 0.000013352 -0.000015106 -0.000004760 -0.000008567 -0.000013732 -0.000005970 0.000008153 -0.000003943 -0.000009878 0.000011704 -0.000008964 0.000008720 -0.000005071 0.000016027 0.000002394 0.000002329 0.000002428 0.000000490 -0.000010970 -0.000003926 0.000009614 0.000005243 -0.000004609 0.000001092 0.000002297 -0.000004819 0.000006161 -0.000002107 0.000000437 -0.000012740 0.000004775 -0.000007596 -0.000003115 -0.000000548 0.000004100 -0.000007774 -0.000001661 0.000002368 -0.000007347 0.000005013 -0.000004232 0.000007156 -0.000002872 -0.000002261 -0.000002279 -0.000000298 0.000002378 -0.000011195 0.000004723 0.000000322 -0.000007339 0.000001070 -0.000001719 -0.000009817 -0.000004440 0.000004122 -0.000007491 0.000001744 -0.000008086 0.000000170 -0.000000967 -0.000000805 -0.000002458 0.000002734 -0.000009413 -0.000001811 0.000006393 -0.000002424 -0.000000487 0.000002983 -0.000001663 0.000004613 -0.000002139 0.000003142 0.000008402 -0.000001922 -0.000001967 0.000010482 0.000000426 -0.000000401 0.000007195 -0.000001228 0.000004458 0.000008645 0.000001459 -0.000003820 -0.000000791 0.000000689 -0.000002426 0.000004652 314.2295999999998 AuxInfo=1/0/N:24,20,25,23,19,16,22,21,7,8,10,11,9,5,15,14,18,17,6,13,12,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:46OO1ONCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s14;s3s14;s3s15;s15;s16;s17;s18;s20s21;s19;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000124596 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:24,20,25,23,19,16,22,21,7,8,10,11,9,5,15,14,18,17,6,13,12,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:46OO1ONCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s14;s3s14;s3s15;s15;s16;s17;s18;s20s21;s19;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20568.inp" -scrdir="/scratch/" chk=000124596-Freq.chk nprocshared=8 mem=21GB #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 000124596 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000448 0.000076 0.081552 0.025557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.6562192003 292 684 292 89 89 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:24,20,25,23,19,16,22,21,7,8,10,11,9,5,15,14,18,17,6,13,12,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:46OO1ONCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s14;s3s14;s3s15;s15;s16;s17;s18;s20s21;s19;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314550 0.000000 5.153950 5.177432 0.000000 3.607385 4.591819 8.454920 0.000000 2.454665 4.167679 7.481343 2.601732 0.000000 1.500711 2.681968 6.610300 2.524287 1.542011 0.000000 3.807906 5.021499 8.928064 2.534849 1.556149 2.488070 0.000000 2.980069 5.016929 7.603734 2.533642 1.553663 2.547817 2.531239 0.000000 2.543159 3.116127 7.283480 1.489465 2.526513 1.569348 2.931172 2.940127 0.000000 4.296673 5.220421 9.401965 1.495346 2.535272 2.912255 1.575895 2.937926 2.437116 0.000000 3.599345 5.201523 8.188684 1.495854 2.532190 2.952041 2.946789 1.572819 2.438098 2.441120 0.000000 1.410790 1.263576 4.367745 4.530824 3.735549 2.453889 4.915133 4.360917 3.180761 5.276209 4.769031 0.000000 2.435266 2.453715 2.881325 5.782590 4.864238 3.798194 6.203177 5.248324 4.516856 