Gaussian 09 GINC-KIMIK2075 CBGUSER 000195009 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.20710639999976 0 1 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8402.inp" -scrdir="/scratch/" chk=000195009.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000195009 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 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 26 20 23 15 18 24 27 46 27 11 12 13 10 14 21 16 17 26 18 23 28 16 29 30 17 31 32 15 20 15 19 33 34 35 36 37 38 22 24 22 25 39 40 41 42 25 27 43 44 45 1.3358 1.3693 1.3943 1.4471 1.211 1.3656 0.9989 1.2197 1.4946 1.4986 1.4133 1.4922 1.4271 1.3797 1.4996 1.4998 1.4927 1.5414 1.5428 1.1256 1.5446 1.1114 1.1135 1.5413 1.1135 1.1134 1.4215 1.4258 1.4154 1.4055 1.1117 1.1118 1.112 1.1113 1.1059 1.1059 1.4026 1.4976 1.3877 1.3745 1.1071 1.0993 1.1102 1.1071 1.472 1.4636 1.0998 1.1025 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 27 11 11 12 10 10 14 16 16 17 8 8 8 18 18 23 7 7 7 16 16 29 7 7 7 17 17 31 7 7 15 8 8 15 3 3 13 9 9 9 11 11 33 9 9 9 12 12 35 3 3 3 10 10 37 14 14 22 1 1 13 8 8 25 19 19 20 2 2 2 10 10 41 4 4 19 21 21 24 9 9 9 43 43 44 5 5 6 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 18 46 12 13 13 14 21 21 17 26 26 18 23 28 23 28 28 16 29 30 29 30 30 17 31 32 31 32 32 15 20 20 15 19 19 13 14 14 11 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 22 24 24 13 22 22 25 39 39 20 40 40 10 41 42 41 42 42 19 25 25 24 27 27 43 44 45 44 45 45 6 25 25 113.8599 111.6402 111.2581 119.4726 116.2168 118.3783 120.8722 120.3441 109.3703 110.5366 110.5619 107.4632 110.7853 108.7987 110.3699 109.2813 110.0817 108.5709 109.5852 112.2558 108.468 109.248 108.6421 109.2327 110.837 109.7785 109.9855 109.2386 107.7415 118.9365 126.3691 114.3909 120.1143 119.5342 120.3487 116.7472 120.8418 122.3705 109.3985 108.3135 113.1136 108.7496 109.8466 107.3047 109.2335 113.1217 108.2729 109.7279 109.0207 107.3702 110.4875 102.0489 109.0403 112.9076 111.7923 110.1 118.7895 121.7966 119.4105 119.8414 115.977 124.1494 122.2491 117.3544 120.3914 119.8791 118.643 121.4717 108.8561 107.5871 107.0877 112.228 111.7531 109.1123 121.2045 125.0381 113.7561 122.2799 116.7335 120.9866 115.1608 108.9011 108.9583 108.3426 108.4072 106.7498 119.6278 113.6843 126.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 46 46 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 14 14 14 21 21 21 10 10 21 21 10 10 14 14 17 17 17 26 26 26 16 16 16 26 26 26 16 16 16 17 17 17 8 8 8 23 23 23 28 28 28 8 8 8 18 18 18 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 20 20 7 7 15 15 8 8 19 19 8 8 15 15 14 14 24 24 14 14 22 22 1 1 13 13 8 8 39 39 4 4 19 19 21 21 24 24 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 15 15 18 18 18 27 27 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 20 20 20 20 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 13 14 10 37 38 6 25 16 29 30 16 29 30 17 31 32 17 31 32 15 20 15 20 18 23 28 18 23 28 15 19 15 19 25 39 25 39 11 33 34 11 33 34 12 35 36 12 35 36 43 44 45 43 44 45 3 37 38 3 37 38 3 37 38 2 41 42 2 41 42 2 41 42 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 3 14 3 14 1 22 1 22 3 13 3 13 22 24 22 24 20 40 20 40 4 25 4 25 19 40 19 40 24 27 24 27 21 27 21 27 5 6 5 6 -156.4865 25.7746 -55.5893 -175.8969 67.6539 -0.4507 179.7219 -59.0875 -177.3968 61.793 161.0634 42.7541 -78.0561 58.9698 -62.3692 178.7262 -159.7659 78.895 -40.0095 -161.9387 11.3578 60.1156 -126.5879 -35.0882 85.5563 -153.3015 152.1954 -87.1601 33.9821 7.1661 -173.442 179.9223 -0.6858 174.7778 -6.0351 2.2042 -178.6087 -61.5525 -179.9448 61.2432 176.4919 58.0996 -60.7124 60.9304 -61.5971 179.5315 -177.1292 60.3433 -58.5282 60.5136 -61.3796 -177.4649 -60.7384 177.3684 61.2831 58.9625 172.5288 -62.6688 -61.9439 51.6224 176.4248 176.8633 -69.5704 55.232 76.2351 -42.744 -165.693 -164.8618 76.1591 -46.7899 -44.1463 -163.1255 73.9255 59.8314 177.9518 -64.8881 178.8456 -63.0341 54.1261 -62.8874 55.2329 172.3931 -58.9712 65.5663 -177.1049 62.883 -172.5796 -55.2507 -179.0599 -54.5225 62.8064 -6.8558 170.8457 179.068 -3.2305 11.077 -171.0706 -175.3634 2.489 -0.5625 -178.1718 -179.9493 2.4413 -179.9915 -0.667 -0.6011 178.7235 -0.1644 178.9383 -179.5053 -0.4026 -179.0468 0.5569 0.2736 179.8773 177.0562 -2.0205 -0.8716 -179.9483 -2.3329 177.7491 178.5042 -1.4138 -179.5055 0.4091 0.9085 -179.1769 174.3433 -5.4695 -5.5758 174.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 16497 LenP2D= 51228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00255 0.00466 0.00485 0.00686 0.00735 0.00883 0.01022 0.01171 0.01350 0.01367 0.01536 0.01602 0.01672 0.01719 0.01737 0.01769 0.01852 0.02014 0.02048 0.02146 0.02152 0.02186 0.02205 0.02567 0.02962 0.03976 0.04030 0.04277 0.04438 0.04540 0.04669 0.05245 0.05330 0.05404 0.05589 0.05623 0.05801 0.05962 0.06062 0.06163 0.06480 0.06839 0.07272 0.07735 0.08661 0.08800 0.08856 0.08913 0.09020 0.09765 0.10528 0.11517 0.12612 0.14005 0.14766 0.15643 0.15786 0.15998 0.15999 0.16000 0.16004 0.16026 0.16258 0.16466 0.17111 0.17719 0.20536 0.21245 0.22224 0.22479 0.23560 0.24098 0.24378 0.24763 0.24857 0.24924 0.24986 0.25178 0.25282 0.26566 0.27044 0.27768 0.28034 0.28354 0.29661 0.29981 0.30863 0.31066 0.31182 0.31775 0.32110 0.32238 0.32275 0.32304 0.32378 0.32406 0.32436 0.32482 0.32526 0.32595 0.32726 0.32924 0.32982 0.33040 0.33053 0.33128 0.33397 0.33436 0.33657 0.33799 0.34453 0.36395 0.37017 0.37306 0.39892 0.40467 0.41532 0.42432 0.43449 0.44516 0.45492 0.46819 0.47097 0.47721 0.48062 0.49582 0.51125 0.53367 0.55309 0.88457 0.97185 RFO step: Lambda=-8.83858997D-07. 