Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 60 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 500.22950959999963 1 3 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.5765,-.3305,-.281;-.9983,.9615,-.2599;-1.9982,1.9278,-.2377;-1.6267,3.264,-.3779;-.2894,3.6009,-.5391;.646,2.57,-.5478;.2929,1.2969,-.4073;-3.046,1.657,-.1113;.0341,4.6349,-.6564;1.7108,2.7738,-.6769;-1.2507,-.4942,-.119;-2.5233,-1.0304,.0387;-.1563,-1.2852,-.1389;-2.6574,-2.4079,.1905;-3.4026,-.3867,.0456;-.289,-2.6021,.0196;-1.5272,-3.2119,.1874;.6236,-3.1971,.0067;-1.5842,-4.2927,.3127;-4.0423,-2.9996,.3383;-4.7135,-2.929,-.8148;-4.0033,-4.279,.7039;-4.7542,-2.3371,1.2526;3.6207,.9556,1.7742;4.3306,1.3706,2.4881;2.521,.2456,2.2716;3.846,1.1734,.4068;3.0829,.7471,-.5158;2.3483,.0589,3.7489;3.0344,.6885,4.3277;1.3087,.2793,4.0305;2.5401,-.9983,3.9926;5.027,1.9721,-.0536;4.6712,2.8606,-.598;5.6644,2.2884,.7804;5.6158,1.369,-.7611;1.6143,-.3028,1.5632;1.9888,-1.6229,-2.4288;4.6324,-3.6229,-2.1627;5.1369,-4.4782,-2.6207;5.2196,-3.0036,-1.4801;3.3462,-3.3358,-2.4287;2.5514,-4.1262,-3.4145;3.1544,-4.727,-4.5313;1.1676,-4.2866,-3.2416;2.4023,-5.4801,-5.4307;4.2237,-4.589,-4.7086;.4143,-5.0411,-4.1402;.6748,-3.8249,-2.3832;1.0292,-5.6428,-5.2379;2.8914,-5.9359,-6.2951;-.6601,-5.1592,-3.9793;.44,-6.231,-5.9455;2.6367,-2.2188,-1.7584;2.6466,-1.8851,-.4623;3.3371,-2.5463,.6792;3.7403,-3.5314,.3975;4.1747,-1.9275,1.0408;2.6464,-2.6747,1.5266;-2.3858,4.0172,-.3409;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 /usr/local/CompChem/Gaussian/g16/g16 Output=3_iso_T_opt1.log chk=3_iso_T_opt1.chk Mem=75000MB 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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 -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 R58 R59 R60 R61 R62 R63 R64 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 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 55 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 54 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.0766 1.9835 1.8669 1.8448 1.896 1.3907 1.3422 1.4842 1.3939 1.0896 1.3885 1.07 1.392 1.0897 1.3286 1.0918 1.39 1.3504 1.3924 1.0897 1.3331 1.387 1.5133 1.3904 1.0895 1.0895 1.336 1.3311 1.3348 1.089 1.4002 1.4029 1.4991 1.2746 1.271 1.4982 1.0964 1.0994 1.1018 1.1011 1.0963 1.1004 1.1065 1.0936 1.0928 1.3445 1.4927 1.4834 1.4042 1.4037 1.3935 1.0926 1.3943 1.0922 1.3961 1.0927 1.3947 1.0927 1.0926 1.3384 1.4889 1.101 1.1024 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 7 7 13 13 28 28 37 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 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 38 38 42 1 1 54 55 55 55 57 57 58 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 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 55 37 55 55 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 80.8818 92.2196 93.5374 87.3354 96.0427 95.7705 90.3372 95.5302 121.3162 123.9008 114.7821 118.2208 121.3716 120.4074 120.0613 118.8313 121.0981 117.9197 121.9157 120.1645 122.0328 121.192 116.7745 113.0859 126.3809 120.4466 123.0115 115.8025 121.1827 118.8257 120.7767 120.3975 115.2862 124.8179 119.7476 119.6583 119.0532 121.2838 122.4321 117.0457 120.5211 118.1421 122.1518 119.706 110.7833 112.0748 111.1552 107.6113 107.2793 107.7273 118.1861 118.3655 123.4435 120.2471 125.4045 114.3405 123.9898 120.5886 115.4111 125.9282 112.1208 109.6577 108.5075 109.9653 108.9894 107.4748 109.106 112.234 109.0939 109.3473 107.2876 109.6448 125.2146 117.1866 121.7017 121.1109 121.8039 121.9313 116.2647 121.5408 120.2676 118.1916 120.8489 119.6899 119.4527 121.0016 119.5585 119.435 120.3113 119.6338 120.0522 120.1613 119.6562 120.1825 119.4762 120.2447 120.2776 114.3193 117.18 128.4477 107.0282 123.5389 129.4327 111.7739 110.7667 110.55 107.9301 108.8093 106.8418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A110 A111 A112 A113 7 13 7 13 1 1 1 1 55 28 55 28 13 7 13 7 -1 -1 -2 -2 176.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1014 170.7008 182.6507 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 28 28 37 37 7 7 37 37 55 55 7 37 55 7 13 28 55 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 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 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 38 38 42 42 1 1 1 54 54 54 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 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 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 39 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 55 55 55 55 55 55 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 37 55 55 55 55 55 55 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 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 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 55 55 55 55 56 56 56 56 56 56 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 26 54 56 54 56 54 56 4 8 4 8 1 6 1 6 12 13 12 13 5 60 5 60 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 43 54 43 54 44 45 44 45 38 55 38 55 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 1 56 1 56 57 58 59 57 58 59 3.6414 -179.7581 -179.0093 -2.4088 -83.0854 93.515 -3.1972 -178.7394 90.8183 -84.7239 -173.898 10.5598 99.2238 5.4408 -90.152 -97.0985 -177.7858 -4.5051 86.3961 84.6974 -95.4216 -91.5764 88.3046 172.5932 -7.5259 0.2253 -179.5795 179.8606 0.0558 176.2491 -0.5764 -3.4175 179.757 0.548 -178.801 -179.7952 0.8558 0.2169 -178.6863 -179.9763 1.1205 -0.3078 179.6855 178.5701 -1.4366 -0.0379 179.6323 179.9687 -0.3611 -175.8906 0.4816 4.4254 -179.2024 -178.7062 1.1954 0.6088 -179.4897 2.3226 178.1079 -177.0393 -1.254 0.2852 -178.94 -179.6168 1.1581 176.369 -4.0079 1.0119 -179.3651 -0.5224 179.3899 178.685 -1.4027 70.6888 -169.1038 -48.4896 -108.5233 11.6841 132.2983 -0.1218 179.9637 -179.732 0.3534 -0.6286 -179.5449 -179.8167 1.267 -179.4749 -0.7125 -0.2882 178.4742 11.2952 133.7473 -109.1339 -169.6743 -47.2221 69.8967 2.0851 -176.8874 -3.8747 177.3048 -118.5571 2.8001 124.5252 60.3069 -178.3359 -56.6109 -3.0577 176.831 176.6147 -3.4966 -31.051 148.924 149.0544 -30.9707 138.2843 -44.4671 -41.8212 135.4275 178.939 -2.1326 -1.0364 177.892 -178.8745 0.3082 1.1012 -179.716 0.3771 179.7837 -178.5539 0.8527 -0.5047 179.4347 -179.6885 0.251 0.2458 179.8124 -179.1583 0.4083 -0.1829 -179.7493 179.8779 0.3116 -4.5448 175.5837 178.2737 -1.5978 168.9898 -70.6118 47.6221 -11.1576 109.2408 -132.5253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 1.00e+00 60 T 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 39 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00067 0.00217 0.00318 0.00614 0.00673 0.00821 0.00909 0.01084 0.01509 0.01579 0.01759 0.01807 0.01844 0.01919 0.01960 0.02038 0.02066 0.02079 0.02090 0.02129 0.02140 0.02150 0.02154 0.02162 0.02168 0.02175 0.02191 0.02206 0.02217 0.02224 0.02244 0.02247 0.02259 0.02292 0.02338 0.02383 0.02387 0.02401 0.02530 0.02553 0.02781 0.02916 0.02991 0.03228 0.03525 0.03597 0.04529 0.05854 0.07030 0.07127 0.07318 0.07458 0.07644 0.07661 0.07968 0.09766 0.10734 0.10963 0.11563 0.13588 0.13968 0.15740 0.15840 0.15883 0.15972 0.15994 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16005 0.16007 0.16009 0.16018 0.16038 0.16052 0.16060 0.16104 0.16232 0.16255 0.16421 0.16592 0.17155 0.17919 0.19047 0.21473 0.22001 0.22019 0.22034 0.22126 0.22597 0.22631 0.23515 0.23593 0.23729 0.24239 0.24332 0.24530 0.24824 0.24891 0.24981 0.25003 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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 A112 A113 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 3.95881 3.91309 3.62845 3.77165 3.71124 2.63180 2.53812 2.81164 2.63333 2.05804 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0.00007 0.00004 0.00008 -0.00011 -0.00010 -0.00011 -0.00015 -0.00014 -0.00015 -0.00002 0.00000 -0.00003 0.00000 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00007 0.00002 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00006 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00017 -0.00017 -0.00017 -0.00019 -0.00018 -0.00018 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00004 0.00005 0.00011 0.00009 0.00012 0.00011 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00008 0.00007 0.00009 -0.00021 -0.00020 -0.00022 -0.00024 -0.00023 -0.00025 3.95880 3.91310 3.62842 3.77165 3.71118 2.63180 2.53812 2.81163 2.63333 2.05804 2.62781 2.06284 2.62849 2.06050 2.51789 2.06400 2.62954 2.54999 2.63079 2.05910 2.52010 2.62177 2.85906 2.62703 2.05982 2.05888 2.52524 2.51585 2.52302 2.05952 2.67019 2.64906 2.84116 2.38988 2.41260 2.83892 2.07269 2.07937 2.08161 2.08061 2.07236 2.08025 2.08054 2.06609 2.06504 2.53926 2.81880 2.80724 2.65334 2.65229 2.63293 2.06464 2.63493 2.06459 2.63821 2.06487 2.63559 2.06483 2.06466 2.51646 2.80125 2.08276 2.08211 2.07931 1.38362 1.68459 1.64345 1.57254 1.62354 1.63365 1.57204 1.77601 2.11408 2.15918 2.00991 2.07205 2.11709 2.09404 2.08542 2.09225 2.10552 2.06588 2.12246 2.09484 2.12782 2.12057 2.03479 1.99852 2.18048 2.10111 2.14068 2.03039 2.11208 2.07508 2.10852 2.09958 1.99715 2.19048 2.09144 2.08979 2.07653 2.11678 2.13877 2.04405 2.10034 2.05902 2.13228 2.09188 1.93428 1.95740 1.93984 1.87754 1.87167 1.87952 2.04714 2.04426 2.19072 2.08055 2.17986 2.02254 2.19010 2.08895 2.00413 2.19205 1.96896 1.90601 1.89751 1.91380 1.90428 1.87065 1.90443 1.96479 1.90349 1.90849 1.87044 1.90982 2.16904 2.04531 2.12204 2.11579 2.13444 2.12409 2.02461 2.11906 2.09942 2.06470 2.10816 2.08994 2.08491 2.11062 2.08809 2.08440 2.09968 2.08779 2.09566 2.09716 2.08846 2.09757 2.08592 2.09826 2.09898 2.01103 2.06220 2.20946 1.91837 2.02222 2.34140 1.92415 1.93860 1.93378 1.89142 1.89925 1.87520 3.00716 3.06821 2.86238 3.20136 0.08446 -3.14149 -3.11689 -0.05967 -1.47433 1.58290 -0.07837 -3.12177 1.56604 -1.47736 -2.94075 0.29903 1.52171 -0.12957 -1.90607 -1.55085 -2.93410 0.13888 1.72405 1.38314 -1.80355 -1.68122 1.41528 2.96671 -0.21998 -0.00036 -3.13837 3.13326 -0.00475 3.05783 -0.00360 -0.07643 -3.13786 0.00877 -3.12425 -3.14037 0.00980 0.00278 -3.13927 3.14084 -0.00121 -0.00136 3.13952 3.14069 -0.00161 -0.00261 3.13590 3.13968 -0.00499 -3.04746 0.00513 0.09706 -3.13353 -3.12184 0.01757 0.01078 -3.13299 0.06263 3.11210 -3.07053 -0.02106 0.00523 -3.12281 -3.13419 0.02095 3.05396 -0.09395 0.01544 -3.13247 -0.01068 3.13252 3.11704 -0.02294 1.21178 -2.97279 -0.86775 -1.91605 0.18257 2.28760 0.00050 3.14052 -3.13458 0.00545 -0.00944 -3.12665 3.08094 -0.03628 