6.630229 5.766138 1.488280 0.000000 2.864543 3.709980 2.490698 6.108075 5.099545 4.360199 6.585302 5.116735 5.072706 7.047068 5.739502 2.549119 1.410090 0.000000 3.780325 2.957919 2.474665 7.022650 6.166253 4.988161 7.405261 6.691072 5.649159 7.823851 7.161242 2.551377 1.490379 2.499259 0.000000 2.666637 4.340812 3.837338 5.415479 4.367046 4.024047 5.901373 4.010923 4.703805 6.363866 4.726084 3.098873 2.606436 1.529564 3.947730 0.000000 4.314639 4.918321 1.408462 7.513233 6.508482 5.811976 8.013984 6.441512 6.491419 8.489371 7.068976 3.869482 2.479334 1.454138 2.857848 2.520110 0.000000 4.931122 4.371660 1.408936 8.238680 7.325853 6.259579 8.654729 7.699900 6.922609 9.105438 8.221915 3.848785 2.507137 2.856382 1.424663 4.379679 2.437607 0.000000 4.389249 2.816285 3.732078 7.339122 6.604001 5.286128 7.634013 7.366734 5.875934 8.007597 7.746538 3.019539 2.593598 3.840163 1.426532 5.192934 4.279634 2.415656 0.000000 4.122955 5.826334 4.251112 6.457478 5.486084 5.384840 7.002410 4.811006 5.963376 7.442382 5.508768 4.592555 3.924163 2.596304 5.085106 1.507530 2.847928 5.170186 6.435363 0.000000 5.243154 6.174755 2.357864 8.204827 7.201498 6.720707 8.745132 6.880430 7.361045 9.221506 7.534968 5.053797 3.771499 2.508936 4.240666 2.892763 1.386710 3.662127 5.658555 2.440408 0.000000 6.222750 5.342607 2.371865 9.483101 8.598612 7.474705 9.867916 9.058799 8.112323 10.316394 9.558197 5.043299 3.826897 4.259009 2.492918 5.777660 3.677857 1.405816 2.823463 6.494194 4.726012 0.000000 5.167730 6.564920 3.711864 7.733261 6.759090 6.539791 8.295184 6.168782 7.129403 8.750156 6.840661 5.355032 4.354163 2.946827 5.196804 2.516988 2.467179 4.900452 6.617194 1.369572 1.447426 6.077343 0.000000 5.793985 4.146920 4.192696 8.704809 7.984385 6.669693 8.976070 8.773141 7.229234 9.351772 9.147942 4.429631 3.874673 4.971108 2.475728 6.416789 5.091805 2.786288 1.410259 7.545221 6.405301 2.436239 7.537577 0.000000 6.589677 5.252575 3.674932 9.693498 8.892083 7.653816 10.014094 9.541498 8.248417 10.429390 9.976714 5.280229 4.366464 5.149589 2.878743 6.672303 4.861496 2.427967 2.454447 7.580396 6.025158 1.409577 7.316447 1.413862 0.000000 2.662612 4.445694 7.301529 3.705993 1.104330 2.175440 2.198694 2.197643 3.493164 3.509732 3.506917 3.892650 4.845618 5.019652 6.095494 4.330239 6.352025 7.179473 6.570003 5.405692 7.020323 8.427044 6.611988 7.906305 8.751664 0.000000 2.106921 2.411776 6.842188 3.261994 2.196559 1.104948 2.729167 3.517172 2.217086 3.304650 3.948427 2.577749 3.995093 4.819518 4.940132 4.758081 6.229339 6.290901 4.964856 6.189804 7.268903 7.383284 7.254734 6.276887 7.379007 2.527858 0.000000 4.622843 6.046543 9.643022 3.286855 2.183864 3.456119 1.105964 2.772095 3.934739 2.228604 3.354676 5.830749 7.025974 7.264744 8.276204 6.428607 8.653349 9.467541 8.580170 7.376398 9.269072 10.707731 8.693889 9.923232 10.916488 2.520029 3.738342 0.000000 4.090244 4.895657 9.106467 3.283777 2.199966 2.729877 1.106769 3.501933 3.339935 2.227575 3.950758 4.987222 6.332784 6.902543 7.381279 6.426388 8.325696 8.684550 7.425300 7.639123 9.175582 9.806563 8.870534 8.698392 9.814751 2.532458 2.502999 1.780512 0.000000 2.659670 4.894261 6.729013 3.290387 2.191986 