Gaussian 09 GINC-KIMIK2075 CBGUSER 000129687 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.26070319999974 0 1 AuxInfo=1/0/N:28,27,26,25,23,18,15,16,21,22,6,7,8,9,17,10,20,12,5,19,14,24,13,11,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50FO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s4;s2s5;s11;s3s10;s13;s12;s12;s14;s14;s17;s19;s15;s16;s18s20;s1s21s22;s19;s20;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18657.inp" -scrdir="/scratch/" chk=000129687.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129687 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 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 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 0 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 (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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 24 11 13 8 9 10 6 7 11 29 8 30 31 9 32 33 34 35 36 37 13 38 39 12 15 16 14 17 18 21 40 22 41 19 42 23 43 20 25 23 26 24 44 24 45 46 27 47 28 48 28 49 50 1.3394 1.2289 1.2292 1.4696 1.4694 1.4628 1.5277 1.5274 1.4973 1.0936 1.5297 1.0972 1.0985 1.5297 1.0969 1.0984 1.0986 1.0942 1.0968 1.0981 1.5178 1.0962 1.0962 1.4902 1.3771 1.3773 1.4933 1.3759 1.3726 1.3948 1.0843 1.3948 1.0858 1.4044 1.0869 1.3952 1.0856 1.4152 1.4044 1.4044 1.4045 1.3949 1.0862 1.3949 1.0861 1.0881 1.3951 1.0881 1.3952 1.0881 1.3916 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 9 6 6 6 7 7 11 5 5 5 8 8 30 5 5 5 9 9 32 4 4 4 6 6 34 4 4 4 7 7 36 4 4 4 13 13 38 2 2 5 11 11 15 3 3 10 13 13 17 12 12 21 12 12 22 14 14 19 14 14 23 17 17 20 19 19 23 15 15 24 16 16 24 18 18 20 1 1 21 19 19 27 20 20 28 25 25 28 26 26 27 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 10 10 7 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 13 38 39 38 39 39 5 12 12 15 16 16 10 14 14 17 18 18 21 40 40 22 41 41 19 42 42 23 43 43 20 25 25 23 26 26 24 44 44 24 45 45 20 46 46 21 22 22 27 47 47 28 48 48 28 49 49 27 50 50 111.1598 110.463 110.4703 110.3627 109.5822 106.0564 110.2378 108.6715 111.8511 111.2687 109.8865 110.5919 109.57 109.1327 106.2602 111.259 109.9439 110.5213 109.5253 109.176 106.2858 111.1346 110.5289 112.7956 109.2434 106.2806 106.6476 111.1042 109.7759 110.9191 108.1088 109.5802 107.2342 109.0767 110.2225 110.4936 110.5463 107.2749 109.1838 120.883 120.0271 119.0899 118.7182 118.6977 122.5841 122.6392 118.9652 118.3956 118.5899 118.5454 122.8647 118.7113 123.4853 117.746 118.7118 122.0337 119.2538 119.2763 121.6596 119.0527 118.6295 122.1925 119.1771 119.2801 121.449 119.2709 119.2651 119.2778 121.4571 120.0027 120.0557 119.9389 119.993 120.0283 119.9787 120.6844 118.7917 120.5238 119.995 120.008 119.9971 120.6822 120.5551 118.7627 120.6759 120.5344 118.7897 120.0461 119.9451 120.0088 120.0471 119.9477 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 11 11 11 29 29 29 6 6 6 11 11 11 29 29 29 6 6 7 7 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 38 38 39 39 2 2 5 5 11 11 16 16 11 11 15 15 3 3 10 10 13 13 18 18 13 13 17 17 12 12 40 40 12 12 41 41 14 14 42 42 14 14 43 43 17 17 25 25 17 17 20 20 19 19 26 26 19 19 23 23 15 15 44 44 16 16 45 45 19 19 47 47 20 20 48 48 25 25 49 49 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 25 25 25 25 23 23 23 23 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 6 34 35 6 34 35 7 36 37 7 36 37 13 38 39 13 38 39 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 2 12 2 12 2 12 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 3 14 3 14 3 14 15 16 15 16 21 40 21 40 22 41 22 41 17 18 17 18 19 42 19 42 23 43 23 43 24 44 24 44 24 45 24 45 20 25 20 25 20 46 20 46 23 26 23 26 27 47 27 47 18 46 18 46 28 48 28 48 1 22 1 22 1 21 1 21 28 49 28 49 27 50 27 50 26 50 26 50 -59.1935 62.2773 -178.4345 177.8026 -60.7266 58.5616 59.2342 178.7602 -62.913 -177.766 -58.2401 60.0867 -60.0082 61.5354 -177.6989 176.5874 -61.869 58.8967 -52.3188 -173.855 69.1454 -173.8968 64.567 -52.4327 65.2082 -56.328 -173.3276 52.369 173.8814 -69.0951 173.5578 -64.9298 52.0936 -63.533 57.9794 175.0028 61.0409 -118.986 -60.6122 119.3609 178.3595 -1.6674 55.8995 -66.3199 178.9675 177.62 55.4006 -59.312 -66.412 171.3686 56.6561 -55.9994 -176.5156 66.9222 -177.7555 61.7283 -54.8339 66.2464 -54.2698 -170.832 -30.2667 149.7468 -151.6135 28.3999 89.4356 -90.551 149.9725 -30.0343 -30.0008 149.9924 179.9948 -2.8265 0.0019 177.1806 -179.9901 -0.2965 0.0029 179.6965 -149.948 30.0123 30.0391 -150.0006 179.9787 1.221 0.0202 -178.7375 -179.9603 0.3956 -0.0019 -179.6459 -0.006 179.3954 -177.3474 2.054 -0.0036 179.9336 -179.7058 0.2313 -0.0256 -179.9954 178.7648 -1.205 -0.0107 -179.9081 179.6443 -0.253 0.0135 179.9922 179.984 -0.0373 -179.9955 -0.0141 0.0346 -179.984 0.0047 179.9003 -179.9735 -0.0779 0.0154 -179.9858 179.9936 -0.0076 179.9777 0.0054 0.5756 -179.3967 -179.9728 -0.0006 0.09 -179.9377 -0.0093 179.9897 -179.9911 0.0079 0.0101 -179.9998 -179.9887 0.0014 -0.0133 179.9967 179.9877 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 16605 LenP2D= 50944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.23D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00330 0.00623 0.00656 0.00717 0.00881 0.01016 0.01284 0.01810 0.01921 0.01978 0.01997 0.02000 0.02008 0.02085 0.02090 0.02092 0.02095 0.02137 0.02150 0.02158 0.02161 0.02165 0.02168 0.02170 0.02182 0.02205 0.02228 0.02270 0.02277 0.02293 0.02336 0.02348 0.02371 0.03185 0.03242 0.03828 0.03993 0.04424 0.04637 0.04843 0.04984 0.05074 0.05576 0.05798 0.05939 0.06318 0.06445 0.07598 0.07999 0.08051 0.08888 0.09130 0.09228 0.09537 0.10387 0.12280 0.13488 0.13929 0.14895 0.15958 0.15995 0.15996 0.16000 0.16000 0.16000 0.16001 0.16011 0.16020 0.16057 0.16091 0.16568 0.18706 0.20503 0.21858 0.22000 0.22026 0.22298 0.22691 0.23452 0.23739 0.24364 0.24430 0.24726 0.24865 0.24981 0.25005 0.26120 0.26539 0.27962 0.28186 0.28685 0.28944 0.29640 0.31663 0.32228 0.32735 0.33372 0.33855 0.33885 0.33901 0.33955 0.33997 0.34027 0.34055 0.34091 0.34310 0.34443 0.34623 0.35029 0.35035 0.35043 0.35126 0.35248 0.35261 0.35265 0.35276 0.35316 0.35343 0.35433 0.35456 0.35852 0.38756 0.40563 0.41371 0.41558 0.42052 0.42529 0.43822 0.44366 0.45037 0.45791 0.45953 0.46287 0.46442 0.46561 0.47032 0.48738 0.48829 0.51075 0.52745 0.54912 0.89425 0.91353 RFO step: Lambda=-2.26676803D-07. 1 2 3 0.00157314 0.00000131 0.00000000 0.00000048 0.00000016 0.00000016 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 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 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2.84886 2.68714 2.68902 2.84280 2.65465 2.72040 2.66514 2.06746 2.65802 2.06843 2.70430 2.07129 2.62768 2.06833 2.73984 2.71230 2.71440 2.70716 2.65671 2.06654 2.66019 2.06669 2.07186 2.63882 2.07259 2.64124 2.07193 2.70604 2.06970 2.07017 1.94754 1.98630 1.95850 1.90202 1.92105 1.87871 1.95506 1.89761 1.90768 1.93075 1.93859 1.90234 1.90889 1.89890 1.88333 1.93569 1.92445 1.90331 1.91297 1.91448 1.87181 1.93504 1.93275 1.89077 1.90689 1.90736 1.89028 1.93956 1.89391 1.94074 1.90802 1.90821 1.87188 2.00688 1.96854 1.88966 1.87017 1.87329 1.84657 2.10600 2.08954 2.08723 2.15123 2.05720 2.07475 2.12728 2.10094 2.05495 2.14954 2.05347 2.08017 2.10964 2.10391 2.06962 2.11487 2.05700 2.11131 2.11612 2.10932 2.05774 2.10804 2.05107 2.12407 2.07905 2.12668 2.07746 2.07194 2.07683 2.13441 2.06202 2.12727 2.09390 2.05876 2.12916 2.09526 2.11104 2.09835 2.07380 2.06755 2.06930 2.14633 2.10688 2.07673 2.09958 2.10672 2.07589 2.10057 2.09787 2.09862 2.08669 2.10061 2.09695 2.08563 -1.02912 1.09060 -3.12198 3.01586 -1.14760 0.92301 1.02534 3.12376 -1.10467 -3.00489 -0.90648 1.14828 -1.19384 0.95777 2.99502 2.85677 -1.27480 0.76244 -0.95721 -3.08051 1.12993 -3.10760 1.05229 -1.02046 1.09790 -1.02540 -3.09814 0.95367 3.07590 -1.15642 