3.13980 0.00135 0.04935 -3.08910 0.10505 2.23787 -2.00965 -3.05877 -0.92595 1.10972 -0.08189 3.08335 0.06366 -3.08094 -2.11851 0.00363 2.12679 1.02590 -3.13515 -1.01198 -0.05390 3.09855 3.07783 -0.05290 -0.52995 2.61532 2.60136 -0.53655 2.43527 -0.74098 -0.69612 2.41082 3.12876 -0.03305 -0.01645 3.10493 -3.12829 0.00040 0.01687 -3.13762 0.00673 3.13672 -3.11471 0.01529 -0.00754 3.13363 -3.13627 0.00491 0.00299 3.13696 -3.12695 0.00702 -0.00259 -3.13656 3.13942 0.00546 -0.14170 3.05646 3.03545 -0.04957 3.00850 -1.17785 0.90498 -0.19221 1.90463 -2.29572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001055 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.020016e-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 R58 R59 R60 R61 R62 R63 R64 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 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 55 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 54 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.0949 2.0707 1.9201 1.9959 1.9639 1.3927 1.3431 1.4879 1.3935 1.0891 1.3906 1.0916 1.3909 1.0904 1.3324 1.0922 1.3915 1.3494 1.3922 1.0896 1.3336 1.3874 1.513 1.3902 1.09 1.0895 1.3363 1.3313 1.3351 1.0899 1.413 1.4018 1.5035 1.2647 1.2767 1.5023 1.0968 1.1004 1.1015 1.101 1.0966 1.1008 1.101 1.0933 1.0928 1.3437 1.4916 1.4855 1.4041 1.4035 1.3933 1.0926 1.3943 1.0925 1.3961 1.0927 1.3947 1.0927 1.0926 1.3316 1.4824 1.1022 1.1018 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 7 7 13 13 28 28 37 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 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 38 38 42 1 1 54 55 55 55 57 57 58 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 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 55 37 55 55 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 79.2758 96.5191 94.1652 90.1011 93.022 93.6021 90.0712 101.7566 121.1277 123.7114 115.1595 118.72 121.3003 119.9795 119.4856 119.8768 120.6376 118.3665 121.6083 120.0252 121.9154 121.4994 116.585 114.5064 124.933 120.3844 122.6522 116.3326 121.0134 118.8933 120.8098 120.2968 114.4285 125.5051 119.8306 119.7359 118.9775 121.282 122.5426 117.1161 120.3403 117.9732 122.1707 119.856 110.8262 112.1505 111.1449 107.5748 107.2386 107.6885 117.2922 117.1271 125.5196 119.2063 124.897 115.8831 125.4837 119.6881 114.8279 125.5944 112.8132 109.2066 108.7193 109.6528 109.107 107.1802 109.1155 112.5744 109.0618 109.3488 107.1681 109.4245 124.2764 117.1877 121.584 121.2259 122.2943 121.701 116.0021 121.413 120.2878 118.2988 120.7886 119.7444 119.457 120.9297 119.6388 119.4274 120.3029 119.6214 120.0724 120.1582 119.66 120.1818 119.5146 120.2214 120.2626 115.2249 118.1562 126.5905 109.9159 115.8618 134.1536 110.2451 111.0735 110.7969 108.3706 108.8195 107.4418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A110 A111 A112 7 13 7 1 1 1 55 28 55 13 7 13 -1 -1 -2 172.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.795 164.0011 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 13 13 28 28 37 37 7 7 37 37 55 55 7 37 55 7 13 28 55 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 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 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 38 38 42 42 1 1 1 54 54 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 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 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0547612916 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 0 0 0 0 0 0 0 500.22950959999963 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2.96396 2.96584 2.97655 2.98318 2.99495 3.00213 3.00750 3.02712 3.03505 3.04616 3.07663 3.07863 3.10496 3.10825 3.11047 3.11768 3.11887 3.12266 3.12401 3.13322 3.14092 3.14742 3.14839 3.15244 3.16898 3.17957 3.19659 3.20092 3.20182 3.22380 3.23759 3.25332 3.28346 3.33673 3.35391 3.42412 3.46185 3.50247 3.51802 3.51857 3.61568 3.63358 3.67833 3.69951 3.72981 3.74959 3.75865 3.78244 3.92258 3.96367 4.93255 4.94328 4.95995 4.97550 5.01176 5.04079 5.07922 2.4091 2.3381 0.6352 3.4167 -168.8703 -163.5710 -194.1135 -5.1704 7.9256 4.1992 6.6480 11.9473 -18.5952 -5.1704 7.9256 4.1992 -310.8600 864.2923 405.5911 -137.6531 318.1958 141.6166 -110.0195 213.4125 74.7783 15.4224 -8906.5103 -9938.1070 -5533.2275 224.4400 857.7040 422.3213 -2199.7262 847.1238 -1976.4358 -3097.1363 -2425.0938 -2287.7396 -650.2748 212.1403 28.8787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.6747,-.3563,-.197;-.9558,.9099,-.2592;-1.9553,1.8797,-.2556;-1.5893,3.2191,-.3734;-.2448,3.5531,-.4942;.694,2.5268,-.4911;.3391,1.2479,-.3737;-3.0059,1.6091,-.1599;.0801,4.5895,-.5903;1.7626,2.7306,-.5882;-1.2198,-.5486,-.13;-2.5034,-1.0709,-.0036;-.138,-1.3551,-.1308;-2.6587,-2.4473,.1363;-3.3751,-.4172,-.0113;-.292,-2.6717,.0151;-1.5402,-3.2678,.1534;.6122,-3.2805,.0166;-1.6153,-4.3486,.269;-4.0547,-3.0196,.2491;-4.7091,-2.9082,-.9107;-4.0434,-4.3085,.5821;-4.769,-2.3688,1.1705;3.5717,1.1851,1.9244;4.2024,1.7356,2.6222;2.5218,.4131,2.4707;3.9073,1.2576,.5653;3.2823,.6768,-.3844;2.3359,.3785,3.9622;3.0048,1.0689,4.4903;1.2897,.6207,4.2023;2.5223,-.6472,4.3181;5.0953,2.07,.1347;4.7647,2.8438,-.5754;5.6078,2.5467,.9789;5.8017,1.4177,-.4013;1.7159,-.2916,1.7974;1.8673,-1.7493,-2.4722;4.5934,-3.663,-2.3402;5.1076,-4.4951,-2.8285;5.1864,-3.0314,-1.6741;3.2901,-3.4171,-2.5558;2.4777,-4.214,-3.5202;3.0557,-4.7911,-4.6622;1.1035,-4.4002,-3.3036;2.2877,-5.5458,-5.5464;4.1161,-4.6324,-4.8721;.3345,-5.1557,-4.1879;.6303,-3.9576,-2.4239;.9241,-5.733,-5.3123;2.7562,-5.9824,-6.4317;-.7322,-5.2935,-3.9951;.3222,-6.3214,-6.0088;2.5758,-2.3206,-1.8528;2.6851,-1.9997,-.565;3.4313,-2.5704,.5817;3.8496,-3.554,.3129;4.2609,-1.9106,.8823;2.773,-2.6913,1.455;-2.3571,3.995,-.3706;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 0.1034121 0.0955383 0.0604681 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= 660 652 652 653 660 MxSgAt= 60 MxSgA2= 60. 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= 655 655 655 655 655 MxSgAt= 60 MxSgA2= 60. 1 2.0446 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.23819 -0.00018 -0.00011 0.00093 0.00037 0.00092 0.04150 0.00005 0.00012 0.00009 -0.00217 0.00026 0.01147 -0.00037 -0.00005 0.00043 0.00163 0.00029 0.00001 0.00010 -0.00006 0.00003 -0.00005 0.00238 -0.00042 -0.00254 -0.00383 0.03813 0.01246 0.00047 -0.00028 -0.00045 0.00376 -0.00026 -0.00008 -0.00026 0.20400 -0.00274 0.00342 -0.00022 -0.00028 -0.01373 0.00058 -0.00073 -0.00008 0.00005 0.00002 0.00015 0.00001 -0.00014 -0.00002 -0.00000 0.00002 0.01885 -0.13469 -0.00268 -0.00530 -0.00071 -0.00150 -0.00007 125.99385 -0.10024 -0.06162 0.52471 0.20702 0.51448 6.70441 0.12226 0.26917 0.20449 -1.21917 0.14636 1.85234 -0.21039 -0.11258 0.24142 0.91791 0.63853 0.01615 0.05588 -0.12519 0.05708 -0.10097 1.33791 -0.93864 -1.42638 -2.15142 -11.55746 7.00391 1.05256 -0.62778 -1.00646 2.11076 -0.58301 -0.16857 -0.57597 -61.83344 -6.11861 1.92377 -0.48750 -0.62923 -7.71972 0.32369 -0.41234 -0.04684 0.02681 0.03558 0.08352 0.01156 -0.07691 -0.03528 -0.00915 0.03407 10.59474 -75.70687 -1.50894 -11.85023 -1.58631 -3.34954 -0.15629 44.95774 -0.03577 -0.02199 0.18723 0.07387 0.18358 2.39230 0.04363 0.09605 0.07297 -0.43503 0.05222 0.66096 -0.07507 -0.04017 0.08614 0.32753 0.22784 0.00576 0.01994 -0.04467 0.02037 -0.03603 0.47740 -0.33493 -0.50897 -0.76768 -4.12399 2.49917 0.37558 -0.22401 -0.35913 0.75317 -0.20803 -0.06015 -0.20552 -22.06371 -2.18327 0.68645 -0.17395 -0.22452 -2.75459 0.11550 -0.14713 -0.01671 0.00957 0.01270 0.02980 0.00413 -0.02744 -0.01259 -0.00326 0.01216 3.78047 -27.01409 -0.53843 -4.22846 -0.56604 -1.19520 -0.05577 42.02703 -0.03344 -0.02055 0.17502 0.06906 0.17161 2.23635 0.04078 0.08979 0.06821 -0.40667 0.04882 0.61788 -0.07018 -0.03755 0.08053 0.30618 0.21299 0.00539 0.01864 -0.04176 0.01904 -0.03368 0.44628 -0.31310 -0.47579 -0.71764 -3.85516 2.33625 0.35110 -0.20940 -0.33572 0.70407 -0.19447 -0.05623 -0.19212 -20.62542 -2.04095 0.64170 -0.16261 -0.20989 -2.57502 0.10797 -0.13754 -0.01562 0.00894 0.01187 0.02786 0.00386 -0.02566 -0.01177 -0.00305 0.01136 3.53403 -25.25309 -0.50333 -3.95281 -0.52914 -1.11729 -0.05213 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 -0.990891 0.015926 0.005786 -0.001306 -0.000301 -0.011392 0.010223 0.003689 -0.001511 -0.009463 0.024244 0.006193 0.033150 0.004710 0.004822 -0.000273 0.001518 -0.009318 -0.000065 0.001657 0.001267 0.000916 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-0.000024911 0.000060634 -0.000264877 -0.000020654 -0.000099930 0.000173157 0.000674442 0.000189545 0.000373308 0.000030297 0.000042502 0.000012140 0.000349956 0.000254567 0.000001632 0.000092663 0.000032795 -0.000022971 0.004272041 0.005539039 0.038086030 0.002079275 -0.001301614 0.000188665 -0.000297189 0.000507428 0.000332721 0.000012213 0.000297441 -0.000278105 0.000000209 -0.000102850 0.000165445 0.000308782 -0.001968806 0.000942391 -0.000396465 0.000182597 -0.000034790 0.000184449 0.000092553 0.000080745 0.000096898 0.000092491 0.000082186 0.000008505 0.000012980 0.000057221 0.000000999 -0.000002556 -0.000023547 -0.000022337 0.000007232 -0.000006611 -0.000099090 -0.000007034 0.000024546 0.000038561 0.000047532 0.000056369 0.000024079 0.000023719 0.000024753 0.000031262 0.000021925 0.000001506 0.000019275 0.000013532 0.000005299 -0.001414633 0.002352737 -0.003272354 0.006588080 -0.015641397 -0.013627869 -0.001786029 0.003742724 0.004188783 -0.000850378 0.000604725 -0.001648578 -0.000125442 -0.000154369 -0.000102189 0.000242649 -0.000283360 -0.000205849 -0.010518501 0.012384231 -0.000776860 0.038086030 0.004479664 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 2.1817 2.2396 2.2675 2.2474 2.2499 2.2553 2.2565 2.2589 2.2714 2.2668 2.2655 2.2808 2.2776 2.2761 2.2793 2.2693 2.2765 2.2771 2.2765 2.2756 2.2745 2.2724 2.2733 2.2739 2.2739 2.2740 2.2740 2.2740 2.2739 2.2738 2.2738 2.2739 2.2739 2.2739 2.2739 2.2739 2.2739 open 1 1 1 -2984.30683601223 -2984.30684428029 -0.000008268057 -2984.30684492754 -0.000000647252 -2984.30684496023 -0.000000032685 -2984.30684496326 -0.000000003030 -2984.30684496467 -0.000000001418 -2984.30684496523 -0.000000000560 -2984.30684496587 -0.000000000636 -2984.30684496660 -0.000000000728 -2984.30684496742 -0.000000000818 -2984.30684496793 -0.000000000519 -2984.30684496838 -0.000000000446 -2984.30684496857 -0.000000000192 -2984.30684496875 -0.000000000182 -2984.30684496889 -0.000000000134 -2984.30684496896 -0.000000000067 -2984.30684496922 -0.000000000264 -2984.30684496930 -0.000000000081 -2984.30684496936 -0.000000000056 -2984.30684496941 -0.000000000053 -2984.30684496951 -0.000000000099 -2984.30684496943 0.000000000078 -2984.30684496944 -0.000000000007 -2984.30684496951 -0.000000000068 -2984.30684497 24 2.2739 2.966002070647e+03 -1.573282597907e+04 5.414463992766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9829481901 LenY= 9829030989 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. 