2.826357 3.497495 1.103937 3.362861 3.945838 2.224764 4.008186 4.617518 4.252824 6.099905 3.007850 5.496627 6.970975 6.950151 3.712992 5.834928 8.359095 5.073356 8.339434 8.972334 2.520270 3.840888 3.773872 4.356079 0.000000 3.968293 6.044909 8.431784 3.275137 2.181804 3.499535 2.763664 1.106197 3.936030 3.328511 2.224781 5.372857 6.199766 5.964069 7.646080 4.747502 7.219733 8.605166 8.347203 5.333076 7.531588 9.969799 6.689131 9.744739 10.488753 2.524744 4.351469 2.543365 3.775399 1.779927 0.000000 2.524049 3.035923 6.671674 2.117130 3.240857 2.202046 3.923136 3.288260 1.104877 3.392115 2.651276 2.951710 4.075258 4.528931 5.212439 4.207631 5.872996 6.391087 5.573968 5.404352 6.702262 7.596528 6.496239 6.914529 7.826780 4.134778 2.949576 4.860855 4.403252 3.404682 4.356698 0.000000 3.260023 3.060365 7.763348 2.125134 3.303936 2.212550 3.354256 3.960543 1.102833 2.705439 3.396151 3.542810 4.957307 5.740043 5.873405 5.592712 7.132169 7.219520 5.836861 6.918836 8.115735 8.291703 8.019762 7.106711 8.244193 4.203170 2.349705 4.422444 3.467038 4.442645 4.895456 1.782049 0.000000 4.763052 5.199669 9.797595 2.114671 3.295892 3.301075 2.226958 3.949546 2.675892 1.104979 3.390579 5.514420 6.953290 7.557068 8.004811 7.058443 9.006267 9.352320 7.995935 8.240200 9.851651 10.478213 9.504544 9.275451 10.445735 4.203678 3.390074 2.966290 2.371834 4.897314 4.406614 3.679274 2.470678 0.000000 5.224440 6.292741 10.294594 2.114001 3.283313 3.920471 2.226993 3.315877 3.385404 1.104677 2.666504 6.284636 7.586735 7.885522 8.833835 7.056398 9.306144 10.080381 9.076092 7.992903 9.934656 11.323059 9.335562 10.430509 11.484538 4.195296 4.380906 2.374125 2.967660 4.383554 3.407958 4.211496 3.690624 1.781469 0.000000 4.678363 6.278002 9.212430 2.113649 3.293100 3.955566 3.343899 2.226874 3.385451 2.674514 1.104849 5.871722 6.854050 6.757110 8.259748 5.643563 8.046878 9.299102 8.849644 6.255661 8.411189 10.644401 7.597002 10.250339 11.079496 4.206631 4.886087 3.459800 4.409685 2.959605 2.372987 3.643284 4.216221 3.656207 2.421544 0.000000 3.616020 5.151514 7.678859 2.112186 3.281757 3.347713 3.950581 2.225090 2.666394 3.388953 1.105217 4.633852 5.449928 5.302791 6.836356 4.287894 6.543812 7.798984 7.523435 4.961496 6.939262 9.139125 6.234809 8.902174 9.637398 4.189029 4.407599 4.428884 4.890310 2.371822 2.972866 2.399399 3.647335 4.206818 3.654163 1.781563 0.000000 2.349999 4.334824 4.446298 5.201451 3.667525 3.585662 5.223226 3.471808 4.563558 5.921956 4.506513 3.101878 2.907137 2.148706 4.280088 1.110645 3.221987 4.852959 5.401220 2.143956 3.637265 6.229926 3.218108 6.664951 7.027421 3.424275 4.264507 5.662280 5.708472 2.519379 4.100134 4.326874 5.472628 6.655370 6.612388 5.402133 4.326967 0.000000 2.327017 4.044574 4.542339 4.495986 3.905847 3.483799 5.356022 3.396674 3.857647 5.585106 3.818382 2.923136 2.854902 2.166263 4.279595 1.108387 3.311467 4.917144 5.384742 2.152415 3.742432 6.314404 3.286516 6.684491 7.089516 4.146398 4.363232 5.945011 5.970682 2.481317 4.256904 3.258392 4.789681 6.277534 6.248554 4.754990 3.266594 1.726691 0.000000 4.014083 2.063582 4.630610 6.652470 6.027403 4.639263 6.900141 6.924952 5.171794 7.221583 7.228861 