1 2 3 0.00128223 0.00000109 0.00000000 0.00000209 0.00000203 0.00000203 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 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 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 2.67305 2.75626 2.68576 2.78818 2.40432 2.62742 1.88467 2.39069 2.79860 2.79732 2.63742 2.80242 2.68426 2.59288 2.79874 2.80078 2.78702 2.90770 2.90761 2.08944 2.91526 2.07976 2.09550 2.90794 2.10020 2.07615 2.70264 2.71323 2.68763 2.69114 2.09063 2.11869 2.11701 2.09078 2.08063 2.09181 2.67404 2.82881 2.62383 2.63249 2.06787 2.06738 2.08400 2.08879 2.79919 2.80533 2.11606 2.08755 2.08788 1.96935 1.87803 1.97069 2.14248 2.15099 2.07200 2.10682 2.09904 1.93454 1.96641 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2.00337 2.16677 -2.76449 0.42993 -0.95532 -3.05955 1.15970 -0.00452 -3.14117 -0.96622 -3.06340 1.13309 2.37842 0.28124 -1.80546 0.96719 -1.11617 3.09090 -2.37854 1.82128 -0.25483 -2.54085 0.58596 0.82461 -2.33175 -0.62811 1.51838 -2.69190 2.62384 -1.51285 0.56006 0.12185 -2.98214 -3.12961 0.04959 3.03163 -0.10668 0.00211 -3.13620 -1.02868 -3.11292 1.09380 3.03440 0.95016 -1.12631 1.00926 -1.10243 3.09744 -3.05300 1.11851 -0.96482 1.10102 -1.00802 -3.07373 -1.10288 3.07126 1.00555 1.04053 3.07748 -1.07105 -1.10893 0.92802 3.06267 3.09042 -1.15581 0.97884 1.16623 -0.90261 -3.07524 -3.00383 1.21051 -0.96211 -0.90693 -2.97577 1.13479 0.98617 3.06968 -1.16439 3.08575 -1.11392 0.93519 -1.12969 0.95382 3.00294 -0.96675 1.17872 -3.04734 1.11474 -3.02297 -0.96585 -3.08931 -0.94384 1.11329 0.02222 3.11042 -3.10572 -0.01752 0.07822 -3.11922 -3.07705 0.00870 0.00339 -3.08295 3.10648 0.02015 3.09154 -0.06171 -0.01219 3.11775 0.00322 3.11042 -3.12712 -0.01992 -3.11646 0.02262 0.01336 -3.13075 3.08370 -0.02239 -0.00184 -3.10793 -0.04264 3.11116 3.09560 -0.03378 -3.11558 0.01223 0.02869 -3.12669 3.04446 -0.09202 -0.08412 3.06259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000039 0.005859 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.379614e-06 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 26 26 20 23 15 18 24 27 46 27 11 12 13 10 14 21 16 17 26 18 23 28 16 29 30 17 31 32 15 20 15 19 33 34 35 36 37 38 22 24 22 25 39 40 41 42 25 27 43 44 45 1.4145 1.4586 1.4212 1.4754 1.2723 1.3904 0.9973 1.2651 1.481 1.4803 1.3957 1.483 1.4204 1.3721 1.481 1.4821 1.4748 1.5387 1.5386 1.1057 1.5427 1.1006 1.1089 1.5388 1.1114 1.0987 1.4302 1.4358 1.4222 1.4241 1.1063 1.1212 1.1203 1.1064 1.101 1.1069 1.415 1.4969 1.3885 1.3931 1.0943 1.094 1.1028 1.1053 1.4813 1.4845 1.1198 1.1047 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 15 27 11 11 12 10 10 14 16 16 17 8 8 8 18 18 23 7 7 7 16 16 29 7 7 7 17 17 31 7 7 15 8 8 15 3 3 13 9 9 9 11 11 33 9 9 9 12 12 35 3 3 3 10 10 37 14 14 22 1 1 13 8 8 25 19 19 20 2 2 2 10 10 41 4 4 19 21 21 24 9 9 9 43 43 44 5 5 6 3 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 18 46 12 13 13 14 21 21 17 26 26 18 23 28 23 28 28 16 29 30 29 30 30 17 31 32 31 32 32 15 20 20 15 19 19 13 14 14 11 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 22 24 24 13 22 22 25 39 39 20 40 40 10 41 42 41 42 42 19 25 25 24 27 27 43 44 45 44 45 45 6 25 25 112.8354 107.6029 112.9124 122.7548 123.2427 118.7171 120.7119 120.2662 110.841 112.6667 112.5827 108.1211 111.7244 108.0807 111.4442 109.3441 108.0532 109.3583 109.7462 110.6938 109.5302 109.1292 108.3621 110.7394 108.5853 109.8641 108.7645 109.9972 108.8458 122.6495 122.8024 114.5427 120.3236 118.6554 120.9853 117.2951 120.8193 121.8135 110.7987 108.6617 111.6756 108.7439 108.9147 107.961 110.1364 111.9043 108.5796 108.6671 109.3038 108.2004 110.1709 105.3794 109.6527 111.646 109.9729 109.9196 118.1523 122.6194 119.2254 117.4247 117.8357 124.6673 124.124 116.8145 119.0613 119.8303 118.5124 121.6278 108.109 107.5613 107.045 112.3753 110.778 110.7371 120.2624 125.7749 113.9617 120.2596 113.8643 125.8719 113.4172 109.6628 109.634 108.0135 107.9986 107.9556 121.0856 114.7543 124.1594 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 18 18 15 15 15 46 46 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 14 14 14 21 21 21 10 10 21 21 10 10 14 14 17 17 17 26 26 26 16 16 16 26 26 26 16 16 16 17 17 17 8 8 8 23 23 23 28 28 28 8 8 8 18 18 18 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 20 20 7 7 15 15 8 8 19 19 8 8 15 15 14 14 24 24 14 14 22 22 1 1 13 13 8 8 39 39 4 4 19 19 21 21 24 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 15 15 18 18 18 27 27 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 21 21 21 21 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 26 26 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 20 20 20 20 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 13 14 10 37 38 6 25 16 29 30 16 29 30 17 31 32 17 31 32 15 20 15 20 18 23 28 18 23 28 15 19 15 19 25 39 25 39 11 33 34 11 33 34 12 35 36 12 35 36 43 44 45 43 44 45 3 37 38 3 37 38 3 37 38 2 41 42 2 41 42 2 41 42 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 3 14 3 14 1 22 1 22 3 13 3 13 22 24 22 24 20 40 20 40 4 25 4 25 19 40 19 40 24 27 24 27 21 27 21 27 5 6 5 -158.3987 24.6347 -54.7207 -175.292 66.4501 -0.2708 -179.9724 -55.3527 -175.5242 64.9127 136.2439 16.0724 -103.4907 55.3958 -63.959 177.1048 -136.266 104.3793 -14.557 -145.6376 33.474 47.153 -133.7354 -35.9912 86.9977 -154.2512 150.3323 -86.6787 32.0723 7.0007 -170.8464 -179.2939 2.8591 173.6762 -6.1512 0.0976 -179.7298 -58.9474 -178.3602 62.6611 173.8757 54.4629 -64.5158 57.8268 -63.1615 177.4774 -174.9502 64.0615 -55.2995 63.0756 -57.7628 -176.1257 -63.1712 175.9903 57.6275 59.6042 176.3325 -61.3752 -63.5549 53.1733 175.4656 177.0544 -66.2173 56.075 66.8802 -51.6696 -176.1234 -172.0415 69.4087 -55.0451 -51.8871 -170.4369 65.1093 56.52 175.8835 -66.6968 176.8237 -63.8128 53.607 -64.6984 54.6651 172.0849 -55.3859 67.5214 -174.5961 63.8609 -173.2317 -55.3493 -177.0167 -54.1093 63.7732 1.2674 178.2017 -177.9117 -0.9774 4.4582 -178.7102 -176.3641 0.4675 0.1761 -176.6516 177.9723 1.1447 177.1274 -3.4951 -0.7049 178.6726 0.1879 178.2425 -179.2113 -1.1567 -178.4443 1.2085 0.9268 -179.4204 176.7308 -1.2616 -0.0889 -178.0812 -2.4738 178.2272 177.3499 -1.949 -178.645 0.5638 1.7246 -179.0666 174.4172 -5.2739 -4.