Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 60 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 500.22950959999963 1 3 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5261,-.309,-.4288;-.9329,1.1826,-.3305;-1.8425,2.2203,-.1583;-1.3734,3.5303,-.2431;-.0323,3.7712,-.5064;.8111,2.6736,-.6532;.3684,1.4245,-.5554;-2.8968,2.0244,.0368;.3656,4.7817,-.5926;1.874,2.807,-.8614;-1.3038,-.2544,-.3222;-2.6149,-.6943,-.1914;-.2863,-1.1273,-.4941;-2.8748,-2.0612,-.2517;-3.43,.0152,-.0512;-.5444,-2.4316,-.574;-1.8306,-2.9488,-.4583;.3068,-3.0889,-.742;-1.9896,-4.0245,-.5269;-4.3021,-2.539,-.0992;-5.0794,-2.035,-1.0612;-4.3975,-3.8653,-.1558;-4.8129,-2.1449,1.0701;3.1278,1.2784,1.7736;3.6491,1.8566,2.5349;2.049,.4832,2.1744;3.6322,1.2978,.4644;3.1101,.6729,-.5117;1.6063,.477,3.607;2.3473,.9404,4.2692;.6598,1.0364,3.6823;1.407,-.5546,3.9286;4.8374,2.1238,.1321;4.505,3.0304,-.3999;5.3897,2.4254,1.0302;5.4962,1.565,-.5467;1.3567,-.2665,1.4083;2.2451,-1.6508,-2.5492;2.4434,-3.8536,1.0719;2.8136,-4.3866,1.9528;1.647,-4.3343,.4983;2.9655,-2.6708,.7048;4.0555,-2.0363,1.5016;4.0124,-2.0159,2.9023;5.1472,-1.443,.8542;5.0301,-1.4092,3.6369;3.1574,-2.4571,3.4202;6.1711,-.8461,1.5877;5.1883,-1.4439,-.2375;6.1124,-.8204,2.9818;4.9722,-1.3887,4.728;7.0162,-.39,1.0667;6.908,-.3402,3.5566;2.498,-1.9517,-.4972;2.6869,-2.3004,-1.7722;3.4476,-3.4851,-2.294;3.9176,-4.0576,-1.4818;2.7811,-4.1626,-2.8529;4.2328,-3.1613,-2.9963;-2.0656,4.3347,-.1062;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 /usr/local/CompChem/Gaussian/g16/g16 Output=3_T_opt1.log chk=3_T_opt1.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 54 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 55 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.0884 1.9897 1.8654 1.8454 1.9099 1.3907 1.3425 1.4841 1.394 1.09 1.3878 1.07 1.392 1.0895 1.3288 1.0913 1.3891 1.3516 1.3927 1.0897 1.332 1.3859 1.5129 1.3911 1.0885 1.0895 1.3355 1.3309 1.3355 1.0889 1.3988 1.4032 1.4994 1.276 1.2711 1.4984 1.0965 1.102 1.0988 1.1025 1.0966 1.0986 1.105 1.0941 1.0928 1.344 1.4918 1.4767 1.4015 1.4011 1.394 1.0927 1.3938 1.0924 1.3955 1.0928 1.3956 1.0926 1.0926 1.3352 1.5015 1.0992 1.1026 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 1 1 42 38 38 54 55 55 55 57 57 58 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 54 37 54 54 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 80.469 91.7857 89.4456 87.6215 96.2345 96.3173 91.09 95.863 121.3481 123.942 114.6883 118.2678 121.3844 120.3478 119.9918 118.7485 121.2592 117.9434 121.9411 120.1145 122.1142 120.9184 116.9665 112.1843 126.8708 120.3086 122.8909 115.8812 121.1955 118.8709 120.7951 120.3326 114.5767 125.537 119.6164 119.6356 118.7918 121.5708 122.565 116.6782 120.7559 118.0886 122.1276 119.7833 110.9361 112.2139 110.8454 107.6829 107.2591 107.693 118.0816 118.2214 123.5375 120.2532 125.4728 114.2699 124.1917 120.2433 115.5395 124.9906 112.0698 108.4649 109.7021 108.9384 110.037 107.5042 108.532 112.0326 109.8086 108.7174 107.513 110.1111 124.1551 117.0611 121.1392 121.7902 120.8166 121.8638 117.3185 121.1677 120.1724 118.6597 120.7011 119.4623 119.8154 120.7 119.3893 119.909 120.1623 119.7134 120.122 120.1834 119.7397 120.0746 119.5882 120.2128 120.1988 123.4239 109.3172 127.2502 117.4757 114.9643 127.5589 111.765 110.7778 110.5182 108.241 108.6171 106.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A110 A111 A112 A113 7 13 7 13 1 1 1 1 54 28 54 28 13 7 13 7 -1 -1 -2 -2 176.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2548 174.5213 183.9846 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 28 28 37 37 7 7 37 37 54 54 7 37 54 7 13 28 54 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 1 1 42 42 38 38 38 54 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 39 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 55 55 55 55 55 55 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 37 54 54 54 54 54 54 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 55 55 55 55 56 56 56 56 56 56 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 26 42 55 42 55 42 55 4 8 4 8 1 6 1 6 12 13 12 13 5 60 5 60 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 43 54 43 54 44 45 44 45 1 55 1 55 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 38 56 38 56 57 58 59 57 58 59 13.2131 -175.9996 -170.7715 0.0158 -74.4682 96.3191 -12.1193 173.9075 77.7176 -96.2556 173.3594 -0.6138 79.3251 -10.3146 -106.3359 -79.8995 -160.3831 11.8358 103.5898 -93.7985 87.203 90.9039 -88.0946 -5.5605 175.441 0.8745 -179.2203 -177.3439 2.5613 169.7058 -1.7626 -11.9209 176.6108 2.5708 -179.4794 -175.7546 2.1952 0.613 -179.6458 -179.2932 0.448 -1.1903 179.1706 179.0751 -0.564 0.3295 179.9744 179.9754 -0.3797 -168.9637 1.1485 11.3781 -178.5096 177.2844 -2.2786 -0.5592 179.8779 9.3738 -176.2663 -172.6388 1.7212 -0.9023 179.5709 178.6627 -0.8641 172.2606 -8.0693 -1.4338 178.2363 1.1833 -179.0874 -179.3034 0.4259 60.5224 -178.9781 -58.529 -118.9948 1.5047 121.9538 -0.0224 -179.7582 -179.6794 0.5848 2.115 -178.6661 177.4351 -3.3459 -179.539 -1.4582 5.147 -176.7723 -13.7222 106.583 -136.2625 166.9756 -72.7193 44.4352 -7.0808 172.1791 3.7129 -174.4496 -103.6388 16.4124 139.0977 74.6018 -165.347 -42.6617 -0.9447 178.6614 -179.7913 -0.1852 -43.0206 137.1321 137.3559 -42.4914 111.3989 -69.7884 -68.9819 109.8308 -179.3931 -1.0717 0.4564 178.7778 179.9488 0.4158 0.0977 -179.4353 -0.4197 179.0246 -178.7351 0.7091 -0.6908 179.8612 178.8398 -0.6082 -0.1757 179.6862 -179.6177 0.2442 0.7266 -179.1353 -179.8272 0.3109 -2.3345 177.2559 178.7155 -1.694 176.348 -62.8564 55.2534 -3.2512 117.5444 -124.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 60 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 28 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00027230 0.00000003 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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-0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00008 0.00005 0.00004 0.00009 -0.00003 0.00001 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00004 0.00001 0.00005 0.00003 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00026 -0.00023 -0.00025 -0.00029 -0.00026 -0.00027 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 -0.00003 -0.00004 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00004 -0.00003 -0.00004 0.00006 0.00005 0.00007 0.00006 0.00004 -0.00001 0.00005 0.00000 -0.00004 -0.00010 -0.00005 -0.00011 -0.00004 -0.00004 -0.00000 0.00000 0.00005 0.00004 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00008 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 4.02682 3.95849 3.65706 3.75896 3.81055 2.63369 2.53598 2.81199 2.63261 2.05834 2.62711 2.06259 2.62940 2.06061 2.51701 2.06282 2.62942 2.55038 2.63121 2.05904 2.51917 2.62091 2.85919 2.62755 2.05861 2.05887 2.52420 2.51557 2.52450 2.05946 2.67086 2.64854 2.84216 2.38840 2.41145 2.84037 2.07313 2.08278 2.07769 2.08317 2.07304 2.07752 2.07951 2.06680 2.06397 2.55175 2.81786 2.75263 2.64848 2.64675 2.63341 2.06465 2.63374 2.06419 2.63721 2.06474 2.63673 2.06453 2.06464 2.50660 2.83849 2.07643 2.08213 2.08161 1.35999 1.64471 1.54018 1.67072 1.66311 1.63530 1.58750 1.75905 2.11762 2.15601 2.00928 2.07256 2.11785 2.09278 2.08279 2.09329 2.10708 2.06595 2.12277 2.09447 2.13206 2.11542 2.03568 1.98832 2.18661 2.09519 2.14022 2.03094 2.11166 2.07575 2.10958 2.09784 1.99336 2.19062 2.09010 2.09004 2.07366 2.11948 2.14121 2.03856 2.10339 2.05723 2.13214 2.09381 1.93734 1.95876 1.93499 1.87897 1.87144 1.87876 2.04514 2.04325 2.19182 2.07704 2.18198 2.02416 2.19172 2.08497 2.00641 2.17716 1.96712 1.89492 1.91041 1.89987 1.91692 1.87204 1.89838 1.96444 1.91047 1.89989 1.87149 1.91674 2.16365 2.04876 2.11300 2.12109 2.12670 2.09550 2.06098 2.10953 2.09995 2.07368 2.10526 2.08713 2.09041 2.10469 2.08569 2.09277 2.09673 2.08931 2.09709 2.09762 2.08954 2.09600 2.08834 2.09765 2.09719 2.02332 1.91526 2.34443 2.07323 2.02314 2.18681 1.95036 1.92400 1.92219 1.89673 1.90067 1.86776 3.02310 3.00470 2.99504 3.31286 0.23759 -3.07799 -3.07527 -0.10766 -1.44204 1.52557 -0.22846 3.05895 1.28940 -1.70638 3.05968 0.06390 1.35160 -0.19323 -1.95379 -1.43575 -2.79142 0.20717 1.80731 -1.73982 1.41870 1.59055 -1.53412 -0.04912 3.10940 0.00883 -3.13659 -3.10640 0.03137 2.95690 -0.02072 -0.20897 3.09660 0.01807 3.13063 -3.09864 0.01391 0.00840 -3.14057 -3.12943 0.00479 -0.01357 3.12853 3.13546 -0.00563 0.00194 3.13560 -3.14014 -0.00648 -2.94247 0.01529 0.20672 -3.11871 3.10144 -0.03487 -0.00980 3.13707 0.19223 -3.08602 -2.97789 0.02705 -0.01255 3.13209 3.12380 -0.01475 2.96615 -0.18146 -0.02220 3.11337 0.01732 -3.12595 -3.12740 0.01252 1.00376 3.10726 -1.07432 -2.13474 -0.03123 2.07036 -0.00010 -3.14006 -3.13545 0.00777 0.02376 -3.11633 3.07969 -0.06040 3.13458 -0.02128 0.07857 -3.07729 -0.19623 1.90993 -2.33495 2.94399 -1.23303 0.80527 -0.11922 3.02383 0.09214 -3.03576 -1.90731 0.19953 2.33623 1.22149 -2.95486 -0.81816 -0.04947 3.09321 3.12046 -0.02005 -0.67431 2.47532 2.46622 -0.66733 1.87710 -1.28676 -1.26345 1.85588 -3.13170 -0.01986 0.00197 3.11382 3.13945 0.00717 0.00573 -3.12655 -0.00405 3.12592 -3.11584 0.01413 -0.01139 3.13854 3.12086 -0.01241 -0.00156 3.13524 -3.13148 0.00532 0.00923 -3.12757 -3.14073 0.00566 -0.05802 3.08080 3.10484 -0.03951 3.11507 -1.05693 1.00012 -0.02383 2.08736 -2.