2.671179 2.826047 4.216322 2.170379 5.372322 4.949639 3.407677 1.089938 6.746025 6.333380 3.913196 7.128351 2.169617 3.438557 6.073011 4.181709 7.889841 6.612651 6.662682 7.915938 5.005019 4.994870 7.110994 8.309879 8.316897 7.108002 5.465316 5.397822 0.000000 4.528367 6.463223 5.347366 6.325750 5.426813 5.587104 6.869338 4.493453 6.086394 7.274839 5.181759 5.251252 4.812389 3.574759 6.072399 2.227374 3.944062 6.245405 7.379532 1.096358 3.448216 7.582030 2.153438 8.545711 8.643774 5.389446 6.493009 7.109210 7.623192 3.409260 4.841583 5.587127 7.119180 8.168343 7.686434 5.771737 4.657582 2.572287 2.531383 7.595830 0.000000 6.282471 7.043575 2.518079 9.276989 8.279546 7.770997 9.823581 7.971191 8.404023 10.305704 8.615718 5.983187 4.612114 3.476703 4.803059 3.986419 2.133307 3.926185 6.167985 3.430908 1.093963 4.721337 2.216855 6.710626 6.104476 8.067434 8.273756 10.347366 10.228447 6.920432 8.605272 7.717994 9.122852 10.918259 11.025611 9.483266 7.992293 4.700113 4.819362 6.962262 4.356517 0.000000 7.082550 6.374946 2.542776 10.375891 9.458370 8.401527 10.784192 9.822382 9.044678 11.250814 10.351197 5.981462 4.662787 4.834493 3.463039 6.296560 3.950314 2.156063 3.916487 6.792877 4.734409 1.093789 6.162658 3.444048 2.196374 9.251550 8.370628 11.586546 10.767132 9.048687 10.699464 8.479234 9.281679 11.463168 12.232885 11.419858 9.878902 6.805728 6.917243 5.006224 7.888962 4.476708 0.000000 6.184810 7.648752 4.554401 8.549736 7.612732 7.509648 9.129573 6.887843 8.058683 9.572418 7.543548 6.437490 5.446649 4.040786 6.243000 3.518975 3.442710 5.834392 7.668156 2.150046 2.196834 6.921707 1.095085 8.533751 8.217816 7.454066 8.266858 9.447655 9.761822 5.785359 7.296944 7.413034 8.985405 10.379395 10.080048 8.201474 6.908960 4.141176 4.203917 8.209667 2.503990 2.537204 6.878361 0.000000 6.429046 4.537440 5.287659 9.105324 8.472595 7.117583 9.318506 9.379548 7.617893 9.656887 9.697451 5.065802 4.756904 5.950271 3.457955 7.346920 6.164631 3.881266 2.166899 8.541933 7.490579 3.431163 8.596768 1.095039 2.179418 8.420772 6.590104 10.294041 8.933246 9.047863 10.354881 7.390867 7.343795 9.459368 10.751936 10.788189 9.514994 7.534944 7.541463 2.487438 9.515478 7.805523 4.359105 9.605780 0.000000 7.672028 6.253672 4.545555 10.737594 9.951976 8.703749 11.042157 10.629941 9.280453 11.455035 11.056134 6.353178 5.461245 6.211291 3.973794 7.738022 5.819526 3.422831 3.448833 8.592634 6.900652 2.174645 8.244243 2.186447 1.095053 9.795720 8.380744 11.950271 10.798647 10.066039 11.575019 8.864030 9.222119 11.427995 12.519410 12.159235 10.713394 8.096734 8.170753 4.345441 9.667371 6.856487 2.539026 9.096269 2.522237 0.000000 C21H21NO3 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 0 314.2295999999998 AuxInfo=1/0/N:24,20,25,23,19,16,22,21,7,8,10,11,9,5,15,14,18,17,6,13,12,4,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1/rA:46OO1ONCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s12;s13;s13;s14;s3s14;s3s15;s15;s16;s17;s18;s20s21;s19;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3846782 0.1378665 0.1064221 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= 18528 NPrTT= 94983 LenC2= 15789 LenP2D= 