3.08362 -1.07734 0.97353 -1.08947 1.03276 3.08363 1.75006 -1.36068 -0.36898 2.80347 -2.47324 0.69921 0.99810 -1.13675 3.08102 3.13880 1.00395 -1.06147 -1.09111 3.05722 0.99180 -0.99488 -3.08491 1.15394 -3.12382 1.06933 -0.97501 1.10860 -0.98144 -3.02578 0.08241 -3.06482 -2.12076 1.01520 2.18574 -0.96148 3.07925 -0.05773 -0.09290 3.05330 -3.13486 0.00019 0.00208 3.13713 3.13639 -0.00374 -0.00080 -3.14093 3.11512 -0.03105 -0.02093 3.11609 3.13464 -0.00955 -0.00231 3.13668 -3.13491 0.00379 0.00230 3.14100 -0.00198 3.13888 -3.13716 0.00370 -0.00051 3.14113 3.13957 -0.00197 0.00134 -3.14104 -3.13772 0.00308 -0.00131 3.13917 -3.13988 0.00060 -0.00031 -3.14155 -3.14114 0.00080 3.14142 0.00084 -0.00096 -3.14154 0.00031 -3.14018 3.14155 0.00105 -0.00030 3.14100 -3.14154 -0.00023 -3.14147 0.00062 0.00084 -3.14025 -3.14048 0.00061 0.00106 -3.14103 0.00060 -3.14090 3.14117 -0.00034 -0.00007 3.14132 -3.14137 0.00002 -0.00008 -3.14146 3.14142 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.006655 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.424272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 24 11 13 8 9 10 6 7 11 29 8 30 31 9 32 33 34 35 36 37 13 38 39 12 15 16 14 17 18 21 40 22 41 19 42 23 43 20 25 23 26 24 44 24 45 46 27 47 28 48 28 49 50 1.4064 1.2677 1.2642 1.4823 1.4836 1.4656 1.5627 1.5447 1.5326 1.1104 1.54 1.1061 1.1056 1.54 1.1064 1.1035 1.1252 1.1014 1.1065 1.1245 1.5407 1.1257 1.1082 1.5076 1.4219 1.423 1.5044 1.4048 1.4395 1.4104 1.0941 1.4066 1.0946 1.4311 1.0961 1.3905 1.0945 1.4499 1.4353 1.4364 1.4326 1.4059 1.0936 1.4077 1.0936 1.0964 1.3964 1.0968 1.3977 1.0964 1.432 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 6 6 6 7 7 11 5 5 5 8 8 30 5 5 5 9 9 32 4 4 4 6 6 34 4 4 4 7 7 36 4 4 4 13 13 38 2 2 5 11 11 15 3 3 10 13 13 17 12 12 21 12 12 22 14 14 19 14 14 23 17 17 20 19 19 23 15 15 24 16 16 24 18 18 20 1 1 21 19 19 27 20 20 28 25 25 28 26 26 27 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 10 10 7 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 13 38 39 38 39 39 5 12 12 15 16 16 10 14 14 17 18 18 21 40 40 22 41 41 19 42 42 23 43 43 20 25 25 23 26 26 24 44 44 24 45 45 20 46 46 21 22 22 27 47 47 28 48 48 28 49 49 27 50 50 111.584 113.8114 112.1945 108.9805 110.0367 107.6214 112.0335 108.7313 109.3273 110.6214 111.0627 109.0077 109.3688 108.7915 107.9184 110.8944 110.262 109.0461 109.6057 109.7031 107.2543 110.8722 110.7354 108.3379 109.2428 109.2922 108.3068 111.1392 108.5142 111.1906 109.3148 109.3329 107.251 115.0101 112.7814 108.2715 107.1557 107.3178 105.7889 120.6782 119.7167 119.5813 123.2712 117.8556 118.8728 121.8972 120.3667 117.7354 123.1691 117.6457 119.1847 120.8729 120.557 118.5691 121.1756 117.8592 120.9652 121.2445 120.8584 117.897 120.7849 117.5191 121.6958 119.1208 121.8503 119.0289 118.7125 118.9921 122.2953 118.147 121.8802 119.9728 117.956 121.9868 120.0572 120.9525 120.227 118.8205 118.4603 118.5641 122.9756 120.7163 118.9886 120.295 120.7074 118.9392 120.3533 120.1993 120.239 119.5618 120.3559 120.1433 119.5008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 11 11 11 29 29 29 6 6 6 11 11 11 29 29 29 6 6 7 7 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 38 38 39 39 2 2 5 5 11 11 16 16 11 11 15 15 3 3 10 10 13 13 18 18 13 13 17 17 12 12 40 40 12 12 41 41 14 14 42 42 14 14 43 43 17 17 25 25 17 17 20 20 19 19 26 26 19 19 23 23 15 15 44 44 16 16 45 45 19 19 47 47 20 20 48 48 25 25 49 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 25 25 25 25 23 23 23 23 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 6 34 35 6 34 35 7 36 37 7 36 37 13 38 39 13 38 39 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 2 12 2 12 2 12 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 3 14 3 14 3 14 15 16 15 16 21 40 21 40 22 41 22 41 17 18 17 18 19 42 19 42 23 43 23 43 24 44 24 44 24 45 24 45 20 25 20 25 20 46 20 46 23 26 23 26 27 47 27 47 18 46 18 46 28 48 28 48 1 22 1 22 1 21 1 21 28 49 28 49 27 50 27 50 26 50 26 -58.9449 62.4882 -178.8716 172.8404 -65.7266 52.9136 58.7372 178.966 -63.3076 -172.1895 -51.9607 65.7657 -68.3819 54.9136 171.6219 163.7167 -72.9878 43.7205 -54.8616 -176.5058 64.7194 -178.0719 60.2839 -58.4909 62.8849 -58.7592 -177.534 54.6573 176.2435 -66.2445 176.6672 -61.7465 55.7654 -62.3861 59.2002 176.7121 100.2664 -77.9498 -21.1378 160.646 -141.7394 40.0444 57.1836 -65.1228 176.5389 179.8207 57.5143 -60.8241 -62.5275 175.1661 56.8278 -57.0077 -176.7613 66.1102 -178.9782 61.2682 -55.8603 63.505 -56.2485 -173.3771 4.7263 -175.5739 -121.5155 58.1844 125.2472 -55.053 176.3831 -3.3819 -5.3834 174.8517 -179.6311 -0.0083 0.1316 179.7544 179.7269 -0.1916 -0.0487 -179.9672 178.3955 -1.8752 -1.3092 178.4202 179.6068 -0.5387 -0.1186 179.7359 -179.6213 0.2261 0.1192 179.9666 -0.1243 179.8238 -179.7544 0.1936 -0.0373 179.973 179.8787 -0.111 0.0699 -179.9831 -179.7887 0.1583 -0.0709 179.8638 -179.9119 0.0228 -0.0193 -180.0028 -179.9677 0.0487 179.9975 0.0516 -0.0555 -180.0015 0.0209 -179.9147 180.0039 0.0682 -0.0208 179.9651 -180.0037 -0.0178 -179.9967 0.0352 0.0542 -179.9139 -179.9232 0.0448 0.0667 -179.9653 0.0333 -179.9639 179.9786 -0.0186 -0.0018 179.9847 -179.9875 -0.0011 -0.0042 -179.9907 179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.284664 8.838835 5.412120 5.808411 8.114355 6.086491 9.323832 10.270580 10.655227 11.084758 3.086412 1.788406 0.000000 8.159686 2.934087 6.179128 3.445202 2.189513 3.500955 1.106411 3.929357 2.176928 4.614039 2.821964 4.123003 5.921209 7.174288 4.758923 5.133348 7.411708 8.399386 8.782334 9.811945 6.111663 6.408579 9.605614 6.788069 9.334066 11.162281 10.718453 11.565563 2.506815 4.365073 3.816151 0.000000 8.455259 2.584815 5.043042 2.774793 2.171700 2.802265 1.103498 3.345997 2.176008 4.083744 2.754626 4.249554 5.055560 6.415110 5.072112 5.168099 6.936381 7.457944 8.328586 9.157069 6.460239 6.534277 8.736387 7.049680 9.104842 10.547032 10.471201 11.131953 3.081883 3.822146 2.612565 1.779364 0.000000 8.003667 5.205034 3.786030 2.155034 2.831563 2.186245 3.355700 1.125176 2.748987 2.803178 4.238897 4.831986 3.627007 4.850084 4.469291 6.217763 5.344164 5.907907 6.698770 7.502664 5.626505 7.105950 7.127052 6.820780 7.509706 8.873297 8.849425 9.463717 2.603811 2.492866 3.094974 4.168068 4.043893 0.000000 8.624902 5.434584 2.328294 2.106530 3.504022 2.169170 3.918224 1.101381 3.393944 2.656912 4.697059 5.397006 2.721146 4.097790 5.281894 6.622238 5.022873 4.847437 6.359255 6.865607 6.412411 7.562439 6.182306 7.438335 7.443125 8.275807 8.726391 9.095931 3.797012 2.503608 2.468409 4.963770 4.147590 1.804873 0.000000 10.095891 4.897374 4.589831 2.113744 3.495402 3.919229 2.173212 3.399710 1.106457 2.625486 4.714920 6.054910 3.982652 4.992430 6.451119 7.217471 5.076903 6.284928 6.397964 7.455648 7.845602 8.490393 7.372835 8.728492 6.941898 8.767397 8.310406 9.138291 3.803745 4.967406 4.126312 2.513129 2.480588 3.751231 4.207338 0.000000 9.005130 4.874628 4.889434 2.161399 2.834638 3.369745 2.186873 2.762566 1.124467 2.782917 4.259674 5.297234 4.279527 5.334977 5.336803 6.619766 5.370279 6.682341 6.715711 7.834648 6.655896 7.730237 7.785101 7.709868 7.203601 9.152177 8.594398 9.482540 2.621249 4.189649 4.039824 2.486983 3.100468 2.580373 3.758370 1.796278 0.000000 10.575292 6.853825 3.157785 2.166375 4.676070 4.213024 4.291979 2.747382 2.862068 1.125748 6.192922 7.130385 2.159729 2.835488 6.962343 8.492310 2.885689 4.192732 4.245318 5.256891 8.181353 9.526706 5.203415 9.355603 4.963947 6.591810 6.335039 7.043131 4.608750 4.873162 4.707553 4.989188 4.800340 2.613222 2.976852 3.159234 2.739600 0.000000 11.316947 6.609665 3.166467 2.096363 4.868821 4.585131 3.980951 3.403773 2.557070 1.108223 6.267224 7.478661 2.149089 2.808442 7.640637 8.730574 2.859650 4.158727 4.211809 5.216895 8.977515 9.927458 