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.001550 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.159260e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 54 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 55 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.131 2.0948 1.9351 1.9891 2.0166 1.3937 1.342 1.4881 1.3931 1.0892 1.3902 1.0915 1.3914 1.0904 1.3319 1.0916 1.3914 1.3496 1.3924 1.0896 1.3331 1.3869 1.513 1.3904 1.0894 1.0895 1.3358 1.3312 1.3359 1.0898 1.4133 1.4015 1.504 1.2639 1.2761 1.503 1.0971 1.1022 1.0995 1.1024 1.097 1.0994 1.1004 1.0937 1.0922 1.3503 1.4911 1.4566 1.4015 1.4006 1.3935 1.0926 1.3937 1.0923 1.3956 1.0926 1.3953 1.0925 1.0926 1.3264 1.5021 1.0988 1.1018 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 1 1 42 38 38 54 55 55 55 57 57 58 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 54 37 54 54 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 77.9199 94.2372 88.2455 95.7258 95.2912 93.6965 90.9541 100.7872 121.3309 123.529 115.1244 118.7503 121.3436 119.9057 119.3329 119.9403 120.7254 118.3705 121.6269 120.0025 122.1598 121.2034 116.6353 113.9195 125.2889 120.0434 122.6278 116.3637 120.9873 118.9311 120.8706 120.1976 114.2142 125.5077 119.7568 119.7518 118.8121 121.4359 122.6815 116.8012 120.5163 117.8701 122.1626 119.9672 111.0011 112.2274 110.8688 107.6565 107.2251 107.645 117.1787 117.0666 125.5839 119.0085 125.0145 115.977 125.5734 119.4608 114.9613 124.7441 112.707 108.5715 109.4579 108.854 109.8322 107.2601 108.7703 112.5537 109.463 108.8551 107.227 109.8212 123.9701 117.3848 121.0657 121.5306 121.8577 120.0672 118.0751 120.8681 120.3176 118.8127 120.6222 119.5839 119.772 120.5909 119.5011 119.9058 120.134 119.708 120.1546 120.1841 119.7216 120.0926 119.6531 120.1859 120.1604 115.9214 109.7407 134.3282 118.7887 115.916 125.2951 111.7499 110.2345 110.1335 108.6748 108.9002 107.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A110 A111 A112 7 13 7 1 1 1 54 28 54 13 7 13 -1 -1 -2 173.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1572 171.6027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 13 13 28 28 37 37 7 7 37 37 54 54 7 37 54 7 13 28 54 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 1 1 42 42 38 38 38 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 39 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 55 55 55 55 55 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 37 54 54 54 54 54 54 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 55 55 55 55 56 56 56 56 56 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 26 42 55 42 55 42 55 4 8 4 8 1 6 1 6 12 13 12 13 5 60 5 60 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 43 54 43 54 44 45 44 45 1 55 1 55 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 38 56 38 56 57 58 59 57 58 13.6131 -176.354 -176.2014 -6.1685 -82.6233 87.4096 -13.0914 175.2627 73.8747 -97.7712 175.3059 3.66 77.4417 -11.0697 -111.9439 -82.2669 -159.9395 11.8675 103.5462 -99.6822 81.2849 91.1352 -87.8977 -2.8107 178.1564 0.5071 -179.7122 -177.9805 1.8002 169.4193 -1.1876 -11.9732 177.4199 1.0339 179.3699 -177.5392 0.7967 0.4804 -179.9421 -179.3036 0.2739 -0.7777 179.2512 179.6482 -0.3229 0.1125 179.6589 -179.9158 -0.3694 -168.5931 0.8755 11.8409 -178.6905 177.6971 -2.0003 -0.5637 179.7389 11.0161 -176.814 -170.6187 1.5512 -0.7181 179.4577 178.9813 -0.8429 169.949 -10.395 -1.2714 178.3845 0.9931 -179.1037 -179.1874 0.7158 57.5261 178.0466 -61.54 -122.295 -1.7746 118.6388 -0.0073 -179.9127 -179.6509 0.4437 1.3622 -178.5518 176.4533 -3.4607 179.5961 -1.2191 4.5001 -176.3151 -11.2456 109.428 -133.7853 168.6761 -70.6504 46.1363 -6.8289 173.2548 5.2793 -173.9377 -109.2807 11.4323 133.8568 69.988 -169.2991 -46.8746 -2.8375 177.2249 178.7852 -1.1524 -38.6372 141.8257 141.3015 -38.2355 107.5526 -73.7199 -72.3872 106.3402 -179.4306 -1.1357 0.1133 178.4082 179.8742 0.4087 0.3276 -179.1378 -0.232 179.1018 -178.5237 0.81 -0.6517 179.8258 178.8116 -0.7109 -0.0894 179.6355 -179.4202 0.3048 0.5284 -179.1966 -179.9508 0.3241 -3.3197 176.5214 177.8963 -2.2626 178.4809 -60.5568 57.3022 -1.3644 119.598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0630358985 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 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2.96919 2.97365 2.98565 2.99718 3.00751 3.01967 3.02248 3.02843 3.03358 3.03707 3.07376 3.08607 3.10477 3.10873 3.10926 3.11599 3.11944 3.12261 3.13140 3.13367 3.14193 3.14450 3.14880 3.15291 3.17970 3.18959 3.20241 3.20455 3.21065 3.22458 3.23411 3.25104 3.28593 3.32120 3.34002 3.40334 3.45853 3.50337 3.51997 3.52157 3.61719 3.63178 3.67870 3.71653 3.72875 3.74996 3.76712 3.78194 3.92101 3.96529 4.93360 4.95077 4.95759 4.96893 5.01703 5.04603 5.07000 1.9427 3.4202 -0.9025 4.0356 -177.6834 -160.9701 -189.0516 2.3390 3.6009 5.8028 -1.7817 14.9316 -13.1499 2.3390 3.6009 5.8028 -558.9594 424.5231 -188.7174 -234.7495 235.9489 -60.1562 -169.8709 111.0121 -107.5195 16.1945 -12823.6449 -5128.2295 -2732.3086 402.3151 -1251.8429 184.3402 90.5243 -1183.4174 104.5507 -3230.0374 -2551.6084 -1447.0104 161.4906 -510.2135 32.4214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5804,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 0.1789054 0.0780047 0.0658312 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= 654 653 653 653 654 MxSgAt= 60 MxSgA2= 60. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 653 651 651 653 653 MxSgAt= 60 MxSgA2= 60. 1 2.1873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.13247 -0.00154 0.00097 -0.00000 0.00122 -0.00056 0.04833 0.00003 0.00005 0.00021 0.00017 -0.00092 0.02676 0.00173 0.00007 0.00250 0.00043 0.00021 0.00011 -0.00048 0.00034 0.00001 0.00028 0.00251 -0.00014 0.00003 -0.00040 0.05869 0.01204 0.00030 -0.00038 -0.00017 0.00542 -0.00029 -0.00011 -0.00016 0.18370 -0.00429 -0.01983 0.00081 0.00125 0.00121 -0.00359 0.00199 0.00205 -0.00067 -0.00012 -0.00055 -0.00008 0.00078 0.00004 0.00005 -0.00007 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-0.000302852 0.000407236 0.000108525 -0.009163264 0.013239177 0.001582395 0.037695296 0.004568584 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 2.2585 2.3445 2.4015 2.3356 2.3885 2.4146 2.4279 2.4387 2.4431 2.4452 2.4453 2.4450 2.4451 2.4452 2.4452 2.4451 2.4450 2.4449 2.4448 2.4448 2.4448 2.4449 2.4448 2.4490 2.6069 2.6031 open 1 1 1 -2984.31379109485 -2984.31379109949 -0.000000004641 -2984.31379109974 -0.000000000246 -2984.31379110032 -0.000000000584 -2984.31379110031 0.000000000008 -2984.31379110 5 2.4451 2.966010044339e+03 -1.605588587495e+04 5.576528935955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526284717 LenY= 7525833805 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. 