49398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1091.38787275331 -1091.50826798587 -0.120395232551 -1091.57874487091 -0.070476885043 -1090.96107085201 0.617674018894 -1091.74209691032 -0.781026058310 -1091.77441038036 -0.032313470038 -1091.79009201128 -0.015681630918 -1091.79494250425 -0.004850492973 -1091.79507335047 -0.000130846216 -1091.79510077574 -0.000027425275 -1091.79496212060 0.000138655147 -1091.79496122412 0.000000896482 -1091.79496282950 -0.000001605384 -1091.79496291528 -0.000000085779 -1091.79496300216 -0.000000086878 -1091.79496301413 -0.000000011976 -1091.79496301548 -0.000000001353 -1091.79496301578 -0.000000000296 -1091.79496301582 -0.000000000035 -1091.79496302 19 1.086377951568e+03 -6.844564641638e+03 2.515735507853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855769. IVT= 279006 IEndB= 279006 NGot= 2818572288 MDV= 1903293252 LenX= 1903293252 LenY= 1903207547 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590371. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.50D+03 4.29D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.64D+02 4.66D+00. 138 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.67D+00 1.96D-01. 138 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.04D-03 2.17D-03. 89 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.71D-07 2.87D-05. 11 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.16D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.33D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.639 -21.980 346.843 -2.564 -1.033 130.902 570.789 -63.305 969.832 -4.300 8.437 218.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4567.500S 2017-08-27T00:05:41.000+02:00 -18.81647 -18.80290 -18.75374 -13.99247 -10.02718 -9.97969 -9.97225 -9.95741 -9.95272 -9.93983 -9.92907 -9.92091 -9.92032 -9.92026 -9.91928 -9.91463 -9.91436 -9.91322 -9.91176 -9.90967 -9.90673 -9.90161 -9.90151 -9.89916 -9.89780 -1.00376 -1.00193 -0.92235 -0.85545 -0.79081 -0.78680 -0.74128 -0.72836 -0.70423 -0.68771 -0.68439 -0.68155 -0.66701 -0.63559 -0.59868 -0.58353 -0.56988 -0.56714 -0.55629 -0.54935 -0.51991 -0.50499 -0.49673 -0.46921 -0.46256 -0.45168 -0.44799 -0.44381 -0.42772 -0.42277 -0.41707 -0.41613 -0.41135 -0.39866 -0.39284 -0.38821 -0.38292 -0.37548 -0.37141 -0.36389 -0.35997 -0.35140 -0.34755 -0.34290 -0.34130 -0.33638 -0.33493 -0.32354 -0.32139 -0.31497 -0.31098 -0.30671 -0.29693 -0.28567 -0.28312 -0.27713 -0.27638 -0.26955 -0.25689 -0.23721 -0.22240 -0.21523 -0.16785 -0.16332 -0.10802 -0.05055 -0.04339 -0.02466 0.02536 0.04219 0.05392 0.05920 0.06075 0.07399 0.09282 0.10253 0.10508 0.10627 0.10984 0.11367 0.11758 0.12256 0.12405 0.12676 0.13250 0.13596 0.14126 0.14366 0.14509 0.15083 0.15379 0.16009 0.17085 0.17493 0.18109 0.18309 0.18420 0.19168 0.19503 0.19526 0.20297 0.20682 0.21714 0.21817 0.22043 0.22533 0.23651 0.24413 0.24482 0.24922 0.25292 0.25837 0.26831 0.27293 0.27693 0.27870 0.28196 0.28626 0.29116 0.29852 0.30421 0.30527 0.30931 0.31288 0.32319 0.32819 0.33196 0.33839 0.34054 0.34405 0.34666 0.35044 0.35307 0.35430 0.36209 0.36300 0.36792 0.36853 0.37483 0.37982 0.38683 0.39063 0.39319 0.40081 0.40352 0.41080 0.41491 0.41852 0.42229 0.42414 0.43037 0.44276 0.44763 