2.2739 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.10137 -0.00150 0.00102 0.00025 0.00162 -0.00013 0.06685 0.00009 0.00011 0.00035 -0.00106 -0.00070 0.01106 0.00051 0.00000 0.00110 0.00107 0.00027 0.00003 -0.00015 0.00011 0.00003 0.00007 0.00138 -0.00018 -0.00084 -0.00100 0.04519 0.00921 0.00034 -0.00025 -0.00030 0.00388 -0.00019 -0.00004 -0.00019 0.14082 -0.00754 0.00591 -0.00058 -0.00056 -0.03507 0.00073 -0.00161 -0.00011 0.00004 0.00003 0.00028 -0.00001 -0.00026 -0.00004 -0.00001 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5.90291863e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2262 1.4661 0.0150 2.6656 -170.7078 -161.2678 -193.2698 -6.4709 6.3737 6.6825 4.3740 13.8139 -18.1880 -6.4709 6.3737 6.6825 -321.1241 860.1548 401.4437 -134.4732 311.6523 136.0112 -109.2928 214.6284 72.1362 22.0164 -8982.2783 -10223.3841 -5811.7075 92.6937 737.9413 331.8859 -2384.3506 733.9887 -2130.5893 -3126.7636 -2483.8432 -2358.5120 -700.6443 186.2035 -5.6304 0 -2984.306845 2.273877 0. 2.003664 2.225E-9 4.916E-6 3.2519815,10.2703305,-13.5223121,-4.8109418,4.7387122,4.9682725 C01 [X(C27H25Co1F3N2O2)] -0.3903107 3.0827771 1.1061778 0.000002134 -0.000005838 0.000003629 0.000001016 0.000002680 -0.000005544 0.000002875 0.000003958 -0.000006086 0.000001968 0.000002258 -0.000009919 0.000003699 0.000000994 -0.000009012 0.000004286 0.000002139 -0.000006964 -0.000000968 0.000000130 -0.000008415 0.000000187 0.000002656 -0.000008470 0.000003594 0.000000914 -0.000012051 0.000002113 -0.000000183 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0.000001136 0.000005351 -0.000002286 0.000000686 -0.000002595 0.000002057 -0.000002439 -0.000003880 0.000006471 0.000000675 -0.000006441 0.000009043 -0.000000242 -0.000005162 0.000004320 -0.000001826 -0.000009618 -0.000000594 -0.000000794 -0.000003500 0.000009875 -0.000001532 -0.000008853 0.000009189 -0.000000627 -0.000004964 0.000004269 -0.000000282 -0.000009963 0.000008146 -0.000001158 -0.000010853 0.000005496 -0.000000957 -0.000005920 0.000006979 -0.000001989 -0.000003599 0.000002507 -0.000001635 -0.000009593 0.000008017 -0.000000403 -0.000011950 0.000009756 -0.000001132 -0.000004945 0.000007515 -0.000001118 -0.000009609 0.000009222 0.000005065 -0.000010662 0.000006861 -0.000010260 0.000011036 0.000002222 0.000000267 0.000002044 -0.000001249 -0.000000688 0.000000386 0.000007025 -0.000000287 -0.000001028 0.000003019 -0.000001444 0.000004466 0.000004751 0.000004530 0.000002035 -0.000011367 500.22950959999963 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Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.6747,-.3563,-.197;-.9558,.9099,-.2592;-1.9553,1.8797,-.2556;-1.5893,3.2191,-.3734;-.2448,3.5531,-.4942;.694,2.5268,-.4911;.3391,1.2479,-.3737;-3.0059,1.6091,-.1599;.0801,4.5895,-.5903;1.7626,2.7306,-.5882;-1.2198,-.5486,-.13;-2.5034,-1.0709,-.0036;-.138,-1.3551,-.1308;-2.6587,-2.4473,.1363;-3.3751,-.4172,-.0113;-.292,-2.6717,.0151;-1.5402,-3.2678,.1534;.6122,-3.2805,.0166;-1.6153,-4.3486,.269;-4.0547,-3.0196,.2491;-4.7091,-2.9082,-.9107;-4.0434,-4.3085,.5821;-4.769,-2.3688,1.1705;3.5717,1.1851,1.9244;4.2024,1.7356,2.6222;2.5218,.4131,2.4707;3.9073,1.2576,.5653;3.2823,.6768,-.3844;2.3359,.3785,3.9622;3.0048,1.0689,4.4903;1.2897,.6207,4.2023;2.5223,-.6472,4.3181;5.0953,2.07,.1347;4.7647,2.8438,-.5754;5.6078,2.5467,.9789;5.8017,1.4177,-.4013;1.7159,-.2916,1.7974;1.8673,-1.7493,-2.4722;4.5934,-3.663,-2.3402;5.1076,-4.4951,-2.8285;5.1864,-3.0314,-1.6741;3.2901,-3.4171,-2.5558;2.4777,-4.214,-3.5202;3.0557,-4.7911,-4.6622;1.1035,-4.4002,-3.3036;2.2877,-5.5458,-5.5464;4.1161,-4.6324,-4.8721;.3345,-5.1557,-4.1879;.6303,-3.9576,-2.4239;.9241,-5.733,-5.3123;2.7562,-5.9824,-6.4317;-.7322,-5.2935,-3.9951;.3222,-6.3214,-6.0088;2.5758,-2.3206,-1.8528;2.6851,-1.9997,-.565;3.4313,-2.5704,.5817;3.8496,-3.554,.3129;4.2609,-1.9106,.8823;2.773,-2.6913,1.455;-2.3571,3.995,-.3706;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_iso_T_opt1.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 R58 R59 R60 R61 R62 R63 R64 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 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 55 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 54 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.0949 2.0707 1.9201 1.9959 1.9639 1.3927 1.3431 1.4879 1.3935 1.0891 1.3906 1.0916 1.3909 1.0904 1.3324 1.0922 1.3915 1.3494 1.3922 1.0896 1.3336 1.3874 1.513 1.3902 1.09 1.0895 1.3363 1.3313 1.3351 1.0899 1.413 1.4018 1.5035 1.2647 1.2767 1.5023 1.0968 1.1004 1.1015 1.101 1.0966 1.1008 1.101 1.0933 1.0928 1.3437 1.4916 1.4855 1.4041 1.4035 1.3933 1.0926 1.3943 1.0925 1.3961 1.0927 1.3947 1.0927 1.0926 1.3316 1.4824 1.1022 1.1018 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A106 A107 A108 A109 7 7 7 13 13 28 28 37 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 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 38 38 42 1 1 54 55 55 55 57 57 58 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 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 55 37 55 55 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 79.2758 96.5191 94.1652 90.1011 93.022 93.6021 90.0712 101.7566 121.1277 123.7114 115.1595 118.72 121.3003 119.9795 119.4856 119.8768 120.6376 118.3665 121.6083 120.0252 121.9154 121.4994 116.585 114.5064 124.933 120.3844 122.6522 116.3326 121.0134 118.8933 120.8098 120.2968 114.4285 125.5051 119.8306 119.7359 118.9775 121.282 122.5426 117.1161 120.3403 117.9732 122.1707 119.856 110.8262 112.1505 111.1449 107.5748 107.2386 107.6885 117.2922 117.1271 125.5196 119.2063 124.897 115.8831 125.4837 119.6881 114.8279 125.5944 112.8132 109.2066 108.7193 109.6528 109.107 107.1802 109.1155 112.5744 109.0618 109.3488 107.1681 109.4245 124.2764 117.1877 121.584 121.2259 122.2943 121.701 116.0021 121.413 120.2878 118.2988 120.7886 119.7444 119.457 120.9297 119.6388 119.4274 120.3029 119.6214 120.0724 120.1582 119.66 120.1818 119.5146 120.2214 120.2626 115.2249 118.1562 126.5905 109.9159 115.8618 134.1536 110.2451 111.0735 110.7969 108.3706 108.8195 107.4418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A110 A111 A112 A113 7 13 7 13 1 1 1 1 55 28 55 28 13 7 13 7 -1 -1 -2 -2 172.2979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.795 164.0011 183.426 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 28 28 37 37 7 7 37 37 55 55 7 37 55 7 13 28 55 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 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 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 38 38 42 42 1 1 1 54 54 54 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 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 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 39 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 55 55 55 55 55 55 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 37 55 55 55 55 55 55 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 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 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 55 55 55 55 56 56 56 56 56 56 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 26 54 56 54 56 54 56 4 8 4 8 1 6 1 6 12 13 12 13 5 60 5 60 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 43 54 43 54 44 45 44 45 38 55 38 55 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 1 56 1 56 57 58 59 57 58 59 4.8356 -179.9959 -178.5904 -3.422 -84.4773 90.6911 -4.4858 -178.8634 89.7343 -84.6432 -168.487 17.1355 87.1951 -7.4189 -109.2037 -88.8608 -168.1154 7.9531 98.7767 79.247 -103.3357 -96.3258 81.0916 169.9799 -12.6027 -0.021 -179.8156 179.5216 -0.2731 175.2031 -0.2058 -4.3765 -179.7853 0.5029 -179.005 -179.9297 0.5623 0.1592 -179.8667 179.9567 -0.0693 -0.0778 179.8819 179.9484 -0.0919 -0.1505 179.673 179.8892 -0.2873 -174.6087 0.2943 5.5596 -179.5374 -178.8671 1.0084 0.6183 -179.5062 3.5845 178.3094 -175.9321 -1.2072 0.2995 -178.9235 -179.5766 1.2003 174.9825 -5.3792 0.8845 -179.4773 -0.6121 179.4801 178.5926 -1.3152 69.4397 -170.3185 -49.7091 -109.7709 10.4709 131.0803 0.0289 179.9388 -179.5981 0.3119 -0.5405 -179.1435 176.5263 -2.0767 179.8977 0.0776 2.8266 -176.9935 6.0209 128.2225 -115.1425 -175.2527 -53.051 63.584 -4.6906 176.6648 3.6438 -176.5284 -121.3862 0.2037 121.852 58.7752 -179.6349 -57.9866 -3.0872 177.5338 176.3482 -3.0308 -30.3672 149.8434 149.045 -30.7444 139.5243 -42.4606 -39.8917 138.1234 179.2638 -1.8943 -0.9428 177.8992 -179.2372 0.0236 0.967 -179.7723 0.3857 179.7211 -178.4596 0.8758 -0.4322 179.5438 -179.6946 0.2814 0.1716 179.7348 -179.1608 0.4024 -0.1488 -179.7118 179.8753 0.3124 -8.1219 175.1178 173.9147 -2.8455 172.3862 -67.474 51.864 -10.9989 109.1408 -131.5212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00041 0.00051 0.00112 0.00202 0.00223 0.00395 0.00477 0.00558 0.00676 0.00778 0.01039 0.01044 0.01151 0.01402 0.01648 0.01700 0.01725 0.01736 0.01772 0.01801 0.01842 0.01888 0.01942 0.02041 0.02151 0.02305 0.02350 0.02400 0.02412 0.02416 0.02491 0.02505 0.02547 0.02614 0.02643 0.02669 0.02788 0.02814 0.02970 0.02993 0.03056 0.03077 0.03110 0.03145 0.03163 0.03258 0.03407 0.04113 0.04586 0.04882 0.05119 0.05174 0.05291 0.05328 0.05459 0.05465 0.05743 0.07054 0.07485 0.07947 0.09929 0.10302 0.10679 0.10760 0.11168 0.11315 0.11417 0.11700 0.11767 0.11864 0.11916 0.11942 0.12001 0.12070 0.12086 0.12116 0.12133 0.12512 0.12627 0.12746 0.13018 0.13067 0.13348 0.13559 0.13590 0.13810 0.13853 0.14078 0.14259 0.14363 0.14699 0.16549 0.16790 0.17879 0.18168 0.18666 0.19271 0.19465 0.19595 0.19767 0.19859 0.20038 0.20059 0.20505 0.20830 0.21725 0.22157 0.22588 0.23871 0.24262 0.24451 0.26248 0.26897 0.27149 0.28529 0.29543 0.30968 0.31325 0.32033 0.32504 0.32993 0.34158 0.34333 0.34479 0.34539 0.34564 0.34653 0.34663 0.34710 0.35097 0.35192 0.35485 0.35574 0.36305 0.36361 0.36438 0.36548 0.36640 0.36786 0.36834 0.37091 0.37119 0.37130 0.37176 0.37313 0.37417 0.37492 0.37694 0.38357 0.38991 0.39443 0.40156 0.42148 0.43052 0.43797 0.44189 0.44558 0.45466 0.46328 0.48791 0.49007 0.49737 0.50155 0.51766 0.52356 0.52470 0.56508 0.56759 0.56944 0.58415 0.62403 0.64467 0.68017 Angle between quadratic step and forces= 78.54 degrees. 