2.4451 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.05307 -0.00278 0.00163 -0.00038 0.00235 -0.00101 0.07812 0.00009 0.00007 0.00045 -0.00095 -0.00106 0.02675 0.00120 0.00005 0.00287 0.00101 0.00024 0.00010 -0.00033 0.00020 0.00002 0.00020 0.00167 -0.00015 -0.00050 -0.00052 0.05511 0.00861 0.00020 -0.00024 -0.00015 0.00478 -0.00021 -0.00007 -0.00013 0.13087 -0.00840 -0.04432 0.00244 0.00305 0.00913 -0.00750 0.00402 0.00443 -0.00159 -0.00026 -0.00139 -0.00018 0.00186 0.00009 0.00010 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0.37348 0.07107 0.08213 -0.12746 -40.96272 1.98769 -6.53686 0.55317 1.14912 1.04451 0.02064 9.36430 -0.52152 0.30488 -0.07179 0.44095 -0.18954 4.20972 0.06757 0.05366 0.33722 -0.17903 -0.19864 1.44174 0.22515 0.03881 0.53871 0.18881 0.17991 0.07455 -0.06114 0.14034 0.01546 0.13864 0.31363 -0.10815 -0.09359 -0.09743 -5.57151 1.61413 0.14938 -0.18093 -0.11110 0.89624 -0.15497 -0.05491 -0.09575 -13.23083 -6.26383 -8.30997 1.81715 2.27221 1.71247 -1.40581 0.75362 0.83140 -0.29798 -0.19035 -0.26123 -0.13721 0.34913 0.06644 0.07677 -0.11915 -38.29243 1.85812 -6.11073 0.51711 1.07421 0.97642 0.01929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.742820 0.020538 0.003557 0.001785 -0.003406 -0.009329 0.004424 0.004013 -0.002149 -0.010394 0.022070 0.009829 0.065833 0.001330 0.005140 -0.003252 0.005487 -0.009608 0.000371 0.001870 0.002773 0.000823 0.002550 -0.000766 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0.000026 -0.000189 0.006135 0.004772 0.022014 0.013878 -0.070170 0.005184 0.002362 0.003814 -0.001250 -0.000077 -0.000492 0.001124 -0.000100 -0.016354 0.022925 -0.103028 0.006177 -0.010970 0.072490 -0.005521 -0.009001 -0.003041 -0.000950 -0.005848 0.000060 -0.000255 -0.000987 -0.000918 0.000025 0.000097 -0.083486 -0.003802 -0.019594 0.002147 0.000531 0.003158 0.000174 -0.3786 0.8971 0.228 0.6892 0.4376 -0.5775 0.6178 0.0615 0.7839 -2.7658 0.8954 1.8704 -349.257 113.064 236.192 -124.623 40.344 84.279 -116.499 37.714 78.785 1 Co 59 0.1647 0.1883 0.9682 0.4058 0.8817 -0.2405 0.899 -0.4325 -0.0688 -0.019 -0.0088 0.0278 -2.554 -1.183 3.737 -0.911 -0.422 1.333 -0.852 -0.394 1.246 2 C 13 0.5821 0.8128 -0.0224 0.0102 0.0203 0.9997 0.813 -0.5822 0.0035 -0.0063 -0.0023 0.0086 -0.843 -0.311 1.154 -0.301 -0.111 0.412 -0.281 -0.104 0.385 3 C 13 0.0246 -0.0487 0.9985 0.7816 0.6237 0.0112 -0.6233 0.7802 0.0534 -0.0056 -0.0018 0.0074 -0.756 -0.242 0.998 -0.27 -0.086 0.356 -0.252 -0.081 0.333 4 C 13 0.9054 0.4099 -0.1104 0.1012 0.0441 0.9939 -0.4122 0.9111 0.0016 -0.0059 -0.0027 0.0086 -0.791 -0.357 1.148 -0.282 -0.127 0.41 -0.264 -0.119 0.383 5 C 13 0.068 0.0288 0.9973 0.9824 0.1724 -0.072 -0.174 0.9846 -0.0166 -0.0151 -0.0104 0.0255 -2.03 -1.395 3.425 -0.724 -0.498 1.222 -0.677 -0.465 1.142 6 C 13 0.7873 0.6165 0.01 0.0034 -0.0204 0.9998 -0.6166 0.7871 0.0181 -0.0723 -0.0572 0.1296 -2.79 -2.207 4.997 -0.996 -0.788 1.783 -0.931 -0.736 1.667 7 N 14 -0.057 -0.2453 0.9678 0.4017 0.8818 0.2472 0.914 -0.4028 -0.0483 -0.0027 -0.0027 0.0053 -1.423 -1.42 2.843 -0.508 -0.507 1.015 -0.475 -0.474 0.948 8 H 1 -0.0425 0.0056 0.9991 0.977 0.2094 0.0403 -0.209 0.9778 -0.0144 -0.0025 -0.0025 0.005 -1.339 -1.32 2.659 -0.478 -0.471 0.949 -0.447 -0.44 0.887 9 H 1 -0.2953 0.1172 0.9482 0.9504 -0.0655 0.3041 0.0977 0.991 -0.092 -0.0113 -0.0106 0.022 -6.031 -5.681 11.712 -2.152 -2.027 4.179 -2.012 -1.895 3.907 10 H 1 -0.0517 0.9714 -0.2317 -0.0155 0.2312 0.9728 0.9985 0.0539 0.0031 -0.0154 -0.0068 0.0222 -2.06 -0.916 2.976 -0.735 -0.327 1.062 -0.687 -0.306 0.993 11 C 13 0.0197 -0.1058 0.9942 -0.1497 0.9829 0.1076 0.9885 0.1509 -0.0035 -0.0076 -0.0025 0.0101 -1.02 -0.338 1.358 -0.364 -0.121 0.485 -0.34 -0.113 0.453 12 C 13 0.1787 -0.4296 0.8852 -0.4112 0.7847 0.4638 0.8939 0.4469 0.0364 -0.0486 -0.0453 0.0939 -1.875 -1.748 3.623 -0.669 -0.624 1.293 -0.625 -0.583 1.208 13 N 14 -0.4155 0.8919 0.1786 0.772 0.4496 -0.4492 0.481 0.0488 0.8754 -0.0064 0.0026 0.0038 -0.861 0.351 0.511 -0.307 0.125 0.182 -0.287 0.117 0.17 14 C 13 0.0238 -0.3415 0.9396 0.0027 0.9399 0.3416 0.9997 0.0056 -0.0233 -0.0026 -0.0025 0.0051 -1.396 -1.349 2.745 -0.498 -0.481 0.979 -0.466 -0.45 0.916 15 H 1 0.785 -0.6163 0.0625 -0.1691 -0.1161 0.9787 0.596 0.7789 0.1954 -0.017 -0.0036 0.0206 -2.277 -0.483 2.76 -0.812 -0.172 0.985 -0.759 -0.161 0.921 16 C 13 0.0648 -0.1509 0.9864 -0.6253 0.7643 0.158 0.7777 0.627 0.0449 -0.0082 -0.0027 0.0109 -1.098 -0.358 1.457 -0.392 -0.128 0.52 -0.366 -0.12 0.486 17 C 13 0.8802 -0.2834 0.3807 -0.4053 -0.0311 0.9137 0.2471 0.9585 0.1423 -0.0124 -0.0077 0.02 -6.59 -4.102 10.692 -2.352 -1.464 3.815 -2.198 -1.368 3.566 18 H 1 0.6162 -0.5385 0.5748 -0.4761 0.3266 0.8165 0.6274 0.7767 0.0551 -0.0024 -0.002 0.0045 -1.304 -1.078 2.381 -0.465 -0.384 0.85 -0.435 -0.359 0.794 19 H 1 -0.4104 0.9098 -0.0622 -0.0146 0.0616 0.998 0.9118 0.4105 -0.012 -0.0014 -0.0012 0.0025 -0.184 -0.155 0.339 -0.066 -0.055 0.121 -0.061 -0.052 0.113 20 C 13 0.0122 -0.6123 0.7906 -0.1786 0.7766 0.6042 0.9838 0.1486 0.0999 -0.0015 -0.0014 0.0029 -0.766 -0.696 1.462 -0.273 -0.248 0.522 -0.255 -0.232 0.488 21 F 19 -0.5767 0.8169 -0.002 -0.0157 -0.0086 0.9998 0.8168 0.5767 0.0178 -0.001 -7.0E-4 0.0017 -0.513 -0.362 0.875 -0.183 -0.129 0.312 -0.171 -0.121 0.292 22 F 19 -0.3052 0.7154 -0.6285 6.0E-4 0.6602 0.7511 0.9523 0.2289 -0.2019 -0.0015 -0.0015 0.003 -0.754 -0.736 1.49 -0.269 -0.263 0.532 -0.251 -0.245 0.497 23 F 19 -0.6625 -0.182 0.7266 -0.4907 0.8384 -0.2374 0.566 0.5138 0.6447 -0.009 -0.0037 0.0127 -1.203 -0.501 1.704 -0.429 -0.179 0.608 -0.401 -0.167 0.568 24 C 13 -0.552 -0.3577 0.7532 -0.6187 0.7813 -0.0824 0.559 0.5115 0.6526 -0.0048 -0.0047 0.0095 -2.555 -2.524 5.079 -0.912 -0.901 1.812 -0.852 -0.842 1.694 25 H 1 -0.5791 0.7845 -0.2216 0.7547 0.4132 -0.5096 0.3082 0.4624 0.8314 -0.0287 -0.01 0.0388 -3.858 -1.345 5.203 -1.377 -0.48 1.857 -1.287 -0.449 1.736 26 C 13 -0.6064 0.754 -0.2524 -0.4389 -0.0527 0.897 0.663 0.6548 0.3629 -0.0274 -0.0076 0.035 -3.674 -1.019 4.693 -1.311 -0.364 1.675 -1.225 -0.34 1.565 27 C 13 -0.1716 0.8555 0.4885 0.395 -0.3945 0.8296 0.9025 0.3354 -0.2702 -0.1493 -0.0243 0.1736 10.801 1.757 -12.558 3.854 0.627 -4.481 3.603 0.586 -4.189 28 O 17 -0.3493 0.9108 -0.2201 0.9356 0.352 -0.0281 -0.0518 0.2157 0.9751 -0.0085 -0.0076 0.0162 -1.146 -1.022 2.168 -0.409 -0.365 0.773 -0.382 -0.341 0.723 29 C 13 -0.3432 0.9187 -0.1954 0.9031 0.2656 -0.3375 0.2581 0.2923 0.9208 -0.0033 -0.0025 0.0058 -1.75 -1.324 3.074 -0.624 -0.472 1.097 -0.584 -0.442 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-0.198 -0.098 0.296 14.33 7.088 -21.418 5.113 2.529 -7.643 4.78 2.364 -7.144 37 O 17 0.1704 -0.6716 0.721 0.9328 0.3457 0.1016 -0.3175 0.6553 0.6854 -0.0191 -0.0123 0.0314 -10.191 -6.568 16.759 -3.636 -2.344 5.98 -3.399 -2.191 5.59 38 H 1 0.661 -0.4615 -0.5917 0.736 0.2451 0.631 0.1462 0.8526 -0.5017 -0.2452 0.1182 0.1271 -32.905 15.855 17.05 -11.741 5.657 6.084 -10.976 5.289 5.687 39 C 13 0.3236 -0.3605 0.8748 0.7538 -0.4606 -0.4686 0.5719 0.8111 0.1227 -0.015 -4.0E-4 0.0154 -7.997 -0.195 8.192 -2.853 -0.07 2.923 -2.667 -0.065 2.732 40 H 1 0.8576 0.2961 0.4205 -0.507 0.3493 0.788 -0.0864 0.889 -0.4497 -0.0201 -6.0E-4 0.0207 -10.739 -0.331 11.069 -3.832 -0.118 3.95 -3.582 -0.11 3.692 41 H 1 0.1699 -0.537 0.8263 0.7604 0.6048 0.2367 0.6268 -0.5881 -0.5111 -0.0866 -0.0511 0.1377 -11.619 -6.854 18.473 -4.146 -2.446 6.592 -3.876 -2.286 6.162 42 C 13 0.108 0.9254 0.3633 0.759 0.1593 -0.6313 0.642 -0.3439 0.6852 -0.0101 0.0018 0.0083 -1.352 0.239 1.113 -0.482 0.085 0.397 -0.451 0.08 0.371 43 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-0.000057588 0.000032148 -0.000002437 -0.000001704 0.000006552 -0.000000996 -0.000013277 -0.000005627 -0.000003507 -0.000017389 -0.000013737 -0.000006023 0.000001928 0.000000552 0.000053960 0.000071795 -0.000018543 -0.000020166 -0.000024239 -0.000013820 0.000005989 0.000000067 0.000003485 -0.000013266 -0.000008007 0.000006087 -0.000018048 -0.000014198 -0.000003548 0.000004752 -0.000000584 0.000005672 0.000006162 0.000012419 0.000009887 0.000001116 0.000002088 -0.000006620 0.000015022 0.000002942 -0.000010312 -0.000002384 -0.000006465 -0.000000795 -0.000000711 0.000003275 0.000000920 -0.000000751 -0.000002971 0.000000233 -0.000018221 -0.000075388 0.000092713 -0.000018975 0.000047498 -0.000054206 -0.000007193 -0.000008337 0.000005205 0.000000833 0.000004415 -0.000007190 0.000008357 0.000011040 -0.000009741 0.000013899 0.000004916 0.000000940 -0.000009798 0.000011705 0.000009133 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5805,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5804,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_T_opt1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 27 27 29 29 29 33 33 33 38 39 39 39 42 42 43 43 44 44 45 45 46 46 48 48 50 54 55 56 56 56 7 13 28 37 54 3 7 11 4 8 5 60 6 9 7 10 12 13 14 15 16 17 20 17 18 19 21 22 23 25 26 27 29 37 28 33 30 31 32 34 35 36 55 40 41 42 43 54 44 45 46 47 48 49 50 51 50 52 53 55 56 57 58 59 2.131 2.0948 1.9351 1.9891 2.0166 1.3937 1.342 1.4881 1.3931 1.0892 1.3902 1.0915 1.3914 1.0904 1.3319 1.0916 1.3914 1.3496 1.3924 1.0896 1.3331 1.3869 1.513 1.3904 1.0894 1.0895 1.3358 1.3312 1.3359 1.0898 1.4133 1.4015 1.504 1.2639 1.2761 1.503 1.0971 1.1022 1.0995 1.1024 1.097 1.0994 1.1004 1.0937 1.0922 1.3503 1.4911 1.4566 1.4015 1.4006 1.3935 1.0926 1.3937 1.0923 1.3956 1.0926 1.3953 1.0925 1.0926 1.3264 1.5021 1.0988 1.1018 1.