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.20710639999976 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.798808 0.000000 4.781149 4.275205 0.000000 4.978077 6.340272 6.052382 0.000000 7.445488 6.288692 7.413353 2.542648 0.000000 8.450730 5.092013 7.046445 4.149989 2.235931 0.000000 2.937028 6.578728 2.736856 6.497594 8.542432 8.826972 0.000000 5.531101 3.014957 2.846494 4.109093 4.779019 4.201263 4.897883 0.000000 5.087983 8.815451 4.927670 9.345015 11.428491 11.635085 2.887491 7.564261 0.000000 6.391569 2.370848 2.455902 5.596488 6.096416 5.129462 5.048305 1.492207 7.371483 0.000000 2.741150 7.824368 4.207861 7.174093 9.416749 9.954910 1.494601 6.212489 2.484631 6.469544 0.000000 4.058327 7.043198 2.817323 7.447035 9.358897 9.415939 1.498572 5.359482 2.479543 5.236997 2.470566 0.000000 2.390168 5.856063 2.397670 5.105658 7.144523 7.511741 1.413252 3.780823 4.288517 4.268261 2.511892 2.472693 0.000000 4.104248 4.060084 2.443545 3.631260 5.054865 5.078614 3.751746 1.427096 6.565212 2.507503 4.960872 4.428261 2.485659 0.000000 3.630205 4.582853 1.394299 4.810150 6.450300 6.457853 2.441727 2.463096 5.178334 2.852254 3.789966 3.053351 1.421518 1.415398 0.000000 4.265809 8.420278 4.862898 8.605519 10.761863 11.149131 2.467807 7.227462 1.499640 7.215945 1.544599 2.897149 3.775959 6.117474 4.830968 0.000000 5.203821 7.717224 3.747840 8.835181 10.715607 10.680349 2.478505 6.522907 1.499840 6.154919 2.908843 1.541293 3.756047 5.704369 4.290408 2.447538 0.000000 5.948539 3.707091 1.447074 6.270784 7.182793 6.416541 4.135493 2.446060 6.173049 1.541433 5.623336 3.971542 3.647604 2.765901 2.381257 6.259101 4.853896 0.000000 3.602096 5.026948 3.725022 2.364062 4.261392 4.885933 4.292106 2.447339 7.175113 3.796465 5.205651 5.185035 2.887093 1.405492 2.447248 6.553452 6.541616 4.150664 0.000000 1.335800 6.515131 3.664453 4.206040 6.520890 7.299860 2.533800 4.198032 5.220179 5.077848 3.007767 3.673775 1.425846 2.770940 2.393279 4.497533 4.966572 4.742113 2.414995 0.000000 6.328717 3.238494 4.226142 3.613270 3.611892 2.823617 6.144552 1.379699 8.885481 2.498618 7.379180 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8.796452 2.122138 4.799545 3.427967 4.593769 3.413149 1.098653 2.636823 4.043421 2.744756 3.868934 2.175155 3.243244 4.988003 3.926771 6.107457 4.919760 5.278096 6.385630 6.806259 4.623242 8.231521 5.373268 4.230100 3.781527 1.797507 0.000000 4.709270 9.015162 5.714942 9.182114 11.526808 11.815221 3.417248 7.971979 2.113280 7.984440 2.168103 3.876742 4.568643 6.864246 5.638454 1.106314 3.391205 7.161209 7.228240 5.133485 9.175617 6.436113 7.825601 8.657361 9.530117 2.658717 10.986735 9.040707 2.519836 2.457696 4.099204 4.910176 0.000000 4.685362 7.329585 4.319610 8.380225 10.461466 10.503829 2.765936 6.598027 2.162652 6.447772 2.181338 3.316953 3.727578 5.668504 4.447639 1.121165 2.747136 5.723196 6.262292 4.596292 7.830401 5.776783 6.134231 7.676652 8.345546 2.790384 9.785312 7.500592 2.463051 3.094243 4.007284 4.109515 1.801644 0.000000 5.607924 6.764131 3.076234 8.698478 10.455944 10.038339 2.789875 5.906968 2.165751 5.347133 3.354273 2.174053 3.754543 5.287047 3.914566 2.754486 1.120275 4.179202 6.318842 5.112409 7.272917 6.222171 5.340704 7.746137 8.102544 2.789189 9.531901 6.218792 4.139762 4.056933 3.088118 2.464658 3.762202 2.586819 0.000000 6.118326 8.260963 4.195757 9.637165 11.505676 11.126096 3.432764 7.023800 2.113218 6.520626 3.895219 2.172027 4.588973 6.336456 4.939996 3.390114 1.106393 5.128591 7.293619 5.858508 8.384689 7.064239 6.809413 8.743578 9.169980 2.663253 10.605818 7.280235 4.926003 4.138069 2.462752 2.530425 4.210666 3.758902 1.803716 0.000000 6.899797 4.068112 2.061755 7.437582 8.218903 7.081357 4.757136 3.420785 6.023571 2.197645 6.086546 4.401350 4.476754 3.835720 3.315440 6.253387 4.671540 1.101021 5.256197 5.702616 4.591883 6.041173 2.761904 6.202263 5.835542 6.764009 6.987446 2.572092 6.524727 6.846031 5.313206 3.524704 7.349764 5.847263 3.990580 4.922623 0.000000 6.133514 4.594590 2.121508 6.315531 7.192543 6.253470 4.498090 2.705355 6.383975 2.180927 5.967067 4.219753 3.914955 2.979983 2.732739 6.546160 5.041168 1.106937 4.256629 4.907560 3.799686 5.072452 3.500124 5.135256 4.861845 7.413412 6.038611 2.484255 6.382674 6.544659 4.902726 3.205964 7.638758 6.369342 4.706160 5.313872 1.807768 0.000000 7.470349 2.860765 4.834649 4.589017 3.934053 2.375550 7.048459 2.105867 9.453645 2.642739 8.271875 7.526382 5.858331 3.394117 4.570822 9.047672 8.394538 4.008649 3.889757 6.080605 1.094270 5.303378 3.335564 3.482995 2.149174 10.508582 2.557136 2.334073 8.136137 9.008211 8.286644 6.790131 10.018513 8.581614 7.853408 8.984314 4.736473 4.132468 0.000000 2.642134 6.884269 5.338545 2.483351 5.243026 6.481096 4.657537 4.605030 7.408035 5.898712 5.089197 5.856703 3.490422 3.423665 3.917701 6.502873 7.120454 6.080060 2.162670 2.172057 4.847731 1.094012 6.462090 