5.163317 10.001822 4.935335 6.549773 6.302156 7.003900 5.108787 5.505255 4.748113 4.624030 4.171686 3.742881 3.699684 2.246694 2.948208 1.781680 0.000000 4.571791 4.076396 6.864959 4.976629 2.700035 3.046937 4.151851 3.907502 4.797279 6.130564 2.823283 2.191080 7.010249 8.347242 1.094097 3.448536 8.867538 9.325300 10.231220 11.044491 2.159188 3.932076 10.598648 3.403729 10.968161 12.416308 12.318066 12.991970 2.101941 2.507919 3.938291 4.468610 4.862425 3.546479 4.583999 5.859422 4.563701 6.049220 6.882286 0.000000 4.595210 2.430447 8.723672 6.924951 4.188182 4.869048 5.072957 6.374688 6.526899 8.386943 2.664108 2.163044 9.157378 10.653378 3.430322 1.094561 11.371732 11.505851 12.801398 13.517338 3.927212 2.181936 12.882714 3.417093 13.659087 14.947682 15.041721 15.646693 4.652104 4.752371 4.792383 5.106017 4.987254 6.730696 6.988579 7.228927 6.892391 8.825359 8.846585 4.340446 0.000000 12.911269 8.812764 4.060577 4.066765 6.832314 6.399876 6.136530 4.956339 4.619758 2.634130 8.319738 9.376751 2.808196 2.180441 9.283718 10.708768 1.096075 3.457335 2.171908 3.466498 10.516088 11.801895 3.932368 11.681290 2.712902 4.652498 4.103513 4.902288 6.835964 7.122597 6.699209 6.710508 6.462183 4.943274 4.969781 4.379330 4.583313 2.338099 2.330444 8.377524 10.948477 0.000000 13.079065 9.305170 2.440197 5.089956 7.728271 6.538350 7.477889 5.378643 6.452468 4.199670 8.915625 9.834277 2.667999 2.174002 9.846968 10.951932 3.427205 1.094520 3.943091 3.463037 10.950236 11.959706 2.175036 11.928255 5.378307 4.683632 6.200379 5.908611 8.129284 6.987866 6.332321 8.461260 7.349338 5.907573 4.573825 6.536421 6.943579 4.623799 4.592867 9.149117 11.119907 4.341804 0.000000 2.638295 5.850603 9.005929 7.424537 5.120122 5.325540 6.591474 6.221850 7.307275 8.520606 4.768134 3.464659 9.268262 10.563214 2.194142 3.926230 11.121397 11.428602 12.435181 13.178118 1.093576 3.452421 12.677959 2.169899 13.172444 14.517471 14.481594 15.115395 4.577659 4.499038 6.061773 6.797579 7.221900 5.797834 6.688913 8.364766 7.014231 8.352483 9.335383 2.511373 5.020584 10.676791 11.172512 0.000000 2.643761 4.880053 10.515938 8.875422 6.063631 6.563638 7.235881 8.027075 8.570373 10.289906 4.701890 3.466097 11.007234 12.490582 3.931388 2.191872 13.229884 13.291810 14.647872 15.334580 3.452791 1.093645 14.665076 2.172556 15.509983 16.758331 16.884213 17.474682 6.200153 6.062466 6.673288 7.261463 7.337311 8.164261 8.539466 9.404433 8.735740 10.561750 10.892406 5.025257 2.549112 12.819003 12.859621 4.337795 0.000000 15.434490 11.688874 4.859488 7.213042 10.016830 8.918754 9.640371 7.630577 8.434342 6.036740 11.291401 12.230082 4.679852 3.456634 12.167572 13.397437 3.932807 2.161149 3.473647 2.187154 13.257289 14.401555 1.096384 14.306318 4.669203 2.741784 4.928386 4.132897 10.315615 9.373888 8.791805 10.536836 9.568453 7.982502 6.897353 8.350214 8.786962 6.216354 6.174134 11.388555 13.582160 5.028734 2.517582 13.394111 15.326265 0.000000 15.122972 11.124283 6.383987 6.494625 9.141210 8.825361 8.363791 7.373992 6.831201 5.096982 10.639071 11.681654 5.182443 4.133753 11.517354 13.035299 2.734029 4.922752 2.188315 3.477210 12.709374 14.109397 4.667998 13.927052 1.096767 3.937496 2.167501 3.449834 9.029715 9.521197 9.168558 8.772222 8.732021 7.215959 7.392173 6.435689 6.624810 4.656562 4.637129 10.560202 13.289794 2.480980 5.994098 12.783672 15.142117 5.623811 0.000000 17.349830 13.539595 6.937895 8.830171 11.733925 10.813001 11.209363 9.401212 9.837566 7.462598 13.116237 14.097381 6.408020 4.937250 13.967744 15.344412 4.664980 4.126666 3.474135 2.185060 15.077699 16.369781 2.742407 16.214663 3.937152 1.096422 3.452250 2.168975 11.901959 11.325683 10.814649 11.973783 11.246800 9.574523 8.823496 9.604626 10.018826 7.418021 7.373608 13.097619 15.555406 5.610261 4.853126 15.147409 17.340666 2.513889 5.033919 0.000000 17.494903 13.567932 8.306904 8.874082 11.597920 11.184530 10.831008 9.701640 9.303168 7.434701 13.095817 14.128037 7.225403 5.909458 13.929046 15.482758 4.667452 6.195824 3.455629 3.948066 15.087539 16.543008 5.384135 16.327289 2.165640 3.440265 1.095245 2.190353 11.496811 11.836675 11.475974 11.254877 11.142384 9.556058 9.581241 8.877001 9.123549 7.030328 7.000639 12.954298 15.738152 4.809138 7.277763 15.108245 17.578745 6.005829 2.501258 4.348708 0.000000 18.496791 14.621661 8.524779 9.828189 12.708273 12.023026 12.045126 10.539195 10.561177 8.371751 14.171931 15.187331 7.699401 6.208575 15.005307 16.504328 5.376180 5.897588 3.945259 3.453582 16.138487 17.550650 4.675273 17.348323 3.437526 2.165964 2.189894 1.095492 12.734146 12.603939 12.169351 12.641081 12.214936 10.538654 10.166885 10.205368 10.555144 8.127131 8.086752 14.062331 16.741448 5.979215 6.839389 16.161153 18.564018 4.840610 4.346557 2.501857 2.511785 0.000000 0.5842390 0.0447936 0.0442278 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= 292 292 294 295 295 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 16156 LenP2D= 49556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.50D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 293 293 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1230.71158620788 -1230.86281382085 -0.151227612971 -1231.00067117027 -0.137857349417 -1228.68597815919 2.314693011080 -1230.85367889732 -2.167700738133 -1231.11701131140 -0.263332414079 -1231.16494945575 -0.047938144351 -1231.16949802260 -0.004548566855 -1231.17011940743 -0.000621384831 -1231.17028346252 -0.000164055081 -1231.17028752841 -0.000004065898 -1231.17040162259 -0.000114094175 -1231.17041490657 -0.000013283985 -1231.17040943554 0.000005471033 -1231.17041581667 -0.000006381131 -1231.17041606610 -0.000000249429 -1231.17041606946 -0.000000003356 -1231.17041606953 -0.000000000071 -1231.17041606959 -0.000000000060 -1231.17041606956 0.000000000031 -1231.17041607 20 1.227112498474e+03 -7.493658023520e+03 2.724218773183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22955639e+00 2.05944432e+00 -6.16631668e-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 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035580727 0.032131311 0.004714409 0.007921570 -0.053992490 0.008437556 0.015973575 -0.037851455 0.023696085 -0.001003118 -0.006001520 -0.003663041 -0.008237885 0.002467591 -0.001470273 -0.004717757 -0.006117497 0.006230832 -0.003340637 -0.004395221 -0.007628389 0.012260873 -0.004606852 0.007188826 0.006178109 -0.010447372 0.000151847 0.008890206 -0.008393835 0.006467083 0.004699637 0.035868507 -0.004270243 -0.037419039 -0.025376902 -0.003639125 -0.023690633 0.021723284 -0.010948073 0.038916442 -0.009603308 -0.037308883 0.009243986 0.025968172 -0.010225037 0.023756680 0.000131133 0.013930931 -0.002573254 0.004991970 -0.007990533 -0.029255048 0.005973494 0.043377209 0.002355147 0.000040335 -0.014075971 -0.006016208 0.000678769 0.011337077 0.001394977 0.016215890 -0.010555132 0.013465475 -0.004600410 0.011604565 0.015070818 -0.013070492 0.015807303 -0.032148565 -0.027899211 -0.004301401 -0.013945312 0.011739505 -0.014400409 -0.019214902 0.011476335 0.002388808 0.010261940 0.000087286 -0.024672762 -0.008590606 -0.000879412 0.024658982 0.002176339 0.008289243 -0.001376644 0.000585500 0.004546338 0.005629690 0.000691055 -0.004789107 -0.002437808 0.003205301 0.003292559 -0.006382634 0.000221910 -0.004103677 0.003529120 -0.001164990 0.016577743 -0.001466363 -0.007081075 -0.004582206 -0.001054987 -0.004720283 -0.003056550 -0.004268236 -0.000796610 0.016267947 -0.002478800 -0.006832980 0.013173569 -0.003146509 0.000045499 -0.001918288 -0.008678022 -0.006288715 -0.001080753 -0.001738530 -0.003153356 -0.005833886 0.000051109 0.002836370 0.000526860 -0.004783267 0.005443787 -0.004868874 0.000256893 0.001856431 0.005832626 -0.002641258 0.005571143 0.000696660 0.003618250 -0.003913012 0.001745109 