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 7 7 13 13 28 28 37 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 14 14 14 21 21 22 25 25 26 24 24 29 24 24 28 1 26 26 26 30 30 31 27 27 27 34 34 35 1 40 40 41 39 39 43 42 42 44 43 43 46 43 43 48 44 44 50 45 45 50 46 46 48 1 1 42 38 38 54 55 55 55 57 57 58 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 27 27 28 29 29 29 29 29 29 33 33 33 33 33 33 37 39 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 54 54 54 55 55 55 56 56 56 56 56 56 13 28 37 37 54 37 54 54 7 11 11 4 8 8 5 60 60 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 20 20 17 18 18 16 19 19 21 22 23 22 23 23 26 27 27 29 37 37 28 33 33 27 30 31 32 31 32 32 34 35 36 35 36 36 26 41 42 42 43 54 54 44 45 45 46 47 47 48 49 49 50 51 51 50 52 52 48 53 53 42 55 55 54 56 56 57 58 59 58 59 59 77.9199 94.2372 88.2455 95.7258 95.2912 93.6965 90.9541 100.7872 121.3309 123.529 115.1244 118.7503 121.3436 119.9057 119.3329 119.9403 120.7254 118.3705 121.6269 120.0025 122.1598 121.2034 116.6353 113.9195 125.2889 120.0434 122.6278 116.3637 120.9873 118.9311 120.8706 120.1976 114.2142 125.5077 119.7568 119.7518 118.8121 121.4359 122.6815 116.8012 120.5163 117.8701 122.1626 119.9672 111.0011 112.2274 110.8688 107.6565 107.2251 107.645 117.1787 117.0666 125.5839 119.0085 125.0145 115.977 125.5734 119.4608 114.9613 124.7441 112.707 108.5715 109.4579 108.854 109.8322 107.2601 108.7703 112.5537 109.463 108.8551 107.227 109.8212 123.9701 117.3848 121.0657 121.5306 121.8577 120.0672 118.0751 120.8681 120.3176 118.8127 120.6222 119.5839 119.772 120.5909 119.5011 119.9058 120.134 119.708 120.1546 120.1841 119.7216 120.0926 119.6531 120.1859 120.1604 115.9214 109.7407 134.3282 118.7887 115.916 125.2951 111.7499 110.2345 110.1335 108.6748 108.9002 107.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A110 A111 A112 A113 7 13 7 13 1 1 1 1 54 28 54 28 13 7 13 7 -1 -1 -2 -2 173.2111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1572 171.6027 189.8145 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 13 13 28 28 37 37 7 7 37 37 54 54 7 37 54 7 13 28 54 13 13 28 28 37 37 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 60 60 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 20 20 12 12 12 17 17 17 13 13 18 18 25 25 27 27 25 25 26 26 24 24 24 37 37 37 24 29 24 33 24 24 24 28 28 28 40 40 41 41 39 39 54 54 39 39 43 43 42 42 45 45 42 42 44 44 43 43 47 47 43 43 49 49 44 44 51 51 45 45 52 52 1 1 42 42 38 38 38 54 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 39 39 39 39 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 54 54 54 54 55 55 55 55 55 55 7 7 7 7 7 7 13 13 13 13 13 13 28 28 28 37 37 37 37 54 54 54 54 54 54 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 29 29 37 37 28 28 33 33 33 33 33 33 42 42 42 42 43 43 43 43 54 54 54 54 44 44 44 44 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 55 55 55 55 56 56 56 56 56 56 2 6 2 6 2 6 11 16 11 16 11 16 27 27 27 26 26 26 26 42 55 42 55 42 55 4 8 4 8 1 6 1 6 12 13 12 13 5 60 5 60 6 9 6 9 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 20 17 20 17 18 17 18 16 19 16 19 21 22 23 21 22 23 14 19 14 19 29 37 29 37 28 33 28 33 30 31 32 30 31 32 1 1 1 1 34 35 36 34 35 36 43 54 43 54 44 45 44 45 1 55 1 55 46 47 46 47 48 49 48 49 50 51 50 51 50 52 50 52 48 53 48 53 46 53 46 53 38 56 38 56 57 58 59 57 58 59 13.6131 -176.354 -176.2014 -6.1685 -82.6233 87.4096 -13.0914 175.2627 73.8747 -97.7712 175.3059 3.66 77.4417 -11.0697 -111.9439 -82.2669 -159.9395 11.8675 103.5462 -99.6822 81.2849 91.1352 -87.8977 -2.8107 178.1564 0.5071 -179.7122 -177.9805 1.8002 169.4193 -1.1876 -11.9732 177.4199 1.0339 179.3699 -177.5392 0.7967 0.4804 -179.9421 -179.3036 0.2739 -0.7777 179.2512 179.6482 -0.3229 0.1125 179.6589 -179.9158 -0.3694 -168.5931 0.8755 11.8409 -178.6905 177.6971 -2.0003 -0.5637 179.7389 11.0161 -176.814 -170.6187 1.5512 -0.7181 179.4577 178.9813 -0.8429 169.949 -10.395 -1.2714 178.3845 0.9931 -179.1037 -179.1874 0.7158 57.5261 178.0466 -61.54 -122.295 -1.7746 118.6388 -0.0073 -179.9127 -179.6509 0.4437 1.3622 -178.5518 176.4533 -3.4607 179.5961 -1.2191 4.5001 -176.3151 -11.2456 109.428 -133.7853 168.6761 -70.6504 46.1363 -6.8289 173.2548 5.2793 -173.9377 -109.2807 11.4323 133.8568 69.988 -169.2991 -46.8746 -2.8375 177.2249 178.7852 -1.1524 -38.6372 141.8257 141.3015 -38.2355 107.5526 -73.7199 -72.3872 106.3402 -179.4306 -1.1357 0.1133 178.4082 179.8742 0.4087 0.3276 -179.1378 -0.232 179.1018 -178.5237 0.81 -0.6517 179.8258 178.8116 -0.7109 -0.0894 179.6355 -179.4202 0.3048 0.5284 -179.1966 -179.9508 0.3241 -3.3197 176.5214 177.8963 -2.2626 178.4809 -60.5568 57.3022 -1.3644 119.598 -122.543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00167 0.00029 0.00058 0.00168 0.00170 0.00233 0.00543 0.00571 0.00805 0.00831 0.00982 0.01175 0.01268 0.01347 0.01495 0.01692 0.01714 0.01729 0.01761 0.01837 0.01866 0.01928 0.01961 0.02013 0.02068 0.02238 0.02352 0.02403 0.02420 0.02484 0.02502 0.02547 0.02552 0.02610 0.02650 0.02655 0.02732 0.02922 0.02938 0.02966 0.03046 0.03079 0.03101 0.03131 0.03220 0.03343 0.03967 0.04067 0.04282 0.04592 0.05088 0.05114 0.05383 0.05434 0.05486 0.05540 0.05552 0.06058 0.06405 0.07644 0.09361 0.10287 0.10645 0.10725 0.10891 0.11166 0.11265 0.11326 0.11486 0.11725 0.11849 0.11947 0.12001 0.12034 0.12048 0.12079 0.12126 0.12410 0.12473 0.12543 0.12881 0.13139 0.13250 0.13375 0.13513 0.13697 0.13851 0.13998 0.14143 0.14266 0.14570 0.15082 0.16741 0.16818 0.18149 0.18247 0.19017 0.19207 0.19342 0.19622 0.19692 0.19697 0.19996 0.20175 0.20440 0.21558 0.22016 0.22265 0.24043 0.24123 0.24390 0.26051 0.26471 0.26858 0.28204 0.29309 0.30162 0.31331 0.31928 0.32286 0.33410 0.34159 0.34236 0.34277 0.34311 0.34545 0.34656 0.34889 0.34920 0.35024 0.35245 0.35386 0.35499 0.36324 0.36388 0.36431 0.36551 0.36585 0.36754 0.36834 0.37017 0.37063 0.37137 0.37190 0.37265 0.37318 0.37796 0.38271 0.38427 0.38916 0.39372 0.40041 0.42037 0.43139 0.43790 0.44167 0.44482 0.45561 0.48216 0.48911 0.49034 0.49806 0.51505 0.51929 0.52586 0.52656 0.56452 0.56685 0.57097 0.58508 0.59353 0.64990 0.68261 0.71148 Angle between quadratic step and forces= 69.37 degrees. 