Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 53 53 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 501.15991919999965 1 1 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.5659,-.1653;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2673;-.3889,2.3806,-.301;.6788,3.2688,-.2286;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6433,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.8669,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8888,.9871;-4.4254,2.4573,.8282;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0569;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 /usr/local/CompChem/Gaussian/g16/g16 Output=2_S.log chk=2_S.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.0802 1.9996 1.8921 1.8779 1.971 1.961 1.3913 1.34 1.4831 1.3936 1.0898 1.3882 1.5123 1.3924 1.0896 1.328 1.0914 1.3904 1.3523 1.3915 1.0899 1.332 1.3855 1.5123 1.3906 1.0863 1.0894 1.3362 1.3314 1.3362 1.3358 1.3311 1.3356 1.0894 1.4052 1.403 1.5013 1.268 1.2707 1.5013 1.0966 1.1003 1.1013 1.1015 1.0966 1.1003 1.0986 1.5342 1.517 1.1046 1.4756 1.1077 1.1048 1.2287 1.105 1.099 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 80.4242 89.9633 87.5999 93.4726 86.9736 101.2559 90.0606 95.5487 88.3146 87.6427 93.3305 85.6902 121.4526 123.9547 114.5655 118.2236 121.4645 120.3119 119.9486 118.6846 121.3668 117.9379 121.9563 120.1054 122.1245 121.198 116.677 112.866 126.2553 120.3017 122.4593 116.0447 121.4454 119.0178 120.7971 120.18 114.4375 126.5503 118.9562 119.3959 118.9991 121.5975 123.0848 117.5312 119.3839 118.0657 122.2665 119.6676 111.0131 112.2614 110.9639 107.6144 107.1645 107.597 110.8622 112.1325 111.0536 107.6666 107.216 107.6969 117.9356 117.9638 124.0766 119.9819 125.1046 114.913 124.8824 119.9913 115.1173 124.9545 112.5127 109.2395 108.8737 109.6175 109.2176 107.2365 109.0005 112.4351 109.2935 109.0896 107.239 109.6439 125.2282 100.1705 106.3482 119.6641 106.8034 107.4777 114.7628 113.6608 110.2712 113.909 109.219 103.948 105.3218 121.0681 120.3698 118.5449 113.9049 109.9748 110.9792 114.2386 107.1351 106.7927 107.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A106 A107 A108 A109 A110 A111 7 13 41 7 13 41 1 1 1 1 1 1 42 32 48 42 32 48 13 7 7 13 7 7 -1 -1 -1 -2 -2 -2 181.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3874 181.0726 179.1291 182.8889 183.1913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 1 11.7129 -177.0483 -171.1759 0.0629 -75.6208 95.618 101.1879 -87.5733 -10.0617 172.7093 78.0123 -99.2167 170.8092 -6.4198 -103.5733 79.1977 92.0307 4.4457 -88.7379 -174.4922 -93.8677 -174.3986 -4.138 84.4899 -174.9088 74.0707 -57.9515 8.1264 -102.8941 125.0838 -87.3355 161.644 29.6218 95.8886 -15.1319 -147.1541 -172.9777 -92.5676 97.2022 8.716 0.7264 -179.2884 -177.273 2.7121 170.68 -1.1412 -11.1445 177.0343 3.6751 -178.8802 -174.4484 2.9962 0.2483 -179.7377 -179.737 0.2769 -0.7831 179.4348 179.2026 -0.5795 -56.2548 -176.7532 62.8051 123.7593 3.2609 -117.1808 0.3935 -179.865 -179.8203 -0.0788 -170.0769 0.5678 10.1706 -179.1847 176.2995 -2.879 -1.0094 179.8121 7.1623 -175.3817 -175.365 2.0911 -0.6156 -179.6365 178.5681 -0.4528 175.5348 -4.5219 -1.5819 178.3614 1.1096 -179.0402 -179.8957 -0.0456 60.6868 -178.9415 -58.3977 -118.3117 2.06 122.6038 -0.0171 -179.8713 -179.9594 0.1864 0.0568 -179.6875 -178.1217 2.1339 -179.9473 -1.0932 -1.7692 177.0849 4.6788 126.6565 -116.5361 -175.5518 -53.5741 63.2333 1.6688 -178.0871 -2.2959 178.8002 -116.1768 4.9135 126.911 62.7851 -176.1247 -54.1272 142.166 19.1449 -99.0106 35.8577 -87.1635 154.681 -83.1415 153.8374 35.6819 179.2369 -62.3964 59.1862 -67.6603 50.7064 172.289 50.9607 169.3274 -69.09 167.0009 -14.5277 41.4218 -140.1067 -69.6899 108.7816 1.4833 179.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00541 0.00603 0.00604 0.00748 0.00748 0.00986 0.01520 0.01586 0.01608 0.01685 0.01715 0.01743 0.01808 0.01893 0.02031 0.02036 0.02119 0.02189 0.02205 0.02208 0.02220 0.02230 0.02241 0.02252 0.02266 0.02353 0.02363 0.02422 0.02441 0.02624 0.03094 0.03435 0.03586 0.03784 0.04496 0.05280 0.05302 0.05723 0.05936 0.06193 0.06505 0.07107 0.07112 0.07614 0.07630 0.08098 0.09158 0.09567 0.09696 0.10407 0.10688 0.10715 0.10979 0.10991 0.11080 0.12821 0.13952 0.14899 0.14981 0.15437 0.15923 0.15994 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.18214 0.19052 0.19798 0.21417 0.21864 0.22414 0.22471 0.23492 0.23535 0.23718 0.24433 0.24578 0.24762 0.24978 0.24996 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.28432 0.30659 0.31117 0.31124 0.32237 0.32238 0.32795 0.32848 0.33139 0.33157 0.33181 0.33195 0.33521 0.33540 0.33648 0.33651 0.33683 0.33793 0.33837 0.34055 0.34066 0.34654 0.34829 0.34841 0.34863 0.34885 0.34887 0.35239 0.42337 0.42711 0.42843 0.43546 0.44280 0.44544 0.46985 0.47184 0.47226 0.47525 0.49660 0.53364 0.57396 0.58058 0.58063 0.58147 0.58203 0.58308 0.59179 0.59247 0.72318 0.76419 0.85819 Linear search 1 2 0.00008237 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.93095 3.77861 3.57559 3.54863 3.72462 3.70574 2.62910 2.53217 2.80259 2.63347 2.05933 2.62327 2.85776 2.63120 2.05898 2.50959 2.06241 2.62745 2.55549 2.62963 2.05954 2.51714 2.61823 2.85789 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-0.00005 -0.00001 -0.00004 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00005 -0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00006 0.00002 0.00005 0.00005 0.00008 0.00003 0.00006 -0.00003 -0.00003 -0.00006 -0.00006 0.00008 0.00007 0.00008 0.00011 0.00011 0.00011 -0.00000 -0.00000 -0.00004 -0.00004 0.00002 -0.00006 0.00003 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00007 0.00008 0.00008 0.00007 -0.00001 0.00009 0.00005 -0.00010 -0.00010 -0.00010 -0.00006 -0.00006 -0.00006 0.00001 0.00002 0.00004 -0.00000 0.00001 0.00003 0.00003 0.00004 0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00007 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00006 3.93097 3.77864 3.57559 3.54861 3.72460 3.70572 2.62910 2.53217 2.80259 2.63347 2.05933 2.62327 2.85776 2.63120 2.05898 2.50959 2.06241 2.62746 2.55549 2.62962 2.05954 2.51715 2.61823 2.85789 2.62794 2.05288 2.05863 2.52511 2.51596 2.52507 2.52438 2.51541 2.52391 2.05859 2.65534 2.65130 2.83713 2.39614 2.40127 2.83710 2.07219 2.07928 2.08114 2.08147 2.07237 2.07923 2.07607 2.89919 2.86670 2.08734 2.78847 2.09319 2.08776 2.32185 2.08808 2.07680 2.07868 1.40366 1.57016 1.52891 1.63143 1.51799 1.76725 1.57187 1.66765 1.54138 1.52962 1.62891 1.49556 2.11975 2.16342 1.99955 2.06339 2.11995 2.09984 2.09350 2.07144 2.11825 2.05840 2.12854 2.09623 2.13148 2.11530 2.03640 1.96989 2.20357 2.09966 2.13731 2.02536 2.11963 2.07725 2.10831 2.09754 1.99732 2.20872 2.07617 2.08385 2.07693 2.12228 2.14824 2.05131 2.08364 2.06064 2.13395 2.08860 1.93754 1.95933 1.93669 1.87822 1.87037 1.87792 1.93490 1.95708 1.93826 1.87914 1.87128 1.87967 2.05836 2.05885 2.16555 2.09408 2.18349 2.00561 2.17961 2.09424 2.00918 2.18086 1.96372 1.90660 1.90020 1.91319 1.90621 1.87163 1.90242 1.96236 1.90753 1.90398 1.87167 1.91364 2.18564 1.74831 1.85614 2.08852 1.86406 1.87581 2.00301 1.98375 1.92457 1.98812 1.90624 1.81424 1.83819 2.11303 2.10084 2.06902 1.98803 1.91941 1.93694 1.99385 1.86986 1.86388 1.87436 3.17091 2.97382 3.16034 3.12640 3.19204 3.19726 0.20441 -3.09006 -2.98763 0.00109 -1.31987 1.66885 1.76605 -1.52842 -0.17558 3.01435 1.36160 -1.73165 2.98120 -0.11205 -1.80769 1.38225 1.60618 0.07753 -1.54881 -3.04549 -1.63833 -3.04385 -0.07224 1.47460 -3.05274 1.29278 -1.01148 0.14185 -1.79581 2.18311 -1.52428 2.82124 0.51698 1.67356 -0.26411 -2.56837 -3.01904 -1.61562 1.69649 0.15211 0.01269 -3.12917 -3.09397 0.04736 2.97896 -0.01992 -0.19450 3.08981 0.06415 -3.12206 -3.04467 0.05230 0.00432 -3.13703 -3.13700 0.00483 -0.01366 3.13172 3.12768 -0.01012 -0.98180 -3.08489 1.09619 2.16004 0.05695 -2.04516 0.00687 -3.13924 -3.13844 -0.00137 -2.96844 0.00991 0.17748 -3.12735 3.07698 -0.05025 -0.01762 3.13833 0.12498 -3.06100 -3.06074 0.03647 -0.01071 -3.13518 3.11662 -0.00785 3.06371 -0.07884 -0.02758 3.11306 0.01934 -3.12487 -3.13984 -0.00086 1.05926 -3.12305 -1.01915 -2.06482 0.03606 2.13995 -0.00030 -3.13935 -3.14092 0.00322 0.00101 -3.13620 -3.10879 0.03719 -3.14070 -0.01906 -0.03091 3.09073 0.08166 2.21057 -2.03394 -3.06389 -0.93497 1.10371 0.02920 -3.10821 -0.03998 3.12070 -2.02777 0.08566 2.21491 1.09574 -3.07401 -0.94476 2.48128 0.33416 -1.72802 0.62583 -1.52128 2.69972 -1.45106 2.68501 0.62283 3.12820 -1.08910 1.03292 -1.18098 0.88490 3.00692 0.88932 2.95520 -1.20596 2.91465 -0.25358 0.72290 -2.44533 -1.21637 1.89858 0.02591 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.000548 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.739205e-09 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 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.0802 1.9996 1.8921 1.8779 1.971 1.961 1.3913 1.34 1.4831 1.3936 1.0898 1.3882 1.5123 1.3924 1.0896 1.328 1.0914 1.3904 1.3523 1.3915 1.0899 1.332 1.3855 1.5123 1.3906 1.0863 1.0894 1.3362 1.3314 1.3362 1.3358 1.3311 1.3356 1.0894 1.4052 1.403 1.5013 1.268 1.2707 1.5013 1.0966 1.1003 1.1013 1.1015 1.0966 1.1003 1.0986 1.5342 1.517 1.1046 1.4756 1.1077 1.1048 1.2287 1.105 1.099 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 