Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 5-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 63 63 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 569.2354191999998 1 3 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/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;-2.7002,4.3291,-.3256;-3.7268,4.0181,-1.1207;-2.2433,5.5213,-.7027;-3.1835,4.4559,.9138;-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;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 /usr/local/CompChem/Gaussian/g16/g16 Output=CoIII_alk_iso_ins_T.log chk=CoIII_alk_iso_ins_T.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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 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 -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 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 59 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 58 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.0766 1.9835 1.8669 1.8448 1.896 1.3907 1.3422 1.4842 1.3939 1.0896 1.3885 1.5131 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 1.3352 1.3312 1.3363 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|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 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 42 42 46 1 1 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 59 41 59 59 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 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 119.706 111.1569 112.154 110.823 107.684 107.2338 107.5709 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A116 A117 A118 A119 7 13 7 13 1 1 1 1 59 32 59 32 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 D154 D155 D156 D157 D158 D159 13 13 32 32 41 41 7 7 41 41 59 59 7 41 59 7 13 32 59 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 42 42 46 46 1 1 1 58 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 59 59 59 59 59 59 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 58 60 58 60 58 60 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 42 59 42 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 1 60 1 60 61 62 63 61 62 63 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 -48.4131 -169.0276 70.7354 132.6955 12.081 -108.156 -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 D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 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 75 out of a maximum of 355 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00044 0.00154 0.00231 0.00248 0.00485 0.00582 0.00681 0.00815 0.01140 0.01363 0.01449 0.01535 0.01612 0.01787 0.01838 0.01875 0.01891 0.01982 0.02028 0.02053 0.02093 0.02118 0.02125 0.02141 0.02143 0.02155 0.02162 0.02162 0.02169 0.02201 0.02215 0.02217 0.02275 0.02329 0.02384 0.02401 0.02447 0.02470 0.02546 0.02634 0.02784 0.02802 0.02937 0.03145 0.03196 0.03500 0.04132 0.06307 0.06829 0.06913 0.07067 0.07232 0.07478 0.07654 0.07659 0.07977 0.10171 0.11134 0.11263 0.11450 0.11803 0.12259 0.12953 0.13967 0.14501 0.14889 0.15037 0.15837 0.15945 0.15972 0.15988 0.15997 0.15999 0.16000 0.16001 0.16005 0.16010 0.16017 0.16020 0.16039 0.16047 0.16060 0.16080 0.16159 0.16203 0.16229 0.16269 0.16345 0.16453 0.16641 0.18055 0.20288 0.21656 0.21997 0.22056 0.22546 0.22710 0.23000 0.23492 0.23587 0.23714 0.23856 0.24037 0.24385 0.24723 0.24880 0.24943 0.24989 0.25116 0.25170 0.25310 0.25525 0.26017 0.26883 0.27233 0.27546 0.28325 0.29271 0.29820 0.32004 0.32353 0.32522 0.32660 0.33144 0.33404 0.33469 0.33549 0.33584 0.33620 0.33676 0.33714 0.33925 0.34074 0.34104 0.34229 0.34366 0.34491 0.34498 0.34501 0.34509 0.34518 0.34621 0.34727 0.34775 0.34844 0.34916 0.34982 0.35138 0.35566 0.36431 0.37491 0.38565 0.41451 0.42123 0.42431 0.43269 0.43500 0.44118 0.44644 0.45216 0.45750 0.46035 0.46592 0.46862 0.46961 0.47523 0.47943 0.49348 0.50495 0.53020 0.54130 0.55473 0.57242 0.57709 0.58209 0.58810 0.59209 0.59894 0.61107 0.69160 0.72408 0.75868 -3.69714307e-09 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 R65 R66 R67 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 A114 A115 A116 A117 A118 A119 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 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0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00004 -0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00000 0.00000 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0.00014 0.00016 0.00017 0.00015 0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00005 -0.00007 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00089 0.00096 0.00097 0.00079 0.00086 0.00087 0.00001 0.00011 -0.00012 -0.00009 0.00016 0.00014 0.00016 0.00013 0.00011 0.00013 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 3.95172 3.91242 3.68155 3.74402 3.74670 2.62895 2.53551 2.80879 2.63344 2.05928 2.62516 2.85974 2.62960 2.05929 2.51225 2.06403 2.62750 2.54860 2.63168 2.05915 2.51842 2.62185 2.86016 2.62802 2.06062 2.05867 2.52291 2.51609 2.52508 2.52344 2.51490 2.52421 2.05958 2.66472 2.65350 2.83974 2.39564 2.40640 2.83819 2.07272 2.07934 2.08190 2.08029 2.07247 2.08086 2.08055 2.06620 2.06529 2.53771 2.81737 2.80929 2.65323 2.65257 2.63263 2.06457 2.63494 2.06495 2.63845 2.06482 2.63547 2.06479 2.06464 2.51697 2.80285 2.08338 2.08103 2.07768 1.37839 1.67128 1.65590 1.68549 1.67216 1.59927 1.52778 1.71800 2.11438 2.15924 2.00957 2.06452 2.11804 2.10063 2.09614 2.07389 2.11297 2.05741 2.12794 2.09783 2.12860 2.11919 2.03538 2.00585 2.17083 2.10531 2.14493 2.02355 2.11471 2.07262 2.11040 2.10015 2.00578 2.18560 2.09150 2.09078 2.07360 2.11878 2.13802 2.04505 2.10007 2.05873 2.13201 2.09244 1.94045 1.95680 1.93460 1.87922 1.87202 1.87715 1.93782 1.95792 1.93359 1.87970 1.87187 1.87946 2.05220 2.05035 2.17916 2.08427 2.17805 2.02086 2.18002 2.09219 2.01076 2.19343 1.96877 1.90762 1.89621 1.91354 1.90452 1.87054 1.90582 1.96569 1.89979 1.90997 1.87046 1.90968 2.18271 2.04653 2.12361 2.11302 2.14096 2.11802 2.02419 2.12025 2.09764 2.06528 2.10777 2.08982 2.08547 2.11018 2.08882 2.08408 2.09977 2.08762 2.09574 2.09715 2.08834 2.09770 2.08608 2.09807 2.09901 2.01377 2.07253 2.19498 1.88135 2.06651 2.33047 1.91912 1.92876 1.94874 1.88510 1.90221 1.87828 3.05055 3.04966 2.91601 3.27949 0.04937 3.13856 3.05307 -0.14093 -1.62199 1.46719 -0.03803 3.13041 1.59754 -1.51721 -2.95404 0.21440 1.96831 0.30907 -1.40789 -1.97315 2.92365 -0.29902 1.23250 1.55854 -1.49149 -1.42887 1.80429 -3.02210 0.21106 0.00382 -3.13728 -3.13833 0.00375 3.08915 -0.00218 -0.05194 3.13992 0.02133 -3.12123 -3.12079 0.01983 -0.00209 -3.12310 3.13902 0.01801 -0.00113 3.13922 3.11941 -0.02343 -0.79170 -2.89636 1.28889 2.37068 0.26602 -1.83192 0.00290 3.13988 -3.13747 -0.00049 -3.08763 -0.00127 0.05837 -3.13846 -3.13687 0.00988 0.00574 -3.13069 0.02267 3.13898 -3.11988 -0.00357 -0.00351 3.12980 3.13296 -0.01692 3.11261 -0.03867 -0.00091 3.13099 -0.00069 -3.13879 -3.13377 0.01131 0.94014 3.04435 -1.13788 -2.20988 -0.10567 1.99529 0.00302 3.14120 -3.12859 0.00959 -0.00105 3.13775 -3.08268 0.05612 -3.12926 -0.01136 -0.04757 3.07033 0.09314 2.22665 -2.02084 -3.04591 -0.91240 1.12330 0.17732 -2.96697 -0.19825 2.96605 -2.14412 -0.01853 2.10246 0.97600 3.10159 -1.06061 -0.03874 3.09825 3.09562 -0.05057 -0.51567 2.62087 2.63029 -0.51635 2.33854 -0.87050 -0.80736 2.26679 3.11916 -0.03982 -0.01747 3.10673 -3.11833 0.00779 0.01837 -3.13869 0.00647 3.13780 -3.11778 0.01355 -0.00823 3.13190 -3.13439 0.00574 0.00409 3.13845 -3.12720 0.00717 -0.00322 -3.13758 3.13985 0.00549 0.10916 3.13959 -2.96293 0.06750 2.78111 -1.42262 0.66740 -0.24011 1.83935 -2.35382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001693 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.791952e-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 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 59 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 58 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.0912 2.0704 1.9482 1.9812 1.9827 1.3912 1.3417 1.4863 1.3936 1.0897 1.3892 1.5133 1.3915 1.0897 1.3294 1.0922 1.3904 1.3487 1.3926 1.0897 1.3327 1.3874 1.5135 1.3907 1.0904 1.0894 1.3351 1.3315 1.3362 1.3353 1.3308 1.3358 1.0899 1.4101 1.4042 1.5027 1.2677 1.2734 1.5019 1.0968 1.1003 1.1017 1.1008 1.0967 1.1011 1.101 1.0934 1.0929 1.3429 1.4909 1.4866 1.404 1.4037 1.3931 1.0925 1.3944 1.0927 1.3962 1.0927 1.3946 1.0926 1.0926 1.3319 1.4832 1.1025 1.1012 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 42 42 46 1 1 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 59 41 59 59 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 78.9752 95.7575 94.8767 96.5749 95.8092 91.63 87.5343 98.432 121.145 123.715 115.14 118.2879 121.3547 120.3574 120.1002 118.8251 121.064 117.8812 121.9219 120.1969 121.9598 121.4209 116.6188 114.9269 124.3793 120.6254 122.8952 115.9409 121.1638 118.7518 120.917 120.3305 114.923 125.2246 119.8347 119.7929 118.808 121.3973 122.4993 117.1722 120.3262 117.9567 122.1546 119.8884 111.18 112.1155 110.8442 107.6714 107.2596 107.5526 111.029 112.1809 110.7865 107.6996 107.2503 107.6842 117.5829 117.4769 124.8558 119.4206 124.7929 115.7864 124.9055 119.8738 115.2081 125.6765 112.8021 109.2968 108.6471 109.6359 109.1235 107.1732 109.1958 112.6257 108.8493 109.4338 107.1695 109.4159 125.0628 117.2573 121.6741 121.0674 122.668 121.3533 115.9783 121.4813 120.1863 118.3318 120.7661 119.7381 119.4883 120.9045 119.6804 119.4093 120.3082 119.6121 120.0772 120.1575 119.6532 120.1892 119.5234 120.2105 120.2648 115.3784 118.7483 125.7643 107.7947 118.4033 133.5244 109.9575 110.5096 111.6545 108.009 108.9888 107.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A116 A117 A118 7 13 7 1 1 1 59 32 59 13 7 13 -1 -1 -2 174.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7326 167.0764 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 13 13 32 32 41 41 7 7 41 41 59 59 7 41 59 7 13 32 59 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 42 42 46 46 1 1 1 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 59 59 59 59 59 59 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 58 60 58 60 58 60 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 42 59 42 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 1 60 1 60 61 62 63 61 62 2.8265 179.8237 174.9237 -8.0791 -92.9389 84.0583 -2.1783 179.3623 91.5329 -86.9265 -169.2547 12.2859 112.769 17.7005 -80.6719 -113.0487 167.5172 -17.1281 70.6201 89.2987 -85.4573 -81.8655 103.3785 -173.1489 12.0951 0.2165 -179.756 -179.8166 0.2108 176.9976 -0.1225 -2.9719 179.908 1.2182 -178.8357 -178.8131 1.133 -0.1196 -178.9393 179.8532 1.0335 -0.0628 179.8647 178.73 -1.3425 -45.3511 -165.939 73.8587 135.841 15.2531 -104.9492 0.1645 179.8997 -179.7643 -0.0291 -176.9088 -0.0735 3.344 -179.8206 -179.7277 0.5692 0.3289 -179.3742 1.3 179.8493 -178.7528 -0.2036 -0.2016 179.323 179.5033 -0.9721 178.3366 -2.2196 -0.0528 179.391 -0.0388 -179.8387 -179.5508 0.6494 53.8572 174.4206 -65.205 -126.6261 -6.0628 114.3117 0.1728 179.9773 -179.254 0.5505 -0.0569 179.7772 -176.6207 3.2134 -179.2938 -0.6497 -2.7267 175.9174 5.2858 127.5229 -115.841 -174.5629 -52.3257 64.3103 10.1592 -170.0013 -11.3519 169.9476 -122.8579 -1.0694 120.4531 55.913 177.7015 -60.776 -2.2188 177.5171 177.367 -2.8971 -29.5452 150.1645 150.7057 -29.5846 133.9864 -49.8773 -46.2609 129.8754 178.7143 -2.2824 -1.0006 178.0027 -178.6667 0.4476 1.0521 -179.8336 0.37 179.7823 -178.6357 0.7766 -0.4712 179.4448 -179.5879 0.3282 0.2343 179.8205 -179.1752 0.411 -0.1843 -179.7703 179.9001 0.3141 6.2535 179.8876 -169.7647 3.8694 159.3475 -81.5077 38.241 -13.7592 105.