2.690458 4.148524 8.789080 5.289089 6.691596 4.535675 5.339770 6.097834 5.904665 7.044075 6.565949 7.219760 8.002298 7.115211 6.079964 5.931666 0.000000 6.203693 2.077066 2.787958 6.037130 6.813716 6.046983 4.841123 2.735343 6.524159 2.208047 5.779275 5.410605 4.163101 3.074613 3.093395 6.019972 5.692330 2.901574 4.145044 4.951176 3.638567 4.973392 1.102806 4.901643 4.625603 7.289177 5.758600 3.091025 5.664411 6.790215 6.457665 5.021385 6.944760 5.253434 4.858023 6.455738 3.218451 3.912420 3.948746 5.919684 0.000000 7.679127 2.072268 3.340152 7.371470 7.724791 6.443931 5.909739 3.457697 7.211765 2.189946 6.988528 6.065961 5.408973 4.233499 4.182111 7.037476 6.154958 2.764003 5.498090 6.399506 4.269933 6.464422 1.105342 6.146322 5.540229 7.795993 6.484827 2.535161 7.086565 7.963116 7.120672 5.461323 8.028039 6.282363 5.214509 6.667332 2.523790 3.766013 4.169017 7.456505 1.816919 0.000000 7.002425 8.775581 5.626145 10.762272 12.685757 12.409067 4.601316 8.333326 2.177538 7.786001 4.251380 4.238883 5.799436 7.631763 6.283365 2.802652 2.802573 6.763616 8.489878 6.915450 9.664747 8.148243 7.455241 9.932064 10.415437 1.119772 11.849079 8.684285 4.917312 4.769808 4.753015 4.916699 3.087558 2.668935 2.668088 3.097296 6.472931 7.364880 10.258415 9.015898 6.802625 7.219917 0.000000 6.822250 10.117402 6.649617 11.195545 13.385564 13.370514 4.875531 9.314292 2.119398 8.986856 4.089812 4.590984 6.210177 8.397997 7.029813 2.697479 3.410364 7.920993 9.042758 7.095783 10.628633 8.433484 8.800489 10.519067 11.211469 1.104682 12.681234 9.938281 4.775355 4.226994 4.730191 5.510605 2.419202 3.140225 3.803426 3.659195 7.791988 8.383808 11.343581 9.164250 8.073597 8.710993 1.799797 0.000000 7.282839 9.836606 6.148446 11.356602 13.376977 13.115591 4.880371 8.982766 2.119165 8.468112 4.601861 4.087382 6.216437 8.218982 6.802083 3.410188 2.695173 7.218662 9.064553 7.330774 10.345943 8.644491 8.430644 10.548748 11.082122 1.104856 12.541605 9.301999 5.514506 4.753183 4.223555 4.780563 3.657300 3.802547 3.133511 2.421524 6.930647 7.582136 10.967707 9.492879 7.895824 8.205218 1.799768 1.787051 0.000000 8.731435 6.606265 8.408858 3.747744 0.997322 2.348937 9.679925 5.634568 12.460321 6.813841 10.601638 10.527743 8.287551 6.100908 7.519218 11.733735 11.678510 8.004915 5.395598 7.702067 4.348478 6.374079 7.348942 3.925994 3.261420 13.702130 1.940743 6.719319 10.141739 11.131051 11.049975 10.007356 12.502847 11.405218 11.351718 12.410679 8.927614 7.928135 4.419164 6.221344 7.549430 8.338170 13.601232 14.342476 14.307482 0.000000 0.3610459 0.1057182 0.0868783 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= 290 290 291 291 291 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 20100 NPrTT= 103909 LenC2= 16517 LenP2D= 51268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1360.03942613570 -1359.36508184633 0.674344289377 -1360.13735411063 -0.772272264306 -1360.40467512801 -0.267321017379 -1360.42137309658 -0.016697968569 -1360.46164300076 -0.040269904174 -1360.46447339465 -0.002830393891 -1360.46500645114 -0.000533056494 -1360.46505486249 -0.000048411348 -1360.46506390041 -0.000009037918 -1360.46500805294 0.000055847466 -1360.46501133387 -0.000003280933 -1360.46500915567 0.000002178206 -1360.46501602903 -0.000006873363 -1360.46501644633 -0.000000417302 -1360.46501645771 -0.000000011376 -1360.46501645807 -0.000000000358 -1360.46501645819 -0.000000000120 -1360.46501645817 0.000000000015 -1360.46501646 19 1.355206678182e+03 -8.333257298211e+03 3.043673457696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. -2.52746919e+00 2.23784334e+00 -9.06815221e-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 9 9 8 8 8 8 7 7 7 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 -0.040397304 -0.044579661 0.010451357 0.055420484 0.018240949 0.020485476 -0.008713169 0.003011075 0.008677347 0.021300545 -0.079650738 0.023042459 0.008092003 -0.026840862 0.011265650 0.036266158 0.054788544 -0.021647486 -0.001905531 -0.013484943 -0.011442292 0.002425809 0.005491831 -0.000617471 -0.000006391 0.014630670 0.010747383 -0.002398088 -0.001723734 -0.006571847 -0.000871727 0.003603370 0.008024279 -0.000494614 0.010462588 -0.002471417 0.001263360 0.007357777 0.007132597 0.001306479 0.011172628 -0.008283402 0.003156670 -0.006072974 0.001416966 -0.002879095 -0.009463889 -0.008807176 -0.003292311 -0.010895764 -0.008329556 -0.000247272 0.011139974 -0.006141955 0.007878578 -0.003717694 0.002162751 0.028475592 0.031762110 -0.006856434 -0.007156079 0.013171437 -0.005979821 0.005423381 -0.001917399 0.001453505 -0.042821084 -0.012302786 -0.011313748 -0.032171575 0.066021751 -0.019556345 0.002874750 -0.007167818 0.002757078 -0.001027125 -0.013949956 -0.009813638 -0.018207380 -0.026949326 0.011330930 -0.006728593 -0.004933844 0.009419274 -0.000649745 0.001479916 -0.005542847 0.000882547 0.002781287 0.001019793 -0.001601854 -0.000838370 0.003098176 -0.006199365 -0.005938079 0.005899054 0.001924775 0.001292602 -0.002241923 0.001720178 0.004304464 0.000170386 0.001143275 0.001012866 0.004177610 0.000525712 -0.001762656 0.002126041 0.007954229 0.001225476 -0.003200663 0.003284150 0.000926599 -0.001172209 -0.005296805 -0.005970825 0.001627108 -0.001811749 0.002799287 -0.001447825 -0.002380173 -0.000569359 -0.005521908 -0.003320048 -0.001782383 -0.003716050 0.003866385 0.007735094 0.006246461 -0.000676325 -0.000957042 0.001809674 -0.000086485 0.001552340 -0.001796216 -0.003845173 0.005505465 -0.002069125 0.079650738 0.015930211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.49423232797 -1360.49427111768 -0.000038789708 -1360.49426980775 0.000001309938 -1360.49427155984 -0.000001752092 -1360.49427158922 -0.000000029378 -1360.49427160959 -0.000000020370 -1360.49427161313 -0.000000003547 -1360.49427161343 -0.000000000298 -1360.49427161346 -0.000000000024 -1360.49427161345 0.000000000010 -1360.49427161 10 1.354262887817e+03 -8.310381134902e+03 3.032750352721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13098 0.86132 1.02479 0.92224 1.30929 1.21559 1.39214 0.43602 0.40093 0.50276 1.13100 0.86137 1.02214 0.93240 1.14582 1.40480 1.35728 0.38845 0.49374 0.47805 1.13236 0.85930 0.94488 0.92349 1.15881 1.02741 1.23295 0.35752 0.22899 0.39535 1.13254 0.85915 0.97580 0.86588 1.30804 1.06093 0.99544 0.42270 0.25178 0.35080 1.13241 0.85928 0.96033 0.89508 1.03639 1.15713 1.24161 0.23938 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0.51095 0.25117 0.51283 0.28039 0.50883 0.30302 0.51278 0.26114 0.51293 0.26305 0.47460 0.14825 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 F F O O O O N N N 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 -0.196075 -0.215053 -0.261062 -0.223042 -0.382410 -0.285683 -0.186462 -0.177637 -0.063717 -0.156542 -0.368097 -0.370834 0.139173 0.242118 0.110662 -0.370448 -0.375026 -0.391328 0.230262 0.249172 -0.299939 -0.645728 -0.184518 0.069130 0.088388 -0.613173 0.102856 0.264275 0.229270 0.227588 0.228667 0.225041 0.217937 0.184995 0.198748 0.208202 0.241564 0.242166 0.297153 0.309335 0.237883 0.206782 0.188152 0.226080 0.224019 0.377155 0.00000 -2.73640593e+00 2.55261984e+00 -1.08949564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9552 6.4881 -2.7692 9.9065 -167.8339 -161.1570 -151.6439 -3.7664 -6.9293 -6.1455 -7.6223 -0.9454 8.5677 -3.7664 -6.9293 -6.1455 -37.7584 59.7015 -24.3105 -30.2065 -17.3203 23.8940 2.0956 2.0203 -39.7326 6.7851 -10981.9400 -2879.6513 -656.8277 -507.5916 -71.8889 83.4188 125.9688 -82.5117 159.5013 -2630.6666 -2002.2604 -587.8437 24.4386 -105.0321 21.4497 0 -1360.4942716 3.92E-9 7.947E-5 -5.666981,-0.7028943,6.3698752,-2.8002342,-5.1517827,-4.56902 C01 [X(C18H19F2N3O4)] -2.7364059 2.5526198 -1.0894956 @ 0.000002237 -0.000093288 -0.000018047 0.000071032 0.000027714 0.000051654 -0.000014354 0.000056132 0.000012411 -0.000015762 0.000035207 0.000180671 0.000071192 0.000088406 -0.000044086 -0.000116995 -0.000199830 0.000054723 0.000104988 -0.000005908 0.000014822 0.000071444 0.000029023 0.000025557 0.000020544 -0.000038123 -0.000031419 -0.000050448 -0.000037211 -0.000018680 -0.000010174 0.000021324 0.000012107 -0.000001531 -0.000129982 -0.000017707 -0.000415542 -0.000059731 0.000044026 -0.000118934 -0.000003743 0.000007553 0.000209266 -0.000039567 -0.000003660 0.000037915 0.000038160 -0.000007796 0.000034014 0.000020463 0.000072901 0.000137197 -0.000020101 -0.000036938 0.000049226 -0.000067661 0.000179945 0.000127119 0.000222678 -0.000054213 -0.000022303 0.000037028 -0.000028121 -0.000067183 -0.000084499 0.000043613 -0.000131131 -0.000063369 -0.000045403 -0.000022368 0.000050828 -0.000479432 0.000091938 -0.000002883 0.000104138 0.000022755 0.000055558 0.000008481 -0.000021100 0.000057968 0.000041478 -0.000001750 0.000016363 -0.000060383 -0.000027655 0.000000501 0.000018760 0.000019295 -0.000022341 0.000020490 0.000020522 0.000020363 0.000026116 -0.000003181 0.000036588 -0.000007704 -0.000002464 -0.000003622 0.000042002 -0.000019823 -0.000017853 -0.000000467 0.000016358 0.000000402 -0.000052790 -0.000006699 0.000015830 -0.000033091 -0.000033265 0.000002432 0.000003654 -0.000014986 -0.000011684 -0.000004009 -0.000010946 0.000001108 -0.000002216 0.000030435 0.000026119 0.000007136 0.000030971 0.000014722 -0.000002553 0.000015975 0.000041084 -0.000010099 -0.000031368 -0.000020894 -0.000020888 -0.000006715 0.000004249 -0.000001649 -0.000007983 -0.000003958 0.000002472 -0.000009764 0.000006000 0.000006636 360.20710639999976 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000195009 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H19F2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.20710639999976 0 1 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9212.inp" -scrdir="/scratch/" chk=000195009-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000195009 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 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000485 0.000116 0.066068 0.022637 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.729980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2562.8736620401 308 724 308 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.20710639999976 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.782695 0.000000 4.868793 4.361562 0.000000 5.063642 6.215835 6.152879 0.000000 7.737157 6.087059 7.554531 2.784413 0.000000 8.607693 4.792836 6.998137 4.359917 2.313002 0.000000 2.846132 6.724888 2.836368 6.512039 8.711727 8.844440 0.000000 5.611345 2.962459 2.867548 4.184569 4.854549 4.136069 4.943958 0.000000 5.186044 8.544632 4.714231 9.353201 11.504811 11.460516 2.878503 7.387959 0.000000 6.465198 2.426912 2.471872 5.660270 6.127671 4.993983 5.134524 1.482975 7.141759 0.000000 2.781364 7.756446 4.187715 7.227360 9.615352 9.964823 1.480957 6.192026 2.489159 6.435481 0.000000 4.083357 7.223536 2.924151 7.559314 9.590382 9.474856 1.480278 5.459518 2.476870 5.360237 2.468082 0.000000 2.435804 5.851402 2.435067 5.148669 7.317402 7.522005 1.395662 3.785077 4.246260 4.279928 2.525410 2.530645 0.000000 4.191369 4.004836 2.472624 3.704771 5.191111 5.066712 3.779203 1.420447 6.442287 2.498231 4.960602 4.513714 2.492525 0.000000 