0.004354363 0.003803929 -0.001345640 -0.004680519 0.000006352 -0.001447496 0.005877233 -0.002845436 0.002976662 -0.004764319 -0.005464360 0.002843558 0.001738997 0.053992490 0.013713578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.20932504341 -1231.21003745176 -0.000712408351 -1231.21003548790 0.000001963864 -1231.21004087460 -0.000005386708 -1231.21008961072 -0.000048736118 -1231.21009673787 -0.000007127152 -1231.21009147245 0.000005265422 -1231.21009843900 -0.000006966553 -1231.21009864901 -0.000000210009 -1231.21009864989 -0.000000000874 -1231.21009864990 -0.000000000014 -1231.21009865002 -0.000000000117 -1231.21009865 12 1.225050233197e+03 -7.383584320621e+03 2.670513661311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.933053 -9.932552 -9.932087 -9.931271 -9.929185 -9.928433 -9.928371 -9.923075 -9.922681 -9.922305 -9.921569 -9.920295 -9.918851 -9.916825 -9.915614 -9.914683 -9.900716 -9.891523 -1.114834 -0.954132 -0.949920 -0.849638 -0.810143 -0.805116 -0.763049 -0.742240 -0.719096 -0.707162 -0.705001 -0.695379 -0.683697 -0.674104 -0.655746 -0.607604 -0.588884 -0.581627 -0.572306 -0.568281 -0.559794 -0.552625 -0.519248 -0.506339 -0.495502 -0.486772 -0.474992 -0.463015 -0.456298 -0.449327 -0.440398 -0.435665 -0.426387 -0.417784 -0.414861 -0.407042 -0.404385 -0.402286 -0.402071 -0.395086 -0.388294 -0.386011 -0.382828 -0.376144 -0.370865 -0.365848 -0.361953 -0.357860 -0.350315 -0.348241 -0.344770 -0.340506 -0.331906 -0.324286 -0.315673 -0.314794 -0.312550 -0.306734 -0.303235 -0.299056 -0.296652 -0.285910 -0.276814 -0.271545 -0.253276 -0.237139 -0.235879 -0.211578 -0.207413 -0.202673 -0.168858 -0.105298 -0.099766 -0.073251 -0.062542 -0.035212 -0.017570 -0.013864 0.038014 0.050873 0.066208 0.074684 0.081417 0.089798 0.091838 0.095692 0.103927 0.108012 0.108543 0.112419 0.115985 0.118435 0.120798 0.125492 0.130404 0.134541 0.137610 0.145061 0.146765 0.151607 0.155215 0.161273 0.169363 0.170594 0.175723 0.177520 0.180967 0.185503 0.192214 0.195481 0.199645 0.201951 0.208045 0.209283 0.217337 0.219963 0.225901 0.227002 0.236596 0.242820 0.250191 0.252120 0.253840 0.260304 0.262583 0.269733 0.274317 0.278679 0.284714 0.286892 0.291345 0.294135 0.296243 0.300050 0.308313 0.314987 0.321154 0.327534 0.328041 0.333902 0.337371 0.340269 0.343671 0.347270 0.350252 0.351819 0.354934 0.356226 0.358589 0.361668 0.366636 0.368362 0.372802 0.374947 0.378134 0.380644 0.387144 0.392679 0.392761 0.398234 0.400801 0.406720 0.408231 0.411557 0.416134 0.417636 0.423379 0.432653 0.438035 0.449539 0.450174 0.460701 0.469857 0.476409 0.481074 0.483608 0.488699 0.495564 0.502709 0.508061 0.513928 0.517121 0.520588 0.536427 0.543958 0.550960 0.559796 0.566209 0.582755 0.592330 0.600263 0.604172 0.613944 0.622499 0.629221 0.635319 0.643791 0.664515 0.667616 0.689180 0.706130 0.726697 0.736465 0.741774 0.760962 0.763243 0.787810 0.801019 0.812781 0.818023 0.837354 0.841313 0.859364 0.865802 0.873340 0.879864 0.885980 0.891319 0.891824 0.910032 0.923965 0.938588 0.944168 0.950840 0.954291 0.961662 0.963265 0.970279 0.976068 0.983556 0.989264 1.004661 1.030314 1.033036 1.041705 1.049042 1.055504 1.073226 1.091173 1.115569 1.125845 1.136787 1.148299 1.159740 1.166515 1.179146 1.187460 1.191686 1.193528 1.211481 1.215760 1.230442 1.243160 1.260790 1.284029 1.287605 1.341668 1.358267 1.412134 1.429227 1.448288 1.455835 1.465139 1.507844 1.620250 1.675346 1.694883 1.917438 22.277276 22.302208 22.454836 22.464436 22.512135 22.526602 22.545242 22.555003 22.564267 22.569330 22.593384 22.606134 22.638739 22.640170 22.669043 22.673360 22.677044 22.681562 22.689187 22.705834 22.747689 22.754953 22.757188 22.783377 31.567707 41.542375 41.549172 52.977555 37.167837 29.116913 29.116934 22.048424 15.957537 15.955358 15.955179 15.955817 15.954355 15.954156 15.953333 15.953522 15.953398 15.954173 15.953004 15.954407 15.953128 15.958089 15.955751 15.954103 15.955953 15.954457 15.953945 15.957632 15.954123 15.956556 15.956820 15.956530 3.670159 2.609894 2.608996 1.736729 1.488533 1.571624 1.535313 1.473545 1.593016 1.707847 1.678133 1.666193 1.445787 1.605244 1.640831 1.694127 1.626449 1.548957 1.578929 1.428696 1.580473 1.381860 1.427580 1.509683 1.516030 1.903891 1.118081 1.296488 1.414278 1.499724 1.482921 1.458066 1.096707 1.328940 1.282935 1.358937 1.986582 1.209255 1.480932 1.254570 1.470335 1.302491 1.291635 1.538665 1.589970 1.492337 1.070176 1.819747 1.483579 1.735586 2.081202 1.440920 1.429794 1.479176 1.836328 1.814079 1.670369 1.217975 1.437373 1.509253 1.339663 1.296854 1.446592 1.112566 1.154727 1.720442 1.298171 1.236314 2.339593 2.325078 1.675758 1.680615 1.871629 1.466042 1.398169 1.559500 1.513923 1.888796 2.372290 1.732248 1.236820 1.383598 1.479850 1.611476 1.212344 1.261179 1.388541 1.351129 1.246123 1.274066 1.282281 1.670739 1.138956 1.223058 1.292558 1.330259 1.262357 1.243905 1.344538 1.449346 1.312179 1.464743 1.432465 1.398226 1.435455 1.291268 1.406515 1.413075 1.365707 1.379043 1.588125 1.222349 1.502075 1.328566 1.259539 1.298598 1.450596 1.390361 1.587948 1.639982 1.692098 1.375988 1.391124 1.490532 1.504554 1.774282 1.602000 1.586656 1.474003 1.292079 1.330348 1.452354 1.612558 1.750854 1.714648 1.726914 1.600219 1.448442 1.618186 1.661511 1.557988 1.713963 1.919095 1.758003 1.610744 1.785360 1.659393 1.646779 1.868743 1.746765 1.764331 1.734967 1.981437 1.836795 1.795433 1.624325 1.692363 1.832771 1.805168 1.920683 1.979997 2.025800 2.273869 1.579079 2.100570 2.202313 2.052472 2.275848 2.292611 2.266888 2.238405 2.050297 1.939050 2.045425 2.354650 1.955371 1.699620 1.678997 2.031367 1.805952 2.054020 2.597133 2.283992 1.539345 2.228655 2.386675 2.431023 2.451316 2.178633 2.327269 2.601066 2.790772 2.664917 2.137310 3.249262 2.140203 2.356000 2.583442 2.465320 2.426496 2.495186 2.290015 2.384142 2.387602 2.188167 2.048930 2.404899 2.380657 2.501067 2.299504 2.455552 2.558217 2.602265 2.827097 2.705253 2.746756 3.263449 2.743402 2.775443 2.738106 2.930547 2.886530 2.940903 2.994351 2.878601 2.881176 2.895595 2.993283 2.941548 2.885156 2.949014 2.973094 3.016008 3.004591 2.991523 2.867220 2.713244 2.914310 3.009251 3.048219 2.836695 2.721437 2.758897 2.828334 2.749460 2.718355 2.840139 2.863056 2.786096 2.808103 2.731087 2.804397 2.813005 2.783078 2.708653 2.771395 2.823609 2.791890 2.980796 2.890091 2.936353 2.929613 2.960665 2.988362 4.117731 5.081273 5.108668 6.415284 57.410274 57.407833 57.409987 57.411339 57.413551 57.408294 57.407239 57.400693 57.402764 57.403838 57.410823 57.402488 57.402870 57.399244 57.395118 57.402141 57.391211 57.387082 57.391261 57.389519 57.394928 57.392369 57.381960 57.378600 80.071411 105.844477 105.843922 135.435058 1.225050233197D+03 PT16403.500S Wed Jul 5 08:11:20 2017 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 F 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 C H H H H H H H H H H H H H H H H H H H H H H -0.162903 -0.176597 -0.159914 -0.016576 -0.155764 -0.483672 -0.466086 -0.393501 -0.401672 -0.469395 0.034016 0.399449 0.024514 0.398567 -0.363382 -0.361688 -0.562850 -0.439097 0.394189 0.391008 -0.413891 -0.387351 -0.438764 0.319757 -0.439805 -0.420286 -0.251054 -0.244704 0.233327 0.200853 0.261259 0.197955 0.260899 0.174139 0.254135 0.225855 0.172096 0.220980 0.247425 0.251446 0.281702 0.256337 0.277952 0.258049 0.261132 0.246325 0.243756 0.246813 0.237401 0.237614 0.00000 -9.99343 -9.98976 -9.93796 -9.93670 -9.93322 -9.93305 -9.93255 -9.93209 -9.93127 -9.92918 -9.92843 -9.92837 -9.92308 -9.92268 -9.92230 -9.92157 -9.92029 -9.91885 -9.91683 -9.91561 -9.91468 -9.90072 -9.89152 -1.11483 -0.95413 -0.94992 -0.84964 -0.81014 -0.80512 -0.76305 -0.74224 -0.71910 -0.70716 -0.70500 -0.69538 -0.68370 -0.67410 -0.65575 -0.60760 -0.58888 -0.58163 -0.57231 -0.56828 -0.55979 -0.55262 -0.51925 -0.50634 -0.49550 -0.48677 -0.47499 -0.46302 -0.45630 -0.44933 -0.44040 -0.43566 -0.42639 -0.41778 -0.41486 -0.40704 -0.40438 -0.40229 -0.40207 -0.39509 -0.38829 -0.38601 -0.38283 -0.37614 -0.37086 -0.36585 -0.36195 -0.35786 -0.35031 -0.34824 -0.34477 -0.34051 -0.33191 -0.32429 -0.31567 -0.31479 -0.31255 -0.30673 -0.30323 -0.29906 -0.29665 -0.28591 -0.27681 -0.27154 -0.25328 -0.23714 -0.23588 -0.21158 -0.20741 -0.20267 -0.16886 -0.10530 -0.09977 -0.07325 -0.06254 -0.03521 -0.01757 -0.01386 0.03801 0.05087 0.06621 0.07468 0.08142 0.08980 0.09184 0.09569 0.10393 0.10801 0.10854 0.11242 0.11599 0.11844 0.12080 0.12549 0.13040 0.13454 0.13761 0.14506 0.14676 0.15161 0.15522 0.16127 0.16936 0.17059 0.17572 0.17752 0.18097 0.18550 0.19221 0.19548 0.19965 0.20195 0.20804 0.20928 0.21734 0.21996 0.22590 0.22700 0.23660 0.24282 0.25019 0.25212 0.25384 0.26030 0.26258 0.26973 0.27432 0.27868 0.28471 0.28689 0.29135 0.29413 0.29624 0.30005 0.30831 0.31499 0.32115 0.32753 0.32804 0.33390 0.33737 0.34027 0.34367 0.34727 0.35025 0.35182 0.35493 0.35623 0.35859 0.36167 0.36664 0.36836 0.37280 0.37495 0.37813 0.38064 0.38714 0.39268 0.39276 0.39823 0.40080 0.40672 0.40823 0.41156 0.41613 0.41764 0.42338 0.43265 0.43804 0.44954 0.45017 0.46070 0.46986 0.47641 0.48107 0.48361 0.48870 0.49556 0.50271 0.50806 0.51393 0.51712 0.52059 0.53643 0.54396 0.55096 0.55980 0.56621 0.58275 0.59233 0.60026 0.60417 0.61394 0.62250 0.62922 0.63532 0.64379 0.66452 0.66762 0.68918 0.70613 0.72670 0.73647 0.74177 0.76096 0.76324 0.78781 0.80102 0.81278 0.81802 0.83735 0.84131 0.85936 0.86580 0.87334 0.87986 0.88598 0.89132 0.89182 0.91003 0.92397 0.93859 0.94417 0.95084 0.95429 0.96166 0.96327 0.97028 0.97607 0.98356 0.98926 1.00466 1.03031 1.03304 1.04171 1.04904 1.05550 1.07323 1.09117 1.11557 1.12585 1.13679 1.14830 1.15974 1.16652 1.17915 1.18746 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13099 0.86132 1.02655 0.91639 1.22059 1.33716 1.35781 0.40218 0.45593 0.48804 1.13254 0.85915 0.97614 0.86675 1.32149 1.05565 0.98781 0.43619 0.21935 0.35512 1.13254 0.85914 0.97677 0.86938 1.28768 0.96382 1.11238 0.39681 0.33370 0.27395 1.15936 0.83086 0.82793 0.76394 0.88767 1.18465 0.94760 0.03418 0.33848 0.07781 1.17429 0.81402 0.72148 0.60067 0.85927 0.90525 0.87089 0.05898 0.11383 0.03715 1.17429 0.81413 0.72318 0.65442 0.86669 0.93213 0.85944 0.09075 0.22410 0.12023 1.17426 0.81415 0.72132 0.65252 0.85384 0.91244 0.90402 0.05872 0.16980 0.18282 1.17432 0.81416 0.72882 0.64957 0.86664 0.86323 0.90520 0.06439 0.13873 0.17571 1.17434 0.81416 0.72939 0.63518 0.89186 0.92409 0.81005 0.11443 0.20763 0.09891 1.17427 0.81409 0.72734 0.67414 0.82293 0.92366 0.91172 0.05691 0.19278 0.15182 1.17465 0.81365 0.78879 0.39398 0.92039 0.84622 0.68535 0.07042 0.05872 0.16459 1.17436 0.81383 0.75184 0.47961 0.90081 0.90407 0.80067 -0.10808 -0.23889 0.19954 1.17464 0.81369 0.78936 0.37052 0.91085 0.68333 0.85924 0.05866 0.16492 0.08530 1.17436 0.81384 0.75055 0.48463 0.89655 0.80091 0.90682 -0.08115 0.15718 -0.22346 1.17440 0.81397 0.75385 0.56622 0.92730 0.91659 0.76185 0.14675 0.05025 0.21691 1.17441 0.81400 0.75588 0.55916 0.89544 0.96091 0.74492 0.03777 0.19403 0.19210 1.17436 0.81381 0.74855 0.62368 0.92006 0.77328 0.91983 0.11083 0.23995 0.21833 1.17439 0.81399 0.75212 0.57105 0.92712 0.76712 0.91448 0.08402 0.21690 0.16179 1.17434 0.81378 0.75317 0.45011 0.91620 0.79301 0.89995 -0.14738 0.15974 -0.19268 1.17437 0.81382 0.75755 0.44873 0.91942 0.78272 0.89824 -0.12726 0.15652 -0.20056 1.17433 0.81411 0.74858 0.55045 0.89084 0.94381 0.80012 0.05077 0.18440 0.23720 1.17434 0.81411 0.74918 0.56249 0.94249 0.89475 0.79594 0.16315 0.04783 0.23087 1.17437 0.81397 0.75081 0.56949 0.92960 0.77753 0.90773 0.14040 0.22278 0.13646 1.17457 0.81394 0.78540 0.32896 0.77967 0.89012 0.80293 -0.00305 -0.07367 0.17175 1.17438 0.81400 0.75327 0.55412 0.92686 0.77669 0.90718 0.11958 0.22791 0.17102 1.17438 0.81400 0.75299 0.55231 0.91046 0.78095 0.92103 0.08539 0.23009 0.18319 1.17441 0.81413 0.75451 0.53398 0.91789 0.77874 0.90818 0.02234 0.23172 0.10836 1.17442 0.81413 0.75584 0.53815 0.93726 0.77020 0.89290 0.15047 0.20854 -0.00608 0.51499 0.27437 0.51487 0.26966 0.50967 0.24656 0.51252 0.28459 0.50898 0.24542 0.51025 0.33284 0.51258 0.22389 0.51676 0.26617 0.51089 0.32325 0.50450 0.28991 0.50968 0.24917 0.51651 0.23923 0.50827 0.20556 0.51783 0.23092 0.50943 0.21054 0.50925 0.23169 0.50890 0.22941 0.51496 0.24392 0.51590 0.24356 0.51513 0.24210 0.51556 0.25182 0.51550 0.25226 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 F 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 C H H H H H H H H H H H H H H H H H H H H H H -0.196973 -0.210194 -0.206171 -0.052479 -0.155825 -0.459357 -0.443895 -0.380769 -0.400032 -0.449659 0.083231 0.322241 0.089485 0.319781 -0.328095 -0.328620 -0.542685 -0.382963 0.379772 0.376445 -0.394620 -0.375151 -0.423146 0.329375 -0.425012 -0.404789 -0.244258 -0.235836 0.210639 0.215468 0.243778 0.202888 0.245594 0.156915 0.263524 0.217071 0.165852 0.205581 0.241148 0.244258 0.286168 0.251249 0.280031 0.259065 0.261683 0.241124 0.240536 0.242765 0.232620 0.232238 0.00000 -1.69171400e+00 1.49133655e+00 -8.85326278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2999 3.7906 -2.2503 6.1581 -147.9327 -172.2546 -159.5003 -1.7745 2.7474 -4.6462 11.9632 -12.3588 0.3956 -1.7745 2.7474 -4.6462 -407.5447 22.5122 -11.3979 -1.7767 -13.8970 1.5445 -59.6343 2.8047 0.0330 -0.5786 -26258.7052 -1210.8570 -1324.3093 -996.7101 -318.0849 431.7546 -78.8546 -45.0885 -85.6998 -5128.2926 -4736.5365 -434.7954 -384.4032 68.1843 60.1314 0 -1231.2100987 8.747E-9 3.235E-5 8.894327,-9.1884431,0.2941161,-1.3192681,2.0426237,-3.4543 C01 [X(C24H22F1N1O2)] -1.691714 1.4913366 -0.8853263 @ 0.000036363 0.000015407 0.000018104 -0.000027725 -0.000014930 -0.000025169 0.000037822 -0.000010196 -0.000021189 0.000005003 0.000010584 -0.000021070 -0.000081219 -0.000013899 0.000140223 -0.000052136 -0.000001770 -0.000005420 0.000023264 0.000000017 0.000019825 -0.000021600 0.000025343 -0.000056153 -0.000034149 -0.000006662 0.000008432 0.000033235 0.000059664 -0.000092334 0.000144264 0.000065043 -0.000016342 0.000031454 -0.000125570 0.000021426 -0.000093196 0.000000410 0.000057742 0.000045502 -0.000021361 -0.000005454 -0.000003180 0.000087387 0.000013044 -0.000013324 0.000042250 -0.000001750 -0.000009919 -0.000010437 -0.000007900 -0.000024471 0.000016079 0.000045560 -0.000006423 -0.000008508 0.000053314 0.000013979 0.000021524 -0.000053389 -0.000044329 -0.000008215 -0.000032394 -0.000025387 0.000004984 -0.000017618 0.000000704 -0.000006928 -0.000009067 -0.000016214 -0.000055122 -0.000015616 -0.000009474 0.000004216 -0.000009166 0.000010483 -0.000008789 0.000018377 0.000013272 0.000003589 -0.000003482 -0.000005813 -0.000002544 0.000003130 0.000049436 0.000035285 -0.000048057 -0.000015120 -0.000030015 0.000011325 0.000029002 0.000017860 -0.000007216 -0.000004961 -0.000011314 0.000000851 -0.000016086 0.000011977 -0.000027827 -0.000018102 -0.000012128 0.000011689 -0.000001382 -0.000005704 0.000006984 -0.000005140 0.000012110 0.000002720 0.000004795 -0.000021504 0.000002498 0.000001714 -0.000035612 0.000027994 0.000019153 0.000003304 0.000010955 0.000015112 -0.000039603 -0.000008658 -0.000009000 -0.000003581 -0.000003576 0.000009400 0.000009580 0.000003789 0.000003191 -0.000002853 -0.000011743 0.000003891 -0.000009210 0.000014288 0.000006043 0.000011801 0.000003186 0.000000908 0.000000383 0.000000368 0.000001565 0.000001853 0.000003785 0.000000170 0.000000774 -0.000002654 -0.000005693 -0.000000138 0.000009161 0.000004321 0.000005168 -0.000005526 353.26070319999974 