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0578636485 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 0 0 0 569.2354191999998 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3.18809 3.19461 3.19919 3.21376 3.23719 3.25244 3.25267 3.26160 3.31685 3.33823 3.35361 3.42383 3.45916 3.49718 3.50555 3.51561 3.51700 3.60473 3.61602 3.62110 3.67386 3.67947 3.69610 3.72160 3.72966 3.75587 3.76037 3.77691 3.92174 3.92216 3.95821 3.96866 4.92928 4.94581 4.95653 4.96336 5.00957 5.03804 5.07241 4.4530 -0.2785 0.5025 4.4899 -195.5914 -196.2719 -213.3319 7.1516 7.0239 4.4644 6.1404 5.4598 -11.6002 7.1516 7.0239 4.4644 -110.8197 514.2155 423.0574 -24.8644 189.7026 149.6167 -48.6412 121.1834 83.4919 12.9931 -10075.4334 -12853.8775 -5614.0937 1145.6340 786.1078 1478.4752 -2090.5075 794.1185 -1895.1305 -3862.9257 -2628.3777 -2729.3268 -611.7119 179.2436 302.3666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/rC:1.5332,-.2805,-.1383;-1.1392,.8937,-.2704;-2.1679,1.8285,-.3294;-1.8309,3.173,-.4737;-.4969,3.5523,-.5525;.4691,2.5532,-.4813;.1463,1.2707,-.3456;-3.2129,1.5265,-.2647;-.2,4.5945,-.6677;1.5346,2.7862,-.5389;-1.3608,-.5685,-.1222;-2.6277,-1.1372,-.0534;-.2496,-1.3301,-.0578;-2.7352,-2.5181,.0915;-3.523,-.5191,-.116;-.3583,-2.6513,.0783;-1.5881,-3.2954,.1597;.5677,-3.2259,.1155;-1.6274,-4.3785,.2702;-2.9392,4.2026,-.5147;-3.9313,3.8116,-1.318;-2.509,5.3851,-.9499;-3.4625,4.3866,.7009;-4.1136,-3.1368,.1822;-4.8727,-2.7695,-.8532;-4.0672,-4.4667,.1983;-4.7396,-2.7391,1.2931;3.9341,.875,1.7277;4.7827,1.1818,2.339;2.8097,.3427,2.3916;4.0159,1.103,.3446;3.105,.8134,-.4968;2.8262,.2204,3.8893;3.7226,.6614,4.3419;1.9277,.702,4.3034;2.7752,-.8473,4.1561;5.2357,1.7608,-.2343;4.9329,2.6661,-.7826;5.9745,2.0277,.531;5.6958,1.0771,-.9646;1.7505,-.0519,1.8177;2.3642,-1.3808,-2.3876;4.6021,-3.7742,-1.9255;5.0279,-4.6879,-2.3488;5.2015,-3.2392,-1.1845;3.3965,-3.3179,-2.3019;2.5742,-3.9869,-3.3502;3.1681,-4.7019,-4.4025;1.1731,-3.9178,-3.2991;2.3848,-5.3437,-5.3592;4.2568,-4.7431,-4.4831;.389,-4.561,-4.2559;.6878,-3.3648,-2.4911;.9919,-5.2782,-5.2889;2.8668,-5.8919,-6.1723;-.7001,-4.5012,-4.1913;.3792,-5.7798,-6.0417;2.8005,-2.105,-1.6824;2.6922,-1.8715,-.3756;3.1415,-2.6038,.8335;3.4446,-3.6284,.562;4.0092,-2.1013,1.2887;2.3495,-2.6549,1.5945;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 0.0863933 0.0648360 0.0477374 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= 697 694 694 697 697 MxSgAt= 63 MxSgA2= 63. 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= 697 695 695 697 697 MxSgAt= 63 MxSgA2= 63. 1 2.0605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.15422 -0.00191 0.00054 0.00008 0.00128 -0.00034 0.04900 0.00005 0.00006 0.00022 -0.00171 -0.00075 0.03000 0.00099 0.00003 0.00264 0.00148 0.00038 0.00010 -0.00003 0.00000 0.00003 -0.00002 -0.00028 0.00022 0.00004 0.00011 0.00134 0.00007 0.00229 0.00091 0.05264 0.01224 0.00040 -0.00018 -0.00031 0.00494 -0.00019 0.00001 -0.00018 0.19028 -0.00417 0.00416 -0.00025 -0.00033 -0.02089 0.00029 -0.00098 0.00006 0.00002 0.00002 0.00018 0.00001 -0.00015 -0.00002 -0.00000 0.00002 0.01018 -0.17304 -0.00741 -0.00685 -0.00060 -0.00181 81.57822 -1.07257 0.30139 0.04285 0.71962 -0.19066 7.91602 0.10614 0.12309 0.49993 -0.96397 -0.41972 4.84692 0.55619 0.06288 1.48238 0.83125 0.85788 0.21733 -0.01831 0.00355 0.05633 -0.03930 -0.15557 0.46743 0.09422 0.22292 0.75178 0.14827 1.28607 0.51211 -15.95422 6.88027 0.89993 -0.39592 -0.68213 2.77621 -0.42164 0.01971 -0.41221 -57.67333 -9.31419 2.33796 -0.56214 -0.72659 -11.74294 0.16186 -0.54993 0.03221 0.00948 0.04510 0.10332 0.01952 -0.08163 -0.05118 -0.00659 0.03931 5.72237 -97.26364 -4.16385 -15.30132 -1.33428 -4.05150 29.10914 -0.38272 0.10754 0.01529 0.25678 -0.06803 2.82463 0.03787 0.04392 0.17839 -0.34397 -0.14977 1.72950 0.19846 0.02244 0.52895 0.29661 0.30611 0.07755 -0.00653 0.00127 0.02010 -0.01402 -0.05551 0.16679 0.03362 0.07955 0.26825 0.05291 0.45890 0.18273 -5.69286 2.45505 0.32112 -0.14127 -0.24340 0.99062 -0.15045 0.00703 -0.14709 -20.57928 -3.32353 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0.5205 0.831 -0.1961 0.115 0.1593 0.9805 0.8461 -0.5329 -0.0126 -0.0046 -0.0037 0.0083 -0.615 -0.501 1.116 -0.219 -0.179 0.398 -0.205 -0.167 0.372 3 C 13 0.563 0.5435 0.6226 -0.4863 -0.3913 0.7813 -0.6682 0.7426 -0.044 -0.0032 -0.0026 0.0058 -0.436 -0.347 0.782 -0.155 -0.124 0.279 -0.145 -0.116 0.261 4 C 13 0.8876 0.4437 -0.1235 0.0732 0.1289 0.989 -0.4547 0.8869 -0.0819 -0.0045 -0.0036 0.0081 -0.598 -0.485 1.083 -0.213 -0.173 0.387 -0.2 -0.162 0.361 5 C 13 -0.2656 0.0022 0.9641 0.9309 0.2605 0.2559 -0.2506 0.9655 -0.0713 -0.0121 -0.0102 0.0223 -1.62 -1.373 2.993 -0.578 -0.49 1.068 -0.54 -0.458 0.998 6 C 13 0.7526 0.6399 -0.1557 0.1158 0.1041 0.9878 -0.6483 0.7614 -0.0042 -0.0543 -0.0429 0.0972 -2.095 -1.654 3.748 -0.747 -0.59 1.337 -0.699 -0.552 1.25 7 N 14 0.2597 0.5706 0.7791 0.2746 0.7298 -0.6261 0.9258 -0.3766 -0.0329 -0.0025 -0.0025 0.0049 -1.324 -1.308 2.632 -0.472 -0.467 0.939 -0.442 -0.436 0.878 8 H 1 -0.1592 0.0333 0.9867 0.9464 0.2896 0.1429 -0.281 0.9566 -0.0776 -0.0023 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1 0.7829 -0.5785 -0.2288 0.3555 0.1143 0.9277 0.5105 0.8076 -0.2951 -0.0157 -0.0064 0.0221 -2.106 -0.857 2.963 -0.751 -0.306 1.057 -0.702 -0.286 0.988 16 C 13 -0.0127 0.1049 0.9944 -0.6664 0.7405 -0.0867 0.7455 0.6638 -0.0605 -0.0074 -0.0031 0.0105 -0.989 -0.418 1.408 -0.353 -0.149 0.502 -0.33 -0.14 0.47 17 C 13 0.9723 -0.1902 -0.1361 0.1505 0.0634 0.9866 0.179 0.9797 -0.0903 -0.0115 -0.0082 0.0197 -6.126 -4.386 10.512 -2.186 -1.565 3.751 -2.043 -1.463 3.506 18 H 1 -0.032 0.158 0.9869 0.81 -0.5743 0.1183 0.5855 0.8032 -0.1096 -0.0023 -0.0022 0.0045 -1.208 -1.168 2.376 -0.431 -0.417 0.848 -0.403 -0.39 0.792 19 H 1 0.4838 0.4543 0.748 -0.5503 -0.5066 0.6637 -0.6805 0.7328 -0.0049 -0.0012 -0.0012 0.0025 -0.168 -0.166 0.333 -0.06 -0.059 0.119 -0.056 -0.055 0.111 20 C 13 0.3985 0.6227 0.6734 -0.4978 -0.4698 0.7291 0.7703 -0.6257 0.1228 -0.001 -0.001 0.0019 -0.484 -0.479 0.963 -0.173 -0.171 0.344 -0.162 -0.16 0.321 21 F 19 -0.3671 -0.1842 0.9118 0.7497 0.5217 0.4072 -0.5507 0.833 -0.0534 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0.9829 -0.0049 -0.0039 0.0089 -2.635 -2.095 4.73 -0.94 -0.748 1.688 -0.879 -0.699 1.578 35 H 1 0.9401 -0.1544 -0.304 0.2207 0.9552 0.1973 0.2599 -0.2525 0.932 -0.0045 -0.0036 0.0081 -2.396 -1.941 4.337 -0.855 -0.693 1.548 -0.799 -0.648 1.447 36 H 1 -0.5147 0.8568 0.032 0.0543 -0.0047 0.9985 0.8556 0.5157 -0.0441 -0.0064 -0.0052 0.0115 -0.856 -0.693 1.55 -0.306 -0.247 0.553 -0.286 -0.231 0.517 37 C 13 -0.6418 0.6669 0.3787 0.3281 -0.2075 0.9215 0.6931 0.7157 -0.0856 -0.0038 -0.0036 0.0074 -2.026 -1.897 3.922 -0.723 -0.677 1.4 -0.676 -0.633 1.308 38 H 1 -0.4936 0.8686 -0.044 -0.2091 -0.0694 0.9754 0.8441 0.4907 0.2159 -0.0028 -0.0024 0.0053 -1.516 -1.294 2.811 -0.541 -0.462 1.003 -0.506 -0.432 0.938 39 H 1 -0.3406 0.8873 -0.3108 0.0011 0.3309 0.9437 0.9402 0.3211 -0.1137 -0.0039 -0.0035 0.0074 -2.098 -1.863 3.961 -0.749 -0.665 1.413 -0.7 -0.621 1.321 40 H 1 0.9841 -0.17 0.0517 0.1509 0.9532 0.262 -0.0938 -0.25 0.9637 -0.28 -0.1431 0.4231 20.263 10.352 -30.615 7.23 3.694 -10.924 6.759 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/usr/local/CompChem/Gaussian/g16/l716.exe) 2.2272 2.2981 2.3407 2.3577 2.3661 2.3696 2.3668 2.3619 2.3541 2.3431 2.3413 2.3422 2.3409 2.3419 2.3419 2.3408 2.3411 2.3403 2.3408 2.3411 2.3415 2.3418 2.3417 2.3415 2.3407 2.3404 2.3398 2.3388 2.3389 2.3399 2.3321 2.3375 2.3385 2.3706 2.5271 2.5024 2.3393 2.3338 2.3381 2.3409 2.3390 2.3399 2.3257 2.3389 2.3390 2.3534 2.3412 2.3530 2.3186 2.3471 2.3393 2.3173 2.3326 2.3395 2.3452 2.3410 2.2982 2.3218 2.3325 2.3394 2.3601 2.3447 2.3410 2.3401 2.3412 2.3415 2.3414 2.3414 2.3414 2.3413 2.3412 2.3411 2.3411 open 1 1 1 -3321.00295690283 -3321.00295737904 -0.000000476210 -3321.00295740778 -0.000000028736 -3321.00295740853 -0.000000000754 -3321.00295740876 -0.000000000222 -3321.00295740881 -0.000000000053 -3321.00295740881 -0.000000000004 -3321.00295740891 -0.000000000095 -3321.00295740895 -0.000000000045 -3321.00295740888 0.000000000072 -3321.00295740897 -0.000000000085 -3321.00295740902 -0.000000000057 -3321.00295740899 0.000000000031 -3321.00295740890 0.000000000088 -3321.00295740895 -0.000000000049 -3321.00295740900 -0.000000000049 -3321.00295740906 -0.000000000059 -3321.00295740901 0.000000000056 -3321.00295740907 -0.000000000066 -3321.00295740912 -0.000000000044 -3321.00295740900 0.000000000112 -3321.00295740909 -0.000000000091 -3321.00295740900 0.000000000096 -3321.00295741 23 2.3411 3.300875998549e+03 -1.813786580200e+04 6.343299347055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9829326908 LenY= 9828799106 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. 2.3411 (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 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.11199 -0.00281 0.00103 -0.00003 0.00209 -0.00070 0.07255 0.00010 0.00008 0.00042 -0.00229 -0.00057 0.03320 0.00070 0.00003 0.00138 0.00133 0.00033 0.00009 -0.00000 -0.00001 0.00003 -0.00006 -0.00019 0.00007 0.00003 0.00007 0.00083 0.00000 -0.00023 0.00149 0.04139 0.00902 0.00027 -0.00012 -0.00017 0.00385 -0.00008 -0.00003 -0.00007 0.13062 -0.00809 0.00530 -0.00054 -0.00053 -0.03733 0.00152 -0.00153 0.00024 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Gaussian 16 GINC-NODO01 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 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/rC:1.5332,-.2805,-.1383;-1.1392,.8937,-.2704;-2.1679,1.8285,-.3294;-1.8309,3.173,-.4737;-.4969,3.5523,-.5525;.4691,2.5532,-.4813;.1463,1.2707,-.3456;-3.2129,1.5265,-.2647;-.2,4.5945,-.6677;1.5346,2.7862,-.5389;-1.3608,-.5685,-.1222;-2.6277,-1.1372,-.0534;-.2496,-1.3301,-.0578;-2.7352,-2.5181,.0915;-3.523,-.5191,-.116;-.3583,-2.6513,.0783;-1.5881,-3.2954,.1597;.5677,-3.2259,.1155;-1.6274,-4.3785,.2702;-2.9392,4.2026,-.5147;-3.9313,3.8116,-1.318;-2.509,5.3851,-.9499;-3.4625,4.3866,.7009;-4.1136,-3.1368,.1822;-4.8727,-2.7695,-.8532;-4.0672,-4.4667,.1983;-4.7396,-2.7391,1.2931;3.9341,.875,1.7277;4.7827,1.1818,2.339;2.8097,.3427,2.3916;4.0159,1.103,.3446;3.105,.8134,-.4968;2.8262,.2204,3.8893;3.7226,.6614,4.3419;1.9277,.702,4.3034;2.7752,-.8473,4.1561;5.2357,1.7608,-.2343;4.9329,2.6661,-.7826;5.9745,2.0277,.531;5.6958,1.0771,-.9646;1.7505,-.0519,1.8177;2.3642,-1.3808,-2.3876;4.6021,-3.7742,-1.9255;5.0279,-4.6879,-2.3488;5.2015,-3.2392,-1.1845;3.3965,-3.3179,-2.3019;2.5742,-3.9869,-3.3502;3.1681,-4.7019,-4.4025;1.1731,-3.9178,-3.2991;2.3848,-5.3437,-5.3592;4.2568,-4.7431,-4.4831;.389,-4.561,-4.2559;.6878,-3.3648,-2.4911;.9919,-5.2782,-5.2889;2.8668,-5.8919,-6.1723;-.7001,-4.5012,-4.1913;.3792,-5.7798,-6.0417;2.8005,-2.105,-1.6824;2.6922,-1.8715,-.3756;3.1415,-2.6038,.8335;3.4446,-3.6284,.562;4.0092,-2.1013,1.2887;2.3495,-2.6549,1.5945;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_iso_ins_T.