80.4242 89.9633 87.5999 93.4726 86.9736 101.2559 90.0606 95.5487 88.3146 87.6427 93.3305 85.6902 121.4526 123.9547 114.5655 118.2236 121.4645 120.3119 119.9486 118.6846 121.3668 117.9379 121.9563 120.1054 122.1245 121.198 116.677 112.866 126.2553 120.3017 122.4593 116.0447 121.4454 119.0178 120.7971 120.18 114.4375 126.5503 118.9562 119.3959 118.9991 121.5975 123.0848 117.5312 119.3839 118.0657 122.2665 119.6676 111.0131 112.2614 110.9639 107.6144 107.1645 107.597 110.8622 112.1325 111.0536 107.6666 107.216 107.6969 117.9356 117.9638 124.0766 119.9819 125.1046 114.913 124.8824 119.9913 115.1173 124.9545 112.5127 109.2395 108.8737 109.6175 109.2176 107.2365 109.0005 112.4351 109.2935 109.0896 107.239 109.6439 125.2282 100.1705 106.3482 119.6641 106.8034 107.4777 114.7628 113.6608 110.2712 113.909 109.219 103.948 105.3218 121.0681 120.3698 118.5449 113.9049 109.9748 110.9792 114.2386 107.1351 106.7927 107.3924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 7 13 41 7 13 1 1 1 1 1 42 32 48 42 32 13 7 7 13 7 -1 -1 -1 -2 -2 181.6801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3874 181.0726 179.1291 182.8889 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 11.7129 -177.0483 -171.1759 0.0629 -75.6208 95.618 101.1879 -87.5733 -10.0617 172.7093 78.0123 -99.2167 170.8092 -6.4198 -103.5733 79.1977 92.0307 4.4457 -88.7379 -174.4922 -93.8677 -174.3986 -4.138 84.4899 -174.9088 74.0707 -57.9515 8.1264 -102.8941 125.0838 -87.3355 161.644 29.6218 95.8886 -15.1319 -147.1541 -172.9777 -92.5676 97.2022 8.716 0.7264 -179.2884 -177.273 2.7121 170.68 -1.1412 -11.1445 177.0343 3.6751 -178.8802 -174.4484 2.9962 0.2483 -179.7377 -179.737 0.2769 -0.7831 179.4348 179.2026 -0.5795 -56.2548 -176.7532 62.8051 123.7593 3.2609 -117.1808 0.3935 -179.865 -179.8203 -0.0788 -170.0769 0.5678 10.1706 -179.1847 176.2995 -2.879 -1.0094 179.8121 7.1623 -175.3817 -175.365 2.0911 -0.6156 -179.6365 178.5681 -0.4528 175.5348 -4.5219 -1.5819 178.3614 1.1096 -179.0402 -179.8957 -0.0456 60.6868 -178.9415 -58.3977 -118.3117 2.06 122.6038 -0.0171 -179.8713 -179.9594 0.1864 0.0568 -179.6875 -178.1217 2.1339 -179.9473 -1.0932 -1.7692 177.0849 4.6788 126.6565 -116.5361 -175.5518 -53.5741 63.2333 1.6688 -178.0871 -2.2959 178.8002 -116.1768 4.9135 126.911 62.7851 -176.1247 -54.1272 142.166 19.1449 -99.0106 35.8577 -87.1635 154.681 -83.1415 153.8374 35.6819 179.2369 -62.3964 59.1862 -67.6603 50.7064 172.289 50.9607 169.3274 -69.09 167.0009 -14.5277 41.4218 -140.1067 -69.6899 108.7816 1.4833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0510691736 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 0.1215697 0.1090062 0.0686623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 0.1215697 0.1090062 0.0686623 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 607 607 607 607 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3117.21488628051 -3120.41454911953 -3.199662839029 -3117.32742688375 3.087122235783 -3126.92226307313 -9.594836189379 -3127.10418113360 -0.181918060468 -3127.30797271949 -0.203791585895 -3127.31957073038 -0.011598010885 -3127.32135017288 -0.001779442504 -3127.32176858407 -0.000418411186 -3127.32188301334 -0.000114429272 -3127.32189324406 -0.000010230718 -3127.32189564553 -0.000002401475 -3127.32189659314 -0.000000947607 -3127.32189879085 -0.000002197708 -3127.32189943926 -0.000000648410 -3127.32189949801 -0.000000058747 -3127.32189953841 -0.000000040408 -3127.32189957094 -0.000000032528 -3127.32189958098 -0.000000010038 -3127.32189958219 -0.000000001208 -3127.32189958257 -0.000000000379 -3127.32189958280 -0.000000000234 -3127.32189958271 0.000000000092 -3127.32189958277 -0.000000000061 -3127.32189958276 0.000000000012 -3127.32189958287 -0.000000000112 -3127.32189958 26 3.109545162866e+03 -1.620185753140e+04 5.540552037378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526427728 LenY= 7526047656 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /usr/local/CompChem/Gaussian/g16/l716.exe) PT5591S 2025-09-11T12:42:49.000 -24.86593 -24.86469 -24.86211 -24.86182 -24.86081 -24.86043 -19.31413 -19.27032 -19.26827 -14.51796 -14.50002 -10.56540 -10.56364 -10.41910 -10.38951 -10.38882 -10.38815 -10.38454 -10.37460 -10.36808 -10.36423 -10.36105 -10.34817 -10.34614 -10.34359 -10.34081 -10.31200 -10.29537 -10.29531 -10.29491 -10.28417 -10.28111 -3.86716 -2.54583 -2.54431 -2.52753 -1.42587 -1.42442 -1.33072 -1.32930 -1.32688 -1.32542 -1.18909 -1.14734 -1.13120 -1.10774 -1.08133 -0.96119 -0.95324 -0.93039 -0.89264 -0.87798 -0.87431 -0.83881 -0.83751 -0.82747 -0.81273 -0.79449 -0.79212 -0.76901 -0.75153 -0.74792 -0.71514 -0.71001 -0.70566 -0.70379 -0.70241 -0.70071 -0.67497 -0.66266 -0.65592 -0.64409 -0.63381 -0.61599 -0.60882 -0.60352 -0.59864 -0.59797 -0.59556 -0.58003 -0.57787 -0.57708 -0.57576 -0.57403 -0.57246 -0.56606 -0.55918 -0.55787 -0.54799 -0.54374 -0.54066 -0.53593 -0.53186 -0.53021 -0.52578 -0.51946 -0.51779 -0.51490 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51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.490178 0.132137 -0.029445 -0.120527 -0.015389 0.103256 -0.210469 0.087976 0.082244 0.094015 0.172104 -0.033860 -0.207980 -0.111661 0.090218 0.120905 -0.018860 0.089174 0.084069 0.626916 -0.184098 -0.170618 -0.183516 0.628929 -0.182468 -0.169515 -0.182120 -0.239240 0.038520 0.148684 0.143533 -0.372890 -0.007327 0.061727 0.077052 0.080053 -0.003268 0.081510 0.061731 0.075393 -0.351121 -0.164672 0.038129 -0.086748 0.097980 0.276349 0.109251 -0.264346 -0.012318 0.039615 0.045235 0.033164 0.112407 1.00000 -2.83659451e+00 2.49899410e-01 -7.51713080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2099 0.6352 -1.9107 7.4858 -162.8905 -157.8340 -172.8110 0.0739 7.3074 -11.6413 1.6213 6.6778 -8.2991 0.0739 7.3074 -11.6413 -96.8167 137.6796 -146.2591 -86.2198 50.0335 -78.0650 -55.1387 64.8529 -64.9499 38.0328 -8073.4458 -7171.7943 -1786.5561 -91.2911 238.7714 -109.1609 374.0760 128.0556 309.3469 -2674.7318 -1591.9525 -1604.7501 32.3680 2.0342 -76.7825 0 -3127.3218996 2.756E-9 5.174E-6 1.2054037,4.9648062,-6.1702099,0.054945,5.4328607,-8.6550462 C01 [X(C21H20Co1F6N2O3)] -2.8779607 0.8210861 -1.2095989 0.000000404 0.000000512 0.000003663 -0.000002086 -0.000001319 -0.000003314 0.000000258 -0.000002391 -0.000005500 -0.000000497 0.000000144 -0.000007645 -0.000002227 -0.000000402 -0.000005103 -0.000000951 0.000001097 -0.000004048 0.000003308 0.000000534 0.000002896 -0.000000592 -0.000000744 -0.000005935 -0.000001955 0.000000246 -0.000007191 -0.000001953 0.000000342 -0.000002162 -0.000003355 0.000002939 -0.000002008 0.000002055 0.000001157 -0.000001606 0.000002160 -0.000001563 0.000001633 0.000001143 -0.000001901 0.000000320 0.000000365 -0.000000690 -0.000003168 0.000000115 0.000003390 -0.000001583 -0.000002141 0.000000239 -0.000000481 0.000001077 0.000001011 0.000007211 0.000000808 0.000000198 0.000003801 -0.000001856 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Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 44 44 44 46 46 49 49 49 7 13 32 41 42 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 45 46 53 47 48 50 51 52 2.0802 1.9996 1.8921 1.8779 1.971 1.961 1.3913 1.34 1.4831 1.3936 1.0898 1.3882 1.5123 1.3924 1.0896 1.328 1.0914 1.3904 1.3523 1.3915 1.0899 1.332 1.3855 1.5123 1.3906 1.0863 1.0894 1.3362 1.3314 1.3362 1.3358 1.3311 1.3356 1.0894 1.4052 1.403 1.5013 1.268 1.2707 1.5013 1.0966 1.1003 1.1013 1.1015 1.0966 1.1003 1.0986 1.5342 1.517 1.1046 1.4756 1.1077 1.1048 1.2287 1.105 1.099 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 7 7 7 13 13 13 32 32 32 41 42 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 1 43 43 44 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 13 32 41 48 41 42 48 41 42 48 42 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 43 44 49 44 49 49 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 80.4242 89.9633 87.5999 93.4726 86.9736 101.2559 90.0606 95.5487 88.3146 87.6427 93.3305 85.6902 121.4526 123.9547 114.5655 118.2236 121.4645 120.3119 119.9486 118.6846 121.3668 117.9379 121.9563 120.1054 122.1245 121.198 116.677 112.866 126.2553 120.3017 122.4593 116.0447 121.4454 119.0178 120.7971 120.18 114.4375 126.5503 118.9562 119.3959 118.9991 121.5975 123.0848 117.5312 119.3839 118.0657 122.2665 119.6676 111.0131 112.2614 110.9639 107.6144 107.1645 107.597 110.8622 112.1325 111.0536 107.6666 107.216 107.6969 117.9356 117.9638 124.0766 119.9819 125.1046 114.913 124.8824 119.9913 115.1173 124.9545 112.5127 109.2395 108.8737 109.6175 109.2176 107.2365 109.0005 112.4351 109.2935 109.0896 107.239 109.6439 125.2282 100.1705 106.3482 119.6641 106.8034 107.4777 114.7628 113.6608 110.2712 113.909 109.219 103.948 105.3218 121.0681 120.3698 118.5449 113.9049 109.9748 110.9792 114.2386 107.1351 106.7927 107.3924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A106 A107 A108 A109 A110 A111 7 13 41 7 13 41 1 1 1 1 1 1 42 32 48 42 32 48 13 7 7 13 7 7 -1 -1 -1 -2 -2 -2 181.6801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3874 181.0726 179.1291 182.8889 183.1913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 13 13 32 32 41 41 48 48 7 7 41 41 42 42 48 48 7 41 42 48 7 13 32 42 13 13 13 32 32 32 41 41 41 48 48 48 7 13 32 42 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 