1 2 3 0.00891562 0.00003689 0.00000000 0.00003021 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 4.02706 3.95851 3.65687 3.75881 3.81090 2.63367 2.53603 2.81202 2.63262 2.05834 2.62710 2.06262 2.62939 2.06062 2.51698 2.06283 2.62944 2.55037 2.63121 2.05904 2.51915 2.62091 2.85918 2.62754 2.05863 2.05887 2.52421 2.51557 2.52450 2.05948 2.67082 2.64852 2.84208 2.38842 2.41147 2.84030 2.07313 2.08279 2.07769 2.08317 2.07304 2.07753 2.07948 2.06680 2.06398 2.55172 2.81786 2.75260 2.64848 2.64676 2.63342 2.06465 2.63374 2.06420 2.63722 2.06475 2.63673 2.06454 2.06464 2.50659 2.83848 2.07642 2.08213 2.08162 1.35996 1.64475 1.54017 1.67073 1.66315 1.63531 1.58745 1.75907 2.11762 2.15599 2.00930 2.07258 2.11785 2.09275 2.08275 2.09335 2.10706 2.06596 2.12279 2.09444 2.13209 2.11540 2.03567 1.98827 2.18670 2.09515 2.14026 2.03093 2.11163 2.07574 2.10959 2.09784 1.99341 2.19052 2.09015 2.09006 2.07366 2.11946 2.14120 2.03857 2.10341 2.05722 2.13214 2.09382 1.93734 1.95874 1.93503 1.87896 1.87143 1.87876 2.04515 2.04320 2.19185 2.07709 2.18191 2.02418 2.19167 2.08498 2.00645 2.17720 1.96711 1.89493 1.91040 1.89986 1.91693 1.87204 1.89840 1.96443 1.91049 1.89988 1.87147 1.91674 2.16369 2.04875 2.11299 2.12111 2.12682 2.09557 2.06080 2.10955 2.09994 2.07367 2.10525 2.08713 2.09042 2.10471 2.08569 2.09275 2.09673 2.08930 2.09709 2.09761 2.08954 2.09601 2.08834 2.09764 2.09719 2.02321 1.91534 2.34447 2.07325 2.02312 2.18681 1.95040 1.92396 1.92219 1.89673 1.90067 1.86776 3.02310 3.00471 2.99503 3.31289 0.23759 -3.07796 -3.07529 -0.10766 -1.44205 1.52559 -0.22849 3.05891 1.28936 -1.70643 3.05967 0.06388 1.35161 -0.19320 -1.95379 -1.43583 -2.79147 0.20713 1.80722 -1.73978 1.41869 1.59061 -1.53410 -0.04906 3.10942 0.00885 -3.13657 -3.10635 0.03142 2.95693 -0.02073 -0.20897 3.09656 0.01805 3.13059 -3.09864 0.01391 0.00838 -3.14058 -3.12944 0.00478 -0.01357 3.12852 3.13545 -0.00564 0.00196 3.13564 -3.14012 -0.00645 -2.94251 0.01528 0.20666 -3.11874 3.10140 -0.03491 -0.00984 3.13704 0.19227 -3.08599 -2.97786 0.02707 -0.01253 3.13213 3.12381 -0.01471 2.96617 -0.18143 -0.02219 3.11340 0.01733 -3.12595 -3.12741 0.01249 1.00402 3.10750 -1.07408 -2.13445 -0.03097 2.07064 -0.00013 -3.14007 -3.13550 0.00774 0.02378 -3.11632 3.07969 -0.06040 3.13454 -0.02128 0.07854 -3.07728 -0.19627 1.90988 -2.33499 2.94395 -1.23308 0.80523 -0.11919 3.02387 0.09214 -3.03579 -1.90731 0.19953 2.33624 1.22152 -2.95483 -0.81812 -0.04952 3.09316 3.12039 -0.02011 -0.67435 2.47533 2.46618 -0.66734 1.87715 -1.28666 -1.26340 1.85599 -3.13166 -0.01982 0.00198 3.11381 3.13940 0.00713 0.00572 -3.12654 -0.00405 3.12592 -3.11583 0.01414 -0.01137 3.13855 3.12085 -0.01241 -0.00156 3.13523 -3.13147 0.00532 0.00922 -3.12757 -3.14073 0.00566 -0.05794 3.08088 3.10488 -0.03949 3.11508 -1.05692 1.00011 -0.02381 2.08738 -2.13878 -0.00001 0.00000 -0.00007 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 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-1.05330 1.00386 -0.02052 2.09079 -2.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.073809 0.008915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.687663e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0613707933 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.1789054 0.0780047 0.0658312 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= 653 651 651 653 653 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2984.31379110037 -2984.31379110 1 2.4451 2.966010042668e+03 -1.605588583227e+04 5.576528894937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526284717 LenY= 7525833805 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. 2.4451 Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 18483 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.34D-13 1.00D-09 XBig12= 3.83D+02 5.82D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.34D-13 1.00D-09 XBig12= 3.49D+01 7.43D-01. 180 vectors produced by pass 2 Test12= 1.34D-13 1.00D-09 XBig12= 1.79D+00 2.38D-01. 180 vectors produced by pass 3 Test12= 1.34D-13 1.00D-09 XBig12= 3.50D-02 2.12D-02. 180 vectors produced by pass 4 Test12= 1.34D-13 1.00D-09 XBig12= 5.09D-04 1.92D-03. 180 vectors produced by pass 5 Test12= 1.34D-13 1.00D-09 XBig12= 7.05D-06 1.94D-04. 180 vectors produced by pass 6 Test12= 1.34D-13 1.00D-09 XBig12= 8.13D-08 2.03D-05. 134 vectors produced by pass 7 Test12= 1.34D-13 1.00D-09 XBig12= 7.52D-10 1.66D-06. 35 vectors produced by pass 8 Test12= 1.34D-13 1.00D-09 XBig12= 6.79D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 1.34D-13 1.00D-09 XBig12= 7.31D-14 1.78D-08. 3 vectors produced by pass 10 Test12= 1.34D-13 1.00D-09 XBig12= 8.34D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1435 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 489.66 Bohr**3. 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Gaussian 16 25-Nov-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 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5804,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_T_opt1.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0613707933 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1789054 0.0780047 0.0658312 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= 1597 1585 1585 1585 1597 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2985.44716912648 -2985.64627387980 -0.199104753326 -2986.26016688204 -0.613893002233 -2986.26068367583 -0.000516793790 -2986.26110434534 -0.000420669517 -2986.26117130669 -0.000066961346 -2986.26117812119 -0.000006814496 -2986.26117939636 -0.000001275169 -2986.26117989664 -0.000000500288 -2986.26118034797 -0.000000451332 -2986.26118079623 -0.000000448259 -2986.26118105659 -0.000000260359 -2986.26118120323 -0.000000146633 -2986.26118132248 -0.000000119253 -2986.26118150770 -0.000000185220 -2986.26118170260 -0.000000194897 -2986.26118188090 -0.000000178306 -2986.26118196035 -0.000000079443 -2986.26118198708 -0.000000026731 -2986.26118199319 -0.000000006118 -2986.26118199635 -0.000000003152 -2986.26118199776 -0.000000001416 -2986.26118199833 -0.000000000564 -2986.26118199861 -0.000000000285 -2986.26118199872 -0.000000000106 -2986.26118199888 -0.000000000160 -2986.26118199907 -0.000000000196 -2986.26118199925 -0.000000000179 -2986.26118199928 -0.000000000032 -2986.26118199947 -0.000000000191 -2986.26118199976 -0.000000000285 -2986.26118200021 -0.000000000454 -2986.26118200 33 2.4395 2.975995880375e+03 -1.607004870558e+04 5.578758539646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.4395 -2986.26118200087 -2986.26118200 2.4395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.02586 -0.00197 0.00105 -0.00011 0.00171 -0.00054 0.06083 0.00011 0.00009 0.00044 -0.00138 -0.00063 0.01972 0.00048 0.00004 0.00185 0.00109 0.00024 0.00011 -0.00026 0.00014 0.00002 0.00014 0.00029 -0.00014 0.00032 0.00037 0.03761 0.00690 0.00024 -0.00027 -0.00017 0.00375 -0.00023 -0.00009 -0.00014 0.09570 -0.00885 -0.01704 0.00220 0.00291 -0.00346 -0.00443 0.00229 0.00252 -0.00072 -0.00024 -0.00056 -0.00017 0.00062 0.00008 0.00010 -0.00015 -0.11682 -0.00007 -0.02413 0.00073 0.00141 0.00129 0.00002 13.67944 -1.10721 0.58896 -0.05924 0.96025 -0.30519 9.82645 0.24403 0.21157 0.98413 -0.77296 -0.35176 3.18609 0.27223 0.09120 1.03953 0.61038 0.54543 0.24197 -0.14861 0.28965 0.03274 0.29180 0.16388 -0.32081 0.17956 0.20656 -11.39876 3.87998 0.54456 -0.59901 -0.38217 2.10566 -0.50504 -0.19720 -0.31216 -29.00779 -19.77474 -9.57588 4.91051 6.50554 -1.94500 -2.48742 1.28850 1.41377 -0.40231 -0.54542 -0.31291 -0.39103 0.35053 0.17876 0.21985 -0.34151 -65.66603 -0.03964 -13.56278 1.62334 3.15283 2.87480 0.04769 4.88116 -0.39508 0.21016 -0.02114 0.34264 -0.10890 3.50632 0.08707 0.07550 0.35116 -0.27581 -0.12552 1.13688 0.09714 0.03254 0.37093 0.21780 0.19462 0.08634 -0.05303 0.10335 0.01168 0.10412 0.05848 -0.11447 0.06407 0.07370 -4.06736 1.38447 0.19431 -0.21374 -0.13637 0.75135 -0.18021 -0.07037 -0.11139 -10.35070 -7.05612 -3.41691 1.75219 2.32134 -0.69402 -0.88757 0.45977 0.50447 -0.14355 -0.19462 -0.11165 -0.13953 0.12508 0.06379 0.07845 -0.12186 -23.43127 -0.01414 -4.83954 0.57925 1.12501 1.02580 0.01702 4.56297 -0.36933 0.19646 -0.01976 0.32030 -0.10180 3.27775 0.08140 0.07057 0.32827 -0.25783 -0.11733 1.06277 0.09081 0.03042 0.34675 0.20360 0.18194 0.08071 -0.04957 0.09662 0.01092 0.09733 0.05467 -0.10701 0.05990 0.06890 -3.80222 1.29422 0.18164 -0.19981 -0.12748 0.70237 -0.16846 -0.06578 -0.10413 -9.67596 -6.59614 -3.19417 1.63797 2.17001 -0.64878 -0.82972 0.42980 0.47158 -0.13420 -0.18193 -0.10438 -0.13043 0.11692 0.05963 0.07334 -0.11392 -21.90383 -0.01322 -4.52406 0.54149 1.05167 0.95893 0.01591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.853058 0.020608 0.003454 0.001836 -0.003387 -0.009335 0.004602 0.003988 -0.002131 -0.010345 0.021718 0.009690 0.063950 0.001123 0.005119 -0.003323 0.005664 -0.009460 0.000397 0.001877 0.002907 0.000825 0.002670 -0.000957 -0.000265 -0.011827 0.003326 0.130632 -0.007848 -0.001974 -0.003253 -0.004000 0.004733 0.001692 0.002454 0.006441 -0.089784 -0.007937 -0.042028 0.002605 -0.014774 0.023328 0.004484 -0.002710 0.000357 0.002052 -0.000969 0.004621 0.004847 0.000489 0.000380 0.002903 0.001393 0.014291 0.046078 0.007765 0.000724 -0.002041 -0.000382 0.000355 -2.189751 -0.002146 -0.001248 0.003860 0.006078 0.024560 0.053278 -0.001360 0.004626 0.021258 -0.014718 -0.002150 -0.016829 -0.004786 -0.002521 0.005812 0.002523 0.017299 0.001758 -0.000719 -0.001413 -0.000125 -0.001320 0.001270 -0.001005 -0.010865 -0.000166 -0.092197 -0.007395 -0.002467 -0.002799 -0.004102 0.000578 0.002038 -0.000463 -0.002771 -0.196785 0.003416 0.050501 0.007895 0.014628 0.004347 -0.007703 0.006026 0.009088 -0.005574 -0.000449 -0.006388 -0.002210 0.005107 -0.001182 -0.001804 -0.000935 -0.262237 0.025480 -0.014948 0.002651 0.002998 0.001371 0.001317 1.336693 -0.018461 -0.002207 -0.005696 -0.002690 -0.015225 -0.057879 -0.002628 -0.002495 -0.010912 -0.007000 -0.007540 -0.047121 0.003663 -0.002598 -0.002489 -0.008187 -0.007839 -0.002155 -0.001158 -0.001494 -0.000700 -0.001350 -0.000313 0.001270 0.022692 -0.003160 -0.038434 0.015242 0.004441 0.006052 0.008102 -0.005312 -0.003729 -0.001991 -0.003670 0.286570 0.004521 -0.008473 -0.010500 0.000146 -0.027675 0.003218 -0.003316 -0.009445 0.003522 0.001418 0.001767 -0.002637 -0.005595 0.000802 -0.001098 -0.000458 0.247945 -0.071558 0.007183 -0.003376 -0.000957 -0.000989 -0.001672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.388372 -0.014353 -0.007044 -0.004483 -0.005495 -0.005984 -0.099580 -0.002922 -0.001517 0.003177 0.002114 0.001829 0.054650 0.003345 0.000037 0.017646 0.006636 0.007800 0.003289 0.001456 0.000621 0.001296 0.000990 0.003448 0.004022 0.015966 0.027806 0.073801 -0.000043 0.000876 -0.000849 0.000282 0.008574 0.005705 0.003642 0.003802 -0.026189 -0.008116 0.111795 0.009315 -0.006060 -0.065374 -0.002630 -0.011139 -0.010106 0.002221 -0.002754 0.002296 -0.007147 -0.007921 -0.000478 -0.000651 -0.000139 0.239660 0.047077 0.025212 0.000015 -0.003051 -0.003782 -0.002264 0.899515 -0.004217 0.000106 -0.000399 0.000319 -0.000256 -0.002790 -0.000353 0.000016 -0.000106 -0.000097 -0.000170 0.003353 0.001249 -0.000185 0.002152 0.000207 -0.000443 0.000081 -0.000048 0.000427 0.000041 -0.000906 0.008435 0.005227 0.009692 0.006518 -0.035550 -0.001443 0.001857 -0.001681 0.000473 0.000028 -0.000269 0.001750 -0.000577 -0.087245 -0.010680 0.145547 -0.002477 -0.005561 -0.067241 0.002507 0.007381 0.002312 0.002363 0.001396 0.002102 0.000002 0.002642 0.001640 0.001210 0.001921 0.058116 0.004740 0.013955 -0.000104 -0.002006 0.000953 -0.000146 -0.791245 -0.000815 0.000036 0.000593 0.000169 -0.000625 0.003148 0.000161 -0.000103 -0.003025 0.002180 0.000537 0.003562 -0.001528 0.000026 0.004209 0.001259 0.004277 0.000406 -0.000010 0.000128 0.000019 -0.000195 0.006116 0.004739 0.022449 0.014131 -0.073516 0.005396 0.002358 0.003833 -0.001271 -0.000134 -0.000461 0.001094 -0.000118 -0.017396 0.023355 -0.103640 0.005648 -0.011008 0.075464 -0.005672 -0.009146 -0.003068 -0.000934 -0.005788 0.000044 -0.000250 -0.001012 -0.000914 0.000019 0.000081 -0.088601 -0.005767 -0.021309 0.002115 0.000514 0.003133 0.000179 -0.379 0.8932 0.242 0.6534 0.4434 -0.6136 0.6553 0.0744 0.7517 -2.9932 0.9507 2.0425 -377.979 120.048 257.931 -134.872 42.836 92.036 -126.08 40.044 86.036 1 Co 59 0.1693 0.187 0.9677 0.4015 0.8836 -0.241 0.9001 -0.4293 -0.0745 -0.0194 -0.0084 0.0278 -2.597 -1.133 3.731 -0.927 -0.404 1.331 -0.866 -0.378 1.244 2 C 13 0.5845 0.8111 -0.0221 0.008 0.0215 0.9997 0.8114 -0.5845 0.0061 -0.0063 -0.0022 0.0085 -0.849 -0.296 1.145 -0.303 -0.106 0.408 -0.283 -0.099 0.382 3 C 13 0.0222 -0.0513 0.9984 0.7817 0.6234 0.0147 -0.6232 0.7802 0.054 -0.0057 -0.0017 0.0075 -0.77 -0.234 1.004 -0.275 -0.084 0.358 -0.257 -0.078 0.335 4 C 13 0.9034 0.4144 -0.1099 0.1007 0.0442 0.9939 -0.4167 0.909 0.0018 -0.0059 -0.0027 0.0086 -0.798 -0.356 1.154 -0.285 -0.127 0.412 -0.266 -0.119 0.385 5 C 13 0.0694 0.0261 0.9972 0.9832 0.1673 -0.0728 -0.1687 0.9856 -0.014 -0.0153 -0.0103 0.0256 -2.048 -1.387 3.434 -0.731 -0.495 1.225 -0.683 -0.463 1.146 6 C 13 0.7867 0.6171 0.0161 0.001 -0.0274 0.9996 -0.6174 0.7864 0.0222 -0.0736 -0.058 0.1315 -2.838 -2.236 5.073 -1.013 -0.798 1.81 -0.947 -0.746 1.692 7 N 14 -0.2473 -0.6488 0.7197 0.3214 0.6457 0.6926 0.9141 -0.4026 -0.0489 -0.0027 -0.0026 0.0053 -1.415 -1.41 2.825 -0.505 -0.503 1.008 -0.472 -0.47 0.942 8 H 1 0.1352 0.0432 0.9899 0.9684 0.2055 -0.1412 -0.2095 0.9777 -0.014 -0.0025 -0.0025 0.005 -1.332 -1.31 2.642 -0.475 -0.467 0.943 -0.444 -0.437 0.881 9 H 1 -0.3001 0.1174 0.9467 0.9489 -0.0653 0.3089 0.0981 0.9909 -0.0918 -0.0113 -0.0106 0.0219 -6.005 -5.655 11.659 -2.143 -2.018 4.16 -2.003 -1.886 3.889 10 H 1 -0.0557 0.9663 -0.2513 -0.0155 0.2508 0.9679 0.9983 0.0578 0.001 -0.0154 -0.0064 0.0218 -2.067 -0.863 2.931 -0.738 -0.308 1.046 -0.69 -0.288 0.978 11 C 13 0.0209 -0.1051 0.9942 -0.1477 0.9832 0.107 0.9888 0.149 -0.005 -0.0076 -0.0024 0.01 -1.02 -0.318 1.337 -0.364 -0.113 0.477 -0.34 -0.106 0.446 12 C 13 0.1609 -0.3854 0.9086 -0.4221 0.8053 0.4163 0.8922 0.4505 0.0331 -0.048 -0.0436 0.0917 -1.853 -1.683 3.535 -0.661 -0.6 1.262 -0.618 -0.561 1.179 13 N 14 -0.4133 0.8921 0.1823 0.84 0.4509 -0.3019 0.3515 -0.0284 0.9358 -0.0066 0.0025 0.0042 -0.892 0.331 0.561 -0.318 0.118 0.2 -0.298 0.111 0.187 14 C 13 0.0243 -0.2858 0.958 0.0023 0.9583 0.2858 0.9997 0.0047 -0.024 -0.0026 -0.0025 0.0051 -1.393 -1.341 2.734 -0.497 -0.478 0.975 -0.465 -0.447 0.912 15 H 1 0.7843 -0.6172 0.0626 -0.1715 -0.1187 0.978 0.5962 0.7778 0.199 -0.017 -0.0034 0.0204 -2.286 -0.453 2.739 -0.816 -0.162 0.978 -0.763 -0.151 0.914 16 C 13 0.0554 -0.148 0.9874 -0.6215 0.7689 0.1502 0.7814 0.622 0.0494 -0.0084 -0.0026 0.011 -1.122 -0.348 1.471 -0.4 -0.124 0.525 -0.374 -0.116 0.491 17 C 13 0.8824 -0.2874 0.3725 -0.3977 -0.0327 0.9169 0.2514 0.9572 0.1431 -0.0122 -0.0078 0.02 -6.503 -4.161 10.664 -2.32 -1.485 3.805 -2.169 -1.388 3.557 18 H 1 0.5963 -0.5272 0.6053 -0.4984 0.3479 0.794 0.6293 0.7752 0.0553 -0.0024 -0.002 0.0045 -1.296 -1.082 2.378 -0.462 -0.386 0.848 -0.432 -0.361 0.793 19 H 1 -0.4091 0.9112 -0.0486 -0.008 0.0497 0.9987 0.9125 0.409 -0.013 -0.0014 -0.0012 0.0025 -0.184 -0.155 0.34 -0.066 -0.055 0.121 -0.061 -0.052 0.113 20 C 13 0.009 -0.6104 0.7921 -0.1702 0.7796 0.6027 0.9854 0.1402 0.0969 -0.0016 -0.0014 0.003 -0.798 -0.728 1.526 -0.285 -0.26 0.544 -0.266 -0.243 0.509 21 F 19 -0.5728 0.8193 0.0245 -0.0011 -0.0307 0.9995 0.8197 0.5725 0.0184 -0.001 -7.0E-4 0.0017 -0.518 -0.352 0.87 -0.185 -0.126 0.31 -0.173 -0.117 0.29 22 F 19 -0.3013 0.7493 -0.5897 0.0216 0.6237 0.7814 0.9533 0.2227 -0.2041 -0.0016 -0.0015 0.0031 -0.786 -0.769 1.554 -0.28 -0.274 0.555 -0.262 -0.256 0.518 23 F 19 -0.6434 -0.2124 0.7354 -0.5294 0.8174 -0.2271 0.5529 0.5355 0.6384 -0.0095 -0.0027 0.0121 -1.269 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5.45039 5.45554 5.46609 5.46864 5.47323 5.48530 5.49736 5.50386 5.50760 5.51397 5.52144 5.52745 5.53741 5.54036 5.56648 5.56814 5.58106 5.58961 5.59281 5.59863 5.60600 5.62384 5.63659 5.64624 5.66453 5.68133 5.70059 5.70851 5.71710 5.72405 5.73066 5.73470 5.74636 5.75523 5.76308 5.76666 5.76998 5.78418 5.79283 5.80337 5.80916 5.84838 5.87068 5.87484 5.89595 5.90736 5.91635 5.93739 5.94841 5.98659 6.06196 6.07756 6.09220 6.12733 6.14393 6.14930 6.15234 6.18430 6.19698 6.23579 6.27937 6.28426 6.33596 6.41838 6.48291 6.58406 6.60478 6.62642 6.70569 6.76265 6.79776 6.86850 6.88065 6.90978 6.91262 6.92121 6.92217 6.92649 6.92972 6.93898 6.94939 6.95125 6.97474 6.99746 7.01588 7.05122 7.05458 7.08902 7.13087 7.16557 7.21521 7.28780 7.30221 7.33177 7.39877 7.43808 7.45337 7.51753 7.58782 7.67260 7.71004 8.35318 8.38473 8.39518 8.53385 8.56456 8.65370 8.76403 8.84332 8.87274 8.97417 9.02816 9.06299 9.08025 9.17229 9.23703 10.07693 10.07931 10.08346 10.09179 10.09371 10.11057 10.12942 10.13707 10.16164 10.63878 10.71199 10.72073 10.77448 10.85770 10.94062 10.97844 22.85400 22.89767 22.96187 23.00526 23.06454 23.14560 23.19438 23.20890 23.22381 23.24875 23.25678 23.28424 23.32373 23.34506 23.35573 23.39041 23.41064 23.42609 23.56114 