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 R65 R66 R67 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 43 46 46 47 47 48 48 49 49 50 50 52 52 54 58 59 60 60 60 7 13 32 41 59 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 58 44 45 46 47 58 48 49 50 51 52 53 54 55 54 56 57 59 60 61 62 63 2.0912 2.0704 1.9482 1.9812 1.9827 1.3912 1.3417 1.4863 1.3936 1.0897 1.3892 1.5133 1.3915 1.0897 1.3294 1.0922 1.3904 1.3487 1.3926 1.0897 1.3327 1.3874 1.5135 1.3907 1.0904 1.0894 1.3351 1.3315 1.3362 1.3353 1.3308 1.3358 1.0899 1.4101 1.4042 1.5027 1.2677 1.2734 1.5019 1.0968 1.1003 1.1017 1.1008 1.0967 1.1011 1.101 1.0934 1.0929 1.3429 1.4909 1.4866 1.404 1.4037 1.3931 1.0925 1.3944 1.0927 1.3962 1.0927 1.3946 1.0926 1.0926 1.3319 1.4832 1.1025 1.1012 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A110 A111 A112 A113 A114 A115 7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 44 44 45 43 43 47 46 46 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 42 42 46 1 1 58 59 59 59 61 61 62 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 59 59 59 60 60 60 60 60 60 13 32 41 41 59 41 59 59 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 45 46 46 47 58 58 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 46 59 59 58 60 60 61 62 63 62 63 63 78.9752 95.7575 94.8767 96.5749 95.8092 91.63 87.5343 98.432 121.145 123.715 115.14 118.2879 121.3547 120.3574 120.1002 118.8251 121.064 117.8812 121.9219 120.1969 121.9598 121.4209 116.6188 114.9269 124.3793 120.6254 122.8952 115.9409 121.1638 118.7518 120.917 120.3305 114.923 125.2246 119.8347 119.7929 118.808 121.3973 122.4993 117.1722 120.3262 117.9567 122.1546 119.8884 111.18 112.1155 110.8442 107.6714 107.2596 107.5526 111.029 112.1809 110.7865 107.6996 107.2503 107.6842 117.5829 117.4769 124.8558 119.4206 124.7929 115.7864 124.9055 119.8738 115.2081 125.6765 112.8021 109.2968 108.6471 109.6359 109.1235 107.1732 109.1958 112.6257 108.8493 109.4338 107.1695 109.4159 125.0628 117.2573 121.6741 121.0674 122.668 121.3533 115.9783 121.4813 120.1863 118.3318 120.7661 119.7381 119.4883 120.9045 119.6804 119.4093 120.3082 119.6121 120.0772 120.1575 119.6532 120.1892 119.5234 120.2105 120.2648 115.3784 118.7483 125.7643 107.7947 118.4033 133.5244 109.9575 110.5096 111.6545 108.009 108.9888 107.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A116 A117 A118 A119 7 13 7 13 1 1 1 1 59 32 59 32 13 7 13 7 -1 -1 -2 -2 174.7844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7326 167.0764 187.9028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 13 13 32 32 41 41 7 7 41 41 59 59 7 41 59 7 13 32 59 13 13 32 32 41 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 44 44 45 45 43 43 58 58 43 43 47 47 46 46 49 49 46 46 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 42 42 46 46 1 1 1 58 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 59 59 59 59 59 59 7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 59 59 59 59 59 59 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 46 46 46 46 47 47 47 47 58 58 58 58 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 59 59 59 59 60 60 60 60 60 60 2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 30 30 30 58 60 58 60 58 60 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 47 58 47 58 48 49 48 49 42 59 42 59 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 1 60 1 60 61 62 63 61 62 63 2.8265 179.8237 174.9237 -8.0791 -92.9389 84.0583 -2.1783 179.3623 91.5329 -86.9265 -169.2547 12.2859 112.769 17.7005 -80.6719 -113.0487 167.5172 -17.1281 70.6201 89.2987 -85.4573 -81.8655 103.3785 -173.1489 12.0951 0.2165 -179.756 -179.8166 0.2108 176.9976 -0.1225 -2.9719 179.908 1.2182 -178.8357 -178.8131 1.133 -0.1196 -178.9393 179.8532 1.0335 -0.0628 179.8647 178.73 -1.3425 -45.3511 -165.939 73.8587 135.841 15.2531 -104.9492 0.1645 179.8997 -179.7643 -0.0291 -176.9088 -0.0735 3.344 -179.8206 -179.7277 0.5692 0.3289 -179.3742 1.3 179.8493 -178.7528 -0.2036 -0.2016 179.323 179.5033 -0.9721 178.3366 -2.2196 -0.0528 179.391 -0.0388 -179.8387 -179.5508 0.6494 53.8572 174.4206 -65.205 -126.6261 -6.0628 114.3117 0.1728 179.9773 -179.254 0.5505 -0.0569 179.7772 -176.6207 3.2134 -179.2938 -0.6497 -2.7267 175.9174 5.2858 127.5229 -115.841 -174.5629 -52.3257 64.3103 10.1592 -170.0013 -11.3519 169.9476 -122.8579 -1.0694 120.4531 55.913 177.7015 -60.776 -2.2188 177.5171 177.367 -2.8971 -29.5452 150.1645 150.7057 -29.5846 133.9864 -49.8773 -46.2609 129.8754 178.7143 -2.2824 -1.0006 178.0027 -178.6667 0.4476 1.0521 -179.8336 0.37 179.7823 -178.6357 0.7766 -0.4712 179.4448 -179.5879 0.3282 0.2343 179.8205 -179.1752 0.411 -0.1843 -179.7703 179.9001 0.3141 6.2535 179.8876 -169.7647 3.8694 159.3475 -81.5077 38.241 -13.7592 105.3856 -134.8657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00077 0.00078 0.00157 0.00248 0.00413 0.00488 0.00533 0.00614 0.00690 0.00821 0.00885 0.00968 0.01084 0.01210 0.01487 0.01569 0.01598 0.01713 0.01722 0.01741 0.01821 0.01835 0.01876 0.01923 0.01988 0.02013 0.02152 0.02299 0.02321 0.02351 0.02403 0.02482 0.02509 0.02518 0.02584 0.02656 0.02743 0.02807 0.02830 0.02916 0.02992 0.03036 0.03062 0.03111 0.03122 0.03268 0.03334 0.04157 0.04501 0.05036 0.05103 0.05146 0.05411 0.05474 0.05491 0.05550 0.05811 0.06058 0.06884 0.07551 0.08509 0.10034 0.10279 0.10738 0.10899 0.11148 0.11262 0.11396 0.11726 0.11787 0.11862 0.11946 0.11950 0.12083 0.12109 0.12115 0.12166 0.12515 0.12533 0.12696 0.12736 0.12997 0.13167 0.13373 0.13592 0.13651 0.13834 0.13857 0.14146 0.14419 0.14486 0.14833 0.16703 0.17152 0.18221 0.18365 0.18801 0.19265 0.19343 0.19429 0.19584 0.19839 0.19956 0.19976 0.20098 0.20399 0.20735 0.21103 0.21707 0.22108 0.22504 0.24128 0.24164 0.24323 0.24446 0.26108 0.26324 0.26686 0.26910 0.26959 0.28578 0.29555 0.30892 0.31328 0.31899 0.32085 0.33084 0.34159 0.34431 0.34448 0.34492 0.34540 0.34639 0.34667 0.34736 0.34865 0.35236 0.35412 0.35489 0.36330 0.36394 0.36415 0.36570 0.36651 0.36836 0.36899 0.37028 0.37083 0.37250 0.37288 0.37311 0.37439 0.37509 0.38394 0.38460 0.39012 0.39380 0.39476 0.39872 0.41258 0.42938 0.43091 0.43698 0.44115 0.45000 0.45497 0.46178 0.48782 0.49005 0.49927 0.50140 0.51987 0.52490 0.52597 0.56605 0.56777 0.56855 0.57302 0.58378 0.62716 0.64699 0.67913 Angle between quadratic step and forces= 79.47 degrees. 1 2 0.00038719 0.00000018 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 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 A114 A115 A116 A117 A118 A119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.95176 3.91245 3.68158 3.74397 3.74668 2.62895 2.53551 2.80879 2.63343 2.05928 2.62516 2.85974 2.62960 2.05929 2.51225 2.06403 2.62751 2.54859 2.63169 2.05914 2.51842 2.62185 2.86016 2.62801 2.06062 2.05867 2.52290 2.51610 2.52508 2.52342 2.51490 2.52423 2.05958 2.66471 2.65350 2.83974 2.39564 2.40639 2.83819 2.07272 2.07935 2.08189 2.08029 2.07247 2.08086 2.08055 2.06620 2.06529 2.53770 2.81737 2.80931 2.65324 2.65257 2.63262 2.06457 2.63494 2.06495 2.63846 2.06482 2.63547 2.06479 2.06464 2.51697 2.80286 2.08337 2.08103 2.07768 1.37838 1.67128 1.65591 1.68555 1.67219 1.59925 1.52776 1.71796 2.11438 2.15923 2.00957 2.06451 2.11804 2.10063 2.09614 2.07389 2.11297 2.05741 2.12794 2.09783 2.12860 2.11919 2.03538 2.00585 2.17083 2.10531 2.14493 2.02355 2.11471 2.07261 2.11040 2.10016 2.00578 2.18558 2.09151 2.09078 2.07359 2.11878 2.13802 2.04504 2.10009 2.05873 2.13200 2.09245 1.94046 1.95678 1.93460 1.87922 1.87203 1.87715 1.93782 1.95793 1.93359 1.87971 1.87187 1.87944 2.05221 2.05036 2.17914 2.08428 2.17805 2.02085 2.18001 2.09219 2.01076 2.19347 1.96877 1.90759 1.89625 1.91351 1.90456 1.87052 1.90583 1.96569 1.89978 1.90998 1.87046 1.90967 2.18276 2.04653 2.12361 2.11302 2.14096 2.11801 2.02420 2.12025 2.09765 2.06528 2.10777 2.08982 2.08546 2.11018 2.08882 2.08408 2.09977 2.08762 2.09574 2.09714 2.08834 2.09770 2.08608 2.09807 2.09902 2.01373 2.07255 2.19500 1.88137 2.06653 2.33044 1.91912 1.92876 1.94874 1.88511 1.90221 1.87828 3.05056 3.04966 2.91603 3.27952 0.04933 3.13852 3.05300 -0.14101 -1.62209 1.46709 -0.03802 3.13046 1.59755 -1.51715 -2.95405 0.21443 1.96819 0.30893 -1.40799 -1.97307 2.92373 -0.29894 1.23255 1.55856 -1.49151 -1.42882 1.80430 -3.02202 0.21110 0.00378 -3.13733 -3.13839 0.00368 3.08919 -0.00214 -0.05187 3.13999 0.02126 -3.12127 -3.12088 0.01978 -0.00209 -3.12308 3.13903 0.01804 -0.00110 3.13923 3.11943 -0.02343 -0.79153 -2.89618 1.28908 2.37087 0.26622 -1.83171 0.00287 3.13984 -3.13748 -0.00051 -3.08764 -0.00128 0.05836 -3.13846 -3.13684 0.00993 0.00574 -3.13067 0.02269 3.13896 -3.11983 -0.00355 -0.00352 3.12978 3.13292 -0.01697 3.11256 -0.03874 -0.00092 3.13096 -0.00068 -3.13878 -3.13375 0.01133 0.93999 3.04421 -1.13804 -2.21004 -0.10582 1.99512 0.00302 3.14120 -3.12857 0.00961 -0.00099 3.13770 -3.08261 0.05608 -3.12927 -0.01134 -0.04759 3.07034 0.09225 2.22569 -2.02181 -3.04670 -0.91326 1.12243 0.17731 -2.96708 -0.19813 2.96615 -2.14428 -0.01867 2.10230 0.97587 3.10148 -1.06074 -0.03873 3.09826 3.09564 -0.05056 -0.51566 2.62086 2.63031 -0.51635 2.33850 -0.87052 -0.80741 2.26675 3.11915 -0.03984 -0.01746 3.10673 -3.11832 0.00781 0.01836 -3.13869 0.00646 3.13779 -3.11778 0.01355 -0.00822 3.13190 -3.13440 0.00573 0.00409 3.13846 -3.12720 0.00717 -0.00322 -3.13758 3.13985 0.00548 0.10914 3.13963 -2.96295 0.06753 2.78114 -1.42258 0.66743 -0.24014 1.83933 -2.35385 -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 -0.00001 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 -0.00000 -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 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-0.00068 -3.13875 -3.13379 0.01132 0.94028 3.04447 -1.13775 -2.20971 -0.10551 1.99545 0.00298 3.14113 -3.12863 0.00952 -0.00103 3.13784 -3.08260 0.05627 -3.12921 -0.01137 -0.04758 3.07026 0.09369 2.22725 -2.02024 -3.04541 -0.91185 1.12384 0.17718 -2.96705 -0.19837 2.96599 -2.14351 -0.01797 2.10307 0.97655 3.10210 -1.06006 -0.03875 3.09825 3.09561 -0.05057 -0.51559 2.62097 2.63037 -0.51625 2.33849 -0.87055 -0.80740 2.26674 3.11917 -0.03982 -0.01749 3.10672 -3.11833 0.00779 0.01839 -3.13867 0.00647 3.13780 -3.11778 0.01355 -0.00823 3.13190 -3.13440 0.00573 0.00409 3.13845 -3.12719 0.00717 -0.00322 -3.13758 3.13984 0.00549 0.10926 3.13961 -2.96282 0.06753 2.78105 -1.42267 0.66734 -0.24009 1.83938 -2.35380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002842 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.149673e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 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 -0.0568071853 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.0863933 0.0648360 0.0477374 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= 697 695 695 697 697 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3321.00295740898 -3321.00295741 1 2.3411 3.300875999318e+03 -1.813786580237e+04 6.343299346656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 9830400000 LenX= 9829326908 LenY= 9828799106 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. 2.3411 Using compressed storage, NAtomX= 63. Will process 64 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=1111111111111 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. 19419 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 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 189 vectors produced by pass 0 Test12= 1.61D-13 1.00D-09 XBig12= 3.97D+02 6.73D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 1.61D-13 1.00D-09 XBig12= 4.07D+01 9.87D-01. 189 vectors produced by pass 2 Test12= 1.61D-13 1.00D-09 XBig12= 1.78D+00 1.86D-01. 189 vectors produced by pass 3 Test12= 1.61D-13 1.00D-09 XBig12= 3.64D-02 2.67D-02. 189 vectors produced by pass 4 Test12= 1.61D-13 1.00D-09 XBig12= 6.12D-04 1.86D-03. 189 vectors produced by pass 5 Test12= 1.61D-13 1.00D-09 XBig12= 8.34D-06 2.66D-04. 189 vectors produced by pass 6 Test12= 1.61D-13 1.00D-09 XBig12= 9.59D-08 2.07D-05. 140 vectors produced by pass 7 Test12= 1.61D-13 1.00D-09 XBig12= 9.91D-10 1.97D-06. 34 vectors produced by pass 8 Test12= 1.61D-13 1.00D-09 XBig12= 9.79D-12 2.35D-07. 3 vectors produced by pass 9 Test12= 1.61D-13 1.00D-09 XBig12= 1.00D-13 1.82D-08. 3 vectors produced by pass 10 Test12= 1.61D-13 1.00D-09 XBig12= 1.15D-15 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1503 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 496.35 Bohr**3. 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Gaussian 16 6-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 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chk=CoIII_alk_iso_ins_T.