44 44 44 42 42 45 45 53 53 44 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 46 46 46 46 46 46 48 48 2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 43 44 49 43 44 49 43 44 49 43 44 49 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 47 48 47 48 47 48 1 1 11.7129 -177.0483 -171.1759 0.0629 -75.6208 95.618 101.1879 -87.5733 -10.0617 172.7093 78.0123 -99.2167 170.8092 -6.4198 -103.5733 79.1977 92.0307 4.4457 -88.7379 -174.4922 -93.8677 -174.3986 -4.138 84.4899 -174.9088 74.0707 -57.9515 8.1264 -102.8941 125.0838 -87.3355 161.644 29.6218 95.8886 -15.1319 -147.1541 -172.9777 -92.5676 97.2022 8.716 0.7264 -179.2884 -177.273 2.7121 170.68 -1.1412 -11.1445 177.0343 3.6751 -178.8802 -174.4484 2.9962 0.2483 -179.7377 -179.737 0.2769 -0.7831 179.4348 179.2026 -0.5795 -56.2548 -176.7532 62.8051 123.7593 3.2609 -117.1808 0.3935 -179.865 -179.8203 -0.0788 -170.0769 0.5678 10.1706 -179.1847 176.2995 -2.879 -1.0094 179.8121 7.1623 -175.3817 -175.365 2.0911 -0.6156 -179.6365 178.5681 -0.4528 175.5348 -4.5219 -1.5819 178.3614 1.1096 -179.0402 -179.8957 -0.0456 60.6868 -178.9415 -58.3977 -118.3117 2.06 122.6038 -0.0171 -179.8713 -179.9594 0.1864 0.0568 -179.6875 -178.1217 2.1339 -179.9473 -1.0932 -1.7692 177.0849 4.6788 126.6565 -116.5361 -175.5518 -53.5741 63.2333 1.6688 -178.0871 -2.2959 178.8002 -116.1768 4.9135 126.911 62.7851 -176.1247 -54.1272 142.166 19.1449 -99.0106 35.8577 -87.1635 154.681 -83.1415 153.8374 35.6819 179.2369 -62.3964 59.1862 -67.6603 50.7064 172.289 50.9607 169.3274 -69.09 167.0009 -14.5277 41.4218 -140.1067 -69.6899 108.7816 1.4833 179.9929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00043 0.00058 0.00097 0.00142 0.00169 0.00263 0.00393 0.00551 0.00672 0.00868 0.01064 0.01282 0.01434 0.01545 0.01688 0.01718 0.01789 0.01862 0.01907 0.02025 0.02070 0.02236 0.02285 0.02335 0.02436 0.02519 0.02564 0.02695 0.02814 0.02898 0.03019 0.03062 0.03263 0.03288 0.03531 0.03752 0.04003 0.04181 0.04378 0.04681 0.04736 0.05132 0.05169 0.05353 0.05457 0.05469 0.05524 0.06663 0.06875 0.07044 0.07481 0.08762 0.09632 0.10727 0.10869 0.11272 0.11352 0.11634 0.11814 0.12016 0.12106 0.12145 0.12210 0.12449 0.12520 0.12636 0.12694 0.12927 0.13066 0.13454 0.13645 0.13652 0.13793 0.13820 0.14228 0.14356 0.14525 0.14750 0.14819 0.15671 0.16304 0.17715 0.18800 0.19213 0.19458 0.19635 0.20027 0.20164 0.20540 0.21195 0.21739 0.21864 0.22029 0.24021 0.24195 0.24449 0.24984 0.25974 0.26316 0.26849 0.27001 0.27246 0.28382 0.28947 0.29418 0.31510 0.31903 0.32454 0.33166 0.33385 0.33640 0.33817 0.34263 0.34450 0.34515 0.34526 0.34743 0.34770 0.34857 0.35095 0.35514 0.35557 0.37049 0.37184 0.37299 0.37337 0.37371 0.37713 0.38234 0.38265 0.39002 0.39399 0.39402 0.39857 0.40936 0.41436 0.42916 0.43951 0.45579 0.46317 0.47431 0.50279 0.50880 0.52089 0.52888 0.56690 0.56693 0.56845 0.57465 0.59121 0.67668 0.74883 Angle between quadratic step and forces= 82.06 degrees. 1 2 0.00060021 0.00000036 0.00000034 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.93095 3.77861 3.57559 3.54863 3.72462 3.70574 2.62910 2.53217 2.80259 2.63347 2.05933 2.62327 2.85776 2.63120 2.05898 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1.67338 -0.26425 -2.56857 -3.01898 -1.61557 1.69652 0.15216 0.01269 -3.12917 -3.09399 0.04733 2.97914 -0.01993 -0.19429 3.08982 0.06408 -3.12207 -3.04476 0.05227 0.00433 -3.13699 -3.13700 0.00487 -0.01367 3.13171 3.12765 -0.01016 -0.98159 -3.08468 1.09641 2.16028 0.05719 -2.04491 0.00686 -3.13926 -3.13844 -0.00138 -2.96866 0.00992 0.17727 -3.12733 3.07705 -0.05019 -0.01761 3.13833 0.12481 -3.06111 -3.06085 0.03641 -0.01068 -3.13503 3.11665 -0.00770 3.06384 -0.07869 -0.02751 3.11315 0.01931 -3.12491 -3.13998 -0.00102 1.06022 -3.12211 -1.01820 -2.06374 0.03712 2.14103 -0.00033 -3.13935 -3.14097 0.00319 0.00076 -3.13630 -3.10910 0.03702 -3.14073 -0.01897 -0.03087 3.09089 0.08314 2.21219 -2.03230 -3.06254 -0.93350 1.10520 0.02932 -3.10794 -0.03987 3.12069 -2.02915 0.08440 2.21355 1.09447 -3.07516 -0.94601 2.48149 0.33436 -1.72777 0.62606 -1.52107 2.69998 -1.45082 2.68524 0.62310 3.12796 -1.08936 1.03266 -1.18124 0.88463 3.00664 0.88904 2.95491 -1.20627 2.91448 -0.25378 0.72274 -2.44552 -1.21654 1.89838 0.02599 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.004722 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.399982e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0510691736 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.1215697 0.1090062 0.0686623 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 607 607 607 607 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3127.32189958295 -3127.32189958 1 3.109545163262e+03 -1.620185753045e+04 5.540552036033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526427728 LenY= 7526047656 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 16341 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.90D-14 1.00D-09 XBig12= 1.64D+02 6.82D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.90D-14 1.00D-09 XBig12= 2.14D+01 1.15D+00. 159 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 6.83D-01 9.99D-02. 159 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 1.07D-02 1.45D-02. 159 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 1.47D-04 1.22D-03. 159 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 1.16D-06 7.89D-05. 157 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 7.39D-09 6.26D-06. 78 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 4.23D-11 5.03D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 2.19D-13 3.86D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 1.20D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1195 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.456 0.326 454.404 24.402 -16.404 285.130 315.971 0.193 342.131 17.885 -3.494 236.541 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT32338.300S 2025-09-11T13:17:35.000 -24.86593 -24.86469 -24.86211 -24.86182 -24.86081 -24.86043 -19.31413 -19.27032 -19.26827 -14.51796 -14.50002 -10.56540 -10.56364 -10.41910 -10.38951 -10.38882 -10.38815 -10.38454 -10.37460 -10.36808 -10.36423 -10.36105 -10.34817 -10.34614 -10.34359 -10.34081 -10.31200 -10.29537 -10.29531 -10.29491 -10.28417 -10.28111 -3.86716 -2.54583 -2.54431 -2.52753 -1.42587 -1.42442 -1.33072 -1.32930 -1.32688 -1.32542 -1.18909 -1.14734 -1.13120 -1.10774 -1.08133 -0.96119 -0.95324 -0.93039 -0.89264 -0.87798 -0.87431 -0.83881 -0.83751 -0.82747 -0.81273 -0.79449 -0.79212 -0.76901 -0.75153 -0.74792 -0.71514 -0.71001 -0.70566 -0.70379 -0.70241 -0.70071 -0.67497 -0.66266 -0.65592 -0.64409 -0.63381 -0.61599 -0.60882 -0.60352 -0.59864 -0.59797 -0.59556 -0.58003 -0.57787 -0.57708 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0.51868 0.52157 0.52589 0.53030 0.53162 0.53976 0.54611 0.55335 0.55493 0.55882 0.56911 0.57663 0.58307 0.58855 0.59099 0.59880 0.60907 0.61810 0.62646 0.62855 0.63329 0.63856 0.64796 0.65449 0.66452 0.67761 0.68086 0.68853 0.69298 0.69540 0.69921 0.70124 0.70303 0.70679 0.71226 0.71377 0.72200 0.72352 0.72637 0.73076 0.73253 0.73974 0.74037 0.74393 0.74878 0.75060 0.75301 0.75595 0.75794 0.76063 0.76850 0.77367 0.77854 0.78115 0.78696 0.79229 0.79812 0.80220 0.80897 0.81064 0.81373 0.81511 0.82172 0.82499 0.82955 0.83438 0.84582 0.84885 0.85577 0.86222 0.87253 0.87486 0.88439 0.89577 0.90517 0.91132 0.92823 0.93609 0.95645 0.96648 0.97293 1.00383 1.00859 1.02306 1.03394 1.05150 1.07534 1.08508 1.10540 1.11284 1.13055 1.13546 1.15393 1.15843 1.15955 1.16291 1.17127 1.17173 1.17771 1.18756 1.19530 1.19994 1.20454 1.21794 1.22160 1.22640 1.23568 1.23879 1.25688 1.26815 1.27817 1.28286 1.29020 1.29564 1.29987 1.30527 1.31371 1.31745 1.33165 1.33621 1.35697 1.35937 1.38699 1.39408 1.39726 1.39814 1.39931 1.40620 1.41043 1.41512 1.42387 1.42727 1.43331 1.43873 1.44297 1.45177 1.46879 1.47033 1.48349 1.49579 1.50150 1.51981 1.52710 1.53386 1.53779 1.54729 1.54757 1.55718 1.56229 1.56417 1.57200 1.58434 1.61025 1.61418 1.61798 1.62774 1.63261 1.65733 1.66300 1.66967 1.67794 1.68766 1.69163 1.70228 1.70925 1.71484 1.72519 1.73091 1.74822 1.75127 1.76369 1.77151 1.77762 1.78379 1.79006 1.79479 1.79758 1.80591 1.80920 1.83200 1.83506 1.84017 1.84257 1.84962 1.85078 1.85470 1.85750 1.86201 1.86469 1.86944 1.87526 1.88145 1.88527 1.89047 1.89197 1.90088 1.91246 1.91680 1.93186 1.94186 1.94974 1.95207 1.95480 1.95880 1.96337 1.96913 1.97560 1.97831 1.98286 1.99538 1.99862 2.00311 2.01578 2.02374 2.02424 2.03683 2.04093 2.04940 2.05393 2.06310 2.07078 2.07859 2.08633 2.09577 2.10369 2.10598 2.10907 2.11783 2.12823 2.13683 2.14151 2.15211 2.15606 2.17082 2.17467 2.18114 2.18306 2.18657 2.19353 2.20466 2.21436 2.23717 2.24430 2.26445 2.28017 2.28102 2.29797 2.32855 2.33499 2.34089 2.34555 2.35083 2.35568 2.36448 2.36822 2.37778 2.40732 2.41738 2.42713 2.43249 2.43901 2.45764 2.46058 2.46661 2.47067 2.48957 2.50075 2.51061 2.51920 2.53792 2.55512 2.56212 2.57179 2.58057 2.61178 2.61687 2.62837 2.64022 2.64414 2.65890 2.66371 2.67733 2.68498 2.70356 2.71044 2.73758 2.75444 2.77238 2.78976 2.79148 2.80027 2.81242 2.82518 2.83505 2.83920 2.84269 2.84835 2.86818 2.88524 2.89271 2.90505 2.91820 2.92772 2.93977 2.95758 2.97285 2.98878 2.99462 2.99841 3.01222 3.02166 