AuxInfo=1/0/N:28,27,26,25,23,18,15,16,21,22,6,7,8,9,17,10,20,12,5,19,14,24,13,11,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50FO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s4;s2s5;s11;s3s10;s13;s12;s12;s14;s14;s17;s19;s15;s16;s18s20;s1s21s22;s19;s20;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000129687 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H22FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.26070319999974 0 1 AuxInfo=1/0/N:28,27,26,25,23,18,15,16,21,22,6,7,8,9,17,10,20,12,5,19,14,24,13,11,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50FO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s4;s2s5;s11;s3s10;s13;s12;s12;s14;s14;s17;s19;s15;s16;s18s20;s1s21s22;s19;s20;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17756.inp" -scrdir="/scratch/" chk=000129687-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129687 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 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 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 0 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 (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| 0.000228 0.000061 0.090071 0.024476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.630540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.8103181158 324 760 324 99 99 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.26070319999974 AuxInfo=1/0/N:28,27,26,25,23,18,15,16,21,22,6,7,8,9,17,10,20,12,5,19,14,24,13,11,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50FO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s4;s2s5;s11;s3s10;s13;s12;s12;s14;s14;s17;s19;s15;s16;s18s20;s1s21s22;s19;s20;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403944 0.000000 10.842197 6.896679 0.000000 9.300068 4.848620 2.841545 0.000000 6.648970 2.436839 5.305824 2.952633 0.000000 6.965786 3.359229 4.125056 2.489024 1.562691 0.000000 8.061895 2.817432 5.143856 2.494091 1.544693 2.529484 0.000000 8.183040 4.686340 3.050941 1.482281 2.551201 1.539974 2.930262 0.000000 9.109777 4.324554 4.291607 1.483625 2.540527 2.926630 1.539953 2.452810 0.000000 10.561912 6.300477 2.455699 1.465641 4.357133 3.817801 3.806379 2.469706 2.447869 0.000000 5.716025 1.267674 6.475959 4.353570 1.532554 2.536103 2.551666 3.900774 3.910432 5.801378 0.000000 4.209680 2.403085 7.423689 5.486266 2.627351 3.313508 3.933246 4.708522 5.151557 6.885454 1.507649 0.000000 11.264336 7.173264 1.264187 2.536019 5.376314 4.454725 4.995859 3.125248 3.832456 1.540740 6.714708 7.734853 0.000000 12.657701 8.635355 2.405078 3.904683 6.802822 5.930611 6.332375 4.534596 5.029626 2.606659 8.181534 9.197093 1.504429 0.000000 3.696719 3.707004 7.513569 5.662515 3.049980 3.497874 4.519847 4.643262 5.434633 6.926837 2.578197 1.421942 7.767441 9.163400 0.000000 3.693798 2.806214 8.553680 6.742609 3.908838 4.535890 5.048562 6.010043 6.394998 8.174872 2.510548 1.423018 8.961502 10.446765 2.449697 0.000000 13.328284 9.270693 3.690109 4.454028 7.339634 6.698198 6.724858 5.238879 5.268738 2.996080 8.795930 9.837962 2.559150 1.404782 9.752699 11.143821 0.000000 13.457687 9.579046 2.817778 5.053131 7.865143 6.814552 7.490851 5.509630 6.299178 3.912973 9.159970 10.126848 2.519005 1.439549 10.098009 11.316622 2.453145 0.000000 14.690187 10.692635 4.876234 5.884396 8.766956 8.111021 8.131626 6.639596 6.661134 4.426623 10.226738 11.259486 3.871195 2.471216 11.139102 12.570041 1.431079 2.849228 0.000000 15.383303 11.467704 5.090599 6.704237 9.615742 8.777534 9.065295 7.341031 7.669188 5.306838 11.025037 12.030339 4.368919 2.866078 11.919761 13.300338 2.483897 2.459940 1.449904 0.000000 2.416364 4.866046 8.685025 7.001455 4.459748 4.784931 5.925521 5.884422 6.820235 8.216758 3.865666 2.463588 8.991198 10.360036 1.410381 2.833013 10.964150 11.238837 12.324624 13.071551 0.000000 2.419285 4.212452 9.604404 7.906106 5.089824 5.593879 6.339805 7.020987 7.612484 9.300128 3.819393 2.464908 10.047357 11.518190 2.838071 1.406587 12.226539 12.352329 13.640562 14.350146 2.472340 0.000000 14.771281 10.925811 4.208212 6.319448 9.179208 8.170109 8.747269 6.820702 7.478452 5.066512 10.506824 11.477201 3.808599 2.460658 11.408727 12.686140 2.836424 1.390512 2.483245 1.436394 12.535300 13.715685 0.000000 1.406395 5.029246 9.630773 7.982090 5.273124 5.660279 6.671559 6.932523 7.758396 9.283799 4.309763 2.803286 10.027222 11.446184 2.415841 2.411787 12.111910 12.285271 13.495552 14.212899 1.405851 1.407734 13.615030 0.000000 15.497497 11.508149 6.169285 6.758415 9.542379 9.060597 8.819846 7.581833 7.299423 5.305379 11.032579 12.072185 5.064294 3.790384 11.914774 13.413008 2.505156 4.284270 1.435279 2.486339 13.098637 14.484443 3.790693 14.307248 0.000000 16.761933 12.885667 6.497434 8.115793 11.026725 10.203482 10.450374 8.755917 9.030663 6.701302 12.446382 13.448662 5.801475 4.298352 13.311251 14.726627 3.786260 3.779597 2.483544 1.432576 14.446354 15.768971 2.512835 15.607445 2.840730 0.000000 16.833652 12.889065 7.337416 8.129980 10.931871 10.414158 10.209409 8.926315 8.692016 6.671325 12.420793 13.453361 6.309066 4.932412 13.275103 14.794608 3.777468 5.124819 2.461199 2.852913 14.439036 15.857194 4.288902 15.660286 1.396417 2.454995 0.000000 17.433185 13.529685 7.478112 8.732870 11.613933 10.933433 10.957129 9.451804 9.475832 7.276357 13.076502 14.095597 6.620587 5.137229 13.927358 15.410961 4.280705 4.919713 2.849838 2.459827 15.072599 16.462779 3.785038 16.273730 2.451977 1.397683 1.431972 0.000000 6.400069 3.250712 5.775156 3.330117 1.110420 2.173854 2.172730 2.786835 2.788929 4.558282 2.169840 2.775967 5.696887 7.036403 2.730506 4.164278 7.433056 8.172854 8.832963 9.764750 4.082892 5.161186 9.435227 5.090611 9.504533 11.146890 10.890916 11.648883 0.000000 6.182100 3.792839 4.675785 3.439007 2.215405 1.106146 3.503392 2.173696 3.929029 4.630292 2.800335 3.045832 5.120698 6.553739 2.924260 4.230382 7.369451 7.336486 8.748803 9.348261 4.040663 5.073896 8.682435 4.960697 9.723834 10.759639 11.052978 11.526052 2.515108 0.000000 7.399714 3.197639 3.933501 2.748295 2.188546 1.105589 2.793513 2.165811 3.323490 4.072167 2.754006 3.680963 4.477701 5.980865 4.169861 4.671112 6.886527 6.730104 8.284665 8.838835 5.412119 5.808411 8.114356 6.086490 9.323832 10.270581 10.655228 11.084758 3.086412 1.788405 0.000000 8.159686 2.934087 6.179128 3.445202 2.189513 3.500954 1.106411 3.929356 2.176928 4.614039 2.821964 4.123003 5.921208 7.174287 4.758923 5.133349 7.411708 8.399385 8.782334 9.811945 6.111663 6.408579 9.605614 6.788070 9.334065 11.162281 10.718453 11.565562 2.506815 4.365073 3.816151 0.000000 8.455259 2.584814 5.043043 2.774793 2.171700 2.802264 1.103497 3.345997 2.176008 4.083744 2.754626 4.249554 5.055560 6.415110 5.072111 5.168098 6.936381 7.457944 8.328586 9.157069 6.460239 6.534276 8.736388 7.049680 9.104842 10.547032 10.471202 11.131953 3.081883 3.822145 2.612565 1.779364 0.000000 8.003668 5.205034 3.786030 2.155034 2.831563 2.186246 3.355700 1.125176 2.748987 2.803178 4.238898 4.831987 3.627007 4.850084 4.469291 6.217763 5.344164 5.907907 6.698770 7.502664 5.626505 7.105950 7.127052 6.820780 7.509706 8.873297 8.849425 9.463717 2.603811 2.492866 3.094974 4.168067 4.043893 0.000000 8.624902 5.434585 2.328294 2.106530 3.504022 2.169171 3.918225 1.101381 3.393945 2.656912 4.697059 5.397007 2.721147 4.097790 5.281895 6.622238 5.022873 4.847437 6.359255 6.865607 6.412411 7.562439 6.182306 7.438335 7.443125 8.275807 8.726391 9.095931 3.797012 2.503608 2.468410 4.963770 4.147591 1.804874 0.000000 10.095891 4.897374 4.589831 2.113744 3.495402 3.919229 2.173212 3.399710 1.106457 2.625486 4.714920 6.054910 3.982652 4.992430 6.451119 7.217471 5.076903 6.284928 6.397964 7.455649 7.845602 8.490393 7.372835 8.728492 6.941898 8.767397 8.310406 9.138291 3.803744 4.967405 4.126312 2.513129 2.480588 3.751231 4.207338 0.000000 9.005131 4.874628 4.889435 