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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_iso_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 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 -0.0568071853 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0863933 0.0648360 0.0477374 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= 1697 1693 1694 1696 1697 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3322.38113804009 -3322.61975292713 -0.238614887045 -3323.35440550126 -0.734652574126 -3323.35517654070 -0.000771039438 -3323.35572268129 -0.000546140594 -3323.35580758292 -0.000084901628 -3323.35581537899 -0.000007796068 -3323.35581658739 -0.000001208406 -3323.35581709248 -0.000000505083 -3323.35581757563 -0.000000483155 -3323.35581822737 -0.000000651741 -3323.35581890282 -0.000000675452 -3323.35581946492 -0.000000562100 -3323.35581992965 -0.000000464728 -3323.35582056737 -0.000000637715 -3323.35582121035 -0.000000642985 -3323.35582177743 -0.000000567073 -3323.35582212946 -0.000000352035 -3323.35582233489 -0.000000205432 -3323.35582242803 -0.000000093132 -3323.35582251669 -0.000000088667 -3323.35582259980 -0.000000083105 -3323.35582270003 -0.000000100235 -3323.35582279246 -0.000000092427 -3323.35582284403 -0.000000051567 -3323.35582286722 -0.000000023195 -3323.35582287917 -0.000000011944 -3323.35582288485 -0.000000005679 -3323.35582288793 -0.000000003083 -3323.35582288968 -0.000000001754 -3323.35582289068 -0.000000000994 -3323.35582289114 -0.000000000467 -3323.35582289 33 2.3386 3.311998528207e+03 -1.815380320193e+04 6.345761351844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 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. 2.3386 -3323.35582289126 -3323.35582289 2.3386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.08974 -0.00221 0.00073 0.00003 0.00162 -0.00038 0.05660 0.00011 0.00010 0.00042 -0.00220 -0.00034 0.02418 0.00032 0.00003 0.00096 0.00117 0.00035 0.00010 -0.00002 -0.00001 0.00003 -0.00004 -0.00015 0.00003 0.00002 0.00005 0.00037 -0.00001 0.00019 0.00134 0.02990 0.00715 0.00032 -0.00015 -0.00020 0.00303 -0.00012 -0.00003 -0.00009 0.09527 -0.00853 0.00289 -0.00057 -0.00051 -0.02771 0.00076 -0.00116 0.00029 -0.00011 0.00003 0.00012 -0.00003 -0.00001 -0.00004 -0.00000 0.00002 -0.00114 -0.12594 -0.01103 -0.01317 -0.00117 -0.00267 47.47063 -1.24100 0.40800 0.01724 0.90915 -0.21246 9.14378 0.24653 0.22146 0.93370 -1.23733 -0.19074 3.90594 0.17719 0.05788 0.54181 0.65912 0.77108 0.22398 -0.00879 -0.02025 0.05905 -0.08367 -0.08394 0.07064 0.04594 0.09519 0.20590 -0.01298 0.10599 0.75285 -9.06214 4.02175 0.71044 -0.33929 -0.44121 1.70506 -0.27257 -0.06833 -0.19345 -28.87565 -19.05593 1.62650 -1.26631 -1.14036 -15.57400 0.42940 -0.65409 0.16175 -0.05947 0.05732 0.06921 -0.07084 -0.00283 -0.08239 -0.00404 0.04206 -0.63954 -70.79086 -6.19866 -29.43636 -2.61520 -5.96366 16.93870 -0.44282 0.14558 0.00615 0.32441 -0.07581 3.26273 0.08797 0.07902 0.33317 -0.44151 -0.06806 1.39374 0.06323 0.02065 0.19333 0.23519 0.27514 0.07992 -0.00314 -0.00723 0.02107 -0.02986 -0.02995 0.02520 0.01639 0.03397 0.07347 -0.00463 0.03782 0.26864 -3.23360 1.43506 0.25350 -0.12107 -0.15743 0.60841 -0.09726 -0.02438 -0.06903 -10.30355 -6.79963 0.58038 -0.45185 -0.40691 -5.55719 0.15322 -0.23340 0.05772 -0.02122 0.02045 0.02470 -0.02528 -0.00101 -0.02940 -0.00144 0.01501 -0.22820 -25.25994 -2.21184 -10.50362 -0.93317 -2.12798 15.83450 -0.41395 0.13609 0.00575 0.30326 -0.07087 3.05004 0.08223 0.07387 0.31145 -0.41273 -0.06363 1.30288 0.05910 0.01931 0.18073 0.21986 0.25721 0.07471 -0.00293 -0.00675 0.01970 -0.02791 -0.02800 0.02356 0.01532 0.03175 0.06868 -0.00433 0.03535 0.25112 -3.02281 1.34151 0.23698 -0.11318 -0.14717 0.56875 -0.09092 -0.02279 -0.06453 -9.63188 -6.35638 0.54254 -0.42240 -0.38038 -5.19493 0.14323 -0.21818 0.05395 -0.01984 0.01912 0.02309 -0.02363 -0.00094 -0.02748 -0.00135 0.01403 -0.21333 -23.61329 -2.06765 -9.81891 -0.87234 -1.98926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.435817 0.021733 0.005606 0.001800 -0.001533 -0.008411 0.024805 0.004322 -0.001694 -0.011323 0.021616 0.008167 0.051642 0.002097 0.004978 -0.004434 0.002916 -0.011442 -0.000260 0.000672 0.000834 0.000061 0.000493 0.001576 0.002030 0.000655 0.001732 0.009703 0.003657 0.008477 0.020667 0.130359 -0.006792 -0.000540 -0.003512 -0.002870 0.007194 0.002599 0.003724 0.006174 -0.218049 -0.006631 -0.004554 -0.000648 -0.000383 0.016430 -0.001963 0.000769 -0.002422 -0.000946 -0.000411 -0.001633 -0.005003 -0.000061 -0.000406 -0.000905 -0.000478 0.057538 0.083613 0.010281 0.003205 0.003363 -0.004227 -0.606789 -0.005784 -0.001559 0.001941 0.005500 0.022614 0.032017 -0.001724 0.004106 0.022074 -0.011591 -0.002522 -0.010265 -0.002270 -0.002455 0.011935 0.002861 0.019105 0.002369 0.000636 0.000058 0.000923 0.000400 -0.000410 -0.000843 0.000121 -0.000746 -0.008914 -0.003462 -0.024243 -0.015334 -0.157535 -0.008451 -0.002657 -0.003731 -0.002924 -0.003058 0.000455 -0.001542 -0.003309 -0.090633 -0.002770 0.001251 0.001712 0.001395 -0.019538 0.003558 0.000241 0.002371 0.000760 0.000470 0.001312 0.005078 -0.000422 0.000252 0.000659 0.000264 0.010348 -0.310958 -0.004040 0.001179 0.003300 0.013407 2.042606 -0.015949 -0.004048 -0.003740 -0.003966 -0.014203 -0.056821 -0.002598 -0.002412 -0.010752 -0.010025 -0.005645 -0.041377 0.000174 -0.002522 -0.007502 -0.005776 -0.007663 -0.002109 -0.001308 -0.000892 -0.000984 -0.000893 -0.001166 -0.001187 -0.000775 -0.000986 -0.000789 -0.000195 0.015766 -0.005333 0.027176 0.015242 0.003198 0.007243 0.005794 -0.004136 -0.003054 -0.002182 -0.002865 0.308681 0.009400 0.003303 -0.001064 -0.001012 0.003108 -0.001595 -0.001011 0.000051 0.000185 -0.000059 0.000321 -0.000075 0.000483 0.000154 0.000246 0.000214 -0.067885 0.227345 -0.006240 -0.004384 -0.006663 -0.009180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 1.761548 -0.011193 -0.006121 -0.004692 -0.006238 -0.009478 -0.100204 -0.002365 -0.002096 0.000784 0.004738 0.002760 0.062165 0.003880 0.000679 0.015397 0.006523 0.004864 0.003008 -0.001946 -0.001358 -0.001392 -0.001355 0.001575 0.000952 0.001350 0.001095 0.003477 0.002840 0.007087 0.017317 0.035600 0.000126 0.001036 0.000065 -0.000458 0.005859 0.005034 0.002767 0.002182 0.030305 -0.008979 0.003882 -0.001207 -0.001517 0.011200 -0.002003 -0.000506 -0.000132 -0.000446 -0.000583 0.000399 0.001826 0.000014 -0.000207 0.000799 0.000060 0.029592 0.200075 0.006228 -0.003246 -0.009497 -0.009304 0.352212 0.000894 0.000567 0.000366 0.001019 0.001304 0.006803 0.000162 0.000259 0.000060 -0.001937 -0.000425 -0.011827 -0.000470 -0.000042 -0.001993 -0.000041 0.000321 -0.000249 0.000138 0.000414 0.000221 -0.000180 -0.000248 0.000317 -0.000047 -0.000685 0.009363 0.005330 0.025457 0.007616 -0.119032 0.005998 0.003379 0.000554 0.003519 -0.001896 -0.001217 0.000783 -0.001870 0.014658 -0.016961 -0.008373 -0.000905 0.000423 0.013984 -0.002580 -0.000328 -0.000662 -0.000482 -0.000382 0.000208 0.000535 -0.000066 -0.000223 0.000633 -0.000005 0.001225 0.064985 -0.009149 -0.000029 -0.001090 0.009691 0.647549 0.000618 -0.000129 -0.000822 -0.001441 -0.003004 -0.004412 -0.000069 -0.000740 -0.004456 -0.000536 -0.000381 -0.006619 0.000469 -0.000033 -0.006776 -0.000515 -0.002055 -0.000420 -0.000147 -0.000319 -0.000282 0.000191 -0.000114 0.000123 -0.000160 -0.000261 -0.001130 0.001710 0.000029 0.005077 0.039412 -0.000979 0.000878 0.002430 -0.002544 -0.000830 -0.001092 0.000347 -0.000284 -0.099134 0.021358 -0.008299 0.000694 0.000873 -0.014778 0.000693 0.001657 0.005155 0.000222 0.000887 0.001428 0.006668 0.002047 0.000620 0.001604 0.000759 0.001387 -0.130063 0.020753 -0.002201 -0.004751 -0.008817 0.7803 -0.6248 0.0266 0.5772 0.7031 -0.4153 0.2408 0.3394 0.9093 -2.8343 0.4567 2.3776 -357.915 57.676 300.239 -127.713 20.58 107.133 -119.388 19.239 100.149 1 Co 59 -0.0604 -0.1251 0.9903 0.3293 0.9341 0.1381 0.9423 -0.3345 0.0153 -0.0161 -0.0096 0.0257 -2.158 -1.294 3.451 -0.77 -0.462 1.232 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2.16425 2.16660 2.16969 2.17577 2.17837 2.18586 2.18785 2.19197 2.19692 2.19897 2.20144 2.21008 2.21693 2.22340 2.23287 2.24008 2.25516 2.25996 2.27213 2.27671 2.28434 2.28905 2.29506 2.29708 2.30121 2.30592 2.30619 2.31326 2.32432 2.33987 2.34358 2.35493 2.36118 2.36638 2.36855 2.37640 2.37944 2.39177 2.39949 2.40651 2.41187 2.41657 2.41966 2.42543 2.43018 2.43070 2.43334 2.43585 2.44121 2.44920 2.45153 2.45402 2.45789 2.46107 2.47387 2.48417 2.49217 2.49570 2.50156 2.50970 2.51413 2.52117 2.53137 2.53530 2.54702 2.54948 2.55993 2.56420 2.56864 2.57514 2.57945 2.58094 2.58323 2.59230 2.59634 2.60740 2.61430 2.62131 2.62717 2.63187 2.63528 2.63908 2.65480 2.65679 2.66530 2.67238 2.68649 2.69426 2.70516 2.70710 2.70884 2.71752 2.72507 2.72921 2.73869 2.74126 2.74479 2.75021 2.75417 2.75828 2.76123 2.76285 2.76987 2.77108 2.77579 2.78419 2.79152 2.79562 2.80019 2.81106 2.81538 2.81895 2.82176 2.82801 2.83119 2.83366 2.84146 2.84604 2.84871 2.85173 2.85654 2.85738 2.86613 2.86982 2.87533 2.87887 2.88141 2.88570 2.88595 2.89227 2.89700 2.90041 2.90456 2.90681 2.91026 2.91054 2.91421 2.91845 2.92280 2.92466 2.93019 2.93122 2.93587 2.94116 2.94403 2.94571 2.95171 2.95362 2.95886 2.96113 2.96627 2.96831 2.97236 2.98048 2.98106 2.99265 2.99586 2.99852 2.99970 3.00484 3.00768 3.01262 3.01308 3.01513 3.01913 3.02131 3.02682 3.02815 3.03103 3.03695 3.03938 3.04086 3.04409 3.04711 3.05223 3.05526 3.06043 3.06448 3.06806 3.07039 3.07189 3.07835 3.08095 3.08284 3.08623 3.09032 3.09156 3.09700 3.09911 3.10430 3.10582 3.10914 3.11010 3.11412 3.11852 3.12074 3.12269 3.12615 3.12978 3.13358 3.13800 3.14082 3.14452 3.14875 3.15206 3.15415 3.15667 3.16251 3.16711 3.17025 3.17589 3.18015 3.18158 3.18214 3.18674 3.18999 3.19157 3.19682 3.20127 3.20580 3.20951 3.21290 3.21475 3.21695 3.22140 3.22421 3.22870 3.23592 3.24078 3.24241 3.24414 3.24589 3.24893 3.25304 3.25513 3.25705 3.26034 3.26317 3.26985 3.27368 3.27732 3.28036 3.28577 3.28862 3.29172 3.29495 3.30242 3.30349 3.30845 3.30910 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57.35428 57.45943 57.51101 4.7158 -2.0330 -0.2074 5.1396 -194.1206 -195.1265 -213.8296 0.9825 7.7720 5.6744 6.9050 5.8991 -12.8041 0.9825 7.7720 5.6744 -75.6530 500.2200 423.2435 2.1572 168.9696 156.0897 -42.8938 115.8130 85.8795 14.6514 -10832.6484 -12319.1417 -5657.3387 1048.8274 602.0610 1275.0301 -1922.3964 624.0117 -1696.6256 -3898.2862 -2760.6877 -2645.4011 -538.7923 40.9606 292.7814 GINC-NODO01 AIMARA 2025-09-06T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3323.3558229 S2=2.338589 S2-1=0. S2A=2.005585 RMSD=3.853e-09 Dipole=1.4063371,0.501945,0.9844463 Quadrupole=5.133663,4.3858461,-9.5195092,0.7304872,5.7782927,4.2187781 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5332409896 -0.2805018442 -0.1382868648 0 -1.139229591 0.8937230373 -0.2704363467 0 -2.167850451 1.8285243162 -0.3293757375 0 -1.830912211 3.1730069338 -0.4736992703 0 -0.4968566475 3.5523389817 -0.5525189691 0 0.469065275 2.5532096722 -0.481314559 0 0.1462518018 1.2707320492 -0.3455928524 0 -3.2128914322 1.5265225817 -0.2647267411 0 -0.1999796683 4.5945060186 -0.6676849337 0 1.5346074011 2.7862056865 -0.5388634303 0 -1.360790179 -0.5685261223 -0.1222012052 0 -2.6277428561 -1.1371655107 -0.0533552191 0 -0.249573873 -1.3300528815 -0.0577819116 0 -2.7352482552 -2.5180621012 0.0914992827 0 -3.5229641817 -0.5191033039 -0.115964462 0 -0.3582543187 -2.6513214161 0.0782643582 0 -1.5880868168 -3.2954375993 0.1597022848 0 0.567749886 -3.2259276705 0.1154630715 0 -1.6273842402 -4.3785075658 0.2702066048 0 -2.9392202468 4.2026027717 -0.5147475675 0 -3.9313040256 3.811618972 -1.3180486484 0 -2.509002184 5.3851218844 -0.9499009893 0 -3.4625253869 4.3865938421 0.700886347 0 -4.1135636281 -3.1367801363 0.1821622011 0 -4.8727061235 -2.7695303184 -0.8531924111 0 -4.06722947 -4.4667007482 0.1982913341 0 -4.739567368 -2.7390735393 1.2931182931 0 3.9340847519 0.8750166722 1.7277091296 0 4.7826708593 1.1817703625 2.3389791808 0 2.8096915958 0.3426949185 2.391614976 0 4.0159086856 1.1029680477 0.3445805398 0 3.1049604071 0.813426714 -0.496790169 0 2.8261749408 0.2203523157 3.8892605198 0 3.7226133517 0.6614060017 4.3419446639 0 1.927671154 0.7019998201 4.3033505067 0 2.7751541708 -0.8473249672 4.1560505101 0 5.2356911814 1.7607922414 -0.2343113549 0 4.9329248602 2.6660875651 -0.7826058694 0 5.974469045 2.0276846312 0.5310208497 0 5.695849249 1.0771046989 -0.9646165747 0 1.7504571239 -0.0519432389 1.8176857464 0 2.3642071939 -1.3808091659 -2.3876147106 0 4.6020874982 -3.7741852493 -1.9254608816 0 5.0279169239 -4.6879444449 -2.3487919964 0 5.2014541427 -3.2392041881 -1.1845210134 0 3.3964913944 -3.3178752766 -2.3018754112 0 2.5741670005 -3.9869388404 -3.3501536217 0 3.168054397 -4.701890324 -4.4025075326 0 1.1731229083 -3.9177508145 -3.2990536696 0 2.3848075286 -5.3437494822 -5.359239102 0 4.2568188486 -4.7431267446 -4.4830902281 0 0.3889607539 -4.5609546058 -4.2559204755 0 0.6878044106 -3.3648045492 -2.4911194646 0 0.9919114281 -5.2782284553 -5.2888611569 0 2.8668468842 -5.8919094213 -6.1722920201 0 -0.7001297199 -4.5011579661 -4.191335972 0 0.379221528 -5.7797621933 -6.0416946962 0 2.8005481539 -2.1049744101 -1.6823882241 0 2.6922223977 -1.8715368578 -0.3755607166 0 3.1414516211 -2.6037972032 0.8335290798 0 3.4446470933 -3.6283832634 0.5619728509 0 4.0092095121 -2.1013153478 1.2887444822 0 2.3495455257 -2.6548869691 1.5945061676 Gaussian 16 6-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/rC:1.5332,-.2805,-.1383;-1.1392,.8937,-.2704;-2.1679,1.8285,-.3294;-1.8309,3.173,-.4737;-.4969,3.5523,-.5525;.4691,2.5532,-.4813;.1463,1.2707,-.3456;-3.2129,1.5265,-.2647;-.2,4.5945,-.6677;1.5346,2.7862,-.5389;-1.3608,-.5685,-.1222;-2.6277,-1.1372,-.0534;-.2496,-1.3301,-.0578;-2.7352,-2.5181,.0915;-3.523,-.5191,-.116;-.3583,-2.6513,.0783;-1.5881,-3.2954,.1597;.5677,-3.2259,.1155;-1.6274,-4.3785,.2702;-2.9392,4.2026,-.5147;-3.9313,3.8116,-1.318;-2.509,5.3851,-.9499;-3.4625,4.3866,.7009;-4.1136,-3.1368,.1822;-4.8727,-2.7695,-.8532;-4.0672,-4.4667,.1983;-4.7396,-2.7391,1.2931;3.9341,.875,1.7277;4.7827,1.1818,2.339;2.8097,.3427,2.3916;4.0159,1.103,.3446;3.105,.8134,-.4968;2.8262,.2204,3.8893;3.7226,.6614,4.3419;1.9277,.702,4.3034;2.7752,-.8473,4.1561;5.2357,1.7608,-.2343;4.9329,2.6661,-.7826;5.9745,2.0277,.531;5.6958,1.0771,-.9646;1.7505,-.0519,1.8177;2.3642,-1.3808,-2.3876;4.6021,-3.7742,-1.9255;5.0279,-4.6879,-2.3488;5.2015,-3.2392,-1.1845;3.3965,-3.3179,-2.3019;2.5742,-3.9869,-3.3502;3.1681,-4.7019,-4.4025;1.1731,-3.9178,-3.2991;2.3848,-5.3437,-5.3592;4.2568,-4.7431,-4.4831;.389,-4.561,-4.2559;.6878,-3.3648,-2.4911;.9919,-5.2782,-5.2889;2.8668,-5.8919,-6.1723;-.7001,-4.5012,-4.1913;.3792,-5.7798,-6.0417;2.8005,-2.105,-1.6824;2.6922,-1.8715,-.3756;3.1415,-2.6038,.8335;3.4446,-3.6284,.562;4.0092,-2.1013,1.2887;2.3495,-2.6549,1.5945;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_iso_ins_T.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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_iso_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 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 0.0863933 0.0648360 0.0477374 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= 1697 1693 1694 1696 1697 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3323.57003015668 -3323.59851747571 -0.028487319022 -3323.58784017580 0.010677299906 -3323.42013413559 0.167706040210 -3323.61862959728 -0.198495461694 -3323.62765529476 -0.009025697476 -3323.62876989999 -0.001114605227 -3323.62886067982 -0.000090779836 -3323.62888059682 -0.000019916996 -3323.62889843376 -0.000017836939 -3323.62891520120 -0.000016767443 -3323.62892620319 -0.000011001988 -3323.62893518138 -0.000008978192 -3323.62894460131 -0.000009419933 -3323.62897086590 -0.000026264583 -3323.62899812925 -0.000027263349 -3323.62899823448 -0.000000105235 -3323.62900893951 -0.000010705026 -3323.62901556005 -0.000006620545 -3323.62901906953 -0.000003509474 -3323.62902441514 -0.000005345617 -3323.62903568469 -0.000011269543 -3323.62904341380 -0.000007729110 -3323.62903884090 0.000004572893 -3323.62901350491 0.000025335991 -3323.62904282412 -0.000029319212 -3323.62907319570 -0.000030371579 -3323.62910765605 -0.000034460349 -3323.62913164357 -0.000023987521 -3323.62908604999 0.000045593579 -3323.62903289674 0.000053153250 -3323.62903649695 -0.000003600207 -3323.62903650 33 2.1608 3.313917993966e+03 -1.815656619271e+04 6.346274856073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 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. 2.1608 -3323.62901948346 -3323.62917180494 -3323.62926916737 -3323.62936758546 -3323.62949875642 -3323.62953430745 -3323.62953479169 -3323.62953479202 -0.000152321483 -0.000097362432 -0.000098418086 -0.000131170964 -0.000035551027 -0.000000484244 -0.000000000331 -3323.62953479 2.1164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.66558 -0.00050 0.00001 0.00084 0.00009 -0.00047 0.02814 0.00009 0.00013 0.00009 -0.00268 0.00023 0.00602 -0.00093 -0.00018 -0.00117 0.00095 0.00019 -0.00003 -0.00025 0.00006 0.00003 0.00008 0.00032 -0.00020 0.00003 -0.00030 0.00311 -0.00063 -0.00630 -0.00178 0.01638 0.01159 0.00068 -0.00038 -0.00045 0.00182 -0.00009 -0.00030 -0.00007 0.10786 -0.00279 0.00086 -0.00024 -0.00019 -0.00900 -0.00025 -0.00057 0.00013 -0.00013 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00000 0.01323 -0.07519 -0.00242 -0.00595 -0.00037 -0.00116 352.06347 -0.27945 0.00806 0.47003 0.05014 -0.26144 4.54540 0.20525 0.30158 0.19551 -1.50550 0.12705 0.97223 -0.52501 -0.39374 -0.65725 0.53167 0.42009 -0.05634 -0.13932 0.12100 0.06170 0.16350 0.17970 -0.42884 0.06820 -0.62696 1.74871 -1.41339 -3.54092 -1.00134 -4.96327 6.51547 1.51784 -0.84946 -1.00346 1.02315 -0.19841 -0.67203 -0.16371 -32.69357 -6.23564 0.48344 -0.54347 -0.41381 -5.05729 -0.14331 -0.31992 0.07031 -0.07481 0.01670 0.00269 -0.07650 0.00703 -0.07057 0.01279 -0.00235 7.43428 -42.26618 -1.36163 -13.29358 -0.82771 -2.59308 125.62500 -0.09971 0.00288 0.16772 0.01789 -0.09329 1.62191 0.07324 0.10761 0.06976 -0.53720 0.04533 0.34692 -0.18734 -0.14050 -0.23452 0.18971 0.14990 -0.02010 -0.04971 0.04318 0.02202 0.05834 0.06412 -0.15302 0.02434 -0.22371 0.62398 -0.50433 -1.26349 -0.35730 -1.77102 2.32488 0.54160 -0.30311 -0.35806 0.36509 -0.07080 -0.23980 -0.05842 -11.66588 -2.22503 0.17250 -0.19392 -0.14766 -1.80457 -0.05114 -0.11416 0.02509 -0.02670 0.00596 0.00096 -0.02730 0.00251 -0.02518 0.00456 -0.00084 2.65274 -15.08163 -0.48586 -4.74348 -0.29535 -0.92528 117.43573 -0.09321 0.00269 0.15679 0.01673 -0.08721 1.51618 0.06846 0.10060 0.06521 -0.50218 0.04238 0.32430 -0.17512 -0.13134 -0.21924 0.17735 0.14013 -0.01879 -0.04647 0.04036 0.02058 0.05454 0.05994 -0.14304 0.02275 -0.20913 0.58331 -0.47146 -1.18112 -0.33401 -1.65557 2.17333 0.50630 -0.28335 -0.33472 0.34129 -0.06618 -0.22417 -0.05461 -10.90540 -2.07999 0.16126 -0.18128 -0.13803 -1.68693 -0.04780 -0.10672 0.02345 -0.02496 0.00557 0.00090 -0.02552 0.00234 -0.02354 0.00427 -0.00079 2.47981 -14.09848 -0.45419 -4.43426 -0.27609 -0.86496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -2.039540 0.016192 0.006254 -0.001293 0.000150 -0.009791 0.016781 0.003790 -0.001324 -0.010091 0.023170 0.004109 0.018052 0.007316 0.004593 0.003069 -0.000330 -0.008607 -0.000158 0.000635 0.001342 -0.000146 0.001243 0.001541 0.000386 0.000951 -0.000437 0.001729 0.003679 0.008272 0.014496 0.102514 -0.009958 -0.000350 -0.003390 -0.003576 0.003577 0.002193 0.003465 0.005430 -0.262978 -0.009719 0.000121 -0.000082 0.001075 0.004574 -0.001584 -0.000323 -0.002687 -0.000666 -0.000448 -0.001224 -0.004442 -0.000694 -0.000432 -0.000806 -0.000507 0.014978 0.035950 0.000994 0.000030 0.004162 -0.007040 -0.641219 -0.007837 -0.000038 -0.001211 0.006264 0.015380 0.026565 -0.001453 0.003516 0.019541 -0.006377 -0.004262 -0.004250 0.003138 -0.002472 0.012169 0.000648 0.016598 0.002007 0.000528 -0.000222 0.000954 0.000231 -0.000289 0.000017 0.000139 0.000474 0.012698 -0.002964 -0.028899 -0.011445 -0.092299 -0.011238 -0.002877 -0.004049 -0.002570 -0.001351 0.000509 -0.001079 -0.002736 -0.112340 -0.005519 0.000493 0.000990 0.000833 -0.004229 0.002030 0.000875 0.002430 0.000416 0.000386 0.000856 0.004489 0.000218 0.000213 0.000548 0.000238 0.008435 -0.113458 0.004018 0.004280 0.000917 0.011228 2.680759 -0.008355 -0.006217 0.002504 -0.006414 -0.005589 -0.043346 -0.002337 -0.002192 -0.009450 -0.016793 0.000153 -0.013803 -0.010454 -0.002121 -0.015238 -0.000318 -0.007991 -0.001849 -0.001163 -0.001120 -0.000808 -0.001474 -0.001252 -0.000403 -0.001090 -0.000037 -0.014427 -0.000715 0.020627 -0.003051 -0.010215 0.021195 0.003227 0.007439 0.006146 -0.002226 -0.002703 -0.002387 -0.002694 0.375318 0.015238 -0.000614 -0.000908 -0.001908 -0.000345 -0.000446 -0.000551 0.000258 0.000249 0.000062 0.000368 -0.000047 0.000476 0.000219 0.000258 0.000269 -0.023413 0.077507 -0.005012 -0.004310 -0.005078 -0.004187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.552601 -0.011682 -0.005451 -0.004329 -0.005133 -0.009349 -0.068719 -0.002204 -0.002051 0.000625 0.005846 0.001742 0.033689 0.003209 0.000410 0.013427 0.005002 0.007630 0.002966 -0.001838 -0.001628 -0.001358 -0.002229 0.001356 0.001015 0.001251 0.000878 -0.003332 0.003239 0.014847 0.016051 -0.053002 -0.000166 0.001459 -0.000305 -0.000413 0.004273 0.004563 0.002882 0.002571 -0.061471 -0.008595 -0.001785 -0.001364 -0.002948 0.002457 -0.001712 -0.000536 0.000119 -0.000330 -0.000689 0.000485 0.002195 0.000100 -0.000170 0.000846 0.000133 -0.002217 0.049647 -0.007223 -0.004895 -0.009175 -0.007312 1.027724 0.003720 0.000248 0.000890 0.000582 0.000711 0.006604 0.000160 0.000280 0.000006 -0.004041 -0.000361 -0.014940 -0.000455 -0.000004 -0.003024 0.001528 -0.000108 -0.000216 0.000210 0.000328 0.000077 -0.000541 -0.000317 0.000024 0.000022 0.000328 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2.66959 2.67508 2.68450 2.69028 2.69236 2.69967 2.70273 2.70424 2.70610 2.71305 2.71391 2.72709 2.72840 2.73469 2.73865 2.74465 2.74664 2.75564 2.75988 2.76176 2.76539 2.76855 2.77041 2.77470 2.77764 2.78251 2.78491 2.78968 2.79314 2.79934 2.80109 2.80603 2.80890 2.81420 2.82179 2.82332 2.83517 2.83731 2.84020 2.84150 2.84355 2.84511 2.85291 2.85521 2.86270 2.86352 2.86846 2.87279 2.87420 2.87711 2.87920 2.88466 2.88748 2.89080 2.89252 2.89398 2.89966 2.90154 2.90518 2.91225 2.92075 2.92698 2.93197 2.93532 2.93861 2.94231 2.94453 2.94939 2.95032 2.95798 2.95939 2.96116 2.96738 2.96874 2.97310 2.97890 2.98091 2.98586 2.98807 2.99353 2.99506 3.00120 3.00409 3.00430 3.00657 3.01173 3.01296 3.01525 3.02200 3.02327 3.02647 3.02804 3.02892 3.03299 3.03661 3.03886 3.04320 3.04813 3.05143 3.05273 3.05625 3.06310 3.06461 3.06904 3.07025 3.07528 3.07939 3.08407 3.08965 3.09189 3.10004 3.10277 3.10543 3.10758 3.11033 3.11840 3.12034 3.12401 3.12963 3.13293 3.13841 3.14103 3.14190 3.14503 3.15455 3.15840 3.16108 3.16419 3.16832 3.17126 3.17347 3.18179 3.18386 3.18864 3.18928 3.19055 3.19546 3.20182 3.20364 3.20487 3.20954 3.21209 3.21505 3.21973 3.22413 3.22679 3.23025 3.23230 3.23929 3.24289 3.24445 3.24707 3.25193 3.25341 3.26008 3.26411 3.26525 3.27052 3.27253 3.27756 3.28133 3.28202 3.28706 3.29027 3.29165 3.29706 3.29951 3.30234 3.30802 3.31024 3.31706 3.31855 3.32420 3.32591 3.33151 3.33511 3.34246 3.34523 3.35353 3.35644 3.36062 3.36547 3.36881 3.37245 3.37647 3.37977 3.38462 3.39191 3.39938 3.40775 3.40977 3.41087 3.41532 3.41650 3.42129 3.42558 3.42975 3.43704 3.43808 3.44162 3.44784 3.44898 3.45359 3.45684 3.46221 3.46479 3.46846 3.47216 3.47692 3.47807 3.48241 3.48549 3.49381 3.50238 3.51290 3.51366 3.51705 3.51947 