3.703882 4.591996 1.421241 4.880706 6.600036 6.438984 2.479316 2.465838 5.044522 2.856159 3.780134 3.134941 1.430178 1.422234 0.000000 4.297229 8.087071 4.630922 8.519911 10.765426 10.919270 2.467332 6.987953 1.481031 6.939896 1.542687 2.884241 3.675909 5.929624 4.644478 0.000000 5.231001 7.602639 3.566281 8.809318 10.754111 10.492007 2.484444 6.371500 1.482107 5.986875 2.910555 1.538818 3.694152 5.580373 4.159798 2.439669 0.000000 6.067333 3.798845 1.475440 6.364312 7.254248 6.291285 4.247618 2.446672 6.014881 1.538690 5.643813 4.125664 3.701192 2.780909 2.413388 6.067988 4.726347 0.000000 3.703459 4.900557 3.778013 2.404010 4.416386 4.923986 4.304793 2.446585 7.130927 3.793632 5.239224 5.280593 2.909416 1.424090 2.477135 6.428149 6.473389 4.190569 0.000000 1.414517 6.433998 3.710950 4.220012 6.706820 7.345378 2.486060 4.197649 5.261611 5.081588 3.057655 3.736976 1.435779 2.778092 2.410961 4.461951 4.956767 4.801688 2.425868 0.000000 6.402520 3.127045 4.239571 3.682991 3.652040 2.769832 6.171657 1.372093 8.711348 2.481988 7.356171 6.764133 4.913694 2.421767 3.718910 8.233046 7.729291 3.689971 2.796321 5.025308 0.000000 2.400593 6.071327 4.244713 2.832353 5.377204 6.229231 3.774805 3.729020 6.596789 4.926473 4.417226 4.940552 2.501438 2.435556 2.824105 5.771862 6.186621 5.021572 1.415041 1.388468 4.210635 0.000000 6.921350 1.458551 3.002407 6.281392 6.693913 5.578565 5.488233 2.501160 7.182249 1.538644 6.581349 5.856547 4.768907 3.299791 3.496583 6.844869 6.180050 2.542849 4.480720 5.593751 3.289325 5.509034 0.000000 4.910861 5.076676 5.035247 1.272311 2.937190 3.797756 5.801151 2.913226 8.624060 4.389809 6.694866 6.749908 4.405942 2.562646 3.864034 7.889022 7.946307 5.139087 1.496939 3.788202 2.492875 2.512291 5.067342 0.000000 6.178749 4.227188 5.149833 2.452846 2.421871 2.431732 6.572498 2.442905 9.293734 3.788394 7.623569 7.347161 5.207420 2.870454 4.292339 8.672985 8.446394 4.851440 2.497208 4.922457 1.393056 3.805403 4.495725 1.481269 0.000000 6.580489 9.296921 5.751458 10.689555 12.761273 12.604166 4.286036 8.501331 1.474826 8.078063 3.818390 3.808985 5.610249 7.672428 6.278098 2.460096 2.459788 6.953299 8.442736 6.656882 9.842500 7.968873 7.937029 9.922796 10.514261 0.000000 7.533748 4.895875 6.540699 3.099679 1.390373 1.265099 8.056586 3.721838 10.772610 4.877577 9.093167 8.811772 6.688849 4.343122 5.761968 10.142093 9.905560 6.074499 3.919857 6.337606 2.411995 5.135614 5.497250 2.641030 1.484518 11.978610 0.000000 7.436203 2.584294 3.423210 6.137336 6.157204 4.661154 6.141375 2.107022 8.090913 1.105687 7.485012 6.239188 5.288605 3.362831 3.859118 7.981373 6.858190 2.171910 4.540929 6.043292 2.603877 5.776968 2.155089 4.877480 3.988707 8.989890 4.812313 0.000000 2.372106 7.596412 4.537726 6.708932 9.154592 9.677647 2.122685 6.131541 3.434682 6.535485 1.100561 3.413015 2.629680 4.856107 3.892059 2.174003 3.889584 5.986572 4.915282 2.750540 7.181200 3.984593 6.565368 6.288488 7.308100 4.624124 8.739829 7.618377 0.000000 2.774126 8.722988 4.974656 7.628410 10.137279 10.609317 2.140910 6.927978 2.772919 7.252078 1.108889 2.780996 3.150847 5.636588 4.499650 2.175014 3.345802 6.377066 5.781341 3.435557 8.056712 4.805301 7.541976 7.208294 8.232931 4.101062 9.690976 8.264648 1.791584 0.000000 4.116197 8.224017 3.901032 7.949250 10.104723 10.120352 2.115433 6.238960 2.746804 6.259565 2.742627 1.111379 3.136995 5.216121 3.931056 3.299006 2.168731 5.000055 5.809321 4.064413 7.484239 5.300394 6.880496 7.252189 7.956242 4.084349 9.406563 7.089282 3.750170 2.591323 0.000000 4.565511 6.652601 2.296331 7.303348 9.107627 8.796452 2.122138 4.799545 3.427968 4.593769 3.413149 1.098652 2.636822 4.043421 2.744756 3.868933 2.175155 3.243244 4.988002 3.926771 6.107457 4.919759 5.278097 6.385630 6.806260 4.623242 8.231522 5.373268 4.230100 3.781527 1.797507 0.000000 4.709270 9.015162 5.714942 9.182114 11.526808 11.815221 3.417247 7.971979 2.113279 7.984440 2.168102 3.876742 4.568643 6.864245 5.638454 1.106314 3.391205 7.161209 7.228239 5.133485 9.175617 6.436112 7.825601 8.657360 9.530117 2.658717 10.986735 9.040707 2.519836 2.457695 4.099204 4.910176 0.000000 4.685362 7.329585 4.319610 8.380225 10.461467 10.503829 2.765937 6.598027 2.162652 6.447772 2.181338 3.316952 3.727579 5.668503 4.447639 1.121164 2.747136 5.723196 6.262292 4.596292 7.830401 5.776783 6.134231 7.676652 8.345547 2.790384 9.785312 7.500592 2.463051 3.094243 4.007283 4.109515 1.801644 0.000000 5.607924 6.764131 3.076233 8.698477 10.455944 10.038339 2.789875 5.906967 2.165751 5.347132 3.354272 2.174053 3.754542 5.287046 3.914565 2.754486 1.120275 4.179201 6.318841 5.112409 7.272917 6.222170 5.340703 7.746136 8.102544 2.789190 9.531900 6.218792 4.139761 4.056932 3.088117 2.464658 3.762202 2.586818 0.000000 6.118326 8.260964 4.195757 9.637164 11.505677 11.126096 3.432763 7.023800 2.113219 6.520626 3.895219 2.172028 4.588973 6.336456 4.939995 3.390114 1.106393 5.128591 7.293619 5.858508 8.384689 7.064239 6.809413 8.743578 9.169980 2.663253 10.605818 7.280235 4.926004 4.138069 2.462752 2.530425 4.210666 3.758902 1.803716 0.000000 6.899797 4.068112 2.061755 7.437582 8.218903 7.081357 4.757137 3.420785 6.023572 2.197645 6.086546 4.401350 4.476754 3.835719 3.315439 6.253388 4.671540 1.101021 5.256197 5.702616 4.591883 6.041173 2.761904 6.202263 5.835543 6.764009 6.987446 2.572092 6.524727 6.846031 5.313207 3.524704 7.349764 5.847263 3.990580 4.922623 0.000000 6.133514 4.594590 2.121508 6.315531 7.192543 6.253470 4.498090 2.705355 6.383975 2.180927 5.967067 4.219753 3.914954 2.979983 2.732738 