2.161399 2.834638 3.369745 2.186874 2.762567 1.124467 2.782918 4.259674 5.297234 4.279527 5.334977 5.336803 6.619766 5.370279 6.682341 6.715711 7.834648 6.655896 7.730238 7.785102 7.709868 7.203601 9.152177 8.594398 9.482540 2.621249 4.189648 4.039824 2.486983 3.100468 2.580373 3.758371 1.796277 0.000000 10.575293 6.853825 3.157786 2.166376 4.676070 4.213025 4.291980 2.747383 2.862068 1.125749 6.192922 7.130386 2.159729 2.835488 6.962344 8.492311 2.885689 4.192732 4.245318 5.256890 8.181353 9.526706 5.203415 9.355604 4.963946 6.591810 6.335039 7.043130 4.608751 4.873162 4.707554 4.989188 4.800341 2.613222 2.976853 3.159234 2.739600 0.000000 11.316947 6.609665 3.166467 2.096363 4.868821 4.585131 3.980951 3.403773 2.557070 1.108223 6.267224 7.478662 2.149088 2.808441 7.640638 8.730575 2.859650 4.158727 4.211809 5.216895 8.977515 9.927458 5.163316 10.001822 4.935334 6.549772 6.302156 7.003900 5.108787 5.505255 4.748114 4.624030 4.171687 3.742881 3.699684 2.246694 2.948208 1.781681 0.000000 4.571792 4.076396 6.864959 4.976629 2.700035 3.046936 4.151851 3.907501 4.797279 6.130564 2.823282 2.191080 7.010249 8.347242 1.094097 3.448536 8.867538 9.325300 10.231220 11.044491 2.159188 3.932076 10.598648 3.403730 10.968161 12.416308 12.318066 12.991969 2.101941 2.507919 3.938290 4.468610 4.862425 3.546480 4.583999 5.859422 4.563701 6.049220 6.882287 0.000000 4.595210 2.430448 8.723673 6.924950 4.188182 4.869048 5.072957 6.374688 6.526899 8.386943 2.664108 2.163043 9.157378 10.653378 3.430322 1.094561 11.371732 11.505851 12.801398 13.517337 3.927212 2.181936 12.882714 3.417093 13.659087 14.947682 15.041721 15.646693 4.652104 4.752371 4.792383 5.106017 4.987253 6.730696 6.988579 7.228926 6.892391 8.825359 8.846585 4.340446 0.000000 12.911269 8.812764 4.060577 4.066765 6.832313 6.399877 6.136530 4.956340 4.619758 2.634130 8.319738 9.376752 2.808196 2.180440 9.283718 10.708768 1.096075 3.457335 2.171908 3.466498 10.516088 11.801895 3.932367 11.681290 2.712902 4.652498 4.103513 4.902287 6.835964 7.122597 6.699209 6.710508 6.462184 4.943273 4.969781 4.379331 4.583313 2.338099 2.330444 8.377524 10.948477 0.000000 13.079065 9.305169 2.440196 5.089955 7.728271 6.538351 7.477889 5.378643 6.452468 4.199670 8.915625 9.834278 2.667999 2.174002 9.846968 10.951931 3.427205 1.094520 3.943091 3.463037 10.950235 11.959706 2.175037 11.928255 5.378307 4.683633 6.200379 5.908611 8.129284 6.987866 6.332322 8.461260 7.349338 5.907573 4.573825 6.536421 6.943579 4.623799 4.592867 9.149117 11.119906 4.341804 0.000000 2.638295 5.850603 9.005929 7.424537 5.120122 5.325540 6.591473 6.221850 7.307274 8.520606 4.768134 3.464659 9.268261 10.563214 2.194142 3.926229 11.121397 11.428602 12.435181 13.178117 1.093575 3.452421 12.677959 2.169900 13.172444 14.517472 14.481594 15.115394 4.577659 4.499038 6.061773 6.797579 7.221900 5.797834 6.688913 8.364766 7.014231 8.352483 9.335383 2.511373 5.020584 10.676791 11.172512 0.000000 2.643760 4.880053 10.515938 8.875421 6.063631 6.563637 7.235881 8.027074 8.570372 10.289906 4.701890 3.466097 11.007234 12.490582 3.931387 2.191872 13.229884 13.291809 14.647871 15.334579 3.452791 1.093645 14.665076 2.172555 15.509983 16.758331 16.884213 17.474681 6.200153 6.062465 6.673288 7.261464 7.337310 8.164261 8.539465 9.404432 8.735740 10.561750 10.892406 5.025257 2.549112 12.819003 12.859621 4.337794 0.000000 15.434490 11.688873 4.859487 7.213042 10.016829 8.918754 9.640371 7.630577 8.434342 6.036739 11.291401 12.230083 4.679852 3.456634 12.167572 13.397437 3.932807 2.161148 3.473647 2.187154 13.257289 14.401555 1.096384 14.306318 4.669202 2.741785 4.928386 4.132897 10.315614 9.373887 8.791805 10.536835 9.568453 7.982501 6.897353 8.350213 8.786962 6.216354 6.174133 11.388555 13.582160 5.028733 2.517583 13.394110 15.326264 0.000000 15.122972 11.124283 6.383987 6.494625 9.141209 8.825361 8.363791 7.373992 6.831201 5.096981 10.639071 11.681654 5.182442 4.133752 11.517354 13.035298 2.734029 4.922752 2.188315 3.477210 12.709374 14.109398 4.667998 13.927053 1.096767 3.937496 2.167502 3.449833 9.029715 9.521197 9.168558 8.772221 8.732021 7.215958 7.392173 6.435689 6.624810 4.656562 4.637129 10.560202 13.289793 2.480980 5.994098 12.783672 15.142117 5.623811 0.000000 17.349831 13.539595 6.937895 8.830171 11.733925 10.813002 11.209364 9.401212 9.837567 7.462597 13.116238 14.097382 6.408020 4.937250 13.967745 15.344412 4.664980 4.126667 3.474136 2.185060 15.077699 16.369781 2.742407 16.214664 3.937152 1.096423 3.452250 2.168975 11.901959 11.325683 10.814650 11.973783 11.246801 9.574523 8.823496 9.604626 10.018827 7.418021 7.373608 13.097619 15.555407 5.610261 4.853127 15.147410 17.340666 2.513889 5.033919 0.000000 17.494903 13.567932 8.306904 8.874082 11.597919 11.184530 10.831009 9.701640 9.303168 7.434701 13.095817 14.128038 7.225403 5.909457 13.929046 15.482757 4.667453 6.195825 3.455629 3.948066 15.087539 16.543008 5.384134 16.327289 2.165640 3.440264 1.095245 2.190353 11.496811 11.836674 11.475975 11.254876 11.142384 9.556057 9.581241 8.877001 9.123548 7.030327 7.000639 12.954298 15.738152 4.809138 7.277764 15.108245 17.578744 6.005830 2.501258 4.348709 0.000000 18.496792 14.621661 8.524779 9.828190 12.708273 12.023027 12.045127 10.539196 10.561177 8.371751 14.171932 15.187332 7.699402 6.208575 15.005308 16.504328 5.376180 5.897588 3.945259 3.453582 16.138487 17.550650 4.675273 17.348324 3.437526 2.165964 2.189894 1.095493 12.734146 12.603939 12.169351 12.641081 12.214937 10.538655 10.166886 10.205369 10.555144 8.127131 8.086752 14.062331 16.741448 5.979215 6.839389 16.161153 18.564018 4.840610 4.346558 2.501857 2.511786 0.000000 C24H22FNO2 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 0 353.26070319999974 AuxInfo=1/0/N:28,27,26,25,23,18,15,16,21,22,6,7,8,9,17,10,20,12,5,19,14,24,13,11,1,4,3,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50FO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s4;s2s5;s11;s3s10;s13;s12;s12;s14;s14;s17;s19;s15;s16;s18s20;s1s21s22;s19;s20;s25;s26s27;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5842391 0.0447936 0.0442277 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 16156 LenP2D= 49556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.50D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 293 293 293 293 294 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1230.78147475020 -1230.91636508475 -0.134890334544 -1231.03304177696 -0.116676692212 -1228.18660071796 2.846441059000 -1228.59149688623 -0.404896168271 -1230.95860166810 -2.367104781866 -1231.19453391325 -0.235932245149 -1231.20712072006 -0.012586806817 -1231.20954299184 -0.002422271773 -1231.20982617999 -0.000283188156 -1231.20985645834 -0.000030278345 -1231.21012587115 -0.000269412818 -1231.21013569925 -0.000009828091 -1231.21013015058 0.000005548669 -1231.21013736237 -0.000007211789 -1231.21013765948 -0.000000297113 -1231.21013766681 -0.000000007330 -1231.21013766713 -0.000000000322 -1231.21013766716 -0.000000000027 -1231.21013766719 -0.000000000033 -1231.21013767 20 1.225049971425e+03 -7.383583601175e+03 2.670513173967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 9.54D+02 1.70D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 3.09D+02 3.46D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.04D+00 9.23D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 4.31D-04 1.29D-03. 108 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 9.36D-08 2.61D-05. 12 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.02D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.98D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.798 -18.547 206.019 -35.048 13.704 213.756 728.876 -58.269 417.544 -101.855 37.682 475.