3.52512 3.52994 3.53524 3.54257 3.54507 3.54898 3.55405 3.55806 3.56007 3.56236 3.56371 3.56677 3.57008 3.57240 3.57637 3.57886 3.58146 3.58868 3.59213 3.59378 3.59710 3.59734 3.60768 3.61146 3.61221 3.61743 3.62187 3.62391 3.62965 3.63472 3.63968 3.64691 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4.96444 4.96759 4.96832 4.97277 4.97760 4.99527 5.00487 5.02049 5.03041 5.04092 5.05043 5.05799 5.06097 5.06702 5.06770 5.08491 5.08536 5.09072 5.09681 5.10503 5.11319 5.11709 5.12316 5.12858 5.13914 5.14118 5.15460 5.16107 5.16654 5.18643 5.19022 5.19553 5.20334 5.21372 5.21651 5.22343 5.23233 5.23475 5.24108 5.24859 5.25662 5.25943 5.26568 5.26725 5.27603 5.28605 5.29258 5.29914 5.30644 5.31532 5.32589 5.33228 5.33410 5.34076 5.34413 5.35256 5.35685 5.36487 5.37122 5.37359 5.37772 5.38254 5.38909 5.39477 5.40220 5.40964 5.41539 5.41779 5.42070 5.42537 5.42913 5.43702 5.44327 5.44979 5.46578 5.47039 5.47263 5.48232 5.49087 5.50103 5.52389 5.53147 5.54059 5.55657 5.55845 5.57898 5.58120 5.58677 5.60353 5.60922 5.62183 5.63250 5.63851 5.64737 5.66252 5.68476 5.69673 5.70836 5.72909 5.73541 5.75470 5.76920 5.77377 5.77691 5.78762 5.78896 5.79691 5.81110 5.81876 5.82480 5.83178 5.84519 5.86225 5.86984 5.90890 5.91067 5.92210 5.93557 5.94624 5.95903 5.96465 6.00724 6.11643 6.12463 6.12983 6.14689 6.15550 6.18030 6.19261 6.19491 6.21614 6.29284 6.32008 6.33525 6.35704 6.45530 6.51048 6.62031 6.63866 6.65719 6.75209 6.83431 6.84436 6.89090 6.93284 6.93452 6.97369 6.97538 6.97590 6.97634 6.97836 6.98347 6.98477 6.99216 6.99260 6.99295 6.99620 6.99979 7.00442 7.01087 7.01210 7.01475 7.02080 7.03316 7.04664 7.08554 7.11666 7.12184 7.12483 7.12896 7.15143 7.16226 7.20010 7.20362 7.22934 7.23669 7.28664 7.28866 7.32193 7.35724 7.39892 7.47294 7.51578 7.51685 7.53023 7.53409 7.58999 7.59967 7.67056 7.67708 7.75368 7.76026 7.78559 7.79066 8.40510 8.41093 8.43918 8.43983 8.44844 8.44977 8.59584 8.60023 8.61814 8.62897 8.71665 8.72554 8.84443 8.84790 8.92530 8.92913 8.94434 8.95410 9.05015 9.05869 9.10803 9.11536 9.15504 9.15725 9.17146 9.17260 9.26991 9.27707 9.33039 9.33799 10.08066 10.09004 10.09679 10.10425 10.10792 10.12283 10.13354 10.17104 10.20082 10.56760 10.64744 10.67864 10.70876 10.79465 10.88558 10.94632 22.78278 22.86395 22.93332 22.99744 23.00233 23.02118 23.06144 23.11346 23.20075 23.20225 23.20723 23.23880 23.28374 23.30561 23.31023 23.35991 23.36458 23.41857 23.45155 23.51956 23.57412 23.66270 23.68679 23.70700 23.73587 23.77793 23.81904 24.17767 32.99430 33.11241 44.45490 44.53841 57.38930 57.41448 57.47888 57.50240 57.60779 57.66027 4.5430 -1.1146 0.1843 4.6813 -194.2929 -195.4602 -212.3070 2.1904 8.6939 4.6996 6.3937 5.2265 -11.6203 2.1904 8.6939 4.6996 -86.4270 507.8753 425.3748 -7.6726 180.3847 161.7227 -46.2208 124.9113 93.4733 11.5354 -10814.7397 -12255.1650 -5659.3183 1103.5492 631.3984 1282.1227 -1950.5177 627.9788 -1752.4978 -3910.5035 -2758.5962 -2683.2636 -569.9895 66.5089 309.9103 GINC-NODO01 AIMARA 2025-09-06T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3323.6295348 S2=2.116436 S2-1=0. S2A=2.002712 RMSD=1.453e-11 Dipole=1.3383258,0.8632876,1.1385654 Quadrupole=4.7535957,3.8857936,-8.6393893,1.6285389,6.4637152,3.494031 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5332409896 -0.2805018442 -0.1382868648 0 -1.139229591 0.8937230373 -0.2704363467 0 -2.167850451 1.8285243162 -0.3293757375 0 -1.830912211 3.1730069338 -0.4736992703 0 -0.4968566475 3.5523389817 -0.5525189691 0 0.469065275 2.5532096722 -0.481314559 0 0.1462518018 1.2707320492 -0.3455928524 0 -3.2128914322 1.5265225817 -0.2647267411 0 -0.1999796683 4.5945060186 -0.6676849337 0 1.5346074011 2.7862056865 -0.5388634303 0 -1.360790179 -0.5685261223 -0.1222012052 0 -2.6277428561 -1.1371655107 -0.0533552191 0 -0.249573873 -1.3300528815 -0.0577819116 0 -2.7352482552 -2.5180621012 0.0914992827 0 -3.5229641817 -0.5191033039 -0.115964462 0 -0.3582543187 -2.6513214161 0.0782643582 0 -1.5880868168 -3.2954375993 0.1597022848 0 0.567749886 -3.2259276705 0.1154630715 0 -1.6273842402 -4.3785075658 0.2702066048 0 -2.9392202468 4.2026027717 -0.5147475675 0 -3.9313040256 3.811618972 -1.3180486484 0 -2.509002184 5.3851218844 -0.9499009893 0 -3.4625253869 4.3865938421 0.700886347 0 -4.1135636281 -3.1367801363 0.1821622011 0 -4.8727061235 -2.7695303184 -0.8531924111 0 -4.06722947 -4.4667007482 0.1982913341 0 -4.739567368 -2.7390735393 1.2931182931 0 3.9340847519 0.8750166722 1.7277091296 0 4.7826708593 1.1817703625 2.3389791808 0 2.8096915958 0.3426949185 2.391614976 0 4.0159086856 1.1029680477 0.3445805398 0 3.1049604071 0.813426714 -0.496790169 0 2.8261749408 0.2203523157 3.8892605198 0 3.7226133517 0.6614060017 4.3419446639 0 1.927671154 0.7019998201 4.3033505067 0 2.7751541708 -0.8473249672 4.1560505101 0 5.2356911814 1.7607922414 -0.2343113549 0 4.9329248602 2.6660875651 -0.7826058694 0 5.974469045 2.0276846312 0.5310208497 0 5.695849249 1.0771046989 -0.9646165747 0 1.7504571239 -0.0519432389 1.8176857464 0 2.3642071939 -1.3808091659 -2.3876147106 0 4.6020874982 -3.7741852493 -1.9254608816 0 5.0279169239 -4.6879444449 -2.3487919964 0 5.2014541427 -3.2392041881 -1.1845210134 0 3.3964913944 -3.3178752766 -2.3018754112 0 2.5741670005 -3.9869388404 -3.3501536217 0 3.168054397 -4.701890324 -4.4025075326 0 1.1731229083 -3.9177508145 -3.2990536696 0 2.3848075286 -5.3437494822 -5.359239102 0 4.2568188486 -4.7431267446 -4.4830902281 0 0.3889607539 -4.5609546058 -4.2559204755 0 0.6878044106 -3.3648045492 -2.4911194646 0 0.9919114281 -5.2782284553 -5.2888611569 0 2.8668468842 -5.8919094213 -6.1722920201 0 -0.7001297199 -4.5011579661 -4.191335972 0 0.379221528 -5.7797621933 -6.0416946962 0 2.8005481539 -2.1049744101 -1.6823882241 0 2.6922223977 -1.8715368578 -0.3755607166 0 3.1414516211 -2.6037972032 0.8335290798 0 3.4446470933 -3.6283832634 0.5619728509 0 4.0092095121 -2.1013153478 1.2887444822 0 2.3495455257 -2.6548869691 1.5945061676 Gaussian 16 6-Sep-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 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/rC:1.5332,-.2805,-.1383;-1.1392,.8937,-.2704;-2.1679,1.8285,-.3294;-1.8309,3.173,-.4737;-.4969,3.5523,-.5525;.4691,2.5532,-.4813;.1463,1.2707,-.3456;-3.2129,1.5265,-.2647;-.2,4.5945,-.6677;1.5346,2.7862,-.5389;-1.3608,-.5685,-.1222;-2.6277,-1.1372,-.0534;-.2496,-1.3301,-.0578;-2.7352,-2.5181,.0915;-3.523,-.5191,-.116;-.3583,-2.6513,.0783;-1.5881,-3.2954,.1597;.5677,-3.2259,.1155;-1.6274,-4.3785,.2702;-2.9392,4.2026,-.5147;-3.9313,3.8116,-1.318;-2.509,5.3851,-.9499;-3.4625,4.3866,.7009;-4.1136,-3.1368,.1822;-4.8727,-2.7695,-.8532;-4.0672,-4.4667,.1983;-4.7396,-2.7391,1.2931;3.9341,.875,1.7277;4.7827,1.1818,2.339;2.8097,.3427,2.3916;4.0159,1.103,.3446;3.105,.8134,-.4968;2.8262,.2204,3.8893;3.7226,.6614,4.3419;1.9277,.702,4.3034;2.7752,-.8473,4.1561;5.2357,1.7608,-.2343;4.9329,2.6661,-.7826;5.9745,2.0277,.531;5.6958,1.0771,-.9646;1.7505,-.0519,1.8177;2.3642,-1.3808,-2.3876;4.6021,-3.7742,-1.9255;5.0279,-4.6879,-2.3488;5.2015,-3.2392,-1.1845;3.3965,-3.3179,-2.3019;2.5742,-3.9869,-3.3502;3.1681,-4.7019,-4.4025;1.1731,-3.9178,-3.2991;2.3848,-5.3437,-5.3592;4.2568,-4.7431,-4.4831;.389,-4.561,-4.2559;.6878,-3.3648,-2.4911;.9919,-5.2782,-5.2889;2.8668,-5.8919,-6.1723;-.7001,-4.5012,-4.1913;.3792,-5.7798,-6.0417;2.8005,-2.105,-1.6824;2.6922,-1.8715,-.3756;3.1415,-2.6038,.8335;3.4446,-3.6284,.562;4.0092,-2.1013,1.2887;2.3495,-2.6549,1.5945;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_iso_ins_T.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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_iso_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 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 0.0863933 0.0648360 0.0477374 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= 1697 1693 1694 1696 1697 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3322.65245912995 -3322.70565917269 -0.053200042743 -3322.69000667044 0.015652502248 -3322.70853512496 -0.018528454519 -3322.70971897100 -0.001183846036 -3322.70991604444 -0.000197073443 -3322.71003753226 -0.000121487817 -3322.71015099993 -0.000113467675 -3322.71023443349 -0.000083433557 -3322.71026869158 -0.000034258090 -3322.71028605879 -0.000017367206 -3322.71029659856 -0.000010539778 -3322.71030611130 -0.000009512737 -3322.71031463919 -0.000008527891 -3322.71032303273 -0.000008393536 -3322.71032982225 -0.000006789522 -3322.71033406911 -0.000004246864 -3322.71033572544 -0.000001656326 -3322.71033625798 -0.000000532545 -3322.71033650251 -0.000000244525 -3322.71033659295 -0.000000090444 -3322.71033664775 -0.000000054795 -3322.71033668261 -0.000000034866 -3322.71033670845 -0.000000025834 -3322.71033672540 -0.000000016948 -3322.71033672886 -0.000000003460 -3322.71033672972 -0.000000000867 -3322.71033673016 -0.000000000435 -3322.71033673018 -0.000000000027 -3322.71033673042 -0.000000000235 -3322.71033673040 0.000000000023 -3322.71033673038 0.000000000014 -3322.71033673 33 2.2328 3.311747631375e+03 -1.815403206618e+04 6.346829791899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 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. 2.2328 -3322.71033673031 -3322.71033673 2.2328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.96969 -0.00076 0.00018 0.00084 0.00052 -0.00063 0.04334 0.00014 0.00014 0.00027 -0.00221 0.00017 0.01386 -0.00034 -0.00010 -0.00151 0.00091 0.00024 -0.00000 -0.00033 0.00009 0.00003 0.00013 0.00012 -0.00010 0.00002 -0.00014 -0.00038 -0.00024 -0.00308 -0.00068 0.01610 0.00890 0.00047 -0.00016 -0.00021 0.00232 -0.00005 -0.00018 -0.00005 0.10587 -0.00654 0.00236 -0.00051 -0.00048 -0.01830 0.00079 -0.00086 0.00046 -0.00008 0.00002 0.00010 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.01603 -0.11906 -0.00404 -0.01051 -0.00101 -0.00233 512.92500 -0.42644 0.10055 0.46951 0.28971 -0.35405 7.00176 0.32240 0.30590 0.59368 -1.24397 0.09617 2.23984 -0.19357 -0.21474 -0.84693 0.50973 0.53334 -0.00723 -0.18356 0.18127 0.06677 0.28188 0.06881 -0.20026 0.05141 -0.29444 -0.21519 -0.54224 -1.73124 -0.38227 -4.88092 5.00020 1.04418 -0.36176 -0.47330 1.30326 -0.10711 -0.41206 -0.11362 -32.08894 -14.60919 1.32882 -1.14374 -1.06524 -10.28620 0.44268 -0.48620 0.25814 -0.04492 0.03939 0.05740 -0.06338 -0.00918 -0.07158 0.00479 0.02966 9.01196 -66.92204 -2.26875 -23.49158 -2.26607 -5.21625 183.02439 -0.15216 0.03588 0.16753 0.10337 -0.12633 2.49840 0.11504 0.10915 0.21184 -0.44388 0.03432 0.79923 -0.06907 -0.07663 -0.30220 0.18188 0.19031 -0.00258 -0.06550 0.06468 0.02383 0.10058 0.02455 -0.07146 0.01834 -0.10506 -0.07678 -0.19349 -0.61775 -0.13640 -1.74163 1.78420 0.37259 -0.12908 -0.16889 0.46504 -0.03822 -0.14703 -0.04054 -11.45013 -5.21292 0.47416 -0.40811 -0.38010 -3.67037 0.15796 -0.17349 0.09211 -0.01603 0.01406 0.02048 -0.02262 -0.00327 -0.02554 0.00171 0.01058 3.21569 -23.87945 -0.80955 -8.38238 -0.80859 -1.86129 171.09336 -0.14224 0.03354 0.15661 0.09664 -0.11810 2.33554 0.10754 0.10204 0.19803 -0.41494 0.03208 0.74713 -0.06457 -0.07163 -0.28250 0.17003 0.17790 -0.00241 -0.06123 0.06046 0.02227 0.09403 0.02295 -0.06680 0.01715 -0.09821 -0.07178 -0.18087 -0.57748 -0.12751 -1.62810 1.66789 0.34830 -0.12067 -0.15788 0.43472 -0.03573 -0.13745 -0.03790 -10.70372 -4.87310 0.44325 -0.38151 -0.35532 -3.43111 0.14766 -0.16218 0.08611 -0.01498 0.01314 0.01915 -0.02114 -0.00306 -0.02388 0.00160 0.00989 3.00607 -22.32279 -0.75677 -7.83595 -0.75588 -1.73995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.991868 0.017504 0.007189 -0.002043 0.000644 -0.011637 0.024082 0.004018 -0.001426 -0.010566 0.023791 0.005027 0.026875 0.005618 0.004857 -0.000019 -0.000155 -0.010466 -0.000344 0.000625 0.001518 -0.000155 0.001233 0.001520 0.000969 0.000838 0.000473 0.005909 0.003546 0.003932 0.015335 0.131296 -0.008125 -0.000360 -0.003431 -0.003213 0.004527 0.002476 0.003532 0.005667 -0.214868 -0.008105 -0.002455 -0.000426 0.000313 0.010566 -0.001821 0.000255 -0.002625 -0.000819 -0.000435 -0.001426 -0.004757 -0.000344 -0.000418 -0.000850 -0.000494 0.042298 0.055617 0.004713 0.001593 0.003964 -0.005665 -0.656593 -0.009170 0.000430 -0.001842 0.007203 0.016168 0.031691 -0.001488 0.003774 0.020710 -0.007192 -0.004313 -0.006866 0.001450 -0.002513 0.013109 0.000986 0.017976 0.002277 0.000574 -0.000306 0.001005 0.000243 -0.000323 -0.000273 0.000166 -0.000027 -0.002215 -0.003247 -0.020626 -0.009145 -0.131351 -0.009491 -0.002778 -0.003925 -0.002720 -0.001637 0.000357 -0.001258 -0.002978 -0.139631 -0.004374 0.000743 0.001484 0.001059 -0.010455 0.002728 0.000462 0.002501 0.000593 0.000438 0.001081 0.004912 -0.000145 0.000234 0.000613 0.000256 0.010512 -0.234620 -0.001657 0.002307 0.002200 0.012619 2.648460 -0.008334 -0.007619 0.003885 -0.007847 -0.004531 -0.055773 -0.002530 -0.002348 -0.010144 -0.016600 -0.000714 -0.020009 -0.007068 -0.002344 -0.013089 -0.000831 -0.007510 -0.001932 -0.001199 -0.001212 -0.000849 -0.001476 -0.001198 -0.000695 -0.001004 -0.000447 -0.003695 -0.000300 0.016695 -0.006190 0.000055 0.017616 0.003137 0.007356 0.005932 -0.002889 -0.002833 -0.002274 -0.002689 0.354498 0.012479 0.001712 -0.001058 -0.001372 -0.000111 -0.000907 -0.000717 0.000125 0.000226 -0.000003 0.000346 -0.000155 0.000488 0.000184 0.000237 0.000238 -0.052810 0.179003 -0.003056 -0.003900 -0.006164 -0.006953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.068029 -0.011551 -0.006012 -0.004645 -0.005738 -0.009406 -0.086198 -0.002341 -0.002162 0.001196 0.005820 0.002317 0.044675 0.003548 0.000489 0.014538 0.005409 0.006534 0.002988 -0.001922 -0.001669 -0.001368 -0.002310 0.001470 0.001029 0.001309 0.000990 0.006889 0.003005 0.010557 0.014672 -0.013051 -0.000090 0.001209 -0.000139 -0.000488 0.004910 0.004648 0.002745 0.002312 -0.042482 -0.009590 0.001556 -0.001353 -0.002167 0.006346 -0.001729 -0.000557 -0.000019 -0.000392 -0.000644 0.000452 0.002032 0.000055 -0.000194 0.000830 0.000092 0.023320 0.125278 -0.000332 -0.003777 -0.009468 -0.008203 1.278145 0.002481 0.000297 0.001010 0.000519 0.001113 0.008139 0.000168 0.000268 -0.000087 -0.003202 -0.000340 -0.009708 -0.000415 -0.000028 -0.002868 0.000545 0.000098 -0.000250 0.000203 0.000342 0.000136 -0.000659 -0.000257 0.000158 -0.000017 -0.000135 0.009636 0.005440 0.023455 0.004480 -0.070889 0.006578 0.003566 0.000445 0.003480 -0.001390 -0.001148 0.000603 -0.001789 -0.029614 -0.015530 -0.005962 -0.000794 0.000014 0.009593 -0.001903 -0.000472 -0.000324 -0.000419 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1.40286 1.40586 1.40873 1.41305 1.41687 1.42021 1.42379 1.43220 1.43723 1.44041 1.44161 1.44887 1.45191 1.45686 1.45813 1.46163 1.46512 1.46879 1.47312 1.47644 1.48119 1.48809 1.48939 1.50093 1.50406 1.50498 1.51396 1.51610 1.51955 1.52244 1.52843 1.52949 1.53489 1.54555 1.54917 1.55006 1.55847 1.56223 1.57274 1.57413 1.57913 1.58481 1.58726 1.59865 1.60247 1.60731 1.61048 1.61590 1.61635 1.62116 1.62242 1.62585 1.63453 1.63915 1.64304 1.64702 1.65578 1.66398 1.67227 1.67519 1.68119 1.68394 1.68608 1.69258 1.69368 1.69870 1.70228 1.71368 1.71648 1.71734 1.72884 1.73171 1.73359 1.74386 1.74703 1.74973 1.75567 1.76759 1.76829 1.77262 1.77865 1.78686 1.79089 1.79395 1.80116 1.80319 1.81717 1.82103 1.83145 1.83386 1.83692 1.84894 1.85707 1.86286 1.87341 1.87616 1.88015 1.88967 1.89293 1.89641 1.90330 1.90476 1.91646 1.92001 1.92962 1.93703 1.94220 1.94446 1.95047 1.95368 1.95635 1.95858 1.96691 1.97282 1.97749 1.98237 1.99160 1.99753 2.00138 2.00785 2.01090 2.01643 2.01922 2.02196 2.03241 2.03486 2.04940 2.05477 2.05866 2.06223 2.06735 2.06962 2.07380 2.07816 2.08220 2.08818 2.10228 2.10657 2.11314 2.12049 2.12832 2.12960 2.13217 2.14156 2.15406 2.15822 2.16431 2.17248 2.18131 2.18441 2.18604 2.19437 2.19743 2.20585 2.21409 2.22070 2.22833 2.23420 2.24731 2.24938 2.25854 2.26404 2.26964 2.27778 2.28644 2.28768 2.29612 2.30074 2.30362 2.31102 2.31571 2.31804 2.32452 2.32856 2.33294 2.33511 2.33753 2.34327 2.35635 2.35767 2.36145 2.36586 2.37211 2.37801 2.38211 2.39182 2.39407 2.40432 2.40749 2.41234 2.41772 2.42477 2.43082 2.43186 2.43592 2.44672 2.45328 2.45948 2.46713 2.47386 2.47912 2.48610 2.49178 2.49640 2.50079 2.50542 2.50676 2.51335 2.52379 2.53619 2.54680 2.55348 2.55707 2.56274 2.57613 2.58528 2.59315 2.60591 2.61140 2.61200 2.61881 2.62222 2.62621 2.62860 2.63647 2.63731 2.64026 2.64522 2.64807 2.65107 2.65299 2.66143 2.66461 2.66642 2.67040 2.67642 2.68206 2.68810 2.69243 2.69372 2.69909 2.70107 2.70468 2.70640 2.71230 2.71311 2.71543 2.71676 2.72481 2.72617 2.73620 2.73845 2.74084 2.74972 2.75253 2.75565 2.76273 2.76651 2.76793 2.77367 2.77774 2.78134 2.78207 2.78756 2.79253 2.79427 2.80090 2.80289 2.80716 2.81237 2.81397 2.81990 2.82169 2.82362 2.82639 2.82854 2.83134 2.83530 2.83922 2.84192 2.84780 2.85448 2.86511 2.86572 2.86832 2.87563 2.87714 2.87976 2.88039 2.88360 2.88821 2.89142 2.89459 2.89791 2.89907 2.90578 2.90649 2.91425 2.91571 2.92029 2.92429 2.92916 2.92981 2.93356 2.93596 2.93693 2.93866 2.94161 2.94570 2.95000 2.95239 2.95638 2.95782 2.96038 2.96202 2.96738 2.97007 2.97412 2.97934 2.98002 2.98227 2.98618 2.99018 2.99427 2.99799 3.00143 3.00541 3.00910 3.00982 3.01457 3.01780 3.01999 3.02635 3.03095 3.03312 3.03910 3.04139 3.04603 3.05092 3.05552 3.05842 3.05963 3.06450 3.06813 3.07278 3.07449 3.07834 3.08131 3.08561 3.09034 3.09643 3.10105 3.10636 3.10753 3.11110 3.11484 3.11924 3.12068 3.12151 3.12546 3.13018 3.13100 3.13489 3.13737 3.14778 3.14886 3.15085 3.15528 3.15657 3.16111 3.16172 3.16253 3.16640 3.17092 3.17475 3.18023 3.18281 3.18434 3.18876 3.19316 3.19594 3.20045 3.20297 3.20731 3.21271 3.21523 3.22182 3.22288 3.22716 3.23076 3.23260 3.23518 3.23706 3.24145 3.24733 3.24903 3.25749 3.26145 3.26405 3.26709 3.27111 3.27183 3.27608 3.28316 3.28970 3.29201 3.29398 3.30059 3.30307 3.31027 3.31346 3.31708 3.32006 3.32525 3.32900 3.33086 3.33180 3.33923 3.34028 3.34426 3.34754 3.35186 3.35604 3.35794 3.36314 3.36417 3.36699 3.37525 3.37591 3.37993 3.38171 3.38474 3.39293 3.39803 3.40380 3.40855 3.41299 3.41850 3.42581 3.42657 3.43515 3.43899 3.44114 3.44168 3.44604 3.44990 3.45162 3.45315 3.45546 3.45974 3.46459 3.46587 3.46828 3.47092 3.47212 3.47654 3.47775 3.48169 3.48828 3.49000 3.49233 3.49757 3.50006 3.50804 3.51215 3.51371 3.51684 3.52115 3.52365 3.53154 3.54098 3.54293 3.54832 3.55103 3.55518 3.55941 3.56228 3.56759 3.57458 3.57753 3.58222 3.58804 3.59333 3.59646 3.59923 3.60465 3.61272 3.61524 3.62056 3.62547 3.63268 3.63897 3.64165 3.65095 3.65180 3.65495 3.66030 3.66237 3.66890 3.67176 3.67238 3.67428 3.68508 3.68842 3.69410 3.69790 3.70886 3.71274 3.71915 3.72341 3.72548 3.73344 3.73493 3.73979 3.74181 3.75031 3.75615 3.76041 3.76508 3.77105 3.77444 3.77705 3.78383 3.78430 3.79081 3.79201 3.79702 3.79880 3.80051 3.80556 3.81520 3.81573 3.81684 3.81893 3.82372 3.82787 3.83008 3.83598 3.83781 3.84146 3.84574 3.85166 3.85261 3.85724 3.86069 3.86180 3.86664 3.86801 3.87279 3.87449 3.87724 3.88090 3.88494 3.88993 3.89335 3.90000 3.90847 3.91287 3.92167 3.92498 3.92974 3.93579 3.93897 3.94739 3.95147 3.95320 3.95691 3.96023 3.96623 3.97045 3.97679 3.97856 3.98034 3.98722 3.99101 3.99527 3.99827 4.00111 4.00196 4.00438 4.01063 4.01152 4.02231 4.02263 4.02559 4.02978 4.03457 4.03976 4.04903 4.04984 4.05615 4.05903 4.06227 4.06468 4.06733 4.06976 4.07240 4.07508 4.07733 4.08214 4.08580 4.08649 4.09152 4.09910 4.10719 4.11150 4.11420 4.12158 4.12739 4.13001 4.14176 4.14448 4.14766 4.14967 4.15182 4.15728 4.16142 4.16667 4.16901 4.17436 4.17653 4.17909 4.18635 4.19114 4.19429 4.19847 4.20304 4.20595 4.21536 4.21926 4.22001 4.22855 4.23540 4.24257 4.24883 4.25481 4.25562 4.26415 4.27136 4.27667 4.28315 4.28846 4.29405 4.29552 4.31040 4.31393 4.31682 4.31747 4.32179 4.32909 4.32999 4.33358 4.34163 4.35292 4.35395 4.36163 4.36349 4.37092 4.37363 4.37828 4.38379 4.38727 4.39193 4.39685 4.40224 4.40431 4.40735 4.41374 4.42451 4.43764 4.44177 4.44725 4.45546 4.46906 4.47164 4.47383 4.48330 4.48835 4.50336 4.51813 4.52381 4.52453 4.52866 4.54339 4.54564 4.56602 4.57080 4.57223 4.57968 4.59672 4.59768 4.60962 4.61257 4.61846 4.61853 4.62733 4.63124 4.63923 4.64589 4.64878 4.65373 4.66027 4.67002 4.67127 4.67670 4.68550 4.69531 4.70013 4.70298 4.70591 4.72257 4.72492 4.73742 4.74374 4.74894 4.75389 4.75574 4.76201 4.76436 4.76851 4.76937 4.78443 4.78898 4.79981 4.81640 4.82204 4.82843 4.84698 4.85218 4.85723 4.86497 4.86998 4.87293 4.88600 4.88901 4.90293 4.90395 4.91377 4.92430 4.92666 4.93432 4.94178 4.94304 4.95053 4.96553 4.96738 4.97079 4.97984 4.98440 4.98943 4.99594 5.00320 5.00835 5.01999 5.03261 5.03301 5.03829 5.04632 5.04754 5.06060 5.06728 5.07247 5.07483 5.07946 5.08642 5.09933 5.10595 5.11055 5.11915 5.12001 5.12684 5.12991 5.13567 5.14021 5.14569 5.15480 5.15855 5.16323 5.17105 5.17784 5.18210 5.18735 5.18961 5.19234 5.20220 5.20710 5.21563 5.22135 5.22843 5.23734 5.24390 5.24622 5.26042 5.26434 5.28068 5.28895 5.29265 5.30116 5.32453 5.32788 5.33276 5.34543 5.34954 5.35444 5.36408 5.37890 5.38861 5.39341 5.40098 5.42507 5.44678 5.45500 5.46566 5.47763 5.47977 5.49610 5.50768 5.52052 5.52803 5.53799 5.55552 5.56724 5.56812 5.57389 5.58046 5.58815 5.59669 5.59982 5.61003 5.61980 5.62106 5.63379 5.64128 5.64979 5.69907 5.71310 5.72184 5.73692 5.76084 5.77286 5.78254 5.79359 5.88842 5.90626 5.91576 5.94878 5.95219 5.96049 5.99343 6.04896 6.06717 6.07259 6.08264 6.08434 6.14441 6.29616 6.35656 6.38758 6.48598 6.55728 6.56431 6.64165 6.68514 6.71994 6.81333 6.81498 6.82064 6.85187 6.85401 6.85442 6.85653 6.86143 6.86245 6.86974 6.87028 6.87086 6.87292 6.87629 6.88051 6.88580 6.88821 6.89048 6.89062 6.91756 6.94639 6.96644 6.99220 6.99694 6.99802 7.00215 7.02362 7.03327 7.07558 7.07910 7.10260 7.10851 7.15463 7.15635 7.19547 7.22981 7.27111 7.34171 7.37958 7.38066 7.39106 7.39444 7.44610 7.45413 7.53847 7.54417 7.61082 7.61715 7.64142 7.64596 8.35150 8.35700 8.38350 8.38398 8.39179 8.39366 8.53138 8.53571 8.55265 8.56269 8.64559 8.65407 8.74753 8.75132 8.83062 8.83453 8.84832 8.85728 8.95320 8.96089 9.00703 9.01391 9.04453 9.04696 9.06045 9.06148 9.16070 9.16763 9.21837 9.22546 9.98540 9.99015 10.00409 10.01040 10.01414 10.02432 10.03543 10.07158 10.10077 10.56445 10.64959 10.65202 10.68885 10.77028 10.85564 10.90903 22.65797 22.73699 22.80468 22.86936 22.87348 22.89822 22.93599 22.98389 23.07219 23.07500 23.07807 23.11046 23.15651 23.17770 23.18186 23.23174 23.23510 23.28762 23.31929 23.39115 23.44292 23.53038 23.55700 23.57629 23.60180 23.64581 23.68422 24.04107 32.82350 32.94087 44.23736 44.32262 57.11097 57.13622 57.20037 57.22356 57.32829 57.38023 4.6561 -1.7011 -0.1182 4.9585 -195.0452 -195.0871 -213.6437 0.8871 7.9696 5.6022 6.2134 6.1715 -12.3850 0.8871 7.9696 5.6022 -79.4657 504.5365 425.4118 -0.3067 173.1298 157.4477 -44.6634 119.0157 87.4544 13.9309 -10874.0633 -12331.2701 -5679.2461 1069.5818 606.9259 1277.7521 -1938.5436 627.6208 -1725.3325 -3915.1971 -2774.8056 -2667.7750 -556.1442 48.4661 298.1180 GINC-NODO01 AIMARA 2025-09-06T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-3322.7103367 S2=2.232788 S2-1=0. S2A=2.005591 RMSD=5.092e-10 Dipole=1.3828408,0.6325166,1.0195481 Quadrupole=4.6195423,4.5883909,-9.2079332,0.6595239,5.9252004,4.1650681 PG=C01 [X(C28H24Co1F6N2O2)] 0 1.5332409896 -0.2805018442 -0.1382868648 0 -1.139229591 0.8937230373 -0.2704363467 0 -2.167850451 1.8285243162 -0.3293757375 0 -1.830912211 3.1730069338 -0.4736992703 0 -0.4968566475 3.5523389817 -0.5525189691 0 0.469065275 2.5532096722 -0.481314559 0 0.1462518018 1.2707320492 -0.3455928524 0 -3.2128914322 1.5265225817 -0.2647267411 0 -0.1999796683 4.5945060186 -0.6676849337 0 1.5346074011 2.7862056865 -0.5388634303 0 -1.360790179 -0.5685261223 -0.1222012052 0 -2.6277428561 -1.1371655107 -0.0533552191 0 -0.249573873 -1.3300528815 -0.0577819116 0 -2.7352482552 -2.5180621012 0.0914992827 0 -3.5229641817 -0.5191033039 -0.115964462 0 -0.3582543187 -2.6513214161 0.0782643582 0 -1.5880868168 -3.2954375993 0.1597022848 0 0.567749886 -3.2259276705 0.1154630715 0 -1.6273842402 -4.3785075658 0.2702066048 0 -2.9392202468 4.2026027717 -0.5147475675 0 -3.9313040256 3.811618972 -1.3180486484 0 -2.509002184 5.3851218844 -0.9499009893 0 -3.4625253869 4.3865938421 0.700886347 0 -4.1135636281 -3.1367801363 0.1821622011 0 -4.8727061235 -2.7695303184 -0.8531924111 0 -4.06722947 -4.4667007482 0.1982913341 0 -4.739567368 -2.7390735393 1.2931182931 0 3.9340847519 0.8750166722 1.7277091296 0 4.7826708593 1.1817703625 2.3389791808 0 2.8096915958 0.3426949185 2.391614976 0 4.0159086856 1.1029680477 0.3445805398 0 3.1049604071 0.813426714 -0.496790169 0 2.8261749408 0.2203523157 3.8892605198 0 3.7226133517 0.6614060017 4.3419446639 0 1.927671154 0.7019998201 4.3033505067 0 2.7751541708 -0.8473249672 4.1560505101 0 5.2356911814 1.7607922414 -0.2343113549 0 4.9329248602 2.6660875651 -0.7826058694 0 5.974469045 2.0276846312 0.5310208497 0 5.695849249 1.0771046989 -0.9646165747 0 1.7504571239 -0.0519432389 1.8176857464 0 2.3642071939 -1.3808091659 -2.3876147106 0 4.6020874982 -3.7741852493 -1.9254608816 0 5.0279169239 -4.6879444449 -2.3487919964 0 5.2014541427 -3.2392041881 -1.1845210134 0 3.3964913944 -3.3178752766 -2.3018754112 0 2.5741670005 -3.9869388404 -3.3501536217 0 3.168054397 -4.701890324 -4.4025075326 0 1.1731229083 -3.9177508145 -3.2990536696 0 2.3848075286 -5.3437494822 -5.359239102 0 4.2568188486 -4.7431267446 -4.4830902281 0 0.3889607539 -4.5609546058 -4.2559204755 0 0.6878044106 -3.3648045492 -2.4911194646 0 0.9919114281 -5.2782284553 -5.2888611569 0 2.8668468842 -5.8919094213 -6.1722920201 0 -0.7001297199 -4.5011579661 -4.191335972 0 0.379221528 -5.7797621933 -6.0416946962 0 2.8005481539 -2.1049744101 -1.6823882241 0 2.6922223977 -1.8715368578 -0.3755607166 0 3.1414516211 -2.6037972032 0.8335290798 0 3.4446470933 -3.6283832634 0.5619728509 0 4.0092095121 -2.1013153478 1.2887444822 0 2.3495455257 -2.6548869691 1.5945061676 Gaussian 16 6-Sep-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 0 0 0 569.2354191999998 AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;60,43,59,54,50,52,58,48,49,46,47;33,37,28,30,31,41,32;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;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:63nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;;s43;s43;s43;s46;s47;s47;s48;s48;s49;s49;s50s52;s50;s52;s54;s42s46;s1s58;s59;s60;s60;s60;/rC:1.5332,-.2805,-.1383;-1.1392,.8937,-.2704;-2.1679,1.8285,-.3294;-1.8309,3.173,-.4737;-.4969,3.5523,-.5525;.4691,2.5532,-.4813;.1463,1.2707,-.3456;-3.2129,1.5265,-.2647;-.2,4.5945,-.6677;1.5346,2.7862,-.5389;-1.3608,-.5685,-.1222;-2.6277,-1.1372,-.0534;-.2496,-1.3301,-.0578;-2.7352,-2.5181,.0915;-3.523,-.5191,-.116;-.3583,-2.6513,.0783;-1.5881,-3.2954,.1597;.5677,-3.2259,.1155;-1.6274,-4.3785,.2702;-2.9392,4.2026,-.5147;-3.9313,3.8116,-1.318;-2.509,5.3851,-.9499;-3.4625,4.3866,.7009;-4.1136,-3.1368,.1822;-4.8727,-2.7695,-.8532;-4.0672,-4.4667,.1983;-4.7396,-2.7391,1.2931;3.9341,.875,1.7277;4.7827,1.1818,2.339;2.8097,.3427,2.3916;4.0159,1.103,.3446;3.105,.8134,-.4968;2.8262,.2204,3.8893;3.7226,.6614,4.3419;1.9277,.702,4.3034;2.7752,-.8473,4.1561;5.2357,1.7608,-.2343;4.9329,2.6661,-.7826;5.9745,2.0277,.531;5.6958,1.0771,-.9646;1.7505,-.0519,1.8177;2.3642,-1.3808,-2.3876;4.6021,-3.7742,-1.9255;5.0279,-4.6879,-2.3488;5.2015,-3.2392,-1.1845;3.3965,-3.3179,-2.3019;2.5742,-3.9869,-3.3502;3.1681,-4.7019,-4.4025;1.1731,-3.9178,-3.2991;2.3848,-5.3437,-5.3592;4.2568,-4.7431,-4.4831;.389,-4.561,-4.2559;.6878,-3.3648,-2.4911;.9919,-5.2782,-5.2889;2.8668,-5.8919,-6.1723;-.7001,-4.5012,-4.1913;.3792,-5.7798,-6.0417;2.8005,-2.105,-1.6824;2.6922,-1.8715,-.3756;3.1415,-2.6038,.8335;3.4446,-3.6284,.562;4.0092,-2.1013,1.2887;2.3495,-2.6549,1.5945;/R:/0/N:43,60,33,37,54,50,52,48,49,5,17,6,16,58,28,3,12,46,59,30,31,47,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32/E:(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(20,21)(23,24)(25,26)(27,28)(30,31,32,33,34,35)(36,37)(38,39)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,29.5 chk=CoIII_alk_iso_ins_T.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 61 62 63 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 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 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoIII_alk_iso_ins_T.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 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) -0.0823713547 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0863933 0.0648360 0.0477374 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= 1697 1693 1694 1696 1697 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -3321.61046361227 -3321.63977522009 -0.029311607824 -3321.63644000698 0.003335213114 -3321.64348853776 -0.007048530784 -3321.64377970803 -0.000291170271 -3321.64396004371 -0.000180335681 -3321.64414201428 -0.000181970569 -3321.64430539337 -0.000163379086 -3321.64423951572 0.000065877653 -3321.64389222140 0.000347294314 -3321.64334823329 0.000543988110 -3321.64306416193 0.000284071358 -3321.64298014077 0.000084021169 -3321.64255356580 0.000426574968 -3321.64200645383 0.000547111971 -3321.64203847830 -0.000032024468 -3321.64205454349 -0.000016065197 -3321.64206342841 -0.000008884919 -3321.64212343284 -0.000060004433 -3321.64218693761 -0.000063504763 -3321.64219540427 -0.000008466658 -3321.64221912918 -0.000023724920 -3321.64225064325 -0.000031514066 -3321.64221459323 0.000036050023 -3321.64208770784 0.000126885393 -3321.64197767246 0.000110035378 -3321.64197012868 0.000007543781 -3321.64194296665 0.000027162027 -3321.64184194443 0.000101022218 -3321.64175489037 0.000087054063 -3321.64178984825 -0.000034957880 -3321.64172647826 0.000063369985 -3321.64172648 33 2.2862 3.310664361870e+03 -1.815176776885e+04 6.346799745687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7520623426 LenY= 7517352754 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. 2.2862 -3321.64169419490 -3321.64179939069 -3321.64203620153 -3321.64208121969 -3321.64321557821 -3321.64371664078 -3321.64388011943 -3321.64479785887 -3321.64487929742 -3321.64492774355 -3321.64497581985 -3321.64545407786 -3321.64602987770 -3321.64623489588 -3321.64692638912 -3321.64716334817 -3321.64727602967 -3321.64736407212 -3321.64744089083 -3321.64751325293 -3321.64758299762 -3321.64989735480 -3321.65002146319 -3321.65006871392 -3321.65014027624 -3321.65036258504 -3321.65036927400 -3321.65036927456 -0.000105195792 -0.000236810840 -0.000045018161 -0.001134358516 -0.000501062574 -0.000163478642 -0.000917739442 -0.000081438548 -0.000048446132 -0.000048076301 -0.000478258011 -0.000575799844 -0.000205018181 -0.000691493233 -0.000236959051 -0.000112681506 -0.000088042447 -0.000076818713 -0.000072362100 -0.000069744690 -0.002314357178 -0.000124108388 -0.000047250725 -0.000071562328 -0.000222308799 -0.000006688961 -0.000000000558 -3321.65036927 2.3534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C 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 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 0.19871 -0.00221 0.00064 0.00006 0.00156 -0.00048 0.05064 0.00011 0.00011 0.00041 -0.00210 -0.00047 0.01679 0.00039 -0.00000 0.00068 0.00101 0.00031 0.00009 -0.00002 -0.00002 0.00003 -0.00005 -0.00015 0.00002 0.00003 0.00003 -0.00008 0.00002 -0.00006 0.00137 0.02643 0.00717 0.00033 -0.00016 -0.00019 0.00288 -0.00011 -0.00011 -0.00007 0.08825 -0.00861 0.00275 -0.00068 -0.00054 -0.02711 0.00047 -0.00128 0.00023 -0.00015 0.00003 0.00011 -0.00006 -0.00002 -0.00005 -0.00000 0.00002 0.00104 -0.12891 -0.01046 -0.01399 -0.00111 -0.00267 105.10765 -1.24150 0.35897 0.03534 0.87481 -0.26930 8.18084 0.24362 0.24978 0.91179 -1.18212 -0.26571 2.71323 0.21980 -0.00504 0.38487 0.56619 0.69864 0.20683 -0.01310 -0.03283 0.06722 -0.10188 -0.08539 0.03682 0.05277 0.06037 -0.04281 0.04771 -0.03263 0.76772 -8.00937 4.03086 0.72656 -0.34856 -0.42943 1.61865 -0.25637 -0.24562 -0.16018 -26.74959 -19.23512 1.54384 -1.52558 -1.21565 -15.23936 0.26548 -0.71796 0.12700 -0.08443 0.06359 0.06041 -0.13292 -0.00846 -0.11997 -0.00146 0.03689 0.58609 -72.46037 -5.87813 -31.25913 -2.48861 -5.97268 37.50502 -0.44300 0.12809 0.01261 0.31215 -0.09609 2.91913 0.08693 0.08913 0.32535 -0.42181 -0.09481 0.96815 0.07843 -0.00180 0.13733 0.20203 0.24929 0.07380 -0.00468 -0.01172 0.02398 -0.03635 -0.03047 0.01314 0.01883 0.02154 -0.01527 0.01702 -0.01164 0.27394 -2.85794 1.43831 0.25925 -0.12437 -0.15323 0.57757 -0.09148 -0.08764 -0.05716 -9.54492 -6.86357 0.55088 -0.54436 -0.43377 -5.43778 0.09473 -0.25619 0.04532 -0.03013 0.02269 0.02156 -0.04743 -0.00302 -0.04281 -0.00052 0.01316 0.20913 -25.85566 -2.09746 -11.15404 -0.88800 -2.13120 35.06014 -0.41412 0.11974 0.01179 0.29180 -0.08983 2.72884 0.08126 0.08332 0.30414 -0.39431 -0.08863 0.90504 0.07332 -0.00168 0.12838 0.18886 0.23304 0.06899 -0.00437 -0.01095 0.02242 -0.03398 -0.02848 0.01228 0.01760 0.02014 -0.01428 0.01591 -0.01088 0.25608 -2.67164 1.34455 0.24235 -0.11627 -0.14324 0.53992 -0.08551 -0.08193 -0.05343 -8.92270 -6.41615 0.51497 -0.50888 -0.40550 -5.08330 0.08856 -0.23949 0.04236 -0.02816 0.02121 0.02015 -0.04434 -0.00282 -0.04002 -0.00049 0.01230 0.19550 -24.17018 -1.96073 -10.42692 -0.83011 -1.99227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.376841 0.021531 0.005481 0.001844 -0.001571 -0.008291 0.022284 0.004307 -0.001690 -0.011509 0.021406 0.007613 0.041285 0.002227 0.004983 -0.003851 0.002618 -0.011445 -0.000244 0.000674 0.000820 0.000058 0.000470 0.001570 0.002049 0.000656 0.001637 0.010709 0.003608 0.008178 0.020102 0.139774 -0.007024 -0.000556 -0.003506 -0.002880 0.006467 0.002594 0.003737 0.006129 -0.214349 -0.006764 -0.003726 -0.000563 -0.000283 0.016949 -0.001716 0.000908 -0.002467 -0.000919 -0.000409 -0.001621 -0.005091 -0.000074 -0.000408 -0.000924 -0.000483 0.052468 0.091678 0.010807 0.003146 0.003447 -0.004387 -0.532119 -0.005656 -0.001561 0.001990 0.005344 0.022765 0.030792 -0.001728 0.004088 0.022253 -0.011298 -0.002413 -0.006941 -0.002118 -0.002490 0.011453 0.002795 0.019171 0.002329 0.000636 0.000061 0.000936 0.000405 -0.000410 -0.000851 0.000121 -0.000691 -0.010269 -0.003430 -0.024417 -0.014792 -0.177460 -0.008525 -0.002639 -0.003733 -0.002937 -0.002771 0.000414 -0.001493 -0.003262 -0.083172 -0.003035 0.000491 0.001674 0.001491 -0.019864 0.003481 0.000471 0.002513 0.000788 0.000494 0.001351 0.005123 -0.000453 0.000259 0.000672 0.000270 0.011133 -0.316712 -0.004720 0.001729 0.003090 0.013268 1.908959 -0.015875 -0.003920 -0.003833 -0.003773 -0.014474 -0.053077 -0.002579 -0.002398 -0.010744 -0.010108 -0.005200 -0.034344 -0.000109 -0.002492 -0.007602 -0.005413 -0.007726 -0.002085 -0.001310 -0.000880 -0.000993 -0.000875 -0.001160 -0.001198 -0.000778 -0.000945 -0.000440 -0.000178 0.016239 -0.005310 0.037686 0.015549 0.003195 0.007239 0.005818 -0.003696 -0.003008 -0.002243 -0.002867 0.297521 0.009799 0.003235 -0.001112 -0.001208 0.002915 -0.001765 -0.001379 -0.000046 0.000131 -0.000085 0.000271 -0.000032 0.000527 0.000148 0.000252 0.000213 -0.063601 0.225034 -0.006087 -0.004875 -0.006537 -0.008881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 1.629503 -0.011571 -0.006012 -0.004704 -0.006135 -0.009567 -0.094158 -0.002381 -0.002103 0.000786 0.005147 0.002562 0.053946 0.003877 0.000704 0.015355 0.006256 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