3.03793 3.04144 3.07369 3.07515 3.08328 3.08946 3.09566 3.10868 3.10936 3.10994 3.11590 3.11727 3.12044 3.12260 3.12401 3.13240 3.13401 3.13899 3.14548 3.14604 3.15112 3.15595 3.16820 3.17742 3.18595 3.19501 3.20345 3.21188 3.21541 3.25086 3.25146 3.26995 3.32085 3.34435 3.44592 3.49365 3.50209 3.50787 3.52396 3.53082 3.61048 3.61629 3.61780 3.64975 3.67492 3.68001 3.71633 3.72581 3.76060 3.76566 3.77732 3.92093 3.92158 3.96002 3.97153 4.92865 4.94346 4.94753 4.95001 5.00813 5.04783 5.05220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.490178 0.132137 -0.029445 -0.120527 -0.015389 0.103256 -0.210469 0.087976 0.082244 0.094015 0.172104 -0.033860 -0.207980 -0.111661 0.090218 0.120905 -0.018860 0.089174 0.084069 0.626916 -0.184098 -0.170618 -0.183516 0.628929 -0.182468 -0.169515 -0.182120 -0.239240 0.038520 0.148684 0.143533 -0.372890 -0.007327 0.061727 0.077052 0.080053 -0.003268 0.081510 0.061731 0.075393 -0.351121 -0.164673 0.038129 -0.086748 0.097980 0.276349 0.109251 -0.264346 -0.012318 0.039615 0.045235 0.033164 0.112407 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 16 17 20 21 22 23 24 25 26 27 28 30 31 32 33 37 41 42 44 46 48 49 Co C C C C C N C C N C C C C F F F C F F F C C C O C C O C C C O C 0.490178 0.132137 0.058531 -0.120527 0.066855 0.197272 -0.210469 0.172104 0.056358 -0.207980 -0.111661 0.210079 0.065209 0.626916 -0.184098 -0.170618 -0.183516 0.628929 -0.182468 -0.169515 -0.182120 -0.200721 0.148684 0.143533 -0.372890 0.211504 0.215367 -0.351121 -0.126543 0.123640 0.385601 -0.264346 0.105696 1.00000 -2.83659487e+00 2.49899551e-01 -7.51713197e-01 4.03456345e+02 3.25706614e-01 4.54403885e+02 2.44022525e+01 -1.64041747e+01 2.85129607e+02 -0.0040 0.0034 0.0053 7.1955 8.8410 11.5887 16.6339 17.6821 25.5447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7538 17.3336 25.4400 26.2645 44.9987 51.9414 60.6538 63.4685 68.3681 80.5637 85.6381 106.1436 114.6333 128.1539 142.8755 149.9590 155.5693 165.9274 168.2826 182.3188 198.3355 222.8486 248.0561 250.4640 254.5171 266.7418 269.3366 278.2925 288.5837 308.0079 319.9467 342.9313 351.3870 362.9837 378.4360 389.8786 394.0526 403.5610 405.8868 440.8690 445.2369 446.9476 458.2276 474.0512 500.0035 521.0999 525.6153 534.9466 558.3167 585.6853 599.0551 608.2015 653.7876 659.8651 687.5058 691.8834 695.5987 697.6213 705.3880 708.3119 715.1159 773.8374 781.5409 784.0094 798.2724 808.8599 826.0399 883.8398 892.2320 903.4329 905.7308 931.0864 950.3292 959.8755 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Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC)geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 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chk=2_S.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0510691736 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1215697 0.1090062 0.0686623 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1492 1492 1492 1492 1492 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3128.59501088550 -3128.70305494628 -0.108044060773 -3129.47604168918 -0.772986742905 -3129.47827890833 -0.002237219152 -3129.47845028785 -0.000171379516 -3129.47925259600 -0.000802308154 -3129.47934934344 -0.000096747440 -3129.47935711371 -0.000007770268 -3129.47935767975 -0.000000566035 -3129.47935781146 -0.000000131714 -3129.47935784574 -0.000000034279 -3129.47935786438 -0.000000018645 -3129.47935787433 -0.000000009945 -3129.47935787807 -0.000000003736 -3129.47935787899 -0.000000000928 -3129.47935787900 -0.000000000010 -3129.47935787909 -0.000000000091 -3129.47935788 17 3.119436499428e+03 -1.621619859839e+04 5.542844309507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT35511.300S 2025-09-11T13:55:29.000 -24.85826 -24.85716 -24.85585 -24.85568 -24.85461 -24.85449 -19.30364 -19.26163 -19.25945 -14.50572 -14.48792 -10.55524 -10.55362 -10.40456 -10.37711 -10.37667 -10.37646 -10.37166 -10.35918 -10.35369 -10.35319 -10.35073 -10.33400 -10.33215 -10.32947 -10.32695 -10.29859 -10.28315 -10.28109 -10.28103 -10.26933 -10.26826 -3.86392 -2.54122 -2.53982 -2.52440 -1.44206 -1.44076 -1.35055 -1.34929 -1.34768 -1.34637 -1.19847 -1.15867 -1.14335 -1.11230 -1.08585 -0.96601 -0.95851 -0.93425 -0.89835 -0.88629 -0.87863 -0.84604 -0.84488 -0.83590 -0.81910 -0.80038 -0.79365 -0.77329 -0.75429 -0.74901 -0.72001 -0.70894 -0.70681 -0.70608 -0.70482 -0.70225 -0.68132 -0.66260 -0.65960 -0.64599 -0.63163 -0.61612 -0.60861 -0.60299 -0.59772 -0.59683 -0.59521 -0.58130 -0.58001 -0.57877 -0.57609 -0.57535 -0.57376 -0.56599 -0.55839 -0.55633 -0.54726 -0.54461 -0.54229 -0.53797 -0.53361 -0.53162 -0.52551 -0.51893 -0.51835 -0.51736 -0.51728 -0.50749 -0.50377 -0.49732 -0.49208 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0.94502 0.94629 0.95165 0.95655 0.96167 0.96655 0.97179 0.97414 0.97848 0.98354 0.98603 0.98904 0.99548 0.99813 0.99984 1.00567 1.01033 1.01137 1.01528 1.02414 1.02603 1.02947 1.03018 1.03593 1.04008 1.04649 1.05008 1.05291 1.05691 1.05988 1.06797 1.06973 1.07255 1.07512 1.07881 1.08008 1.08374 1.08681 1.09211 1.10058 1.10625 1.10927 1.11089 1.11944 1.12356 1.13000 1.13668 1.13825 1.14075 1.14742 1.15050 1.15467 1.16109 1.16589 1.17380 1.17616 1.17995 1.18493 1.19804 1.20302 1.20966 1.21349 1.21516 1.22004 1.22509 1.23243 1.23617 1.23866 1.24597 1.24940 1.25563 1.26144 1.26531 1.27055 1.27675 1.27842 1.28462 1.28738 1.29080 1.30155 1.30613 1.31053 1.31614 1.32090 1.32583 1.33059 1.33901 1.34363 1.34620 1.34979 1.35201 1.35664 1.36510 1.37287 1.37870 1.38041 1.38232 1.38730 1.39162 1.39701 1.40527 1.40902 1.41678 1.42140 1.42672 1.42958 1.43529 1.43882 1.43889 1.45071 1.45378 1.45712 1.46548 1.46584 1.47110 1.47834 1.48010 1.48428 1.48919 1.49189 1.49333 1.49570 1.50332 1.50744 1.50955 1.51567 1.51902 1.52440 1.52674 1.52879 1.53494 1.53838 1.54096 1.54813 1.55263 1.55850 1.56055 1.56871 1.57206 1.57590 1.58471 1.58768 1.59175 1.59856 1.60343 1.60545 1.61576 1.61828 1.62194 1.63110 1.63425 1.64093 1.64253 1.64890 1.66159 1.66351 1.66891 1.67386 1.68504 1.68742 1.69527 1.69645 1.69994 1.70612 1.70737 1.71479 1.73000 1.73024 1.73598 1.73732 1.74741 1.75186 1.75614 1.76500 1.76769 1.77400 1.78472 1.79420 1.80044 1.80289 1.81350 1.81777 1.82237 1.82985 1.83613 1.83849 1.84360 1.85265 1.85685 1.86215 1.86948 1.87992 1.88641 1.89023 1.89931 1.90789 1.91463 1.91910 1.93603 1.93973 1.94558 1.95078 1.95526 1.95877 1.96562 1.96842 1.97804 1.98118 1.99215 1.99942 2.00366 2.01198 2.01883 2.02010 2.02677 2.03338 2.04762 2.05421 2.06046 2.06661 2.07508 2.07847 2.08472 2.09413 2.10374 2.10623 2.11996 2.12226 2.12723 2.12871 2.13384 2.14433 2.15562 2.16248 2.16532 2.17669 2.18986 2.19409 2.19701 2.19851 2.20131 2.20689 2.21330 2.22305 2.23807 2.24802 2.24969 2.26091 2.27052 2.28015 2.28105 2.28965 2.29295 2.29941 2.30428 2.31671 2.32233 2.33356 2.33770 2.35648 2.37013 2.37274 2.37531 2.38967 2.40162 2.40911 2.41281 2.42071 2.42504 2.43326 2.43514 2.44009 2.44254 2.45432 2.45959 2.46171 2.46599 2.47990 2.49141 2.50389 2.51328 2.51754 2.52760 2.52978 2.54441 2.54579 2.55594 2.55764 2.56454 2.57181 2.57252 2.58518 2.58859 2.59155 2.59678 2.60615 2.61208 2.61747 2.62860 2.63408 2.64326 2.64352 2.65056 2.65926 2.66968 2.67543 2.68484 2.69223 2.69854 2.71034 2.71497 2.72407 2.72649 2.73277 2.73774 2.74406 2.74609 2.75008 2.76957 2.77082 2.77581 2.77690 2.78671 2.79097 2.80055 2.80737 2.81284 2.82139 2.82714 2.82816 2.83552 2.84281 2.84683 2.85065 2.85681 2.86160 2.86413 2.87381 2.87692 2.88150 2.88426 2.88883 2.90005 2.90272 2.90511 2.90816 2.91174 2.91627 2.91835 2.92290 2.92721 2.92964 2.93375 2.93899 2.94447 2.94576 2.95189 2.95592 2.95940 2.96222 2.96908 2.97193 2.98159 2.98997 2.99153 2.99683 3.00281 3.00473 3.00946 3.01610 3.01722 3.02723 3.02725 3.02924 3.03586 3.04317 3.04617 3.04768 3.05374 3.05573 3.06202 3.06654 3.07114 3.07715 3.08139 3.08777 3.09034 3.09729 3.09804 3.10283 3.10567 3.10761 3.11246 3.11459 3.12384 3.12565 3.12683 3.13543 3.14006 3.14505 3.14773 3.15558 3.15643 3.15969 3.16811 3.17021 3.17464 3.18037 3.18286 3.18607 3.18950 3.19626 3.20419 3.20482 3.21050 3.21310 3.21849 3.22023 3.22411 3.22552 3.23243 3.23765 3.24042 3.25133 3.25246 3.25693 3.26046 3.26647 3.27112 3.27234 3.27482 3.28106 3.28479 3.28757 3.29875 3.30173 3.30625 3.30916 3.31284 3.31724 3.32244 3.32889 3.33029 3.33171 3.33433 3.33910 3.34262 3.34616 3.34817 3.35369 3.35635 3.36507 3.36757 3.37252 3.37901 3.38401 3.38774 3.39447 3.39678 3.40253 3.40694 3.41029 3.41781 3.41955 3.42351 3.42781 3.43492 3.44452 3.44849 3.45283 3.45976 3.46631 3.47202 3.47687 3.48333 3.48696 3.49019 3.49553 3.50245 3.50770 3.50957 3.51642 3.51890 3.52142 3.52981 3.53340 3.53391 3.54650 3.55173 3.55453 3.56491 3.57020 3.57390 3.57464 3.57839 3.57996 3.58422 3.58920 3.59275 3.59613 3.60001 3.60577 3.60748 3.61091 3.61858 3.61939 3.62908 3.63205 3.63306 3.63972 3.64346 3.64861 3.65685 3.65799 3.66589 3.67129 3.67563 3.67599 3.68284 3.69227 3.69627 3.70347 3.71138 3.71400 3.71883 3.73036 3.73238 3.73727 3.74118 3.74990 3.75493 3.75979 3.76276 3.76669 3.76991 3.77739 3.78624 3.78830 3.79220 3.79738 3.80902 3.81527 3.82188 3.82537 3.82906 3.83498 3.83801 3.84732 3.85918 3.87301 3.87798 3.87927 3.88579 3.89720 3.90420 3.90901 3.91800 3.92212 3.92906 3.93279 3.93660 3.94107 3.94474 3.94660 