23.57686 23.65487 23.71448 23.72656 23.74240 23.75751 23.84932 24.18420 32.91456 33.05850 44.41774 44.48415 57.22890 57.35045 57.50249 2.3901 1.4677 -1.2613 3.0754 -176.5676 -158.2910 -188.4719 -2.7122 4.1354 7.7359 -2.1241 16.1525 -14.0284 -2.7122 4.1354 7.7359 -540.8263 411.5775 -182.2035 -229.0909 231.4553 -57.0319 -161.2154 108.0760 -103.9045 22.0935 -13284.9863 -5215.5189 -2826.2515 296.8043 -1427.0696 100.2860 -9.5864 -1339.7418 -7.6872 -3341.2960 -2637.0799 -1474.8782 135.8000 -570.5476 10.2993 GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-2986.261182 S2=2.439517 S2-1=0. S2A=2.015244 RMSD=3.995e-09 Dipole=-0.9054444,1.8128433,-1.1363275 Quadrupole=-1.5792178,12.0089958,-10.429778,-2.0164823,3.0746041,5.7514378 PG=C01 [X(C27H25Co1F3N2O2)] 0 1.5364069543 -0.3319435499 -0.317719534 0 -1.0116849081 1.1404683187 -0.3416196991 0 -1.9402626891 2.1697924028 -0.1981725134 0 -1.486488324 3.4869330698 -0.2018022654 0 -0.1282239541 3.7388831535 -0.3576767967 0 0.7344715338 2.6550947791 -0.4887986906 0 0.2992755905 1.3963903204 -0.4715056215 0 -3.0038282188 1.9621232974 -0.0880956938 0 0.2661448404 4.7552989092 -0.3781063196 0 1.8085720191 2.7997807767 -0.6190706916 0 -1.3827156972 -0.2995639403 -0.3959358373 0 -2.7016774421 -0.7375430585 -0.3280178955 0 -0.3670889251 -1.1746909082 -0.5510875805 0 -2.965138669 -2.1005958707 -0.4347353953 0 -3.5198483895 -0.0297030527 -0.1984983659 0 -0.6280000922 -2.4763579091 -0.672271341 0 -1.9184916835 -2.9914060972 -0.6206160633 0 0.2254799555 -3.1365145574 -0.8223299446 0 -2.0809570333 -4.0638144264 -0.7234085736 0 -4.3992187948 -2.5750585452 -0.3480784344 0 -5.1536069039 -1.9923774275 -1.2838230814 0 -4.5042562184 -3.8924904433 -0.5073968864 0 -4.9316151348 -2.2668512038 0.8377575691 0 3.2376962247 1.3830142259 1.8237795354 0 3.795379563 1.9987990238 2.5291344511 0 2.1604111994 0.6266266549 2.338415305 0 3.711071478 1.3357120918 0.5054527011 0 3.1904226927 0.664227806 -0.446623064 0 1.8268411641 0.7340433771 3.800980177 0 2.5992716919 1.2619647177 4.3738460942 0 0.8731967984 1.2768064359 3.904579579 0 1.6762663297 -0.272403367 4.2171696813 0 4.9224864145 2.1402763719 0.1256840083 0 4.6057812122 2.9738586083 -0.5224287127 0 5.4465932271 2.5490885149 0.9983826598 0 5.6089085654 1.5138106553 -0.4616872874 0 1.4336222097 -0.1543855685 1.6607470994 0 2.2035243778 -1.7424591897 -2.527328289 0 2.3372758712 -3.8005696967 1.2150632259 0 2.6720439617 -4.3019330598 2.1276188727 0 1.4995124419 -4.2470879518 0.6749680999 0 2.9595605178 -2.691561147 0.7609698838 0 4.0865953834 -2.0605821597 1.5060685341 0 4.0728092918 -1.9894231317 2.90570693 0 5.1765106579 -1.5184806997 0.8133213064 0 5.1232721328 -1.388068464 3.5962700972 0 3.2167302948 -2.3848442805 3.4574990795 0 6.2317186274 -0.9250727909 1.5038637403 0 5.1921638146 -1.5551351231 -0.2782788721 0 6.2060175386 -0.8529629423 2.8970587154 0 5.0901921111 -1.3276965364 4.6867155734 0 7.0761750035 -0.5092215946 0.9493109273 0 7.0272188661 -0.3760136287 3.4372755487 0 2.5342234245 -2.0760589383 -0.4888173602 0 2.6690422975 -2.3912521072 -1.7701801314 0 3.4203349863 -3.5804501939 -2.2970048559 0 3.878482791 -4.164267417 -1.4866932891 0 2.7431850738 -4.237530431 -2.8659603536 0 4.2102146425 -3.2527487694 -2.9913387291 0 -2.1967517747 4.3081226977 -0.0898813359 Gaussian 16 25-Nov-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 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5804,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_T_opt1.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1789054 0.0780047 0.0658312 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= 1597 1585 1585 1585 1597 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2986.43980661601 -2986.46608675560 -0.026280139587 -2986.46500510421 0.001081651393 -2986.19020008639 0.274805017822 -2986.47163596966 -0.281435883278 -2986.48954924632 -0.017913276660 -2986.49411039003 -0.004561143701 -2986.49421120182 -0.000100811790 -2986.49426442269 -0.000053220872 -2986.49429733295 -0.000032910266 -2986.49431623874 -0.000018905786 -2986.49420328331 0.000112955434 -2986.49410884669 0.000094436617 -2986.49408111977 0.000027726919 -2986.49408542331 -0.000004303543 -2986.49409133737 -0.000005914063 -2986.49409582440 -0.000004487027 -2986.49409679137 -0.000000966969 -2986.49409689915 -0.000000107778 -2986.49409748658 -0.000000587430 -2986.49409810804 -0.000000621460 -2986.49409866591 -0.000000557874 -2986.49409919402 -0.000000528113 -2986.49410016203 -0.000000968009 -2986.49410063593 -0.000000473899 -2986.49410073346 -0.000000097528 -2986.49410075072 -0.000000017257 -2986.49410075467 -0.000000003957 -2986.49410075509 -0.000000000415 -2986.49410075507 0.000000000017 -2986.49410075519 -0.000000000114 -2986.49410075532 -0.000000000137 -2986.49410076 33 2.2408 2.977692432839e+03 -1.607193907037e+04 5.578658062423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.2408 -2986.49410075513 -2986.49410076 2.2408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.46074 -0.00272 0.00142 -0.00059 0.00169 -0.00150 0.04560 0.00002 0.00008 0.00037 -0.00043 -0.00100 0.01092 0.00115 -0.00000 0.00174 0.00036 0.00007 0.00010 -0.00036 0.00014 0.00000 0.00012 0.00557 -0.00056 -0.00518 -0.00367 0.04271 0.01155 0.00040 -0.00065 -0.00047 0.00566 -0.00058 -0.00021 -0.00040 0.10715 -0.00655 -0.02655 0.00228 0.00279 0.00114 -0.00264 0.00182 0.00187 -0.00049 -0.00019 -0.00052 -0.00014 0.00078 0.00005 0.00007 -0.00012 -0.10916 0.00898 -0.01793 0.00040 0.00091 0.00064 0.00008 243.70992 -1.52961 0.79624 -0.33182 0.94819 -0.84580 7.36712 0.05421 0.17988 0.81779 -0.24263 -0.56261 1.76381 0.64693 -0.00700 0.98073 0.20093 0.16157 0.23431 -0.20512 0.28621 0.00411 0.25508 3.13183 -1.25994 -2.91126 -2.06088 -12.94521 6.49060 0.89534 -1.44593 -1.04026 3.18005 -1.28727 -0.46521 -0.89717 -32.47804 -14.63027 -14.92395 5.09632 6.22673 0.64011 -1.48551 1.02468 1.05357 -0.27456 -0.41378 -0.29458 -0.30686 0.43832 0.11341 0.15341 -0.26094 -61.35800 5.04950 -10.07954 0.90234 2.03285 1.43965 0.17607 86.96176 -0.54580 0.28412 -0.11840 0.33834 -0.30180 2.62877 0.01934 0.06419 0.29181 -0.08658 -0.20075 0.62937 0.23084 -0.00250 0.34995 0.07170 0.05765 0.08361 -0.07319 0.10213 0.00147 0.09102 1.11751 -0.44958 -1.03881 -0.73537 -4.61917 2.31601 0.31948 -0.51594 -0.37119 1.13472 -0.45933 -0.16600 -0.32013 -11.58897 -5.22044 -5.32524 1.81849 2.22185 0.22841 -0.53007 0.36563 0.37594 -0.09797 -0.14765 -0.10511 -0.10949 0.15640 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0.3988 -0.0998 0.0966 0.0282 0.9949 -0.3996 0.9166 0.0129 -0.0059 -0.001 0.0069 -0.787 -0.138 0.925 -0.281 -0.049 0.33 -0.262 -0.046 0.309 5 C 13 0.1052 0.0734 0.9917 0.9751 0.1879 -0.1173 -0.195 0.9794 -0.0518 -0.0153 -0.0087 0.0239 -2.051 -1.161 3.212 -0.732 -0.414 1.146 -0.684 -0.387 1.072 6 C 13 0.7977 0.6021 0.0348 -0.0163 -0.0362 0.9992 -0.6029 0.7976 0.0191 -0.0581 -0.0417 0.0999 -2.242 -1.609 3.852 -0.8 -0.574 1.374 -0.748 -0.537 1.285 7 N 14 0.3911 0.8718 0.295 -0.0812 -0.2866 0.9546 0.9168 -0.3973 -0.0413 -0.0026 -0.0024 0.005 -1.367 -1.296 2.663 -0.488 -0.462 0.95 -0.456 -0.432 0.888 8 H 1 0.9763 0.2102 -0.0513 0.0455 0.0325 0.9984 -0.2115 0.9771 -0.0221 -0.0024 -0.0023 0.0047 -1.268 -1.225 2.494 -0.453 -0.437 0.89 -0.423 -0.409 0.832 9 H 1 -0.3198 0.1143 0.9406 0.9443 -0.0428 0.3263 0.0775 0.9925 -0.0943 -0.0102 -0.01 0.0203 -5.464 -5.35 10.814 -1.95 -1.909 3.859 -1.823 -1.785 3.607 10 H 1 -0.0689 0.9709 -0.2292 -0.0253 0.228 0.9733 0.9973 0.0729 0.0089 -0.0158 -0.0037 0.0195 -2.122 -0.5 2.623 -0.757 -0.179 0.936 -0.708 -0.167 0.875 11 C 13 0.0032 -0.1191 0.9929 -0.1417 0.9828 0.1184 0.9899 0.141 0.0138 -0.007 -0.0021 0.0091 -0.942 -0.277 1.219 -0.336 -0.099 0.435 -0.314 -0.092 0.406 12 C 13 0.3239 -0.6521 0.6854 -0.3447 0.5933 0.7274 0.881 0.4719 0.0326 -0.0379 -0.0343 0.0723 -1.463 -1.324 2.787 -0.522 -0.472 0.995 -0.488 -0.442 0.93 13 N 14 -0.3962 0.8936 0.211 0.8863 0.4323 -0.1661 0.2397 -0.1212 0.9633 -0.007 0.0018 0.0052 -0.941 0.241 0.7 -0.336 0.086 0.25 -0.314 0.08 0.233 14 C 13 0.0147 -0.2974 0.9546 0.0071 0.9548 0.2973 0.9999 -0.0024 -0.0161 -0.0024 -0.0024 