0.45459 0.46472 0.46569 0.47381 0.47598 0.48652 0.49163 0.50478 0.51103 0.51841 0.52079 0.53759 0.54531 0.55418 0.55809 0.56364 0.58346 0.58903 0.60033 0.61801 0.62111 0.62646 0.63892 0.64604 0.65204 0.66970 0.70110 0.71052 0.72562 0.73257 0.76319 0.77427 0.79192 0.82279 0.82878 0.83920 0.84365 0.85307 0.85699 0.88840 0.90400 0.90897 0.91222 0.92791 0.94135 0.94382 0.95830 0.97295 0.98292 0.99036 0.99673 1.00120 1.01376 1.02019 1.03543 1.05276 1.05994 1.07176 1.08734 1.09818 1.10053 1.12087 1.13497 1.14142 1.14631 1.15606 1.16304 1.17359 1.18304 1.19834 1.21893 1.22958 1.24002 1.24806 1.26682 1.28193 1.28674 1.31803 1.36288 1.36999 1.40605 1.45748 1.46606 1.48783 1.54629 1.72709 1.76195 1.78521 1.85384 22.26860 22.43792 22.45309 22.49310 22.53606 22.57103 22.58585 22.59092 22.59843 22.61097 22.61388 22.63693 22.65250 22.66415 22.67028 22.67948 22.68314 22.70169 22.74951 22.77720 22.79048 31.56872 41.54637 41.56078 41.58107 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 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 H H H H H H H H H H H H H H H H H H H H H -0.324051 -0.277047 -0.284344 0.003109 -0.184720 0.023177 -0.466149 -0.469835 -0.490616 -0.442483 -0.452318 0.158898 0.015742 0.242465 0.240358 -0.504459 0.143918 0.114909 -0.366694 -0.235878 -0.378058 -0.365201 -0.230727 -0.266340 -0.230106 0.234140 0.248976 0.213580 0.219086 0.237178 0.213136 0.237039 0.256696 0.230533 0.227496 0.229057 0.229282 0.265416 0.249705 0.303027 0.222311 0.257778 0.259103 0.232293 0.228598 0.232019 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 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 -0.324051 -0.277047 -0.284344 0.003109 0.049420 0.272154 -0.033484 -0.019521 0.003118 0.015546 0.006021 0.158898 0.015742 0.242465 0.240358 0.010661 0.143918 0.114909 -0.063666 -0.013566 -0.120280 -0.106099 0.001566 -0.037742 0.001913 0.00000 -7.40751989e-01 7.99885963e-01 7.15813804e-01 3.33639403e+02 -2.19795674e+01 3.46843058e+02 -2.56409284e+00 -1.03274649e+00 1.30901954e+02 -6.2569 -0.0006 0.0003 0.0005 3.3657 7.4528 13.8860 30.1503 41.0914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2694 29.9256 41.0655 59.3745 61.2208 88.9827 104.0862 118.1068 168.9105 176.5388 194.2222 238.2174 255.6895 263.8094 287.2501 306.6318 336.0652 352.2042 389.0719 396.5078 404.2125 423.1173 428.3620 464.2142 470.1135 491.8561 535.2704 544.5988 564.7458 574.3565 586.2071 602.2427 609.2018 638.7071 652.6054 706.8023 708.4761 711.2257 745.2209 754.2336 771.7448 777.8885 789.3495 806.4240 821.0351 830.9296 842.4652 862.2998 871.3419 871.8631 890.6738 904.0783 910.9108 934.3403 946.0248 955.1405 958.9515 967.5639 984.6411 988.2674 990.8744 1000.1063 1022.0069 1041.5248 1044.7813 1055.1471 1073.1407 1092.4979 1098.3623 1124.8531 1129.5563 1155.2010 1162.9143 1167.2883 1175.7651 1192.9578 1199.7327 1201.6983 1215.0789 1230.8563 1231.3607 1268.1426 1277.3837 1292.5317 1295.9625 1298.1495 1303.5400 1308.5306 1313.6766 1314.7782 1322.7189 1327.1071 1347.9869 1360.5560 1372.1883 1381.4552 1397.5561 1411.8922 1433.1413 1445.0919 1459.6726 1468.6178 1469.2991 1476.5229 1481.6043 1489.7999 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