3.95686 3.95955 3.96120 3.96529 3.97388 3.97690 3.98011 3.98960 3.99312 3.99951 4.00375 4.00755 4.01000 4.01178 4.01525 4.02179 4.02298 4.02884 4.03315 4.03463 4.03580 4.04171 4.05064 4.05889 4.06186 4.06866 4.07307 4.07512 4.08380 4.08566 4.09162 4.09599 4.09713 4.10147 4.10449 4.11130 4.11459 4.12141 4.12561 4.13357 4.13733 4.13869 4.14448 4.14728 4.14808 4.16162 4.16593 4.16971 4.17599 4.17904 4.18213 4.18633 4.19398 4.19556 4.19847 4.20655 4.21420 4.21510 4.21996 4.22169 4.23194 4.24004 4.24210 4.24791 4.25899 4.26362 4.27556 4.28013 4.28118 4.29207 4.29622 4.30058 4.30578 4.31380 4.32225 4.32324 4.33020 4.33399 4.33684 4.34546 4.35661 4.36352 4.37225 4.37906 4.38962 4.39177 4.40287 4.41087 4.42373 4.42886 4.43650 4.44365 4.44801 4.45794 4.46178 4.46708 4.47385 4.47953 4.48457 4.49013 4.49763 4.49944 4.50346 4.50951 4.51517 4.52497 4.53132 4.53428 4.54496 4.54984 4.55342 4.56028 4.57175 4.58391 4.58806 4.60086 4.61127 4.62171 4.62494 4.63364 4.63925 4.64960 4.66210 4.67248 4.67922 4.68103 4.69095 4.70147 4.71005 4.71988 4.73177 4.74175 4.76621 4.77565 4.78102 4.78721 4.79410 4.80508 4.80557 4.82198 4.83211 4.84191 4.84321 4.84552 4.85448 4.86150 4.86765 4.87607 4.89333 4.90685 4.91373 4.92245 4.92729 4.93666 4.94361 4.94531 4.96290 4.96821 4.98316 4.99524 4.99865 5.00176 5.01386 5.01675 5.02600 5.03860 5.04540 5.05235 5.08037 5.08441 5.08864 5.10130 5.10575 5.11727 5.12526 5.13357 5.14161 5.14705 5.16386 5.16760 5.18200 5.18229 5.18931 5.19436 5.20211 5.22208 5.22958 5.23319 5.24277 5.24629 5.25519 5.26205 5.27414 5.27720 5.28479 5.29444 5.30287 5.30937 5.31444 5.32060 5.32859 5.33214 5.33714 5.34709 5.35561 5.36116 5.37903 5.38264 5.38651 5.39199 5.39964 5.40040 5.40251 5.41127 5.41330 5.42210 5.44199 5.44700 5.45272 5.45661 5.46618 5.46773 5.47243 5.47742 5.48629 5.50656 5.52816 5.53129 5.54634 5.56485 5.56970 5.57581 5.58377 5.58871 5.60151 5.61018 5.62136 5.62800 5.63816 5.65367 5.66426 5.66610 5.67183 5.68298 5.69425 5.70704 5.71121 5.73094 5.74186 5.74284 5.75234 5.76755 5.77363 5.78410 5.81173 5.82644 5.86609 5.87034 5.88352 5.89334 5.89910 5.91707 5.93286 5.97297 5.97751 6.07902 6.09786 6.11381 6.11703 6.15486 6.16390 6.18110 6.23665 6.26586 6.33135 6.43988 6.46742 6.54136 6.57457 6.61438 6.62330 6.68083 6.74831 6.75285 6.81272 6.82233 6.86820 6.86943 6.89169 6.90952 6.90983 6.91065 6.91235 6.91352 6.92099 6.92206 6.92625 6.92731 6.92853 6.93187 6.93746 6.94150 6.94471 6.94900 6.95084 6.95428 6.96933 6.97807 7.02274 7.04535 7.04937 7.05447 7.05471 7.05544 7.08496 7.09479 7.13061 7.13174 7.16282 7.16915 7.21446 7.21613 7.21791 7.24416 7.33790 7.35999 7.42511 7.43798 7.43908 7.45227 7.45552 7.47711 7.51406 7.52240 7.58711 7.58831 7.67274 7.67336 7.70868 7.71222 8.35286 8.35443 8.38434 8.38607 8.39488 8.39591 8.53356 8.53526 8.56082 8.57036 8.65109 8.65870 8.76384 8.76467 8.84301 8.84412 8.87120 8.87503 8.97285 8.97623 9.02738 9.02985 9.06254 9.06415 9.07981 9.08154 9.17116 9.17465 9.23543 9.23971 10.07099 10.07267 10.07771 10.08165 10.09378 10.10384 10.14806 10.16019 10.18365 10.62952 10.71096 10.72063 10.76224 10.96333 10.99590 11.02042 22.88121 23.00014 23.00653 23.04981 23.12543 23.21112 23.24557 23.24962 23.32177 23.34468 23.37397 23.42532 23.43354 23.49351 23.54813 23.59596 23.69701 23.71893 23.74739 23.75447 23.81923 33.00557 33.12860 44.32774 44.45696 44.61653 57.22752 57.23667 57.34251 57.36176 57.48205 57.52625 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.620349 0.143812 -0.142583 -0.024328 -0.095647 0.032712 -0.136336 0.145072 0.152049 0.164215 0.159715 -0.126600 -0.034613 -0.017540 0.143931 0.052359 -0.128292 0.169104 0.153105 0.564896 -0.182309 -0.179300 -0.181538 0.565392 -0.180362 -0.178387 -0.180748 -0.230296 0.126196 0.237294 0.255717 -0.428320 -0.250051 0.098714 0.106159 0.106602 -0.246661 0.106787 0.098945 0.106077 -0.413128 -0.217430 0.101947 -0.105353 0.119228 0.231143 0.136907 -0.297783 -0.308760 0.102983 0.091662 0.081860 0.111433 1.00000 -7.4861 0.5167 -1.8660 7.7324 -163.4980 -158.6283 -172.9166 0.5202 6.9137 -12.1120 1.5163 6.3860 -7.9023 0.5202 6.9137 -12.1120 -102.4989 137.4046 -146.3752 -92.5970 49.3601 -77.6508 -56.5253 63.5270 -65.2242 40.3787 -8132.2359 -7219.9866 -1797.2504 -82.7470 237.3488 -105.2705 372.4438 124.7595 303.2626 -2711.4909 -1600.7455 -1617.9833 24.1650 -4.2288 -71.7025 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 HF=-3129.4793579 RMSD=4.007e-09 Dipole=-2.9866262,0.7744868,-1.1920301 Quadrupole=1.1273293,4.7478652,-5.8751946,0.3867648,5.1401935,-9.0049933 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.718188 -0.292869 -0.127231 0 1.083948 -0.928028 0.055588 0 2.270111 -1.625956 0.259351 0 2.231818 -3.018238 0.213238 0 1.032138 -3.670634 -0.036109 0 -0.108239 -2.892507 -0.217102 0 -0.073527 -1.565952 -0.165352 0 3.209456 -1.107604 0.450399 0 0.966453 -4.756964 -0.088279 0 -1.079391 -3.349945 -0.41388 0 0.989148 0.551566 0.019512 0 2.106564 1.373455 0.114696 0 -0.24894 1.062869 -0.16609 0 1.944001 2.750261 -0.005126 0 3.099206 0.950189 0.267353 0 -0.388887 2.380622 -0.301012 0 0.678764 3.26876 -0.228652 0 -1.390144 2.763924 -0.476212 0 0.500276 4.337098 -0.34502 0 3.514019 -3.787528 0.439265 0 4.459869 -3.406696 -0.424362 0 3.345671 -5.100777 0.299154 0 3.991555 -3.570314 1.668182 0 3.160819 3.643245 0.090177 0 4.038627 3.35577 -0.874855 0 2.846901 4.932085 -0.020124 0 3.788009 3.476602 1.257516 0 -3.069935 -2.048573 2.157593 0 -3.54594 -2.633699 2.943565 0 -2.178766 -1.032274 2.541522 0 -3.356692 -2.380563 0.824935 0 -2.875683 -1.788273 -0.191184 0 -1.907803 -0.782356 3.996909 0 -2.403593 -1.512482 4.647707 0 -0.821997 -0.807771 4.173139 0 -2.256792 0.229636 4.255603 0 -4.275192 -3.527878 0.51831 0 -3.709613 -4.306869 -0.016965 0 -4.717429 -3.963154 1.422522 0 -5.074145 -3.183909 -0.15547 0 -1.556395 -0.268363 1.743478 0 -3.311781 0.866952 -0.119542 0 -4.100878 0.111619 -0.002338 0 -3.443567 1.42916 -1.54092 0 -4.488282 1.511072 -1.890133 0 -2.677216 0.600637 -2.4915 0 -2.814025 0.710191 -3.582304 0 -1.8494 -0.209759 -2.082063 0 -3.491275 1.888853 0.987143 0 -4.42537 2.457303 0.828149 0 -3.573965 1.397568 1.966732 0 -2.678289 2.626533 1.056849 0 -3.042056 2.454956 -1.656962 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 chk=2_S.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1215697 0.1090062 0.0686623 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1492 1492 1492 1492 1492 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3129.67015119472 -3129.69491797075 -0.024766776030 -3129.52979449466 0.165123476089 -3129.71921015296 -0.189415658296 -3129.72155992102 -0.002349768059 -3129.72197080315 -0.000410882137 -3129.72205875378 -0.000087950631 -3129.72208091729 -0.000022163510 -3129.72208260884 -0.000001691550 -3129.72208289960 -0.000000290755 -3129.72208297350 -0.000000073900 -3129.72208298375 -0.000000010249 -3129.72208298672 -0.000000002976 -3129.72208298661 0.000000000110 -3129.72208298682 -0.000000000207 -3129.72208299 15 3.121224448791e+03 -1.621851421479e+04 5.543078182261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT12819.600S 2025-09-11T14:09:28.000 -24.54146 -24.54049 -24.53920 -24.53907 -24.53809 -24.53801 -19.01959 -18.97963 -18.97718 -14.23775 -14.22006 -10.30899 -10.30756 -10.16085 -10.13323 -10.13232 -10.13190 -10.12870 -10.11700 -10.11146 -10.10984 -10.10740 -10.09293 -10.09102 -10.08868 -10.08622 -10.06480 -10.04711 -10.04706 -10.04451 -10.03519 -10.03353 -3.71094 -2.37042 -2.36829 -2.35837 -1.30382 -1.30267 -1.22042 -1.21929 -1.21777 -1.21661 -1.06543 -1.02756 -1.01464 -0.96821 -0.94296 -0.82452 -0.81773 -0.79245 -0.76217 -0.75123 -0.74013 -0.71160 -0.70528 -0.69634 -0.68549 -0.66606 -0.65648 -0.63441 -0.61729 -0.60999 -0.58762 -0.56856 -0.56671 -0.56613 -0.56499 -0.56326 -0.55232 -0.53128 -0.52557 -0.51300 -0.49968 -0.48328 -0.47560 -0.47074 -0.46830 -0.46684 -0.46485 -0.44947 -0.44687 -0.43927 -0.43640 -0.43540 -0.43372 -0.43203 -0.42952 -0.42770 -0.41991 -0.41501 -0.40579 -0.40052 -0.39925 -0.39458 -0.39336 -0.39284 -0.39204 -0.38494 -0.37692 -0.37643 -0.37598 -0.37212 -0.37057 -0.36731 -0.36436 -0.36326 -0.35788 -0.35344 -0.34933 -0.34160 -0.33526 -0.32616 -0.32133 -0.30986 -0.30760 -0.30231 -0.29718 -0.29348 -0.28890 -0.28137 -0.25522 -0.25055 -0.23118 -0.22338 -0.21625 -0.21114 -0.19646 -0.11436 -0.09937 -0.08901 -0.08417 -0.08351 -0.07052 -0.06752 -0.03236 0.03822 0.04701 0.05099 0.06024 0.06288 0.06571 0.07336 0.07700 0.08349 0.09114 0.09380 0.09803 0.09965 0.10386 0.10920 0.11168 0.11392 0.11924 0.12545 0.12733 0.13064 0.13308 0.13395 0.13577 0.14208 0.14832 0.15117 0.15304 0.15699 0.15920 0.16057 0.16250 0.17229 0.17275 0.17682 0.18130 0.18235 0.18953 0.19677 0.20105 0.20552 0.21193 0.21322 0.21445 0.21966 0.22043 0.22482 0.22750 0.22840 0.23193 0.23484 0.23656 0.23709 0.24171 0.24468 0.24746 0.25075 0.25174 0.25396 0.25801 0.25958 0.26439 0.26706 0.26864 0.27502 0.27721 0.28212 0.28476 0.28780 0.29276 0.29645 0.29884 0.30376 0.30687 0.30874 0.31133 0.31504 0.32085 0.32935 0.33125 0.33583 0.33767 0.34355 0.34693 0.35010 0.35181 0.35484 0.35818 0.36557 0.36708 0.36839 0.37815 0.37823 0.38150 0.38332 0.38948 0.39080 0.39162 0.39513 0.39668 0.40003 0.40477 0.40693 0.40862 0.41385 0.41648 0.41730 0.42145 