1 2 3 0.00125397 0.00000139 0.00000000 0.00000126 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 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 A112 A113 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 3.95881 3.91309 3.62845 3.77165 3.71124 2.63180 2.53812 2.81164 2.63333 2.05804 2.62781 2.06284 2.62849 2.06050 2.51789 2.06400 2.62954 2.54998 2.63079 2.05910 2.52010 2.62178 2.85906 2.62703 2.05982 2.05888 2.52524 2.51585 2.52302 2.05952 2.67019 2.64907 2.84116 2.38989 2.41260 2.83892 2.07269 2.07937 2.08161 2.08061 2.07236 2.08025 2.08054 2.06609 2.06504 2.53926 2.81880 2.80724 2.65335 2.65229 2.63293 2.06464 2.63493 2.06460 2.63822 2.06487 2.63559 2.06483 2.06466 2.51645 2.80124 2.08276 2.08211 2.07931 1.38362 1.68458 1.64349 1.57256 1.62354 1.63367 1.57204 1.77599 2.11408 2.15917 2.00991 2.07205 2.11709 2.09404 2.08542 2.09225 2.10552 2.06588 2.12247 2.09483 2.12782 2.12057 2.03479 1.99851 2.18049 2.10110 2.14068 2.03039 2.11208 2.07508 2.10853 2.09957 1.99715 2.19048 2.09144 2.08978 2.07655 2.11677 2.13877 2.04406 2.10033 2.05902 2.13228 2.09188 1.93428 1.95739 1.93985 1.87753 1.87167 1.87952 2.04714 2.04425 2.19073 2.08054 2.17986 2.02254 2.19010 2.08895 2.00413 2.19204 1.96896 1.90601 1.89751 1.91380 1.90428 1.87065 1.90442 1.96479 1.90349 1.90850 1.87044 1.90982 2.16903 2.04531 2.12204 2.11579 2.13444 2.12408 2.02462 2.11906 2.09942 2.06470 2.10816 2.08993 2.08492 2.11062 2.08809 2.08440 2.09968 2.08779 2.09566 2.09716 2.08846 2.09757 2.08592 2.09826 2.09898 2.01105 2.06222 2.20942 1.91839 2.02217 2.34142 1.92414 1.93860 1.93377 1.89142 1.89926 1.87521 3.00716 3.06820 2.86236 3.20139 0.08440 -3.14152 -3.11699 -0.05972 -1.47441 1.58286 -0.07829 -3.12175 1.56616 -1.47730 -2.94065 0.29907 1.52184 -0.12948 -1.90596 -1.55091 -2.93417 0.13881 1.72398 1.38312 -1.80355 -1.68120 1.41531 2.96671 -0.21996 -0.00037 -3.13837 3.13324 -0.00477 3.05787 -0.00359 -0.07638 -3.13785 0.00878 -3.12423 -3.14037 0.00981 0.00278 -3.13927 3.14084 -0.00121 -0.00136 3.13953 3.14069 -0.00160 -0.00263 3.13589 3.13966 -0.00501 -3.04750 0.00514 0.09703 -3.13352 -3.12182 0.01760 0.01079 -3.13297 0.06256 3.11209 -3.07059 -0.02107 0.00523 -3.12280 -3.13420 0.02095 3.05402 -0.09389 0.01544 -3.13247 -0.01068 3.13252 3.11703 -0.02295 1.21195 -2.97262 -0.86759 -1.91586 0.18275 2.28778 0.00050 3.14053 -3.13458 0.00544 -0.00943 -3.12664 3.08096 -0.03625 3.13981 0.00135 0.04933 -3.08912 0.10508 2.23790 -2.00962 -3.05874 -0.92592 1.10975 -0.08187 3.08338 0.06360 -3.08100 -2.11859 0.00356 2.12672 1.02582 -3.13522 -1.01206 -0.05388 3.09855 3.07786 -0.05290 -0.53001 2.61526 2.60133 -0.53659 2.43516 -0.74108 -0.69624 2.41071 3.12874 -0.03306 -0.01646 3.10493 -3.12828 0.00041 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-1.17899 0.90388 -0.19310 1.90366 -2.29666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.006225 0.001254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074446e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T 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 -0.0533625644 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.1034121 0.0955383 0.0604681 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= 655 655 655 655 655 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2984.30684496940 -2984.30684497 1 2.2739 2.966002070602e+03 -1.573282597872e+04 5.414463992460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9829481901 LenY= 9829030989 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. 2.2739 Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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. 18469 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 9830400000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. 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= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.34D-13 1.00D-09 XBig12= 3.84D+02 5.58D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.34D-13 1.00D-09 XBig12= 3.65D+01 7.11D-01. 180 vectors produced by pass 2 Test12= 1.34D-13 1.00D-09 XBig12= 1.39D+00 1.76D-01. 180 vectors produced by pass 3 Test12= 1.34D-13 1.00D-09 XBig12= 2.68D-02 2.12D-02. 180 vectors produced by pass 4 Test12= 1.34D-13 1.00D-09 XBig12= 4.58D-04 2.37D-03. 180 vectors produced by pass 5 Test12= 1.34D-13 1.00D-09 XBig12= 6.41D-06 2.40D-04. 180 vectors produced by pass 6 Test12= 1.34D-13 1.00D-09 XBig12= 7.04D-08 1.91D-05. 130 vectors produced by pass 7 Test12= 1.34D-13 1.00D-09 XBig12= 7.24D-10 1.67D-06. 29 vectors produced by pass 8 Test12= 1.34D-13 1.00D-09 XBig12= 6.48D-12 1.45D-07. 3 vectors produced by pass 9 Test12= 1.34D-13 1.00D-09 XBig12= 6.74D-14 1.91D-08. 2 vectors produced by pass 10 Test12= 1.34D-13 1.00D-09 XBig12= 8.23D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1424 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 488.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.525 14.710 527.917 -15.078 69.353 401.109 406.093 14.133 380.114 -9.113 29.622 311.210 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.10137 -0.00150 0.00102 0.00025 0.00162 -0.00013 0.06685 0.00009 0.00011 0.00035 -0.00106 -0.00070 0.01106 0.00051 0.00000 0.00110 0.00107 0.00027 0.00003 -0.00015 0.00011 0.00003 0.00007 0.00138 -0.00018 -0.00084 -0.00101 0.04519 0.00921 0.00034 -0.00025 -0.00030 0.00388 -0.00019 -0.00004 -0.00019 0.14082 -0.00754 0.00591 -0.00058 -0.00056 -0.03507 0.00073 -0.00161 -0.00011 0.00004 0.00003 0.00028 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4115 16.6908 20.2410 25.5563 27.9579 34.9369 38.7108 51.4906 57.1326 62.7348 71.6558 83.0967 83.7829 97.2606 104.3985 112.0928 134.6046 136.0536 143.8446 152.8663 160.2062 166.5591 171.9530 192.8247 198.3457 226.2788 242.8600 252.8429 259.0521 264.5198 270.7502 292.3631 307.1816 323.9317 341.4640 353.2383 395.4015 403.1266 408.2838 424.3329 426.6526 435.2453 447.2315 449.9988 460.3601 502.5185 507.5129 510.3721 526.0244 561.7677 580.5533 584.2133 598.1838 603.4674 634.8764 662.5844 677.9585 685.4276 686.3753 687.0923 690.6617 701.4216 714.7572 729.7445 772.5279 776.8286 780.2919 798.6100 801.6517 820.1188 832.7845 868.7284 873.9733 880.5102 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AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.6747,-.3563,-.197;-.9558,.9099,-.2592;-1.9553,1.8797,-.2556;-1.5893,3.2191,-.3734;-.2448,3.5531,-.4942;.694,2.5268,-.4911;.3391,1.2479,-.3737;-3.0059,1.6091,-.1599;.0801,4.5895,-.5903;1.7626,2.7306,-.5882;-1.2198,-.5486,-.13;-2.5034,-1.0709,-.0036;-.138,-1.3551,-.1308;-2.6587,-2.4473,.1363;-3.3751,-.4172,-.0113;-.292,-2.6717,.0151;-1.5402,-3.2678,.1534;.6122,-3.2805,.0166;-1.6153,-4.3486,.269;-4.0547,-3.0196,.2491;-4.7091,-2.9082,-.9107;-4.0434,-4.3085,.5821;-4.769,-2.3688,1.1705;3.5717,1.1851,1.9244;4.2024,1.7356,2.6222;2.5218,.4131,2.4707;3.9073,1.2576,.5653;3.2823,.6768,-.3844;2.3359,.3785,3.9622;3.0048,1.0689,4.4903;1.2897,.6207,4.2023;2.5223,-.6472,4.3181;5.0953,2.07,.1347;4.7647,2.8438,-.5754;5.6078,2.5467,.9789;5.8017,1.4177,-.4013;1.7159,-.2916,1.7974;1.8673,-1.7493,-2.4722;4.5934,-3.663,-2.3402;5.1076,-4.4951,-2.8285;5.1864,-3.0314,-1.6741;3.2901,-3.4171,-2.5558;2.4777,-4.214,-3.5202;3.0557,-4.7911,-4.6622;1.1035,-4.4002,-3.3036;2.2877,-5.5458,-5.5464;4.1161,-4.6324,-4.8721;.3345,-5.1557,-4.1879;.6303,-3.9576,-2.4239;.9241,-5.733,-5.3123;2.7562,-5.9824,-6.4317;-.7322,-5.2935,-3.9951;.3222,-6.3214,-6.0088;2.5758,-2.3206,-1.8528;2.6851,-1.9997,-.565;3.4313,-2.5704,.5817;3.8496,-3.554,.3129;4.2609,-1.9106,.8823;2.773,-2.6913,1.455;-2.3571,3.995,-.3706;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_iso_T_opt1.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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_iso_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T 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 -0.0533625644 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1034121 0.0955383 0.0604681 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= 1602 1602 1602 1602 1602 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2985.44501536294 -2985.54395606142 -0.098940698478 -2986.25371510308 -0.709759041664 -2986.25581008831 -0.002094985225 -2986.25607612683 -0.000266038522 -2986.25624361895 -0.000167492117 -2986.25631003999 -0.000066421039 -2986.25631380652 -0.000003766530 -2986.25631555020 -0.000001743680 -2986.25631658563 -0.000001035432 -2986.25631801732 -0.000001431695 -2986.25632004919 -0.000002031864 -2986.25632173579 -0.000001686607 -2986.25632308567 -0.000001349879 -2986.25632457367 -0.000001487992 -2986.25632651772 -0.000001944057 -2986.25632780148 -0.000001283763 -2986.25632872554 -0.000000924051 -2986.25632915872 -0.000000433185 -2986.25632937834 -0.000000219618 -2986.25632953560 -0.000000157261 -2986.25632962056 -0.000000084964 -2986.25632965387 -0.000000033308 -2986.25632966467 -0.000000010794 -2986.25632966967 -0.000000005002 -2986.25632967249 -0.000000002821 -2986.25632967428 -0.000000001793 -2986.25632967570 -0.000000001416 -2986.25632967682 -0.000000001119 -2986.25632967760 -0.000000000785 -2986.25632967879 -0.000000001191 -2986.25632968031 -0.000000001516 -2986.25632968 33 2.2667 2.975966506896e+03 -1.574700517818e+04 5.416729270915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 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. 