6.546160 5.041168 1.106937 4.256629 4.907561 3.799686 5.072452 3.500124 5.135256 4.861845 7.413412 6.038611 2.484255 6.382674 6.544658 4.902726 3.205964 7.638757 6.369341 4.706159 5.313872 1.807767 0.000000 7.470348 2.860765 4.834650 4.589017 3.934053 2.375550 7.048459 2.105867 9.453646 2.642739 8.271874 7.526382 5.858330 3.394117 4.570822 9.047671 8.394538 4.008649 3.889756 6.080605 1.094269 5.303378 3.335564 3.482995 2.149174 10.508582 2.557136 2.334074 8.136136 9.008211 8.286644 6.790132 10.018513 8.581614 7.853407 8.984314 4.736473 4.132468 0.000000 2.642134 6.884269 5.338546 2.483351 5.243026 6.481096 4.657538 4.605030 7.408036 5.898712 5.089198 5.856702 3.490422 3.423665 3.917702 6.502873 7.120455 6.080059 2.162670 2.172057 4.847731 1.094013 6.462091 2.690458 4.148524 8.789081 5.289089 6.691597 4.535675 5.339770 6.097834 5.904665 7.044075 6.565949 7.219759 8.002298 7.115211 6.079964 5.931666 0.000000 6.203692 2.077066 2.787959 6.037129 6.813716 6.046983 4.841124 2.735343 6.524159 2.208047 5.779275 5.410605 4.163101 3.074612 3.093395 6.019972 5.692330 2.901574 4.145043 4.951176 3.638566 4.973392 1.102806 4.901642 4.625603 7.289177 5.758600 3.091026 5.664410 6.790214 6.457665 5.021386 6.944760 5.253435 4.858023 6.455739 3.218452 3.912420 3.948746 5.919684 0.000000 7.679127 2.072268 3.340152 7.371470 7.724791 6.443931 5.909740 3.457697 7.211766 2.189947 6.988528 6.065961 5.408973 4.233499 4.182111 7.037476 6.154958 2.764003 5.498090 6.399507 4.269933 6.464423 1.105342 6.146321 5.540229 7.795993 6.484828 2.535162 7.086564 7.963116 7.120673 5.461323 8.028040 6.282363 5.214509 6.667332 2.523790 3.766013 4.169017 7.456506 1.816920 0.000000 7.002425 8.775582 5.626145 10.762272 12.685757 12.409067 4.601316 8.333326 2.177537 7.786001 4.251379 4.238883 5.799436 7.631762 6.283365 2.802652 2.802573 6.763615 8.489877 6.915450 9.664747 8.148243 7.455241 9.932063 10.415437 1.119772 11.849079 8.684285 4.917312 4.769807 4.753015 4.916699 3.087558 2.668935 2.668088 3.097296 6.472932 7.364879 10.258415 9.015898 6.802625 7.219917 0.000000 6.822250 10.117402 6.649616 11.195544 13.385563 13.370514 4.875530 9.314291 2.119397 8.986856 4.089812 4.590985 6.210177 8.397996 7.029812 2.697479 3.410364 7.920992 9.042758 7.095783 10.628633 8.433484 8.800489 10.519067 11.211469 1.104682 12.681234 9.938281 4.775355 4.226994 4.730191 5.510605 2.419202 3.140224 3.803426 3.659195 7.791988 8.383807 11.343581 9.164251 8.073597 8.710993 1.799797 0.000000 7.282839 9.836606 6.148446 11.356602 13.376976 13.115591 4.880370 8.982766 2.119165 8.468112 4.601861 4.087382 6.216436 8.218981 6.802083 3.410188 2.695173 7.218661 9.064552 7.330774 10.345942 8.644490 8.430644 10.548747 11.082122 1.104856 12.541605 9.301999 5.514505 4.753183 4.223555 4.780563 3.657300 3.802545 3.133511 2.421524 6.930647 7.582136 10.967706 9.492879 7.895824 8.205218 1.799768 1.787051 0.000000 8.731434 6.606265 8.408858 3.747744 0.997322 2.348937 9.679925 5.634568 12.460321 6.813841 10.601637 10.527743 8.287551 6.100908 7.519218 11.733734 11.678510 8.004915 5.395598 7.702067 4.348478 6.374079 7.348943 3.925994 3.261419 13.702130 1.940743 6.719319 10.141739 11.131050 11.049975 10.007356 12.502846 11.405218 11.351717 12.410679 8.927614 7.928135 4.419164 6.221343 7.549430 8.338171 13.601231 14.342476 14.307482 0.000000 C18H19F2N3O4 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 0 360.20710639999976 AuxInfo=1/0/N:26,16,17,11,12,22,23,21,18,10,19,25,20,14,13,24,15,27,2,1,9,7,8,4,5,6,3/E:(2,3)(4,5)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46FFOO1OO1NNNCCCC3C3C3CCCC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s7;s7;s7;s8;s3s13s14;s9s11;s9s12;s3s10;s14;s1s13;s8;s19s20;s2s10;s4s19;s21s24;s9;s5s6s25;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610459 0.1057182 0.0868783 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= 20100 NPrTT= 103909 LenC2= 16517 LenP2D= 51268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.88D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1360.06703720848 -1359.28064453591 0.786392672570 -1360.07636586839 -0.795721332483 -1360.43024617220 -0.353880303805 -1360.44600324847 -0.015757076274 -1360.49038219056 -0.044378942090 -1360.49355465211 -0.003172461554 -1360.49389863285 -0.000343980738 -1360.49401409227 -0.000115459418 -1360.49403446807 -0.000020375802 -1360.49405009874 -0.000015630670 -1360.49405852415 -0.000008425412 -1360.49412326704 -0.000064742890 -1360.49412940176 -0.000006134714 -1360.49412318174 0.000006220018 -1360.49413206644 -0.000008884696 -1360.49413235406 -0.000000287620 -1360.49413236709 -0.000000013034 -1360.49413236768 -0.000000000593 -1360.49413236776 -0.000000000081 -1360.49413236784 -0.000000000074 -1360.49413237 21 1.354263674519e+03 -8.310382645299e+03 3.032751176372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 710000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.05D+03 1.66D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 4.13D+02 2.86D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.27D+00 8.49D-02. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.03D-03 2.40D-03. 105 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.90D-07 3.38D-05. 21 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.98D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 5.83D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.779 -11.353 239.773 2.649 -16.939 136.320 691.274 -37.737 525.977 19.462 -55.523 227.