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7491.100S Wed Jul 5 08:42:44 2017 -24.28587 -18.75819 -18.75465 -13.99422 -10.00741 -9.99343 -9.98977 -9.93796 -9.93671 -9.93322 -9.93306 -9.93256 -9.93209 -9.93127 -9.92918 -9.92844 -9.92837 -9.92308 -9.92268 -9.92231 -9.92157 -9.92030 -9.91886 -9.91683 -9.91562 -9.91468 -9.90071 -9.89153 -1.11483 -0.95414 -0.94992 -0.84964 -0.81015 -0.80512 -0.76305 -0.74224 -0.71910 -0.70717 -0.70500 -0.69538 -0.68370 -0.67410 -0.65575 -0.60761 -0.58889 -0.58163 -0.57231 -0.56828 -0.55980 -0.55263 -0.51925 -0.50634 -0.49551 -0.48677 -0.47500 -0.46302 -0.45630 -0.44933 -0.44040 -0.43567 -0.42639 -0.41779 -0.41486 -0.40704 -0.40439 -0.40229 -0.40207 -0.39509 -0.38830 -0.38601 -0.38283 -0.37615 -0.37087 -0.36585 -0.36196 -0.35786 -0.35032 -0.34824 -0.34477 -0.34051 -0.33191 -0.32429 -0.31568 -0.31480 -0.31255 -0.30674 -0.30324 -0.29906 -0.29666 -0.28591 -0.27682 -0.27155 -0.25328 -0.23714 -0.23588 -0.21158 -0.20742 -0.20268 -0.16885 -0.10530 -0.09976 -0.07325 -0.06255 -0.03522 -0.01757 -0.01387 0.03800 0.05087 0.06621 0.07468 0.08142 0.08979 0.09183 0.09569 0.10392 0.10801 0.10854 0.11242 0.11598 0.11844 0.12078 0.12549 0.13039 0.13454 0.13761 0.14505 0.14676 0.15160 0.15521 0.16127 0.16936 0.17059 0.17572 0.17752 0.18096 0.18549 0.19221 0.19547 0.19964 0.20194 0.20802 0.20928 0.21733 0.21996 0.22589 0.22700 0.23658 0.24281 0.25017 0.25207 0.25381 0.26027 0.26256 0.26972 0.27429 0.27868 0.28470 0.28688 0.29132 0.29412 0.29622 0.30002 0.30828 0.31499 0.32113 0.32753 0.32803 0.33389 0.33735 0.34027 0.34367 0.34726 0.35027 0.35181 0.35493 0.35622 0.35859 0.36167 0.36665 0.36835 0.37281 0.37495 0.37812 0.38063 0.38713 0.39269 0.39276 0.39826 0.40080 0.40672 0.40822 0.41156 0.41614 0.41765 0.42338 0.43266 0.43804 0.44954 0.45017 0.46071 0.46987 0.47642 0.48108 0.48361 0.48871 0.49556 0.50272 0.50807 0.51392 0.51713 0.52058 0.53638 0.54396 0.55097 0.55980 0.56618 0.58277 0.59234 0.60027 0.60418 0.61395 0.62249 0.62923 0.63533 0.64380 0.66451 0.66761 0.68917 0.70612 0.72670 0.73648 0.74179 0.76098 0.76328 0.78777 0.80101 0.81277 0.81804 0.83733 0.84129 0.85937 0.86579 0.87332 0.87985 0.88599 0.89132 0.89182 0.91003 0.92396 0.93858 0.94416 0.95083 0.95429 0.96164 0.96322 0.97027 0.97606 0.98354 0.98926 1.00466 1.03031 1.03302 1.04169 1.04903 1.05550 1.07323 1.09119 1.11558 1.12585 1.13677 1.14828 1.15965 1.16651 1.17914 1.18743 1.19168 1.19353 1.21144 1.21574 1.23043 1.24314 1.26080 1.28402 1.28763 1.34167 1.35825 1.41214 1.42923 1.44829 1.45584 1.46516 1.50783 1.62025 1.67534 1.69488 1.91744 22.27727 22.30220 22.45483 22.46443 22.51213 22.52660 22.54524 22.55500 22.56426 22.56933 22.59338 22.60614 22.63874 22.64017 22.66904 22.67335 22.67704 22.68156 22.68918 22.70583 22.74769 22.75495 22.75718 22.78337 31.56771 41.54237 41.54917 52.97755 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 F 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 C H H H H H H H H H H H H H H H H H H H H H H -0.196969 -0.210124 -0.206143 -0.052484 -0.155664 -0.459277 -0.444099 -0.380927 -0.400118 -0.449667 0.083216 0.322008 0.089406 0.319922 -0.328172 -0.328464 -0.542728 -0.382850 0.379695 0.376400 -0.394603 -0.375169 -0.423120 0.329387 -0.424986 -0.404715 -0.244256 -0.235846 0.210618 0.215452 0.243738 0.202920 0.245672 0.156966 0.263587 0.217088 0.165858 0.205619 0.241150 0.244313 0.286160 0.251201 0.280000 0.259067 0.261706 0.241103 0.240513 0.242753 0.232614 0.232251 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 F 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 C -0.196969 -0.210124 -0.206143 -0.052484 0.054953 -0.000087 0.004493 0.039626 -0.017172 -0.002897 0.083216 0.322008 0.089406 0.319922 -0.083859 -0.042304 -0.291527 -0.102850 0.379695 0.376400 -0.135536 -0.113463 -0.182017 0.329387 -0.184473 -0.161962 -0.011642 -0.003596 0.00000 -1.71637781e+00 7.24344437e-03 1.71000332e+00 4.46797851e+02 -1.85474788e+01 2.06019160e+02 -3.50481302e+01 1.37035991e+01 2.13755858e+02 -8.0634 -0.0007 -0.0003 0.0009 1.9187 5.8766 15.1388 18.2989 25.1579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9885 18.2917 25.1416 36.3425 50.7363 70.0654 84.2178 92.4132 97.4749 102.2679 161.4459 180.1356 184.2570 186.7610 234.7554 244.9041 250.5597 272.4570 289.1986 319.9855 332.8693 348.2632 361.7467 376.2901 391.2838 404.0367 411.7583 436.7659 461.8669 466.4145 477.0574 497.0394 501.8823 511.7808 561.8064 566.5117 589.7456 597.4719 625.7547 631.8395 661.7045 669.5616 736.3819 739.2218 758.3445 759.8732 777.7194 782.6729 789.1441 809.1437 815.4541 824.4085 844.9333 849.6086 858.3335 868.8362 874.1162 913.4367 929.0215 937.1408 953.7393 965.6023 967.9265 974.5622 985.4772 990.1773 994.2426 1001.5238 1005.3206 1009.2840 1023.6435 1034.0576 1051.8051 1093.9635 1105.6513 1117.0116 1122.8869 1135.1827 1150.5920 1153.9801 1157.1789 1168.3415 1174.1849 1197.4601 1202.9663 1211.0386 1226.4431 1236.2604 1255.2040 1263.9820 1269.2150 1280.8465 1283.5288 1294.5413 1301.7618 1313.4270 1329.0015 1334.1725 1348.2293 1364.2320 1366.2385 1379.5901 1387.2436 1409.6552 1411.8449 1425.6975 1435.0812 1440.2852 1450.6817 1461.3931 1461.9698 1463.4166 1473.6650 1489.4513 1508.3593 1565.3437 1575.5939 1597.5260 1599.1594 1602.7655 1610.8800 1636.4942 2789.6888 2800.0202 2817.3612 2966.2130 3000.9813 3002.9532 3005.6881 3022.3302 3064.7966 3078.2404 3079.7408 3122.0639 3127.3395 3129.7284 3132.9070 3145.4395 3154.5049 3157.7051 3164.2088 3164.8357 3177.2529 3180.3778 6.5908 6.1005 4.3156 6.3406 4.3556 3.9665 6.8377 5.0693 4.9085 8.4913 5.4609 3.7499 4.6499 3.8149 4.2746 2.3994 3.0886 5.5574 4.5596 3.4118 4.1458 5.2516 4.5251 4.0552 3.0668 3.2997 2.9604 4.4543 3.0113 3.4761 2.5245 3.3533 3.4704 6.8386 3.1712 3.1559 6.2055 4.2538 7.1105 6.4268 2.7954 4.2377 4.3146 4.1576 1.2957 4.8664 5.2067 4.3643 2.6030 1.5368 1.7789 1.9546 1.2880 2.3962 2.0982 4.7142 1.5117 1.8600 4.2024 2.1847 1.3937 1.6322 2.0949 1.5943 3.4406 1.3616 1.3444 1.8929 2.2107 1.6828 2.2647 2.4490 2.1330 2.4843 1.3326 2.2811 1.7699 2.4789 1.6217 1.2225 1.4458 1.5760 1.1030 1.6540 2.1211 2.2293 1.2151 2.1204 1.4682 1.6600 1.4591 1.8190 1.5195 1.3605 1.4241 1.4254 1.4858 1.3920 1.7472 1.4691 1.7678 4.5000 1.4340 4.0345 5.2269 2.8277 4.0214 1.2070 1.0896 1.1622 1.7384 1.1553 1.1415 2.5764 3.6923 9.2310 7.0193 8.8715 7.3355 5.7341 7.1213 6.7134 1.0702 1.0716 1.0697 1.0810 1.0599 1.0828 1.0667 1.0836 1.1031 1.0875 1.1004 1.0865 1.0892 1.0893 1.0903 1.0947 1.0882 1.0889 1.0974 1.0984 1.0963 1.0973 0.0009 0.0012 0.0016 0.0049 0.0066 0.0115 0.0286 0.0255 0.0275 0.0523 0.0839 0.0717 0.0930 0.0784 0.1388 0.0848 0.1142 0.2431 0.2247 0.2058 0.2707 0.3753 0.3489 0.3383 0.2766 0.3174 0.2957 0.5006 0.3785 0.4455 0.3385 0.4881 0.5150 1.0553 0.5897 0.5967 1.2716 0.8947 1.6404 1.5117 0.7212 1.1193 1.3785 1.3386 0.4390 1.6556 1.8555 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52.1480 1.1386 6.7663 1.3446 0.4031 1.6191 26.8056 7.5915 31.0660 35.3960 38.9114 2.1383 49.8086 0.7874 72.0529 7.7060 1.6671 57.3415 120.8776 3.7164 8.0220 1.0475 0.0224 3.2873 3.2630 0.3737 6.5673 2.5382 2.6784 25.3681 26.9250 1.6533 76.8189 29.0938 100.7041 1.5646 64.6427 68.4574 1.8655 58.1889 14.1110 130.4940 10.6636 11.0001 3.5778 155.2049 56.6867 11.5291 30.0107 12.4245 3.5591 29.6926 8.0091 19.2805 8.7172 5.6992 14.8180 25.8287 17.0605 16.7525 11.0808 0.0577 1.6874 5.9818 5.8090 5.4498 4.0242 29.1032 9.9216 30.9242 0.8522 122.1953 38.2453 134.0864 64.8771 0.4742 74.5803 8.1708 106.1040 45.4983 186.2525 24.9063 34.1466 15.6148 25.5607 55.3561 26.5158 5.8275 28.7959 3.1113 0.0426 15.1087 5.7504 29.2243 10.2650 0.0703 13.4267 31.7478 4.7243 4.6463 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 -0.03 0.18 0.06 -0.03 -0.04 -0.04 0.11 -0.15 0.00 0.06 -0.13 0.00 0.02 -0.08 -0.01 0.03 -0.10 0.02 0.03 -0.10 -0.02 0.05 -0.13 0.01 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