2.2667 -2986.25632968229 -2986.25632968 2.2667 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.08196 -0.00121 0.00071 0.00015 0.00132 -0.00010 0.05178 0.00011 0.00013 0.00034 -0.00123 -0.00050 0.00667 0.00016 -0.00002 0.00086 0.00097 0.00030 0.00003 -0.00011 0.00006 0.00002 0.00004 -0.00004 -0.00018 0.00010 -0.00012 0.03013 0.00737 0.00040 -0.00028 -0.00034 0.00301 -0.00021 -0.00005 -0.00022 0.10340 -0.00778 0.00269 -0.00059 -0.00053 -0.02530 0.00010 -0.00115 0.00005 -0.00009 0.00003 0.00013 -0.00002 -0.00005 -0.00004 -0.00001 0.00002 -0.00006 -0.10977 -0.00682 -0.01115 -0.00085 -0.00351 -0.00003 43.35356 -0.67773 0.39671 0.08305 0.73977 -0.05871 8.36495 0.23807 0.29248 0.76457 -0.68863 -0.28249 1.07759 0.08905 -0.04177 0.48067 0.54533 0.66194 0.06313 -0.06102 0.13452 0.04725 0.09107 -0.02164 -0.40806 0.05762 -0.06609 -9.13099 4.14385 0.89964 -0.62166 -0.76543 1.68925 -0.47611 -0.11204 -0.49205 -31.33956 -17.39654 1.51478 -1.32194 -1.17592 -14.21973 0.05679 -0.64447 0.03002 -0.05179 0.06754 0.07505 -0.04888 -0.02764 -0.09176 -0.01500 0.05472 -0.03492 -61.70012 -3.83607 -24.92782 -1.89349 -7.84156 -0.06109 15.46963 -0.24183 0.14155 0.02963 0.26397 -0.02095 2.98482 0.08495 0.10436 0.27282 -0.24572 -0.10080 0.38451 0.03177 -0.01491 0.17152 0.19459 0.23620 0.02253 -0.02177 0.04800 0.01686 0.03250 -0.00772 -0.14561 0.02056 -0.02358 -3.25816 1.47863 0.32101 -0.22182 -0.27312 0.60277 -0.16989 -0.03998 -0.17558 -11.18274 -6.20752 0.54051 -0.47170 -0.41960 -5.07395 0.02026 -0.22996 0.01071 -0.01848 0.02410 0.02678 -0.01744 -0.00986 -0.03274 -0.00535 0.01953 -0.01246 -22.01614 -1.36881 -8.89487 -0.67564 -2.79806 -0.02180 14.46119 -0.22607 0.13233 0.02770 0.24676 -0.01958 2.79025 0.07941 0.09756 0.25503 -0.22970 -0.09423 0.35944 0.02970 -0.01393 0.16033 0.18190 0.22080 0.02106 -0.02036 0.04487 0.01576 0.03038 -0.00722 -0.13611 0.01922 -0.02205 -3.04577 1.38224 0.30009 -0.20736 -0.25532 0.56347 -0.15881 -0.03737 -0.16413 -10.45375 -5.80286 0.50528 -0.44095 -0.39224 -4.74319 0.01894 -0.21497 0.01001 -0.01728 0.02253 0.02504 -0.01630 -0.00922 -0.03061 -0.00500 0.01825 -0.01165 -20.58094 -1.27958 -8.31502 -0.63160 -2.61566 -0.02038 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 0.515282 0.020691 0.005274 0.000532 -0.001319 -0.010294 0.018620 0.004101 -0.001713 -0.010359 0.022090 0.007328 0.035478 0.002273 0.004870 -0.003372 0.002843 -0.010171 -0.000024 0.001616 0.001990 0.000763 0.001833 -0.000099 0.000677 -0.010870 0.006151 0.105989 -0.008202 -0.001908 -0.003368 -0.003432 0.004312 0.001905 0.002419 0.006039 -0.107594 -0.011980 -0.010801 -0.001065 -0.000576 0.014500 -0.001934 0.000797 -0.001739 -0.000923 -0.000575 -0.001396 -0.003441 0.000146 -0.000412 -0.000690 -0.000396 0.018902 -0.031924 -0.007654 0.001793 0.005977 -0.001722 0.000647 -2.270822 -0.006141 -0.001042 0.001249 0.006393 0.020893 0.041401 -0.001545 0.004127 0.020850 -0.010980 -0.002719 -0.003093 -0.002388 -0.002451 0.009811 0.002258 0.017242 0.002026 -0.000475 -0.000809 0.000068 -0.000849 0.002104 -0.001577 -0.012814 -0.005224 -0.066535 -0.008553 -0.002175 -0.003853 -0.003250 0.000163 0.001675 -0.000346 -0.002710 -0.189418 0.002323 0.003511 0.001777 0.001652 -0.012623 0.003367 0.000000 0.001824 0.000758 0.000434 0.001433 0.004258 -0.000601 0.000223 0.000772 0.000262 0.034926 -0.151573 0.011521 0.002010 0.000502 0.013049 0.000967 1.755540 -0.014550 -0.004232 -0.001781 -0.005074 -0.010599 -0.060022 -0.002557 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0 0 0 0 0 0 0 500.22950959999963 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chk=3_iso_T_opt1.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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_iso_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T 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 0.1034121 0.0955383 0.0604681 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= 1602 1602 1602 1602 1602 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2986.43692388967 -2986.46313599235 -0.026212102675 -2986.43289378089 0.030242211462 -2986.41235129066 0.020542490223 -2986.48957829017 -0.077226999503 -2986.49148913495 -0.001910844786 -2986.49244720586 -0.000958070907 -2986.49263482954 -0.000187623686 -2986.49285596466 -0.000221135118 -2986.49314663935 -0.000290674683 -2986.49324255548 -0.000095916132 -2986.49329220846 -0.000049652986 -2986.49335849375 -0.000066285284 -2986.49341529234 -0.000056798596 -2986.49343184292 -0.000016550576 -2986.49333091644 0.000100926482 -2986.49313137917 0.000199537265 -2986.49314678960 -0.000015410431 -2986.49324063237 -0.000093842765 -2986.49317651445 0.000064117920 -2986.49313918553 0.000037328917 -2986.49329607512 -0.000156889593 -2986.49316549881 0.000130576319 -2986.49312169899 0.000043799818 -2986.49322653598 -0.000104836996 -2986.49318560501 0.000040930974 -2986.49310813561 0.000077469399 -2986.49316248250 -0.000054346887 -2986.49320210530 -0.000039622805 -2986.49313189146 0.000070213846 -2986.49313653680 -0.000004645345 -2986.49314915568 -0.000012618876 -2986.49314916 33 2.0877 2.977676640450e+03 -1.574951425326e+04 5.417238030400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 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. 2.0877 -2986.49313502145 -2986.49370530318 -2986.49383533388 -2986.49388653030 -2986.49420170783 -2986.49422996601 -2986.49422998519 -0.000570281738 -0.000130030696 -0.000051196423 -0.000315177530 -0.000028258177 -0.000000019184 -2986.49422999 2.0842 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.68720 -0.00053 0.00036 0.00087 0.00045 -0.00008 0.03730 0.00009 0.00018 0.00018 -0.00118 -0.00020 -0.01060 -0.00075 -0.00020 -0.00035 0.00061 0.00012 -0.00012 0.00028 -0.00021 0.00003 -0.00016 0.00468 -0.00084 -0.00751 -0.00357 0.01938 0.01201 0.00074 -0.00055 -0.00062 0.00141 -0.00022 -0.00034 -0.00026 0.11062 -0.00141 0.00032 -0.00019 -0.00012 -0.00535 -0.00050 -0.00040 -0.00003 -0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.01066 -0.05539 0.00267 -0.00286 -0.00027 -0.00109 -0.00011 363.50119 -0.29524 0.20422 0.48920 0.25252 -0.04228 6.02604 0.19686 0.39922 0.39549 -0.66075 -0.11200 -1.71318 -0.42390 -0.45416 -0.19465 0.34312 0.27115 -0.27080 0.15931 -0.44882 0.05561 -0.33777 2.63277 -1.88778 -4.22129 -2.00565 -5.87421 6.74857 1.65625 -1.23184 -1.38700 0.79284 -0.50255 -0.75556 -0.58225 -33.52947 -3.14922 0.18136 -0.41486 -0.27408 -3.00463 -0.28282 -0.22333 -0.01656 -0.06254 0.00868 0.00282 -0.03473 -0.00797 -0.05371 0.00401 -0.00063 5.99459 -31.13570 1.50176 -6.39159 -0.60430 -2.42973 -0.25606 129.70626 -0.10535 0.07287 0.17456 0.09010 -0.01509 2.15024 0.07025 0.14245 0.14112 -0.23577 -0.03997 -0.61130 -0.15126 -0.16206 -0.06946 0.12243 0.09675 -0.09663 0.05685 -0.16015 0.01984 -0.12052 0.93944 -0.67361 -1.50626 -0.71567 -2.09607 2.40806 0.59099 -0.43955 -0.49492 0.28290 -0.17932 -0.26960 -0.20776 -11.96415 -1.12372 0.06471 -0.14803 -0.09780 -1.07213 -0.10092 -0.07969 -0.00591 -0.02232 0.00310 0.00101 -0.01239 -0.00284 -0.01917 0.00143 -0.00023 2.13902 -11.10999 0.53587 -2.28068 -0.21563 -0.86699 -0.09137 121.25094 -0.09848 0.06812 0.16318 0.08423 -0.01410 2.01007 0.06567 0.13316 0.13192 -0.22040 -0.03736 -0.57145 -0.14140 -0.15149 -0.06493 0.11445 0.09045 -0.09033 0.05314 -0.14971 0.01855 -0.11267 0.87820 -0.62969 -1.40807 -0.66901 -1.95943 2.25108 0.55246 -0.41090 -0.46265 0.26446 -0.16763 -0.25203 -0.19422 -11.18423 -1.05047 0.06049 -0.13838 -0.09142 -1.00224 -0.09434 -0.07449 -0.00552 -0.02086 0.00290 0.00094 -0.01158 -0.00266 -0.01792 0.00134 -0.00021 1.99958 -10.38575 0.50093 -2.13201 -0.20157 -0.81047 -0.08541 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 -1.606443 0.015976 0.005557 -0.002051 -0.000238 -0.010771 0.011095 0.003666 -0.001443 -0.009322 0.021871 0.004004 0.002776 0.006530 0.004461 0.004284 0.000182 -0.007080 0.000158 0.001592 0.000453 0.001039 0.000309 0.002527 0.000295 -0.010265 0.005089 0.084690 -0.011346 -0.001972 -0.002925 -0.004054 0.001843 0.001616 0.002322 0.004994 -0.182642 -0.014413 -0.000017 -0.000128 0.001365 0.001621 -0.001553 -0.000498 -0.002054 -0.000644 -0.000548 -0.000994 -0.003040 -0.000598 -0.000436 -0.000624 -0.000441 -0.005642 -0.006622 -0.002882 -0.000257 0.008093 -0.005536 0.000610 -1.228280 -0.007484 -0.000051 -0.001463 0.006534 0.015570 0.034215 -0.001345 0.003673 0.018462 -0.007060 -0.003632 0.002949 0.002111 -0.002409 0.008336 0.000508 0.014990 0.001627 -0.000372 0.000028 -0.000071 -0.000087 0.013170 -0.000888 -0.017467 -0.007885 -0.026601 -0.011293 -0.002019 -0.004134 -0.002895 0.000076 0.001508 -0.000004 -0.002034 -0.166442 -0.000579 0.000441 0.000818 0.000490 -0.000668 0.001558 0.000762 0.002068 0.000389 0.000280 0.000895 0.003883 0.000282 0.000184 0.000675 0.000262 0.020015 -0.032579 0.009069 0.004604 -0.001774 0.009859 0.000876 2.834723 -0.008492 -0.005507 0.003514 -0.006296 -0.004799 -0.045310 -0.002321 -0.002230 -0.009140 -0.014812 -0.000372 -0.005725 -0.008642 -0.002052 -0.012620 -0.000690 -0.007910 -0.001785 -0.001220 -0.000481 -0.000967 -0.000222 -0.015697 0.000593 0.027731 0.002796 -0.058089 0.022639 0.003991 0.007060 0.006949 -0.001919 -0.003124 -0.002318 -0.002960 0.349085 0.014991 -0.000424 -0.000690 -0.001855 -0.000953 -0.000004 -0.000264 -0.000014 0.000255 0.000269 0.000100 -0.000843 0.000315 0.000252 -0.000051 0.000178 -0.014372 0.039201 -0.006187 -0.004347 -0.006320 -0.004324 -0.001486 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 -1.131141 -0.012681 -0.005874 -0.004308 -0.005295 -0.008174 -0.075837 -0.002239 -0.001851 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0.027465 0.004423 0.000162 0.005195 0.005212 0.000221 0.042718 0.001723 -0.000670 0.000298 -0.000852 -0.007930 -0.000870 -0.000083 -0.000512 -0.003821 0.000980 0.000240 -0.003135 -0.001660 -0.000028 -0.003785 0.000674 -0.001510 -0.000330 -0.000179 0.000052 -0.000340 -0.000168 -0.002259 0.004867 0.018661 0.005674 0.017547 0.002992 0.002370 0.002890 -0.001907 -0.000123 -0.000512 0.000585 -0.000377 -0.056489 0.022721 0.001663 0.001062 0.001492 -0.001049 0.001716 0.001350 0.002979 0.000781 0.001125 0.001480 0.004085 0.001067 0.000659 0.001183 0.000679 0.012030 -0.029907 -0.006609 -0.000890 -0.004070 -0.010694 -0.000187 0.7782 0.6112 -0.1444 -0.5888 0.79 0.171 0.2186 -0.048 0.9746 -2.6786 -0.3761 3.0546 -338.247 -47.489 385.736 -120.695 -16.945 137.64 -112.827 -15.841 128.668 1 Co 59 0.3921 0.7808 -0.4864 0.0989 0.4899 0.8662 0.9146 -0.3877 0.1148 -0.0149 -0.007 0.0219 -2.003 -0.939 2.942 -0.715 -0.335 1.05 -0.668 -0.313 0.981 2 C 13 0.004 0.1243 0.9922 0.537 0.8368 -0.107 0.8436 -0.5332 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-2425.7059 757.6733 -2183.4836 -3174.4311 -2504.0792 -2409.3005 -725.3552 208.3836 17.2046 GINC-NODO02 AIMARA 2025-11-26T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-2986.49423 S2=2.084237 S2-1=0. S2A=2.001617 RMSD=4.311e-10 Dipole=-0.3554154,3.4345668,1.3075385 Quadrupole=2.9362297,9.5909411,-12.5271708,-3.6101858,6.3660644,4.1925759 PG=C01 [X(C27H25Co1F3N2O2)] 0 1.6747370512 -0.3563167909 -0.1969899895 0 -0.955771803 0.9099453028 -0.2591505073 0 -1.9553326805 1.8797083468 -0.2556220873 0 -1.5892642543 3.2190952107 -0.3734007149 0 -0.2448153522 3.5531229914 -0.4941539851 0 0.6939704601 2.5267780346 -0.4911450119 0 0.3390785308 1.2478791109 -0.3737313294 0 -3.005886336 1.6090717459 -0.1598941985 0 0.0801471135 4.5894984479 -0.5902528081 0 1.7626129156 2.7305699152 -0.5881895702 0 -1.2198133759 -0.5485817427 -0.1299625801 0 -2.5033564849 -1.0708810609 -0.0035618678 0 -0.1379745062 -1.3551078154 -0.1308423714 0 -2.6587502455 -2.4472530645 0.1362521292 0 -3.3751307503 -0.4172415809 -0.0112787084 0 -0.2919632258 -2.6717038417 0.0150982532 0 -1.5401847939 -3.2678353969 0.1534007878 0 0.6121772874 -3.2805097327 0.0166400551 0 -1.615282252 -4.3485878451 0.2690386281 0 -4.0547261758 -3.0195598711 0.2491073916 0 -4.7090585491 -2.9081842663 -0.9106923309 0 -4.0433975577 -4.3085228622 0.5821090218 0 -4.7690027454 -2.3688078663 1.1704554132 0 3.5716630355 1.1850718783 1.9244442384 0 4.2024283884 1.7356253454 2.6221581362 0 2.5218086364 0.4130640197 2.4706922594 0 3.9073297464 1.2575916142 0.5653322257 0 3.282302124 0.6768172173 -0.3843982387 0 2.3358768835 0.378515033 3.9622304887 0 3.00484753 1.0689121329 4.4902863723 0 1.2896955795 0.6206774128 4.2023119502 0 2.5223403002 -0.6471590691 4.3180676162 0 5.0953322854 2.0700264485 0.1346512544 0 4.7646914636 2.8438257387 -0.5753719302 0 5.6077776467 2.5467060447 0.9789325718 0 5.8017391972 1.4177178519 -0.4013396121 0 1.7158931069 -0.2916259653 1.7974094477 0 1.8672684557 -1.7492815364 -2.4722243759 0 4.5933760746 -3.6629744703 -2.3401581122 0 5.1075856145 -4.4951057808 -2.8285338452 0 5.18638578 -3.0314105103 -1.6741107748 0 3.2900672422 -3.4170985992 -2.5558186107 0 2.4776554053 -4.2139872348 -3.5201595481 0 3.0557041689 -4.791123223 -4.6621940704 0 1.1034906365 -4.4001566642 -3.3035698175 0 2.287659931 -5.5458052996 -5.5463935234 0 4.1160869942 -4.6323788352 -4.8721306716 0 0.3344849879 -5.1557083779 -4.1878590451 0 0.630346691 -3.9575698654 -2.4238606275 0 0.9241344316 -5.7329568176 -5.312254429 0 2.7561766422 -5.9824423941 -6.4317125362 0 -0.7321873638 -5.2934654218 -3.9951293684 0 0.3222262171 -6.3213942038 -6.0087889847 0 2.5757578559 -2.3206285953 -1.8527525168 0 2.6850744032 -1.9997003795 -0.5649848811 0 3.4312906608 -2.5704153451 0.5816712155 0 3.849603729 -3.5540409187 0.3129117726 0 4.2609290846 -1.9106416105 0.8823021732 0 2.7729523408 -2.691290322 1.4549930348 0 -2.3571490469 3.9949508639 -0.3705996566 Gaussian 16 26-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 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 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.6747,-.3563,-.197;-.9558,.9099,-.2592;-1.9553,1.8797,-.2556;-1.5893,3.2191,-.3734;-.2448,3.5531,-.4942;.694,2.5268,-.4911;.3391,1.2479,-.3737;-3.0059,1.6091,-.1599;.0801,4.5895,-.5903;1.7626,2.7306,-.5882;-1.2198,-.5486,-.13;-2.5034,-1.0709,-.0036;-.138,-1.3551,-.1308;-2.6587,-2.4473,.1363;-3.3751,-.4172,-.0113;-.292,-2.6717,.0151;-1.5402,-3.2678,.1534;.6122,-3.2805,.0166;-1.6153,-4.3486,.269;-4.0547,-3.0196,.2491;-4.7091,-2.9082,-.9107;-4.0434,-4.3085,.5821;-4.769,-2.3688,1.1705;3.5717,1.1851,1.9244;4.2024,1.7356,2.6222;2.5218,.4131,2.4707;3.9073,1.2576,.5653;3.2823,.6768,-.3844;2.3359,.3785,3.9622;3.0048,1.0689,4.4903;1.2897,.6207,4.2023;2.5223,-.6472,4.3181;5.0953,2.07,.1347;4.7647,2.8438,-.5754;5.6078,2.5467,.9789;5.8017,1.4177,-.4013;1.7159,-.2916,1.7974;1.8673,-1.7493,-2.4722;4.5934,-3.663,-2.3402;5.1076,-4.4951,-2.8285;5.1864,-3.0314,-1.6741;3.2901,-3.4171,-2.5558;2.4777,-4.214,-3.5202;3.0557,-4.7911,-4.6622;1.1035,-4.4002,-3.3036;2.2877,-5.5458,-5.5464;4.1161,-4.6324,-4.8721;.3345,-5.1557,-4.1879;.6303,-3.9576,-2.4239;.9241,-5.733,-5.3123;2.7562,-5.9824,-6.4317;-.7322,-5.2935,-3.9951;.3222,-6.3214,-6.0088;2.5758,-2.3206,-1.8528;2.6851,-1.9997,-.565;3.4313,-2.5704,.5817;3.8496,-3.554,.3129;4.2609,-1.9106,.8823;2.773,-2.6913,1.455;-2.3571,3.995,-.3706;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_iso_T_opt1.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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_iso_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T 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 0.1034121 0.0955383 0.0604681 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= 1602 1602 1602 1602 1602 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2985.58484882153 -2985.63331671824 -0.048467896710 -2985.61240951124 0.020907207002 -2985.63601019144 -0.023600680194 -2985.63719539143 -0.001185199995 -2985.63739255694 -0.000197165511 -2985.63749837625 -0.000105819303 -2985.63759512328 -0.000096747031 -2985.63767506791 -0.000079944630 -2985.63771001590 -0.000034947991 -2985.63772680304 -0.000016787144 -2985.63773506124 -0.000008258195 -2985.63774057702 -0.000005515784 -2985.63774395235 -0.000003375326 -2985.63774680254 -0.000002850193 -2985.63774961902 -0.000002816483 -2985.63775155823 -0.000001939204 -2985.63775270367 -0.000001145447 -2985.63775310510 -0.000000401425 -2985.63775326047 -0.000000155374 -2985.63775329234 -0.000000031866 -2985.63775330173 -0.000000009390 -2985.63775330377 -0.000000002039 -2985.63775330470 -0.000000000930 -2985.63775330547 -0.000000000770 -2985.63775330591 -0.000000000447 -2985.63775330609 -0.000000000173 -2985.63775330629 -0.000000000206 -2985.63775330633 -0.000000000033 -2985.63775330635 -0.000000000019 -2985.63775330641 -0.000000000062 -2985.63775330636 0.000000000044 -2985.63775331 32 2.1699 2.975656322017e+03 -1.574699781141e+04 5.417597302837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 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. 2.1699 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.99328 -0.00074 0.00039 0.00084 0.00056 -0.00045 0.04419 0.00013 0.00014 0.00028 -0.00123 -0.00037 -0.00586 -0.00030 -0.00015 -0.00018 0.00083 0.00020 -0.00007 0.00010 -0.00008 0.00002 -0.00007 0.00033 -0.00034 -0.00414 -0.00216 0.01565 0.00938 0.00053 -0.00027 -0.00029 0.00194 -0.00010 -0.00021 -0.00012 0.10807 -0.00519 0.00271 -0.00049 -0.00048 -0.01531 0.00009 -0.00083 0.00017 -0.00005 0.00002 0.00012 -0.00000 -0.00009 -0.00004 -0.00000 0.00002 0.01503 -0.10099 0.00092 -0.00769 -0.00076 -0.00263 -0.00013 525.40122 -0.41773 0.21885 0.47384 0.31202 -0.25433 7.13933 0.28607 0.30747 0.62790 -0.69013 -0.20967 -0.94597 -0.17135 -0.33008 -0.10332 0.46840 0.43650 -0.16277 0.05866 -0.17881 0.05107 -0.15642 0.18600 -0.76950 -2.32853 -1.21281 -4.74420 5.26989 1.17845 -0.61074 -0.64441 1.08858 -0.23065 -0.47788 -0.25950 -32.75565 -11.59040 1.52130 -1.08475 -1.06862 -8.60450 0.05314 -0.46438 0.09497 -0.03090 0.05213 0.06964 -0.00011 -0.04828 -0.07895 -0.00764 0.05077 8.44735 -56.76704 0.51700 -17.19581 -1.69948 -5.88129 -0.29337 187.47622 -0.14906 0.07809 0.16908 0.11134 -0.09075 2.54749 0.10208 0.10971 0.22405 -0.24626 -0.07482 -0.33755 -0.06114 -0.11778 -0.03687 0.16714 0.15576 -0.05808 0.02093 -0.06380 0.01822 -0.05581 0.06637 -0.27458 -0.83088 -0.43276 -1.69285 1.88043 0.42050 -0.21793 -0.22994 0.38843 -0.08230 -0.17052 -0.09260 -11.68803 -4.13574 0.54284 -0.38707 -0.38131 -3.07030 0.01896 -0.16570 0.03389 -0.01103 0.01860 0.02485 -0.00004 -0.01723 -0.02817 -0.00273 0.01812 3.01422 -20.25589 0.18448 -6.13589 -0.60642 -2.09859 -0.10468 175.25498 -0.13934 0.07300 0.15805 0.10408 -0.08484 2.38143 0.09542 0.10256 0.20945 -0.23020 -0.06994 -0.31554 -0.05716 -0.11010 -0.03446 0.15624 0.14560 -0.05430 0.01957 -0.05965 0.01703 -0.05218 0.06204 -0.25668 -0.77672 -0.40455 -1.58249 1.75785 0.39309 -0.20372 -0.21495 0.36311 -0.07694 -0.15940 -0.08656 -10.92611 -3.86614 0.50745 -0.36183 -0.35645 -2.87015 0.01773 -0.15490 0.03168 -0.01031 0.01739 0.02323 -0.00004 -0.01611 -0.02634 -0.00255 0.01694 2.81773 -18.93545 0.17245 -5.73591 -0.56688 -1.96179 -0.09786 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 -1.919492 0.017230 0.006223 -0.002378 0.000132 -0.011793 0.016135 0.003847 -0.001519 -0.009871 0.022253 0.004740 0.009087 0.005023 0.004686 0.001256 0.000655 -0.009085 0.000000 0.001580 0.001015 0.000914 0.000916 0.002432 0.000473 -0.008868 0.007378 0.103877 -0.009714 -0.001930 -0.003139 -0.003785 0.002946 0.001776 0.002359 0.005288 -0.183866 -0.013500 -0.007624 -0.000746 0.000365 0.009216 -0.001821 0.000263 -0.001889 -0.000849 -0.000610 -0.001242 -0.003267 -0.000099 -0.000432 -0.000641 -0.000416 0.012328 -0.025797 -0.004515 0.000628 0.007254 -0.003744 0.000642 -1.120895 -0.008587 0.000314 -0.001707 0.007206 0.016252 0.036720 -0.001376 0.003850 0.019660 -0.008243 -0.003619 0.001080 0.000632 -0.002462 0.009426 0.000814 0.016326 0.001862 -0.000425 -0.000291 -0.000009 -0.000373 0.000518 -0.001396 -0.014140 -0.004780 -0.065540 -0.009729 -0.002021 -0.004010 -0.003012 -0.000069 0.001466 -0.000174 -0.002247 -0.165301 0.000967 0.002679 0.001477 0.000952 -0.005916 0.002536 0.000198 0.001848 0.000640 0.000364 0.001206 0.004166 -0.000320 0.000202 0.000725 0.000261 0.028658 -0.104248 0.007733 0.003144 -0.000668 0.011546 0.000961 3.040387 -0.008643 -0.006537 0.004085 -0.007338 -0.004458 -0.052856 -0.002471 -0.002331 -0.009789 -0.014009 -0.001122 -0.010167 -0.005655 -0.002224 -0.010682 -0.001469 -0.007241 -0.001862 -0.001155 -0.000724 -0.000905 -0.000542 -0.002950 0.000923 0.023008 -0.002598 -0.038337 0.019443 0.003951 0.007149 0.006797 -0.002876 -0.003242 -0.002185 -0.003041 0.349167 0.012533 0.004945 -0.000731 -0.001317 -0.003300 -0.000715 -0.000461 0.000041 0.000209 0.000246 0.000036 -0.000899 0.000419 0.000230 -0.000084 0.000155 -0.040986 0.130045 -0.003218 -0.003772 -0.006586 -0.007802 -0.001603 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 -1.495914 -0.012405 -0.006191 -0.004537 -0.005485 -0.008363 -0.085428 -0.002380 -0.001951 0.001871 0.006116 0.001747 0.029150 0.003210 0.000341 0.014638 0.005032 0.007110 0.002979 0.001372 0.000980 0.001243 0.001002 0.003781 0.003900 0.015966 0.019781 -0.004908 0.000147 0.001374 -0.000479 -0.000328 0.005120 0.005104 0.003345 0.003318 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0.000084 -0.000254 -0.000160 0.001310 0.003968 0.015750 0.004624 0.008299 0.002632 0.002297 0.002734 -0.001844 -0.000181 -0.000594 0.000722 -0.000285 -0.049352 0.022677 -0.009690 0.001188 0.001637 -0.003278 0.000654 0.001826 0.003954 0.000337 0.001127 0.001126 0.004166 0.001782 0.000638 0.001179 0.000650 -0.002482 -0.071023 0.000344 -0.000953 -0.004731 -0.009582 -0.000134 0.7989 0.5835 -0.1456 -0.5641 0.811 0.1552 0.2087 -0.0418 0.9771 -3.2019 -0.0552 3.2571 -404.336 -6.973 411.309 -144.277 -2.488 146.765 -134.872 -2.326 137.198 1 Co 59 0.369 0.8499 -0.3761 0.0716 0.3775 0.9232 0.9267 -0.3676 0.0784 -0.0145 -0.0079 0.0224 -1.949 -1.059 3.008 -0.695 -0.378 1.073 -0.65 -0.353 1.003 2 C 13 0.0228 0.0917 0.9955 0.5342 0.8406 -0.0896 0.8451 -0.5338 0.0298 -0.0066 -0.0036 0.0101 -0.882 -0.479 1.361 -0.315 -0.171 0.486 -0.294 -0.16 0.454 3 C 13 0.7328 0.6754 -0.0819 -0.6446 0.7278 0.2343 0.2178 -0.1189 0.9687 -0.0067 0.0024 0.0043 -0.894 0.323 0.572 -0.319 0.115 0.204 -0.298 0.108 0.191 4 C 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2.81729 2.82083 2.82303 2.82669 2.83020 2.83620 2.83919 2.84204 2.84543 2.84863 2.85551 2.86052 2.86540 2.87064 2.87306 2.87625 2.87955 2.88602 2.88930 2.89533 2.89706 2.90079 2.90360 2.91093 2.91544 2.91849 2.92256 2.92514 2.92720 2.93104 2.93478 2.93769 2.94320 2.94417 2.94550 2.94766 2.95085 2.95378 2.95727 2.95787 2.96292 2.97083 2.97170 2.97235 2.97474 2.98333 2.98440 2.98956 2.99373 2.99519 2.99814 3.00201 3.00700 3.01182 3.01633 3.01729 3.02058 3.02329 3.02619 3.02881 3.03071 3.03674 3.04111 3.04634 3.04779 3.05008 3.05507 3.05845 3.06409 3.06525 3.07058 3.07443 3.07731 3.08316 3.09006 3.09044 3.09601 3.10132 3.10390 3.10994 3.11398 3.11621 3.11780 3.12179 3.12294 3.12474 3.13055 3.13204 3.13399 3.14039 3.14637 3.15096 3.15255 3.15336 3.15746 3.15896 3.16224 3.16647 3.17190 3.17636 3.18125 3.18413 3.18896 3.19250 3.19723 3.20487 3.20629 3.20948 3.21208 3.21574 3.21898 3.22124 3.22855 3.23361 3.23549 3.24100 3.24520 3.24659 3.25115 3.25588 3.26128 3.26680 3.27571 3.27735 3.28345 3.28665 3.28929 3.29222 3.29299 3.29684 3.30252 3.30626 3.30875 3.32013 3.32234 3.32629 3.32761 3.33243 3.33989 3.34279 3.34353 3.34770 3.35074 3.35142 3.35754 3.35864 3.36272 3.36507 3.36698 3.37256 3.37666 3.37972 3.38625 3.38863 3.39034 3.39907 3.40349 3.41214 3.41448 3.41616 3.42209 3.42505 3.42661 3.43655 3.43808 3.44065 3.44486 3.44953 3.45204 3.45505 3.46215 3.46579 3.46687 3.47079 3.47308 3.47796 3.48253 3.48366 3.49111 3.49365 3.49685 3.50108 3.50317 3.50709 3.50865 3.51387 3.52019 3.52169 3.52719 3.53081 3.53605 3.54146 3.54422 3.55194 3.55646 3.55933 3.56122 3.56431 3.57038 3.57482 3.58185 3.58732 3.58878 3.60123 3.60232 3.61135 3.61350 3.62009 3.62615 3.62680 3.63135 3.63852 3.64833 3.65158 3.65665 3.66011 3.66797 3.67053 3.67703 3.67886 3.68555 3.69094 3.69621 3.69847 3.71050 3.71321 3.71963 3.72215 3.72851 3.73642 3.74265 3.74447 3.75058 3.75389 3.75604 3.76384 3.76737 3.77031 3.77326 3.77542 3.77997 3.78352 3.78592 3.78976 3.79197 3.79833 3.80410 3.80670 3.80744 3.81543 3.81795 3.82114 3.82367 3.82604 3.83019 3.83436 3.83687 3.84770 3.85046 3.85563 3.85885 3.86139 3.86371 3.86601 3.86747 3.87646 3.88034 3.88059 3.88546 3.88581 3.89030 3.89384 3.89791 3.90142 3.91266 3.91624 3.92514 3.93284 3.93993 3.94503 3.94761 3.95124 3.95219 3.95481 3.96892 3.97120 3.97553 3.98291 3.98451 3.98845 3.99458 3.99577 4.00085 4.00230 4.00610 4.01784 4.01944 4.02586 4.03087 4.03694 4.03993 4.04651 4.05052 4.05443 4.05807 4.05907 4.06242 4.06408 4.06753 4.07300 4.07637 4.07950 4.08407 4.08863 4.09110 4.09723 4.10333 4.10773 4.11262 4.12009 4.12166 4.12599 4.13067 4.13574 4.13915 4.14305 4.14412 4.15709 4.15920 4.16273 4.16556 4.17201 4.17716 4.18413 4.18492 4.19142 4.19683 4.20326 4.20538 4.21076 4.21329 4.22293 4.22571 4.23026 4.23775 4.24633 4.25016 4.25260 4.25994 4.26340 4.26887 4.27158 4.27934 4.28190 4.28739 4.29700 4.29836 4.31057 4.31387 4.32014 4.32282 4.32321 4.32687 4.33545 4.34393 4.34726 4.35468 4.35867 4.36731 4.37089 4.37625 4.37919 4.38239 4.38831 4.39178 4.39687 4.40130 4.40279 4.41228 4.41841 4.43091 4.43752 4.45140 4.45910 4.46155 4.46644 4.47156 4.47921 4.48268 4.48914 4.50122 4.51079 4.52296 4.53584 4.54592 4.55621 4.55884 4.56604 4.57150 4.57690 4.57987 4.58702 4.59200 4.60357 4.61091 4.61700 4.62151 4.62578 4.63716 4.64238 4.64625 4.65129 4.65644 4.66312 4.66643 4.67064 4.67372 4.68273 4.68542 4.68732 4.70062 4.70231 4.70672 4.72352 4.73407 4.73530 4.74227 4.75116 4.75587 4.76145 4.76266 4.77096 4.77431 4.78388 4.79214 4.81008 4.82251 4.82428 4.82853 4.83944 4.84643 4.85193 4.85624 4.86530 4.87066 4.88116 4.89195 4.89775 4.90799 4.91426 4.92221 4.93095 4.93841 4.94356 4.95058 4.95953 4.96575 4.97126 4.97254 4.97748 4.98212 4.99041 5.00229 5.00472 5.00713 5.02262 5.03391 5.03480 5.03714 5.04270 5.05644 5.05881 5.06443 5.07291 5.08532 5.09131 5.09643 5.10824 5.11010 5.11753 5.12123 5.12752 5.13101 5.13579 5.13836 5.14262 5.14541 5.14942 5.15743 5.16868 5.17013 5.17320 5.17958 5.18396 5.18920 5.19470 5.19534 5.21150 5.21517 5.22281 5.22537 5.22845 5.23523 5.24377 5.25084 5.25360 5.26787 5.29088 5.30062 5.31098 5.32435 5.32869 5.33444 5.34265 5.34714 5.35346 5.35805 5.37130 5.38321 5.39945 5.41154 5.43487 5.45347 5.45928 5.47875 5.48867 5.49612 5.50631 5.51550 5.52888 5.54341 5.55912 5.56077 5.57167 5.57467 5.58295 5.59694 5.60038 5.60747 5.61446 5.61782 5.62855 5.63311 5.63740 5.65374 5.70324 5.72832 5.73773 5.75973 5.77011 5.78745 5.80108 5.83304 5.89179 5.91313 5.94095 5.95318 5.97337 5.99619 6.03048 6.04426 6.07383 6.07601 6.08788 6.09990 6.15710 6.28580 6.37826 6.43618 6.49288 6.55341 6.55904 6.65130 6.69883 6.71557 6.81446 6.82997 6.85329 6.85570 6.86238 6.87077 6.87158 6.87871 6.88885 6.88991 6.90695 6.94982 6.96013 6.99470 7.00005 7.02825 7.07745 7.10621 7.15596 7.20231 7.21890 7.28502 7.35236 7.38088 7.39265 7.45121 7.54052 7.61382 7.64432 8.35479 8.38618 8.39195 8.53373 8.55766 8.65002 8.74944 8.83269 8.85305 8.95784 9.01118 9.04667 9.06144 9.16581 9.22339 9.98610 9.98879 10.00171 10.00584 10.01499 10.02358 10.03496 10.06553 10.10863 10.56562 10.64130 10.65101 10.70588 10.76826 10.88101 10.91284 22.65347 22.75814 22.82483 22.87398 22.89711 22.94114 23.01321 23.06599 23.07003 23.07416 23.07775 23.15329 23.15718 23.17893 23.22346 23.23261 23.28653 23.31146 23.40788 23.44144 23.53229 23.55967 23.57937 23.62892 23.64867 23.71602 24.03947 32.79384 32.93948 44.26317 44.36369 57.12087 57.21280 57.35417 2.1873 1.9812 0.2467 2.9615 -172.4119 -162.0516 -193.8973 -6.3772 7.6957 6.6769 3.7083 14.0687 -17.7770 -6.3772 7.6957 6.6769 -322.9382 872.2494 406.9606 -136.1880 321.5630 141.8764 -111.9397 218.5791 73.5922 21.2332 -9084.3235 -10317.6732 -5877.7441 112.1943 772.4460 337.4992 -2414.8625 751.4664 -2155.7537 -3171.0481 -2514.6830 -2388.3897 -711.4689 194.9182 0.5543 GINC-NODO02 AIMARA 2025-11-26T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-2985.6377533 S2=2.169895 S2-1=0. S2A=2.003404 RMSD=1.709e-09 Dipole=-0.4055807,3.2854604,1.1973503 Quadrupole=2.7570571,10.4597225,-13.2167796,-4.7413245,5.7215858,4.9641124 PG=C01 [X(C27H25Co1F3N2O2)] 0 1.6747370512 -0.3563167909 -0.1969899895 0 -0.955771803 0.9099453028 -0.2591505073 0 -1.9553326805 1.8797083468 -0.2556220873 0 -1.5892642543 3.2190952107 -0.3734007149 0 -0.2448153522 3.5531229914 -0.4941539851 0 0.6939704601 2.5267780346 -0.4911450119 0 0.3390785308 1.2478791109 -0.3737313294 0 -3.005886336 1.6090717459 -0.1598941985 0 0.0801471135 4.5894984479 -0.5902528081 0 1.7626129156 2.7305699152 -0.5881895702 0 -1.2198133759 -0.5485817427 -0.1299625801 0 -2.5033564849 -1.0708810609 -0.0035618678 0 -0.1379745062 -1.3551078154 -0.1308423714 0 -2.6587502455 -2.4472530645 0.1362521292 0 -3.3751307503 -0.4172415809 -0.0112787084 0 -0.2919632258 -2.6717038417 0.0150982532 0 -1.5401847939 -3.2678353969 0.1534007878 0 0.6121772874 -3.2805097327 0.0166400551 0 -1.615282252 -4.3485878451 0.2690386281 0 -4.0547261758 -3.0195598711 0.2491073916 0 -4.7090585491 -2.9081842663 -0.9106923309 0 -4.0433975577 -4.3085228622 0.5821090218 0 -4.7690027454 -2.3688078663 1.1704554132 0 3.5716630355 1.1850718783 1.9244442384 0 4.2024283884 1.7356253454 2.6221581362 0 2.5218086364 0.4130640197 2.4706922594 0 3.9073297464 1.2575916142 0.5653322257 0 3.282302124 0.6768172173 -0.3843982387 0 2.3358768835 0.378515033 3.9622304887 0 3.00484753 1.0689121329 4.4902863723 0 1.2896955795 0.6206774128 4.2023119502 0 2.5223403002 -0.6471590691 4.3180676162 0 5.0953322854 2.0700264485 0.1346512544 0 4.7646914636 2.8438257387 -0.5753719302 0 5.6077776467 2.5467060447 0.9789325718 0 5.8017391972 1.4177178519 -0.4013396121 0 1.7158931069 -0.2916259653 1.7974094477 0 1.8672684557 -1.7492815364 -2.4722243759 0 4.5933760746 -3.6629744703 -2.3401581122 0 5.1075856145 -4.4951057808 -2.8285338452 0 5.18638578 -3.0314105103 -1.6741107748 0 3.2900672422 -3.4170985992 -2.5558186107 0 2.4776554053 -4.2139872348 -3.5201595481 0 3.0557041689 -4.791123223 -4.6621940704 0 1.1034906365 -4.4001566642 -3.3035698175 0 2.287659931 -5.5458052996 -5.5463935234 0 4.1160869942 -4.6323788352 -4.8721306716 0 0.3344849879 -5.1557083779 -4.1878590451 0 0.630346691 -3.9575698654 -2.4238606275 0 0.9241344316 -5.7329568176 -5.312254429 0 2.7561766422 -5.9824423941 -6.4317125362 0 -0.7321873638 -5.2934654218 -3.9951293684 0 0.3222262171 -6.3213942038 -6.0087889847 0 2.5757578559 -2.3206285953 -1.8527525168 0 2.6850744032 -1.9997003795 -0.5649848811 0 3.4312906608 -2.5704153451 0.5816712155 0 3.849603729 -3.5540409187 0.3129117726 0 4.2609290846 -1.9106416105 0.8823021732 0 2.7729523408 -2.691290322 1.4549930348 0 -2.3571490469 3.9949508639 -0.3705996566 Gaussian 16 26-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE 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 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s38s42;s1s54;s55;s56;s56;s56;s4;/rC:1.6747,-.3563,-.197;-.9558,.9099,-.2592;-1.9553,1.8797,-.2556;-1.5893,3.2191,-.3734;-.2448,3.5531,-.4942;.694,2.5268,-.4911;.3391,1.2479,-.3737;-3.0059,1.6091,-.1599;.0801,4.5895,-.5903;1.7626,2.7306,-.5882;-1.2198,-.5486,-.13;-2.5034,-1.0709,-.0036;-.138,-1.3551,-.1308;-2.6587,-2.4473,.1363;-3.3751,-.4172,-.0113;-.292,-2.6717,.0151;-1.5402,-3.2678,.1534;.6122,-3.2805,.0166;-1.6153,-4.3486,.269;-4.0547,-3.0196,.2491;-4.7091,-2.9082,-.9107;-4.0434,-4.3085,.5821;-4.769,-2.3688,1.1705;3.5717,1.1851,1.9244;4.2024,1.7356,2.6222;2.5218,.4131,2.4707;3.9073,1.2576,.5653;3.2823,.6768,-.3844;2.3359,.3785,3.9622;3.0048,1.0689,4.4903;1.2897,.6207,4.2023;2.5223,-.6472,4.3181;5.0953,2.07,.1347;4.7647,2.8438,-.5754;5.6078,2.5467,.9789;5.8017,1.4177,-.4013;1.7159,-.2916,1.7974;1.8673,-1.7493,-2.4722;4.5934,-3.663,-2.3402;5.1076,-4.4951,-2.8285;5.1864,-3.0314,-1.6741;3.2901,-3.4171,-2.5558;2.4777,-4.214,-3.5202;3.0557,-4.7911,-4.6622;1.1035,-4.4002,-3.3036;2.2877,-5.5458,-5.5464;4.1161,-4.6324,-4.8721;.3345,-5.1557,-4.1879;.6303,-3.9576,-2.4239;.9241,-5.733,-5.3123;2.7562,-5.9824,-6.4317;-.7322,-5.2935,-3.9951;.3222,-6.3214,-6.0088;2.5758,-2.3206,-1.8528;2.6851,-1.9997,-.565;3.4313,-2.5704,.5817;3.8496,-3.554,.3129;4.2609,-1.9106,.8823;2.773,-2.6913,1.455;-2.3571,3.995,-.3706;/R:/0/N:39,56,29,33,50,46,48,4,5,44,45,3,17,6,16,54,24,12,42,55,26,27,43,14,2,11,20,1,21,22,23,7,13,37,28/E:(3,4)(6,7)(10,11)(21,22)(29,30,31)(34,35)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_iso_T_opt1.