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10015S Thu Nov 2 07:33:36 2017 -24.28129 -24.27452 -18.82997 -18.79579 -18.74883 -18.72509 -14.09444 -14.03214 -13.99981 -10.02836 -10.00774 -10.00338 -10.00117 -9.99820 -9.99177 -9.98188 -9.97943 -9.97899 -9.97567 -9.93844 -9.93647 -9.93093 -9.92952 -9.92936 -9.92906 -9.92027 -9.91984 -1.10956 -1.09489 -1.01153 -1.00421 -0.93966 -0.92197 -0.91763 -0.88734 -0.84478 -0.80638 -0.77479 -0.73853 -0.72365 -0.70746 -0.69590 -0.67428 -0.66008 -0.62704 -0.62155 -0.60786 -0.59651 -0.57914 -0.56294 -0.54216 -0.53141 -0.52276 -0.50038 -0.49965 -0.48364 -0.47412 -0.46988 -0.46169 -0.45307 -0.44479 -0.43231 -0.42703 -0.42570 -0.42526 -0.42234 -0.41612 -0.41370 -0.40943 -0.40274 -0.39955 -0.39582 -0.39017 -0.37755 -0.37547 -0.36937 -0.36681 -0.35228 -0.34323 -0.33844 -0.33633 -0.33399 -0.33110 -0.32423 -0.32106 -0.32013 -0.31627 -0.31399 -0.31030 -0.30597 -0.28650 -0.26551 -0.25689 -0.23466 -0.22315 -0.20271 -0.18453 -0.18364 -0.17261 -0.08870 -0.07904 -0.03804 -0.01749 -0.01072 -0.00058 0.03467 0.05049 0.05571 0.06030 0.06514 0.06611 0.06998 0.08143 0.08311 0.08911 0.09819 0.10481 0.10951 0.11545 0.11774 0.12160 0.12600 0.12825 0.13543 0.13914 0.14282 0.14696 0.15332 0.15684 0.16311 0.16433 0.16645 0.16891 0.17668 0.18158 0.18335 0.18975 0.19359 0.19825 0.20541 0.20862 0.21552 0.22452 0.22617 0.22759 0.23169 0.23525 0.24153 0.25331 0.25679 0.26361 0.26823 0.27222 0.27741 0.28409 0.28835 0.29136 0.29914 0.30482 0.30903 0.31154 0.31997 0.32316 0.32648 0.33083 0.33735 0.34141 0.34663 0.34742 0.35336 0.36397 0.36642 0.37189 0.37704 0.38323 0.38578 0.39034 0.39279 0.40165 0.40436 0.41012 0.41917 0.42271 0.44037 0.44503 0.45826 0.46020 0.46271 0.46702 0.48100 0.48742 0.48949 0.50903 0.51923 0.52710 0.53564 0.54602 0.56050 0.56418 0.57501 0.58975 0.59568 0.60096 0.61218 0.62325 0.63165 0.66292 0.67165 0.67541 0.69069 0.69924 0.71537 0.72629 0.74907 0.77481 0.78495 0.79277 0.79905 0.81239 0.81934 0.83619 0.84672 0.85053 0.85954 0.86552 0.87869 0.88430 0.89587 0.90343 0.91365 0.92798 0.93189 0.94017 0.95110 0.95580 0.96206 0.97104 0.98547 0.99329 1.00592 1.01021 1.01904 1.02169 1.03240 1.03539 1.03703 1.05786 1.07087 1.07700 1.08769 1.09708 1.10356 1.12244 1.12811 1.13414 1.14027 1.14863 1.16335 1.16949 1.17648 1.18802 1.21245 1.21804 1.22659 1.23839 1.26662 1.26968 1.31655 1.32306 1.35630 1.39016 1.48756 1.51436 1.52193 1.58157 1.61116 1.71588 1.75272 1.77717 1.87917 1.96180 22.24847 22.41282 22.44149 22.49341 22.52422 22.52515 22.55904 22.56200 22.56893 22.58116 22.58617 22.61880 22.65141 22.66502 22.69530 22.71137 22.72340 22.78201 31.49554 31.51772 31.56540 41.48334 41.53758 41.55890 41.58425 52.93594 52.99253 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 F F O O O O N N N 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 -0.196072 -0.215038 -0.261122 -0.223046 -0.382420 -0.285696 -0.186401 -0.177817 -0.063493 -0.157104 -0.368436 -0.370736 0.139441 0.242182 0.110949 -0.370465 -0.375230 -0.391252 0.230192 0.249104 -0.299749 -0.645713 -0.184424 0.069251 0.088388 -0.613223 0.102864 0.264369 0.229312 0.227618 0.228602 0.224998 0.217919 0.184963 0.198749 0.208245 0.241552 0.242183 0.297117 0.309321 0.237873 0.206808 0.188159 0.226095 0.224027 0.377155 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 F F O O O O N N N C C C C C C C C C C C C C C C C C C -0.196072 -0.215038 -0.261122 -0.223046 -0.005265 -0.285696 -0.186401 -0.177817 -0.063493 0.107265 0.088494 0.082864 0.139441 0.242182 0.110949 0.032417 0.031764 0.092483 0.230192 0.249104 -0.002632 -0.336392 0.260258 0.069251 0.088388 0.025057 0.102864 0.00000 -2.76486516e+00 2.66484593e+00 -6.66251897e-01 3.90778623e+02 -1.13527319e+01 2.39772604e+02 2.64853678e+00 -1.69394104e+01 1.36320119e+02 -13.4482 -5.2806 -0.0009 -0.0005 0.0005 0.4218 15.7276 26.1930 35.2182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6494 26.0190 35.1851 46.0000 50.6725 70.5263 76.7066 104.8747 117.0809 139.4759 149.7716 166.7828 181.1721 202.6870 219.1571 230.7531 240.5722 258.5248 266.3726 285.2014 301.7447 315.0784 340.1588 341.0579 348.1436 367.9427 384.9528 392.7333 405.3077 419.1680 439.8923 467.3955 468.8537 479.9112 516.6672 531.8847 548.1914 563.6039 596.7337 607.2056 623.5528 636.2198 649.9313 692.1687 702.0616 717.4932 727.0385 745.9749 793.1032 801.6901 825.0588 838.2091 874.7215 910.0809 913.1372 923.4398 945.0906 948.8936 962.6939 968.4984 995.1472 1002.6931 1023.9022 1039.2043 1047.4614 1065.6809 1069.4089 1072.6902 1093.1759 1110.4456 1126.8742 1135.8285 1147.3939 1155.0453 1174.8792 1193.5554 1201.6846 1215.4050 1225.5170 1234.9787 1252.2761 1270.4058 1275.0124 1288.0416 1293.5894 1321.3249 1335.4679 1340.9104 1344.1795 1356.9297 1359.8823 1368.4854 1371.2602 1375.2615 1379.9388 1393.0500 1404.9420 1430.8875 1445.4685 1452.7649 1453.7134 1459.0177 1460.9707 1463.3630 1469.2335 1473.4933 1481.7010 1507.0442 1540.7418 1554.5681 1585.0127 1616.5726 1624.6041 2844.8529 2852.0263 2867.7698 2952.8643 2975.6882 3004.1241 3020.6926 3024.2048 3027.3138 3031.2422 3039.3303 3078.6112 3102.6364 3104.4578 3108.5374 3116.1839 3161.9838 3170.0835 3492.4375 4.5362 6.5012 9.4587 6.2086 8.9697 9.1439 3.8431 3.4674 5.0247 7.3287 3.4099 6.4352 3.9540 5.1173 4.7806 1.2664 4.5540 3.2086 9.1109 2.5058 6.7887 2.4818 3.4771 4.5920 4.2810 7.9390 4.1582 5.1522 2.3931 6.2662 4.1968 2.9574 4.7495 5.7237 5.9763 5.6919 3.8011 3.0078 1.9449 3.0594 5.6738 3.4670 3.3691 5.4561 6.6819 5.2803 6.7843 3.5710 6.4215 5.1112 5.0291 1.5908 4.9377 1.4367 2.4118 2.3968 2.8104 1.6667 3.7953 3.3915 2.9614 2.5108 3.1445 4.1863 1.7434 1.7453 2.5103 2.2546 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