0.42694 0.43036 0.43344 0.43389 0.43776 0.44132 0.44232 0.44516 0.45179 0.45323 0.45433 0.46388 0.46501 0.46951 0.47334 0.47440 0.47971 0.48088 0.48539 0.48839 0.49514 0.49557 0.50051 0.50504 0.50763 0.51055 0.51342 0.52100 0.52183 0.52899 0.53294 0.53707 0.54077 0.54348 0.54922 0.55345 0.55682 0.55998 0.56200 0.56448 0.57259 0.57621 0.58077 0.58645 0.58956 0.59871 0.60289 0.60562 0.60849 0.60967 0.61504 0.61834 0.62144 0.62447 0.63279 0.63517 0.63878 0.64468 0.64672 0.65039 0.65316 0.65657 0.66457 0.66800 0.67173 0.67299 0.67582 0.68154 0.68556 0.68762 0.69583 0.70107 0.70378 0.70633 0.70910 0.71486 0.71938 0.72829 0.73024 0.73434 0.73897 0.74169 0.74992 0.75187 0.75390 0.76093 0.76385 0.76647 0.77321 0.77378 0.77992 0.78267 0.78676 0.79320 0.79699 0.79957 0.80460 0.80613 0.81311 0.81876 0.82310 0.82865 0.83409 0.83828 0.84003 0.84658 0.84927 0.84989 0.85383 0.85709 0.86117 0.87111 0.87306 0.87608 0.88088 0.88534 0.89032 0.89215 0.89940 0.90208 0.90384 0.90816 0.91498 0.91855 0.92209 0.92450 0.93315 0.93563 0.93748 0.93910 0.94311 0.94564 0.95440 0.95565 0.95778 0.96384 0.96796 0.97202 0.97428 0.97850 0.98065 0.98844 0.99021 0.99188 0.99659 1.00924 1.01362 1.01636 1.01861 1.02504 1.03089 1.03668 1.04412 1.04577 1.05009 1.05275 1.05465 1.05943 1.06714 1.07402 1.07955 1.08344 1.08923 1.09245 1.10485 1.10803 1.11790 1.12285 1.12361 1.13040 1.13109 1.14218 1.14483 1.14704 1.15568 1.15720 1.16392 1.17053 1.17401 1.18005 1.18566 1.18697 1.19267 1.19733 1.20133 1.21108 1.21490 1.21938 1.22656 1.22824 1.23714 1.24068 1.24689 1.25061 1.25285 1.26074 1.26274 1.26796 1.27627 1.28286 1.28571 1.28887 1.29352 1.29991 1.30403 1.30505 1.30874 1.31632 1.32623 1.32891 1.33619 1.34250 1.34670 1.34848 1.35202 1.36048 1.36553 1.36907 1.37527 1.37679 1.38443 1.38566 1.39038 1.39723 1.39960 1.40408 1.40493 1.41196 1.41412 1.41722 1.42056 1.42411 1.42731 1.42929 1.43455 1.43847 1.44134 1.44340 1.44562 1.45678 1.46425 1.46829 1.47428 1.47671 1.48235 1.48486 1.48930 1.50052 1.50676 1.51321 1.51433 1.52049 1.52902 1.53082 1.53753 1.55244 1.55294 1.55983 1.56206 1.56517 1.57977 1.58548 1.58730 1.59312 1.60721 1.61130 1.61218 1.61775 1.61986 1.62608 1.62914 1.63721 1.64918 1.65328 1.65531 1.66326 1.67179 1.67745 1.67970 1.68961 1.69219 1.70076 1.70841 1.72253 1.72704 1.73051 1.73343 1.74343 1.74946 1.76096 1.76202 1.76462 1.77127 1.77925 1.78188 1.78729 1.79282 1.81054 1.81722 1.82219 1.83039 1.83673 1.84226 1.84788 1.86346 1.86759 1.87226 1.87495 1.88074 1.88169 1.89349 1.89786 1.90722 1.91266 1.91835 1.93029 1.93671 1.94418 1.95057 1.95179 1.95502 1.96498 1.97901 1.98436 1.99138 2.00401 2.00718 2.01454 2.01646 2.02997 2.03618 2.03766 2.05514 2.05837 2.06019 2.06335 2.06639 2.08076 2.08869 2.09630 2.10486 2.11315 2.11501 2.11650 2.12256 2.13130 2.13544 2.14400 2.15036 2.15674 2.17341 2.18050 2.18414 2.19318 2.20170 2.21109 2.21516 2.21976 2.22500 2.22975 2.23863 2.24967 2.25548 2.26921 2.27174 2.28882 2.29998 2.30299 2.30729 2.31954 2.33091 2.33946 2.34483 2.34591 2.35010 2.35804 2.36580 2.37517 2.38010 2.38483 2.38878 2.39078 2.40003 2.41828 2.42706 2.43602 2.43851 2.44653 2.45735 2.46354 2.47420 2.47950 2.48290 2.48618 2.49135 2.49800 2.50577 2.51548 2.51936 2.52246 2.52711 2.53435 2.54175 2.54731 2.55049 2.55718 2.56602 2.57456 2.58253 2.58677 2.59059 2.60322 2.61641 2.62113 2.63802 2.64197 2.65655 2.66024 2.66760 2.67067 2.67771 2.68210 2.68982 2.69772 2.70701 2.71206 2.71672 2.72154 2.72780 2.73799 2.74680 2.74835 2.75585 2.76174 2.76392 2.76832 2.77012 2.77734 2.78242 2.78350 2.78658 2.79083 2.79519 2.80204 2.80619 2.81409 2.81534 2.82271 2.82598 2.83477 2.83662 2.84220 2.85048 2.85856 2.86207 2.86266 2.86519 2.86738 2.87137 2.87803 2.88065 2.88621 2.88686 2.89118 2.89445 2.90185 2.90846 2.91107 2.91269 2.91694 2.92140 2.93218 2.93630 2.94285 2.94923 2.95775 2.96459 2.96778 2.97133 2.97450 2.98299 2.98595 2.98725 2.99325 2.99477 3.00181 3.00634 3.00962 3.01284 3.02248 3.02599 3.02984 3.03518 3.03705 3.04382 3.04532 3.04862 3.05057 3.05525 3.06125 3.06552 3.06909 3.07360 3.07992 3.08348 3.09064 3.09340 3.09436 3.10415 3.10611 3.11160 3.12113 3.12222 3.12804 3.13079 3.13591 3.14210 3.14461 3.15624 3.15847 3.16244 3.16700 3.17122 3.17775 3.18177 3.18588 3.18913 3.19376 3.19735 3.19923 3.20254 3.20908 3.21757 3.22153 3.22494 3.22749 3.23184 3.23993 3.24208 3.24711 3.24960 3.25263 3.25664 3.26352 3.26593 3.26994 3.27576 3.27752 3.27927 3.28308 3.29092 3.29308 3.29754 3.29865 3.30571 3.31108 3.31988 3.32101 3.32602 3.33054 3.33840 3.34000 3.34734 3.34840 3.35919 3.36745 3.37076 3.37439 3.38204 3.38484 3.38945 3.40428 3.40669 3.41232 3.41702 3.42025 3.42534 3.42968 3.43538 3.44314 3.44937 3.45771 3.46125 3.46265 3.46616 3.47203 3.47667 3.48123 3.48583 3.49437 3.49962 3.50439 3.50896 3.51043 3.52065 3.53265 3.54083 3.54721 3.55064 3.55240 3.55765 3.55772 3.56636 3.56665 3.56939 3.57452 3.57899 3.58435 3.59153 3.59660 3.59990 3.60063 3.60908 3.61309 3.61472 3.62140 3.62738 3.63662 3.64034 3.64402 3.64881 3.65269 3.65459 3.66240 3.66813 3.67151 3.67462 3.68362 3.68630 3.68959 3.69311 3.70179 3.70476 3.71291 3.71749 3.71961 3.73504 3.73888 3.74156 3.74948 3.75850 3.76584 3.76793 3.77749 3.78390 3.79268 3.79446 3.80081 3.81038 3.81493 3.81779 3.82632 3.82881 3.83439 3.84938 3.85899 3.86272 3.87294 3.88733 3.88888 3.90006 3.91003 3.91197 3.91834 3.92199 3.93137 3.93268 3.93431 3.93618 3.94098 3.94779 3.95116 3.95466 3.95690 3.96474 3.97668 3.98009 3.98321 3.99088 3.99183 3.99556 3.99726 4.00107 4.00386 4.00674 4.01036 4.01654 4.01974 4.02098 4.02622 4.02894 4.03027 4.04315 4.05115 4.05924 4.06454 4.06682 4.06904 4.07595 4.07926 4.08532 4.08978 4.09353 4.09880 4.09991 4.10629 4.11310 4.12126 4.12327 4.12916 4.13078 4.13750 4.14579 4.14962 4.15379 4.15689 4.16133 4.17099 4.17404 4.18549 4.19200 4.20451 4.20525 4.21345 4.22409 4.22906 4.23637 4.24291 4.24587 4.24760 4.25024 4.25282 4.25970 4.26870 4.27594 4.27759 4.28226 4.28625 4.29259 4.30873 4.31072 4.31576 4.32119 4.32349 4.33173 4.34200 4.35011 4.35492 4.36750 4.38074 4.38417 4.38592 4.38712 4.39291 4.40710 4.41424 4.42645 4.43070 4.44719 4.45807 4.46636 4.47332 4.47665 4.48251 4.48993 4.49119 4.49536 4.50072 4.50828 4.51240 4.52262 4.52573 4.53109 4.53261 4.53925 4.54401 4.54986 4.56285 4.56826 4.57662 4.58049 4.58917 4.59565 4.60526 4.60957 4.62749 4.63175 4.64333 4.64942 4.65708 4.66425 4.66952 4.68219 4.69134 4.69433 4.70393 4.71258 4.72468 4.73378 4.74671 4.75039 4.76979 4.77989 4.78560 4.79927 4.80634 4.81755 4.81931 4.82695 4.83403 4.84026 4.84278 4.85416 4.85989 4.87787 4.88532 4.88949 4.89602 4.91282 4.91947 4.92570 4.93389 4.94314 4.95221 4.96024 4.96356 4.97046 4.97284 4.97870 4.99440 5.00784 5.01959 5.02578 5.03491 5.04646 5.06022 5.07011 5.07649 5.09161 5.10014 5.10422 5.11633 5.12264 5.13009 5.13168 5.14054 5.14921 5.15767 5.16552 5.17309 5.18393 5.18848 5.19983 5.21350 5.21985 5.24226 5.24915 5.25053 5.25447 5.25636 5.26094 5.27221 5.27407 5.29062 5.29245 5.30397 5.32076 5.32452 5.33496 5.33653 5.34286 5.35170 5.35382 5.35645 5.36651 5.37326 5.37483 5.38203 5.38484 5.39140 5.40308 5.41148 5.41441 5.42251 5.42382 5.42749 5.43772 5.44424 5.45558 5.46716 5.47262 5.48646 5.50485 5.50983 5.51345 5.51991 5.53334 5.54901 5.55849 5.56664 5.58941 5.59930 5.60023 5.61221 5.62072 5.64034 5.64767 5.65047 5.65768 5.67333 5.69323 5.70733 5.71235 5.73086 5.73363 5.74549 5.76877 5.78648 5.79603 5.80175 5.80732 5.81826 5.83062 5.83864 5.86104 5.89227 5.90486 5.91488 5.93271 5.94487 5.96021 5.96189 5.98312 5.98585 6.02413 6.12987 6.13883 6.15799 6.16582 6.20074 6.20711 6.22548 6.27893 6.31153 6.36924 6.47119 6.50120 6.58078 6.63573 6.65900 6.66921 6.73372 6.79953 6.80497 6.87473 6.89178 6.93278 6.93391 6.95438 6.97352 6.97453 6.97614 6.97720 6.97845 6.98527 6.98623 6.99245 6.99296 6.99348 6.99648 7.00225 7.00626 7.01201 7.01410 7.01632 7.02264 7.03728 7.05029 7.09389 7.11205 7.11787 7.12340 7.12411 7.12497 7.15508 7.16530 7.19965 7.20071 7.23247 7.23916 7.26996 7.28781 7.28948 7.31901 7.40751 7.42168 7.50162 7.51646 7.51751 7.53089 7.53442 7.56626 7.59490 7.60367 7.66699 7.66829 7.75246 7.75302 7.78919 7.79287 8.40451 8.40603 8.43798 8.43963 8.44923 8.45040 8.59525 8.59693 8.62372 8.63374 8.72002 8.72803 8.84308 8.84383 8.92413 8.92530 8.95377 8.95782 9.05869 9.06223 9.11611 9.11880 9.15481 9.15640 9.17259 9.17432 9.26918 9.27280 9.33669 9.34120 10.08053 10.08339 10.08917 10.09265 10.10656 10.11827 10.16752 10.18094 10.21624 10.59943 10.62868 10.64136 10.68098 10.92425 10.95860 10.98132 22.87643 22.99730 23.00435 23.04404 23.12399 23.21093 23.24538 23.24864 23.32054 23.33965 23.37379 23.42158 23.43298 23.48831 23.54777 23.59621 23.69425 23.71847 23.75090 23.75200 23.82521 33.05065 33.17475 44.41551 44.54502 44.70566 57.37453 57.38376 57.49047 57.50984 57.63096 57.67553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.701288 0.300404 -0.179259 -0.141932 -0.150744 0.121742 -0.548140 0.235522 0.236422 0.283016 0.291842 -0.150158 -0.434904 -0.134820 0.231824 0.177596 -0.177257 0.236496 0.236054 0.863298 -0.267349 -0.266928 -0.266720 0.863008 -0.265639 -0.266350 -0.266196 -0.350381 0.209231 0.504484 0.486338 -0.612303 -0.384829 0.147214 0.137550 0.132593 -0.371847 0.131199 0.146998 0.136036 -0.597551 -0.188152 0.144191 -0.203811 0.157935 0.326170 0.204936 -0.485283 -0.498152 0.145216 0.135622 0.129949 0.154528 1.00000 -7.2971 0.3573 -1.6806 7.4966 -163.1376 -159.2134 -172.2043 0.5856 6.1122 -11.4496 1.7142 5.6384 -7.3526 0.5856 6.1122 -11.4496 -98.4682 138.7151 -143.7376 -86.3064 49.4671 -75.6268 -50.4927 62.2173 -63.5899 37.9535 -8078.3477 -7204.8423 -1804.6490 -90.4943 225.8120 -111.1101 371.3369 117.9282 309.0537 -2689.0718 -1597.6953 -1601.0090 31.3080 -1.8212 -71.1554 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 HF=-3129.722083 RMSD=3.742e-09 Dipole=-2.9122548,0.7117685,-1.1190866 Quadrupole=1.2744467,4.192002,-5.4664488,0.4354083,4.5442821,-8.51252 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.718188 -0.292869 -0.127231 0 1.083948 -0.928028 0.055588 0 2.270111 -1.625956 0.259351 0 2.231818 -3.018238 0.213238 0 1.032138 -3.670634 -0.036109 0 -0.108239 -2.892507 -0.217102 0 -0.073527 -1.565952 -0.165352 0 3.209456 -1.107604 0.450399 0 0.966453 -4.756964 -0.088279 0 -1.079391 -3.349945 -0.41388 0 0.989148 0.551566 0.019512 0 2.106564 1.373455 0.114696 0 -0.24894 1.062869 -0.16609 0 1.944001 2.750261 -0.005126 0 3.099206 0.950189 0.267353 0 -0.388887 2.380622 -0.301012 0 0.678764 3.26876 -0.228652 0 -1.390144 2.763924 -0.476212 0 0.500276 4.337098 -0.34502 0 3.514019 -3.787528 0.439265 0 4.459869 -3.406696 -0.424362 0 3.345671 -5.100777 0.299154 0 3.991555 -3.570314 1.668182 0 3.160819 3.643245 0.090177 0 4.038627 3.35577 -0.874855 0 2.846901 4.932085 -0.020124 0 3.788009 3.476602 1.257516 0 -3.069935 -2.048573 2.157593 0 -3.54594 -2.633699 2.943565 0 -2.178766 -1.032274 2.541522 0 -3.356692 -2.380563 0.824935 0 -2.875683 -1.788273 -0.191184 0 -1.907803 -0.782356 3.996909 0 -2.403593 -1.512482 4.647707 0 -0.821997 -0.807771 4.173139 0 -2.256792 0.229636 4.255603 0 -4.275192 -3.527878 0.51831 0 -3.709613 -4.306869 -0.016965 0 -4.717429 -3.963154 1.422522 0 -5.074145 -3.183909 -0.15547 0 -1.556395 -0.268363 1.743478 0 -3.311781 0.866952 -0.119542 0 -4.100878 0.111619 -0.002338 0 -3.443567 1.42916 -1.54092 0 -4.488282 1.511072 -1.890133 0 -2.677216 0.600637 -2.4915 0 -2.814025 0.710191 -3.582304 0 -1.8494 -0.209759 -2.082063 0 -3.491275 1.888853 0.987143 0 -4.42537 2.457303 0.828149 0 -3.573965 1.397568 1.966732 0 -2.678289 2.626533 1.056849 0 -3.042056 2.454956 -1.656962 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 chk=2_S.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1215697 0.1090062 0.0686623 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1492 1492 1492 1492 1492 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3128.89825494000 -3128.94473342548 -0.046478485481 -3128.93097455642 0.013758869065 -3128.94612702318 -0.015152466761 -3128.94827345217 -0.002146428993 -3128.94838251151 -0.000109059338 -3128.94839608402 -0.000013572513 -3128.94840234273 -0.000006258704 -3128.94840255165 -0.000000208925 -3128.94840264705 -0.000000095399 -3128.94840265621 -0.000000009163 -3128.94840265880 -0.000000002586 -3128.94840265985 -0.000000001050 -3128.94840266012 -0.000000000272 -3128.94840266029 -0.000000000163 -3128.94840266023 0.000000000055 -3128.94840266 16 3.119307390542e+03 -1.621654632121e+04 5.543801027260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT26723.400S 2025-09-11T14:38:01.000 -24.82398 -24.82287 -24.82177 -24.82164 -24.82052 -24.82046 -19.26467 -19.22431 -19.22189 -14.45780 -14.44006 -10.51025 -10.50864 -10.35838 -10.33042 -10.32972 -10.32802 -10.32300 -10.31162 -10.30563 -10.30480 -10.30181 -10.28563 -10.28364 -10.28120 -10.27869 -10.25315 -10.23737 -10.23482 -10.23479 -10.22336 -10.22132 -3.81664 -2.47438 -2.47268 -2.46186 -1.37137 -1.37010 -1.28525 -1.28400 -1.28253 -1.28124 -1.11891 -1.08041 -1.06654 -1.02135 -0.99559 -0.87705 -0.86981 -0.84333 -0.81140 -0.80034 -0.78938 -0.76342 -0.76001 -0.75532 -0.73349 -0.71503 -0.70795 -0.69350 -0.67532 -0.66582 -0.63688 -0.63503 -0.63465 -0.63340 -0.62998 -0.62823 -0.59984 -0.58343 -0.57950 -0.56682 -0.55440 -0.53931 -0.53121 -0.52625 -0.52252 -0.52033 -0.51814 -0.50917 -0.50808 -0.50464 -0.50368 -0.50078 -0.49871 -0.48867 -0.48161 -0.48085 -0.47358 -0.47271 -0.46905 -0.46536 -0.46256 -0.46023 -0.45109 -0.44838 -0.44732 -0.44511 -0.44360 -0.43480 -0.43247 -0.42689 -0.41947 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6.99815 6.99837 7.00929 7.02707 7.03617 7.07525 7.07639 7.10550 7.11087 7.14527 7.15570 7.15721 7.18629 7.27823 7.29228 7.37796 7.38038 7.38141 7.39163 7.39467 7.43552 7.45060 7.45779 7.53521 7.53649 7.60979 7.61042 7.64481 7.64811 8.35108 8.35265 8.38241 8.38418 8.39243 8.39341 8.53093 8.53265 8.55779 8.56727 8.64887 8.65659 8.74642 8.74734 8.82969 8.83077 8.85722 8.86102 8.96104 8.96439 9.01488 9.01740 9.04437 9.04605 9.06155 9.06330 9.16011 9.16361 9.22436 9.22864 9.99676 9.99992 10.00264 10.00406 10.02050 10.03213 10.07945 10.09097 10.12436 10.61104 10.62179 10.63767 10.67211 10.89817 10.93062 10.95305 22.74957 22.86929 22.87543 22.91910 22.99453 23.08225 23.11401 23.12052 23.19148 23.21271 23.24318 23.28559 23.30216 23.36070 23.41783 23.46513 23.56420 23.58734 23.61708 23.62122 23.69043 32.87879 33.00217 44.19715 44.32601 44.48551 57.09646 57.10562 57.21179 57.23104 57.35126 57.39549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.377904 0.117002 -0.103816 -0.202893 -0.130634 -0.002355 -0.296050 0.269906 0.257215 0.296925 0.169794 -0.088832 -0.178055 -0.200334 0.266378 0.014440 -0.163766 0.277177 0.256270 0.734353 -0.220142 -0.222844 -0.219594 0.736403 -0.218345 -0.221890 -0.218683 -0.151751 0.212974 0.209305 0.185997 -0.420415 -0.402884 0.166389 0.166406 0.163952 -0.396710 0.163919 0.166867 0.166374 -0.395117 -0.466181 0.263657 -0.241192 0.204908 0.197719 0.232314 -0.313373 -0.542119 0.189904 0.184505 0.172006 0.197011 1.00000 -7.5176 0.5563 -1.8235 7.7556 -163.9587 -159.3588 -172.9984 0.2849 6.6671 -11.8483 1.4799 6.0799 -7.5598 0.2849 6.6671 -11.8483 -103.8047 138.6742 -146.0866 -91.1462 50.3817 -78.0798 -53.9804 63.7598 -65.1660 39.2558 -8139.7875 -7242.1709 -1806.3894 -86.9755 236.8655 -107.3269 375.6824 125.1570 307.9866 -2711.0593 -1607.4483 -1617.9327 29.6924 -2.7261 -74.3585 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 HF=-3128.9484027 RMSD=1.572e-09 Dipole=-2.9990283,0.7900712,-1.1752907 Quadrupole=1.1002729,4.5202493,-5.6205221,0.2118005,4.956809,-8.8089277 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.718188 -0.292869 -0.127231 0 1.083948 -0.928028 0.055588 0 2.270111 -1.625956 0.259351 0 2.231818 -3.018238 0.213238 0 1.032138 -3.670634 -0.036109 0 -0.108239 -2.892507 -0.217102 0 -0.073527 -1.565952 -0.165352 0 3.209456 -1.107604 0.450399 0 0.966453 -4.756964 -0.088279 0 -1.079391 -3.349945 -0.41388 0 0.989148 0.551566 0.019512 0 2.106564 1.373455 0.114696 0 -0.24894 1.062869 -0.16609 0 1.944001 2.750261 -0.005126 0 3.099206 0.950189 0.267353 0 -0.388887 2.380622 -0.301012 0 0.678764 3.26876 -0.228652 0 -1.390144 2.763924 -0.476212 0 0.500276 4.337098 -0.34502 0 3.514019 -3.787528 0.439265 0 4.459869 -3.406696 -0.424362 0 3.345671 -5.100777 0.299154 0 3.991555 -3.570314 1.668182 0 3.160819 3.643245 0.090177 0 4.038627 3.35577 -0.874855 0 2.846901 4.932085 -0.020124 0 3.788009 3.476602 1.257516 0 -3.069935 -2.048573 2.157593 0 -3.54594 -2.633699 2.943565 0 -2.178766 -1.032274 2.541522 0 -3.356692 -2.380563 0.824935 0 -2.875683 -1.788273 -0.191184 0 -1.907803 -0.782356 3.996909 0 -2.403593 -1.512482 4.647707 0 -0.821997 -0.807771 4.173139 0 -2.256792 0.229636 4.255603 0 -4.275192 -3.527878 0.51831 0 -3.709613 -4.306869 -0.016965 0 -4.717429 -3.963154 1.422522 0 -5.074145 -3.183909 -0.15547 0 -1.556395 -0.268363 1.743478 0 -3.311781 0.866952 -0.119542 0 -4.100878 0.111619 -0.002338 0 -3.443567 1.42916 -1.54092 0 -4.488282 1.511072 -1.890133 0 -2.677216 0.600637 -2.4915 0 -2.814025 0.710191 -3.582304 0 -1.8494 -0.209759 -2.082063 0 -3.491275 1.888853 0.987143 0 -4.42537 2.457303 0.828149 0 -3.573965 1.397568 1.966732 0 -2.678289 2.626533 1.056849 0 -3.042056 2.454956 -1.656962 Gaussian 16 11-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.15991919999965 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;49,42,44,46,48;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;2.3,4.3,5-1;/rA:53nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;s1;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;/rC:-1.7182,-.2929,-.1272;1.0839,-.928,.0556;2.2701,-1.626,.2594;2.2318,-3.0182,.2132;1.0321,-3.6706,-.0361;-.1082,-2.8925,-.2171;-.0735,-1.566,-.1654;3.2095,-1.1076,.4504;.9665,-4.757,-.0883;-1.0794,-3.3499,-.4139;.9891,.5516,.0195;2.1066,1.3735,.1147;-.2489,1.0629,-.1661;1.944,2.7503,-.0051;3.0992,.9502,.2674;-.3889,2.3806,-.301;.6788,3.2688,-.2287;-1.3901,2.7639,-.4762;.5003,4.3371,-.345;3.514,-3.7875,.4393;4.4599,-3.4067,-.4244;3.3457,-5.1008,.2992;3.9916,-3.5703,1.6682;3.1608,3.6432,.0902;4.0386,3.3558,-.8749;2.8469,4.9321,-.0201;3.788,3.4766,1.2575;-3.0699,-2.0486,2.1576;-3.5459,-2.6337,2.9436;-2.1788,-1.0323,2.5415;-3.3567,-2.3806,.8249;-2.8757,-1.7883,-.1912;-1.9078,-.7824,3.9969;-2.4036,-1.5125,4.6477;-.822,-.8078,4.1731;-2.2568,.2296,4.2556;-4.2752,-3.5279,.5183;-3.7096,-4.3069,-.017;-4.7174,-3.9632,1.4225;-5.0741,-3.1839,-.1555;-1.5564,-.2684,1.7435;-3.3118,.867,-.1195;-4.1009,.1116,-.0023;-3.4436,1.4292,-1.5409;-4.4883,1.5111,-1.8901;-2.6772,.6006,-2.4915;-2.814,.7102,-3.5823;-1.8494,-.2098,-2.0821;-3.4913,1.8889,.9871;-4.4254,2.4573,.8281;-3.574,1.3976,1.9667;-2.6783,2.6265,1.0568;-3.0421,2.455,-1.657;/R:/0/N:49,33,37,5,17,44,6,16,46,28,3,12,42,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24,25,26,27,28)(29,30)(32,33)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.6 chk=2_S.