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 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_iso_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T 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) -0.0783885428 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1034121 0.0955383 0.0604681 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= 1602 1602 1602 1602 1602 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2984.73737145120 -2984.76576191691 -0.028390465714 -2984.76226234720 0.003499569710 -2984.76856078183 -0.006298434632 -2984.76875575078 -0.000194968947 -2984.76890316308 -0.000147412297 -2984.76902156553 -0.000118402453 -2984.76914050136 -0.000118935835 -2984.76923175427 -0.000091252908 -2984.76922062681 0.000011127462 -2984.76911585663 0.000104770174 -2984.76928758838 -0.000171731745 -2984.76927353027 0.000014058111 -2984.76924644669 0.000027083579 -2984.76913671226 0.000109734425 -2984.76891837347 0.000218338797 -2984.76831396518 0.000604408283 -2984.76833084325 -0.000016878067 -2984.76815861968 0.000172223574 -2984.76813404903 0.000024570645 -2984.76769293185 0.000441117187 -2984.76768705628 0.000005875567 -2984.76779013198 -0.000103075704 -2984.76789559352 -0.000105461536 -2984.76792833258 -0.000032739057 -2984.76790061485 0.000027717724 -2984.76781095203 0.000089662817 -2984.76754749296 0.000263459074 -2984.76743972595 0.000107767010 -2984.76722234270 0.000217383246 -2984.76691411635 0.000308226351 -2984.76701449524 -0.000100378888 -2984.76701450 33 2.2035 2.974795158233e+03 -1.574524061353e+04 5.417650396093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 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. 2.2035 -2984.76758341375 -2984.76924945106 -2984.76949263988 -2984.76957608894 -2984.77040843771 -2984.77107083193 -2984.77109955060 -2984.77111686416 -2984.77111690364 -0.001666037312 -0.000243188819 -0.000083449059 -0.000832348775 -0.000662394218 -0.000028718676 -0.000017313557 -0.000000039479 -2984.77111690 2.3124 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.23363 -0.00218 0.00053 0.00019 0.00177 0.00074 0.05385 0.00010 0.00019 0.00046 -0.00237 -0.00067 -0.00406 -0.00013 -0.00012 0.00105 0.00132 0.00034 -0.00002 0.00007 -0.00009 0.00004 -0.00004 -0.00089 -0.00020 0.00002 0.00012 0.02838 0.00752 0.00041 -0.00030 -0.00036 0.00250 -0.00025 -0.00017 -0.00021 0.10066 -0.00829 0.00321 -0.00065 -0.00058 -0.02605 -0.00032 -0.00135 0.00001 -0.00013 0.00004 0.00014 -0.00003 -0.00007 -0.00007 -0.00001 0.00003 0.00314 -0.11503 -0.00480 -0.01194 -0.00104 -0.00339 -0.00002 123.58130 -1.22520 0.29586 0.10727 0.99230 0.41643 8.69972 0.22820 0.43029 1.02346 -1.33283 -0.37812 -0.65573 -0.07204 -0.26995 0.58992 0.74261 0.75816 -0.05351 0.03749 -0.17933 0.08452 -0.09145 -0.50228 -0.45345 0.01085 0.06583 -8.60339 4.22704 0.91666 -0.66708 -0.79783 1.40468 -0.55337 -0.37900 -0.47249 -30.51032 -18.52450 1.80627 -1.45816 -1.30333 -14.64090 -0.18225 -0.75828 0.00321 -0.07345 0.08678 0.08093 -0.07576 -0.04197 -0.14888 -0.01293 0.06191 1.76392 -64.65867 -2.70002 -26.67482 -2.33480 -7.57932 -0.04720 44.09688 -0.43718 0.10557 0.03828 0.35408 0.14859 3.10428 0.08143 0.15354 0.36520 -0.47559 -0.13492 -0.23398 -0.02570 -0.09633 0.21050 0.26498 0.27053 -0.01909 0.01338 -0.06399 0.03016 -0.03263 -0.17923 -0.16180 0.00387 0.02349 -3.06990 1.50831 0.32709 -0.23803 -0.28469 0.50122 -0.19746 -0.13524 -0.16860 -10.88684 -6.61000 0.64452 -0.52031 -0.46506 -5.22424 -0.06503 -0.27057 0.00115 -0.02621 0.03096 0.02888 -0.02703 -0.01498 -0.05312 -0.00461 0.02209 0.62941 -23.07182 -0.96343 -9.51824 -0.83312 -2.70449 -0.01684 41.22228 -0.40868 0.09869 0.03578 0.33100 0.13891 2.90191 0.07612 0.14353 0.34139 -0.44458 -0.12613 -0.21873 -0.02403 -0.09005 0.19678 0.24771 0.25290 -0.01785 0.01251 -0.05982 0.02819 -0.03050 -0.16754 -0.15126 0.00362 0.02196 -2.86978 1.40999 0.30577 -0.22251 -0.26613 0.46855 -0.18459 -0.12642 -0.15761 -10.17715 -6.17911 0.60251 -0.48639 -0.43474 -4.88368 -0.06079 -0.25293 0.00107 -0.02450 0.02895 0.02699 -0.02527 -0.01400 -0.04966 -0.00431 0.02065 0.58838 -21.56781 -0.90063 -8.89776 -0.77881 -2.52819 -0.01574 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 -0.978575 0.020362 0.005667 0.000844 -0.001313 -0.010232 0.016125 0.004089 -0.001724 -0.010832 0.022487 0.005184 0.013056 0.004767 0.004893 0.000173 0.001223 -0.010176 -0.000131 0.001613 0.001138 0.000944 0.000922 0.005174 0.000688 -0.007748 0.010270 0.134995 -0.008487 -0.001984 -0.003363 -0.003490 0.004085 0.001925 0.002531 0.005783 -0.200165 -0.014302 -0.011358 -0.001081 -0.000531 0.016204 -0.001674 0.001125 -0.001700 -0.000948 -0.000611 -0.001450 -0.003529 0.000237 -0.000422 -0.000696 -0.000396 0.026813 -0.019139 -0.006863 0.001841 0.006193 -0.002010 0.000708 -0.179171 -0.006420 -0.000815 0.001428 0.006478 0.023471 0.041366 -0.001564 0.004181 0.021432 -0.008715 -0.003412 0.000032 0.000312 -0.002594 0.011068 0.000937 0.017318 0.002049 -0.000435 -0.000376 -0.000042 -0.000384 -0.004090 -0.001548 -0.018088 -0.009773 -0.079218 -0.008764 -0.002100 -0.003826 -0.003188 -0.000544 0.001568 -0.000319 -0.002511 -0.095770 0.003019 0.003640 0.001743 0.001612 -0.014283 0.003459 0.000224 0.001883 0.000821 0.000467 0.001527 0.004334 -0.000787 0.000235 0.000782 0.000263 0.023504 -0.164888 0.009887 0.002383 0.000250 0.012622 0.000911 1.157745 -0.013942 -0.004852 -0.002272 -0.005166 -0.013239 -0.057491 -0.002524 -0.002456 -0.010599 -0.013772 -0.001773 -0.013087 -0.005079 -0.002299 -0.011241 -0.002161 -0.007142 -0.001918 -0.001178 -0.000761 -0.000902 -0.000538 -0.001084 0.000859 0.025836 -0.000497 -0.055777 0.017251 0.004084 0.007190 0.006678 -0.003541 -0.003493 -0.002212 -0.003272 0.295935 0.011283 0.007718 -0.000662 -0.001081 -0.001921 -0.001785 -0.001349 -0.000183 0.000127 0.000145 -0.000077 -0.000805 0.000550 0.000187 -0.000085 0.000133 -0.050317 0.184027 -0.003023 -0.004224 -0.006443 -0.010612 -0.001619 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 0.035712 -0.012688 -0.006187 -0.004655 -0.006506 -0.008289 -0.099506 -0.002483 -0.001952 0.001747 0.005610 0.001784 0.033603 0.003385 0.000425 0.014931 0.005671 0.005880 0.003015 0.001430 0.000905 0.001313 0.001068 0.002300 0.003797 0.018824 0.025344 -0.023303 0.000332 0.001124 -0.000337 -0.000230 0.005816 0.005480 0.003447 0.003404 -0.041641 -0.003059 0.002359 -0.001738 -0.002031 0.013302 -0.002910 0.000241 0.000505 -0.000733 -0.000519 0.000121 0.001594 0.000616 -0.000171 0.000674 0.000069 0.028333 0.220762 0.006769 -0.003972 -0.012842 -0.009890 -0.002465 1.012226 0.000536 0.000465 0.000247 0.000349 0.001107 0.004254 -0.000077 0.000180 -0.000300 -0.004123 -0.000424 -0.009963 -0.000785 -0.000236 -0.002609 0.000680 0.000771 -0.000237 -0.000348 0.000147 -0.000164 -0.000480 0.011173 0.005325 0.018434 0.007993 -0.047847 0.001594 0.002177 -0.001500 0.002385 -0.000198 -0.000752 0.001298 -0.000501 -0.010070 -0.007601 -0.006544 -0.001340 0.000053 0.015354 -0.002694 -0.000455 -0.000824 -0.000261 -0.000276 0.000321 0.000637 -0.000331 -0.000159 0.000449 -0.000032 -0.023785 0.105356 -0.011385 -0.001013 0.001315 0.006942 0.000126 0.807012 0.000926 -0.000259 -0.000346 -0.000840 -0.006038 -0.001118 -0.000022 -0.000575 -0.004458 0.000753 0.000106 -0.004771 -0.000806 -0.000049 -0.007198 0.000102 -0.001301 -0.000399 -0.000165 0.000067 -0.000287 -0.000163 0.002347 0.003893 0.013774 0.008975 0.035062 0.001741 0.001962 0.002438 -0.001685 -0.000132 -0.000673 0.000818 -0.000245 -0.072874 0.024115 -0.014575 0.000978 0.001635 -0.010961 -0.001088 0.001890 0.004407 -0.000168 0.001068 0.000827 0.004162 0.002212 0.000589 0.001164 0.000636 -0.012850 -0.112816 0.008782 -0.002244 -0.005555 -0.008380 -0.000143 0.8777 0.2394 -0.4152 -0.3578 0.9037 -0.2352 0.3189 0.355 0.8788 -1.4476 -0.4033 1.851 -182.805 -50.933 233.738 -65.229 -18.174 83.404 -60.977 -16.99 77.967 1 Co 59 -0.1319 -0.3212 0.9378 0.3458 0.8717 0.3472 0.929 -0.3701 0.004 -0.0143 -0.0111 0.0254 -1.924 -1.487 3.411 -0.686 -0.531 1.217 -0.642 -0.496 1.138 2 C 13 -0.0635 -0.0332 0.9974 0.5147 0.8552 0.0613 0.855 -0.5173 0.0372 -0.0049 -0.0046 0.0094 -0.654 -0.612 1.265 -0.233 -0.218 0.452 -0.218 -0.204 0.422 3 C 13 0.7267 0.6854 0.0459 -0.069 0.0064 0.9976 -0.6835 0.7281 -0.052 -0.0035 -0.0023 0.0058 -0.474 -0.307 0.781 -0.169 -0.11 0.279 -0.158 -0.103 0.261 4 C 13 0.3082 0.2367 0.9214 0.8143 0.4351 -0.3842 -0.4919 0.8687 -0.0586 -0.0053 -0.005 0.0102 -0.706 -0.665 1.371 -0.252 -0.237 0.489 -0.236 -0.222 0.457 5 C 13 0.0994 0.1786 0.9789 0.9698 0.2029 -0.1355 -0.2228 0.9628 -0.1531 -0.0142 -0.0121 0.0263 -1.909 -1.626 3.536 -0.681 -0.58 1.262 -0.637 -0.543 1.179 6 C 13 0.7417 0.6495 -0.1677 0.113 0.1254 0.9856 -0.6612 0.75 -0.0196 -0.072 -0.0571 0.1291 -2.776 -2.204 4.98 -0.991 -0.786 1.777 -0.926 -0.735 1.661 7 N 14 0.2221 0.5703 0.7908 0.274 0.7419 -0.612 0.9357 -0.3526 -0.0085 -0.0026 -0.0025 0.005 -1.367 -1.314 2.681 -0.488 -0.469 0.957 -0.456 -0.438 0.894 8 H 1 -0.0577 0.0688 0.996 0.9562 0.2906 0.0353 -0.287 0.9544 -0.0825 -0.0025 -0.0023 0.0048 -1.337 -1.233 2.57 -0.477 -0.44 0.917 -0.446 -0.411 0.857 9 H 1 0.2037 0.1217 0.9714 0.9776 -0.0797 -0.195 0.0537 0.9894 -0.1352 -0.0112 -0.0109 0.0221 -5.987 -5.824 11.811 -2.136 -2.078 4.214 -1.997 -1.943 3.94 10 H 1 0.1455 -0.2606 0.9544 -0.1317 0.951 0.2797 0.9806 0.1664 -0.104 -0.0146 -0.0093 0.0239 -1.96 -1.244 3.204 -0.699 -0.444 1.143 -0.654 -0.415 1.069 11 C 13 -0.1985 0.9757 -0.0932 0.0345 0.102 0.9942 0.9795 0.1941 -0.0539 -0.0038 -0.0018 0.0056 -0.508 -0.238 0.746 -0.181 -0.085 0.266 -0.169 -0.08 0.249 12 C 13 -0.6472 0.7373 -0.1938 0.0191 0.2698 0.9627 0.7621 0.6194 -0.1886 -0.0282 -0.0146 0.0428 -1.088 -0.564 1.652 -0.388 -0.201 0.589 -0.363 -0.188 0.551 13 N 14 0.0366 0.1224 0.9918 -0.4831 0.871 -0.0897 0.8748 0.4759 -0.091 -0.0052 -0.0015 0.0067 -0.699 -0.199 0.898 -0.249 -0.071 0.32 -0.233 -0.066 0.299 14 C 13 -0.0525 0.9923 0.1126 0.0391 -0.1106 0.9931 0.9979 0.0566 -0.033 -0.0026 -0.0023 0.0049 -1.399 -1.229 2.628 -0.499 -0.438 0.938 -0.467 -0.41 0.877 15 H 1 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326.3766 -2386.7704 735.7742 -2112.5739 -3147.2453 -2495.3657 -2352.6968 -686.8293 187.1706 -10.9359 GINC-NODO02 AIMARA 2025-11-26T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-2984.7711169 S2=2.312378 S2-1=0. 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