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_S.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 53 53 53 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0688454583 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1215697 0.1090062 0.0686623 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1492 1492 1492 1492 1492 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -3127.89939155901 -3127.92197012061 -0.022578561608 -3127.91699761738 0.004972503237 -3127.92473066075 -0.007733043372 -3127.92599026052 -0.001259599770 -3127.92609871926 -0.000108458747 -3127.92610472601 -0.000006006745 -3127.92610516767 -0.000000441662 -3127.92610526835 -0.000000100677 -3127.92610528989 -0.000000021546 -3127.92610529239 -0.000000002492 -3127.92610529287 -0.000000000480 -3127.92610529299 -0.000000000122 -3127.92610529299 -0.000000000004 -3127.92610529 14 3.118181825882e+03 -1.621426637583e+04 5.543737789371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7522473356 LenY= 7520124800 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT22274S 2025-09-11T15:01:54.000 -24.82009 -24.81903 -24.81777 -24.81760 -24.81657 -24.81646 -19.26175 -19.22026 -19.21828 -14.45645 -14.43924 -10.49025 -10.48873 -10.34021 -10.31451 -10.31262 -10.31215 -10.30975 -10.29658 -10.29196 -10.29096 -10.28929 -10.27310 -10.27131 -10.26832 -10.26598 -10.23765 -10.22324 -10.21905 -10.21897 -10.21003 -10.20650 -3.80273 -2.47233 -2.47076 -2.45594 -1.37064 -1.36940 -1.27943 -1.27821 -1.27660 -1.27534 -1.12587 -1.08577 -1.07067 -1.03796 -1.01164 -0.89004 -0.88269 -0.85804 -0.82204 -0.80997 -0.80263 -0.77015 -0.76911 -0.76112 -0.74251 -0.72375 -0.71859 -0.69856 -0.67976 -0.67452 -0.64402 -0.63450 -0.63304 -0.63289 -0.63169 -0.62916 -0.60632 -0.58832 -0.58435 -0.57159 -0.55853 -0.54243 -0.53429 -0.52915 -0.52446 -0.52359 -0.52174 -0.50792 -0.50680 -0.50497 -0.50257 -0.50221 -0.50030 -0.49158 -0.48411 -0.48268 -0.47382 -0.47117 -0.46863 -0.46477 -0.46112 -0.45907 -0.45192 -0.44581 -0.44543 -0.44473 -0.44447 -0.43480 -0.43194 -0.42591 -0.42022 -0.41813 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3.53108 3.53326 3.53625 3.54416 3.54517 3.55486 3.55695 3.55944 3.56649 3.57020 3.57482 3.58204 3.58431 3.59163 3.59732 3.60158 3.60219 3.60869 3.61805 3.62270 3.63010 3.63801 3.63954 3.64530 3.65692 3.65808 3.66331 3.66746 3.67529 3.68051 3.68568 3.68835 3.69240 3.69581 3.70269 3.71169 3.71425 3.71724 3.72287 3.73445 3.74132 3.74741 3.75105 3.75473 3.76009 3.76381 3.77356 3.78549 3.79872 3.80391 3.80605 3.81094 3.82284 3.83020 3.83504 3.84311 3.84733 3.85444 3.85790 3.86179 3.86562 3.86840 3.87188 3.88295 3.88450 3.88616 3.89025 3.89904 3.90299 3.90543 3.91447 3.91807 3.92489 3.92805 3.93253 3.93541 3.93695 3.93979 3.94686 3.94887 3.95503 3.95785 3.95970 3.96118 3.96807 3.97544 3.98442 3.98723 3.99358 3.99769 4.00038 4.00839 4.01075 4.01655 4.02064 4.02209 4.02610 4.02975 4.03515 4.03994 4.04642 4.05117 4.05893 4.06212 4.06283 4.07066 4.07350 4.07453 4.08735 4.09153 4.09524 4.10062 4.10432 4.10718 4.11059 4.11793 4.12033 4.12301 4.13196 4.13969 4.14100 4.14606 4.14685 4.15727 4.16495 4.16675 4.17321 4.18399 4.18834 4.20133 4.20601 4.20684 4.21783 4.22156 4.22621 4.23055 4.23934 4.24774 4.24903 4.25587 4.25937 4.26165 4.27173 4.28175 4.28923 4.29890 4.30501 4.31600 4.31802 4.32830 4.33656 4.34985 4.35396 4.36196 4.36997 4.37398 4.38374 4.38765 4.39354 4.40010 4.40580 4.41162 4.41672 4.42354 4.42581 4.42985 4.43525 4.44168 4.45102 4.45811 4.45982 4.47217 4.47522 4.48024 4.48747 4.49794 4.51049 4.51470 4.52687 4.53801 4.54848 4.55266 4.56083 4.56590 4.57670 4.58852 4.59881 4.60517 4.60789 4.61805 4.62768 4.63663 4.64722 4.65851 4.66824 4.69334 4.70217 4.70856 4.71422 4.72042 4.73148 4.73352 4.74965 4.75921 4.76969 4.77071 4.77202 4.78174 4.78872 4.79493 4.80499 4.82147 4.83433 4.84093 4.85068 4.85558 4.86427 4.87160 4.87311 4.89043 4.89578 4.91063 4.92333 4.92686 4.92867 4.94164 4.94445 4.95325 4.96593 4.97337 4.97973 5.00905 5.01263 5.01751 5.02927 5.03367 5.04580 5.05356 5.06083 5.06903 5.07475 5.09192 5.09593 5.11039 5.11092 5.11757 5.12294 5.13087 5.15027 5.15687 5.16134 5.17157 5.17429 5.18383 5.19066 5.20278 5.20407 5.21342 5.22183 5.23048 5.23802 5.24308 5.24924 5.25755 5.26058 5.26635 5.27571 5.28359 5.29044 5.30803 5.31125 5.31606 5.31992 5.32752 5.32823 5.33087 5.33925 5.34097 5.34941 5.37026 5.37546 5.38141 5.38526 5.39487 5.39618 5.40125 5.40490 5.41466 5.43484 5.45699 5.46013 5.47478 5.49374 5.49830 5.50408 5.51225 5.51695 5.52988 5.53796 5.54977 5.55762 5.56711 5.58225 5.59262 5.59436 5.60017 5.61089 5.62203 5.63574 5.63986 5.65837 5.67092 5.67126 5.68257 5.69597 5.70165 5.71189 5.74118 5.75515 5.79393 5.79848 5.81222 5.82166 5.82705 5.84545 5.86257 5.90318 5.90610 6.00826 6.02747 6.04280 6.04492 6.08075 6.09208 6.10856 6.16148 6.19279 6.25978 6.36870 6.39591 6.46950 6.50131 6.54357 6.55229 6.60982 6.67606 6.68172 6.73959 6.74985 6.79448 6.79567 6.82002 6.83480 6.83587 6.83756 6.83869 6.84016 6.84638 6.84741 6.85258 6.85359 6.85384 6.85717 6.86287 6.86690 6.87119 6.87436 6.87633 6.88080 6.89748 6.90781 6.95232 6.97382 6.97658 6.98154 6.98188 6.98250 7.01211 7.02194 7.05823 7.05933 7.09049 7.09682 7.14170 7.14334 7.15037 7.17517 7.26856 7.29236 7.35487 7.36602 7.36709 7.37988 7.38314 7.40499 7.44194 7.45024 7.51588 7.51713 7.60072 7.60131 7.63676 7.64029 8.28779 8.28932 8.31916 8.32086 8.32965 8.33069 8.46814 8.46981 8.49529 8.50478 8.58542 8.59301 8.69721 8.69801 8.77635 8.77746 8.80451 8.80834 8.90607 8.90944 8.96068 8.96314 8.99614 8.99771 9.01344 9.01513 9.10390 9.10735 9.16789 9.17216 10.00516 10.00699 10.01232 10.01658 10.02779 10.03773 10.08177 10.09384 10.11670 10.56733 10.64638 10.65625 10.69754 10.89776 10.93023 10.95439 22.85192 22.97088 22.97737 23.02000 23.09623 23.18189 23.21754 23.22012 23.29180 23.31350 23.34459 23.39703 23.40460 23.46346 23.51897 23.56678 23.66798 23.68982 23.71779 23.72505 23.78941 32.98339 33.10672 44.31676 44.44555 44.60530 57.22905 57.23821 57.34419 57.36343 57.48366 57.52788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H 0.521841 0.159878 -0.194001 0.034753 -0.104837 0.004734 -0.072120 0.140220 0.160753 0.144010 0.162017 -0.179820 0.022946 0.041700 0.140157 0.040428 -0.137072 0.145368 0.162708 0.481517 -0.164093 -0.160033 -0.163201 0.481751 -0.162136 -0.159185 -0.162565 -0.263160 0.130114 0.236607 0.267571 -0.379455 -0.294113 0.106873 0.113981 0.115456 -0.290891 0.115504 0.106993 0.113814 -0.364451 -0.174736 0.092348 -0.091679 0.121806 0.189916 0.129755 -0.249310 -0.294916 0.098728 0.089231 0.074612 0.113684 1.00000 -7.5803 0.4572 -1.7542 7.7941 -163.4011 -158.7404 -173.1123 0.6160 6.5809 -12.0634 1.6835 6.3442 -8.0277 0.6160 6.5809 -12.0634 -103.8343 137.1239 -145.4265 -93.3634 49.0436 -76.4134 -56.4747 62.9154 -64.8985 40.4175 -8142.1477 -7233.7620 -1806.6826 -82.6142 231.9130 -105.9390 371.8847 120.3292 303.7898 -2716.5866 -1603.6378 -1620.3870 23.7075 -5.5343 -69.5565 GINC-NODO02 AIMARA 2025-09-11T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 HF=-3127.9261053 RMSD=2.775e-09 Dipole=-3.0236967,0.7510567,-1.14804 Quadrupole=1.2516555,4.7167766,-5.9684321,0.457962,4.8927522,-8.9688688 PG=C01 [X(C21H20Co1F6N2O3)] 0 -1.718188 -0.292869 -0.127231 0 1.083948 -0.928028 0.055588 0 2.270111 -1.625956 0.259351 0 2.231818 -3.018238 0.213238 0 1.032138 -3.670634 -0.036109 0 -0.108239 -2.892507 -0.217102 0 -0.073527 -1.565952 -0.165352 0 3.209456 -1.107604 0.450399 0 0.966453 -4.756964 -0.088279 0 -1.079391 -3.349945 -0.41388 0 0.989148 0.551566 0.019512 0 2.106564 1.373455 0.114696 0 -0.24894 1.062869 -0.16609 0 1.944001 2.750261 -0.005126 0 3.099206 0.950189 0.267353 0 -0.388887 2.380622 -0.301012 0 0.678764 3.26876 -0.228652 0 -1.390144 2.763924 -0.476212 0 0.500276 4.337098 -0.34502 0 3.514019 -3.787528 0.439265 0 4.459869 -3.406696 -0.424362 0 3.345671 -5.100777 0.299154 0 3.991555 -3.570314 1.668182 0 3.160819 3.643245 0.090177 0 4.038627 3.35577 -0.874855 0 2.846901 4.932085 -0.020124 0 3.788009 3.476602 1.257516 0 -3.069935 -2.048573 2.157593 0 -3.54594 -2.633699 2.943565 0 -2.178766 -1.032274 2.541522 0 -3.356692 -2.380563 0.824935 0 -2.875683 -1.788273 -0.191184 0 -1.907803 -0.782356 3.996909 0 -2.403593 -1.512482 4.647707 0 -0.821997 -0.807771 4.173139 0 -2.256792 0.229636 4.255603 0 -4.275192 -3.527878 0.51831 0 -3.709613 -4.306869 -0.016965 0 -4.717429 -3.963154 1.422522 0 -5.074145 -3.183909 -0.15547 0 -1.556395 -0.268363 1.743478 0 -3.311781 0.866952 -0.119542 0 -4.100878 0.111619 -0.002338 0 -3.443567 1.42916 -1.54092 0 -4.488282 1.511072 -1.890133 0 -2.677216 0.600637 -2.4915 0 -2.814025 0.710191 -3.582304 0 -1.8494 -0.209759 -2.082063 0 -3.491275 1.888853 0.987143 0 -4.42537 2.457303 0.828149 0 -3.573965 1.397568 1.966732 0 -2.678289 2.626533 1.056849 0 -3.042056 2.454956 -1.656962