0.0048 -1.301 -1.257 2.558 -0.464 -0.448 0.913 -0.434 -0.419 0.853 15 H 1 0.7475 -0.6549 0.1116 -0.2393 -0.1088 0.9648 0.6197 0.7479 0.238 -0.0161 -0.0025 0.0186 -2.156 -0.339 2.495 -0.769 -0.121 0.89 -0.719 -0.113 0.832 16 C 13 -0.0107 -0.136 0.9906 -0.6183 0.7795 0.1003 0.7859 0.6114 0.0925 -0.0077 -0.0023 0.01 -1.03 -0.305 1.335 -0.368 -0.109 0.477 -0.344 -0.102 0.445 17 C 13 0.8692 -0.3303 0.368 -0.3955 -0.0177 0.9183 0.2968 0.9437 0.146 -0.0107 -0.0082 0.0189 -5.72 -4.349 10.069 -2.041 -1.552 3.593 -1.908 -1.451 3.359 18 H 1 0.5232 -0.5119 0.6814 -0.5474 0.4109 0.729 0.6532 0.7544 0.0652 -0.0023 -0.002 0.0043 -1.204 -1.066 2.27 -0.43 -0.38 0.81 -0.402 -0.356 0.757 19 H 1 -0.3934 0.9191 0.023 0.0227 -0.0153 0.9996 0.9191 0.3938 -0.0148 -0.0013 -0.0011 0.0024 -0.176 -0.151 0.326 -0.063 -0.054 0.116 -0.059 -0.05 0.109 20 C 13 0.0215 -0.6586 0.7521 -0.1559 0.7409 0.6533 0.9875 0.1313 0.0867 -0.0017 -0.0016 0.0033 -0.858 -0.786 1.645 -0.306 -0.281 0.587 -0.286 -0.262 0.549 21 F 19 -0.572 0.8203 5.0E-4 -0.0271 -0.0196 0.9994 0.8198 0.5717 0.0334 -0.001 -6.0E-4 0.0017 -0.514 -0.322 0.836 -0.183 -0.115 0.298 -0.171 -0.107 0.279 22 F 19 -0.1383 0.9244 0.3554 0.2465 -0.3154 0.9164 0.9592 0.2144 -0.1843 -0.0017 -0.0016 0.0033 -0.842 -0.816 1.658 -0.3 -0.291 0.592 -0.281 -0.272 0.553 23 F 19 -0.6107 -0.162 0.7751 0.6788 0.3969 0.6178 -0.4077 0.9035 -0.1324 -0.0181 -0.0028 0.0209 -2.433 -0.373 2.806 -0.868 -0.133 1.001 -0.812 -0.124 0.936 24 C 13 -0.649 -0.211 0.7309 -0.5154 0.8286 -0.2185 0.5596 0.5185 0.6465 -0.0064 -0.0048 0.0112 -3.415 -2.575 5.99 -1.218 -0.919 2.137 -1.139 -0.859 1.998 25 H 1 -0.5945 0.7735 -0.2197 0.7334 0.4097 -0.5425 0.3296 0.4836 0.8108 -0.0442 -0.0019 0.0461 -5.936 -0.25 6.186 -2.118 -0.089 2.207 -1.98 -0.083 2.063 26 C 13 -0.5982 0.7719 -0.2155 -0.4423 -0.0937 0.8919 0.6683 0.6289 0.3975 -0.0425 0.0026 0.0399 -5.705 0.349 5.356 -2.036 0.125 1.911 -1.903 0.116 1.787 27 C 13 -0.046 0.7792 0.6251 0.4678 -0.5361 0.7027 0.8826 0.3248 -0.3398 -0.1704 0.0286 0.1418 12.327 -2.066 -10.261 4.399 -0.737 -3.661 4.112 -0.689 -3.423 28 O 17 -0.4334 0.8698 -0.2358 0.8957 0.4447 -0.0059 -0.0998 0.2137 0.9718 -0.0119 -0.0105 0.0224 -1.596 -1.408 3.004 -0.569 -0.502 1.072 -0.532 -0.47 1.002 29 C 13 -0.3735 0.9052 -0.2029 0.8873 0.2848 -0.3627 0.2705 0.3155 0.9096 -0.0038 -0.0023 0.006 -2.015 -1.204 3.219 -0.719 -0.43 1.149 -0.672 -0.402 1.074 30 H 1 0.3245 0.8983 -0.2961 0.9234 -0.2331 0.3049 -0.2049 0.3724 0.9052 -0.0046 -0.0032 0.0079 -2.479 -1.723 4.202 -0.885 -0.615 1.499 -0.827 -0.575 1.402 31 H 1 0.8412 -0.5344 -0.0821 0.5403 0.8368 0.0883 0.0215 -0.1187 0.9927 -0.0048 -0.0037 0.0085 -2.558 -1.991 4.549 -0.913 -0.711 1.623 -0.853 -0.664 1.517 32 H 1 -0.6214 0.7832 0.0203 0.0533 0.0164 0.9984 0.7816 0.6216 -0.052 -0.0071 -0.0056 0.0127 -0.953 -0.746 1.699 -0.34 -0.266 0.606 -0.318 -0.249 0.567 33 C 13 -0.5756 0.5765 0.5799 0.4571 -0.3611 0.8128 0.678 0.7329 -0.0557 -0.0039 -0.0035 0.0074 -2.07 -1.861 3.932 -0.739 -0.664 1.403 -0.691 -0.621 1.311 34 H 1 -0.5834 0.8092 0.07 -0.166 -0.2032 0.965 0.795 0.5514 0.2529 -0.0031 -0.0025 0.0055 -1.632 -1.31 2.942 -0.582 -0.467 1.05 -0.545 -0.437 0.981 35 H 1 -0.3437 0.8674 -0.3599 -0.076 0.3562 0.9313 0.936 0.3474 -0.0565 -0.0041 -0.0036 0.0077 -2.189 -1.932 4.12 -0.781 -0.689 1.47 -0.73 -0.644 1.374 36 H 1 0.339 0.9319 0.1292 0.8737 -0.3628 0.324 -0.3488 -0.0031 0.9372 -0.2778 -0.0868 0.3646 20.1 6.279 -26.379 7.172 2.24 -9.413 6.705 2.094 -8.799 37 O 17 -0.1122 0.7256 -0.6789 0.9485 0.282 0.1446 -0.2964 0.6277 0.7198 -0.0181 -0.0131 0.0311 -9.637 -6.975 16.612 -3.439 -2.489 5.928 -3.215 -2.327 5.541 38 H 1 0.6664 -0.4419 -0.6005 0.724 0.1913 0.6627 0.178 0.8764 -0.4475 -0.1852 0.0852 0.1001 -24.855 11.428 13.427 -8.869 4.078 4.791 -8.291 3.812 4.479 39 C 13 0.2878 -0.3326 0.8981 0.7888 -0.4494 -0.4192 0.543 0.8291 0.133 -0.0109 -0.0012 0.0121 -5.83 -0.644 6.473 -2.08 -0.23 2.31 -1.945 -0.215 2.159 40 H 1 0.8653 0.2848 0.4124 -0.4939 0.3442 0.7985 -0.0854 0.8947 -0.4385 -0.0168 -0.0018 0.0185 -8.962 -0.934 9.896 -3.198 -0.333 3.531 -2.99 -0.312 3.301 41 H 1 0.1497 -0.5169 0.8428 0.7653 0.6004 0.2322 0.6261 -0.6102 -0.4855 -0.0498 -0.0302 0.08 -6.687 -4.049 10.737 -2.386 -1.445 3.831 -2.231 -1.351 3.581 42 C 13 0.2758 0.8743 0.3994 -0.6458 -0.1392 0.7507 0.7119 -0.465 0.5262 -0.0082 -0.002 0.0102 -1.094 -0.27 1.365 -0.39 -0.096 0.487 -0.365 -0.09 0.455 43 C 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S2A=2.007468 RMSD=3.282e-09 Dipole=-0.9926548,2.2236646,-0.9877041 Quadrupole=-0.3703489,10.2168501,-9.8465012,-0.4171035,4.0510756,5.3332641 PG=C01 [X(C27H25Co1F3N2O2)] 0 1.5364069543 -0.3319435499 -0.317719534 0 -1.0116849081 1.1404683187 -0.3416196991 0 -1.9402626891 2.1697924028 -0.1981725134 0 -1.486488324 3.4869330698 -0.2018022654 0 -0.1282239541 3.7388831535 -0.3576767967 0 0.7344715338 2.6550947791 -0.4887986906 0 0.2992755905 1.3963903204 -0.4715056215 0 -3.0038282188 1.9621232974 -0.0880956938 0 0.2661448404 4.7552989092 -0.3781063196 0 1.8085720191 2.7997807767 -0.6190706916 0 -1.3827156972 -0.2995639403 -0.3959358373 0 -2.7016774421 -0.7375430585 -0.3280178955 0 -0.3670889251 -1.1746909082 -0.5510875805 0 -2.965138669 -2.1005958707 -0.4347353953 0 -3.5198483895 -0.0297030527 -0.1984983659 0 -0.6280000922 -2.4763579091 -0.672271341 0 -1.9184916835 -2.9914060972 -0.6206160633 0 0.2254799555 -3.1365145574 -0.8223299446 0 -2.0809570333 -4.0638144264 -0.7234085736 0 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4.0728092918 -1.9894231317 2.90570693 0 5.1765106579 -1.5184806997 0.8133213064 0 5.1232721328 -1.388068464 3.5962700972 0 3.2167302948 -2.3848442805 3.4574990795 0 6.2317186274 -0.9250727909 1.5038637403 0 5.1921638146 -1.5551351231 -0.2782788721 0 6.2060175386 -0.8529629423 2.8970587154 0 5.0901921111 -1.3276965364 4.6867155734 0 7.0761750035 -0.5092215946 0.9493109273 0 7.0272188661 -0.3760136287 3.4372755487 0 2.5342234245 -2.0760589383 -0.4888173602 0 2.6690422975 -2.3912521072 -1.7701801314 0 3.4203349863 -3.5804501939 -2.2970048559 0 3.878482791 -4.164267417 -1.4866932891 0 2.7431850738 -4.237530431 -2.8659603536 0 4.2102146425 -3.2527487694 -2.9913387291 0 -2.1967517747 4.3081226977 -0.0898813359 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 AuxInfo=1/0/N:4,5,3,17,6,16,12,14,2,11,20,21,22,23,7,13;56,39,55,50,46,48,54,44,45,42,43;29,33,24,26,27,37,28;1/E:(12,13,14);(5,6)(8,9);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;/rA:60nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3C3OCHHHCHHHOHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s14;s20;s20;s20;;s24;s24;s24;s1s27;s26;s29;s29;s29;s27;s33;s33;s33;s1s26;;;s39;s39;s39;s42;s43;s43;s44;s44;s45;s45;s46s48;s46;s48;s50;s1s42;s38s54;s55;s56;s56;s56;s4;/rC:1.5364,-.3319,-.3177;-1.0117,1.1405,-.3416;-1.9403,2.1698,-.1982;-1.4865,3.4869,-.2018;-.1282,3.7389,-.3577;.7345,2.6551,-.4888;.2993,1.3964,-.4715;-3.0038,1.9621,-.0881;.2661,4.7553,-.3781;1.8086,2.7998,-.6191;-1.3827,-.2996,-.3959;-2.7017,-.7375,-.328;-.3671,-1.1747,-.5511;-2.9651,-2.1006,-.4347;-3.5198,-.0297,-.1985;-.628,-2.4764,-.6723;-1.9185,-2.9914,-.6206;.2255,-3.1365,-.8223;-2.081,-4.0638,-.7234;-4.3992,-2.5751,-.3481;-5.1536,-1.9924,-1.2838;-4.5043,-3.8925,-.5074;-4.9316,-2.2669,.8378;3.2377,1.383,1.8238;3.7954,1.9988,2.5291;2.1604,.6266,2.3384;3.7111,1.3357,.5055;3.1904,.6642,-.4466;1.8268,.734,3.801;2.5993,1.262,4.3738;.8732,1.2768,3.9046;1.6763,-.2724,4.2172;4.9225,2.1403,.1257;4.6058,2.9739,-.5224;5.4466,2.5491,.9984;5.6089,1.5138,-.4617;1.4336,-.1544,1.6607;2.2035,-1.7425,-2.5273;2.3373,-3.8006,1.2151;2.672,-4.3019,2.1276;1.4995,-4.2471,.675;2.9596,-2.6916,.761;4.0866,-2.0606,1.5061;4.0728,-1.9894,2.9057;5.1765,-1.5185,.8133;5.1233,-1.3881,3.5963;3.2167,-2.3848,3.4575;6.2317,-.9251,1.5039;5.1922,-1.5551,-.2783;6.206,-.853,2.8971;5.0902,-1.3277,4.6867;7.0762,-.5092,.9493;7.0272,-.376,3.4373;2.5342,-2.0761,-.4888;2.669,-2.3913,-1.7702;3.4203,-3.5804,-2.297;3.8785,-4.1643,-1.4867;2.7432,-4.2375,-2.866;4.2102,-3.2527,-2.9913;-2.1968,4.3081,-.0899;/R:/0/N:56,29,33,39,55,50,46,48,4,5,44,45,3,17,6,16,24,12,26,27,42,43,14,54,2,11,20,1,21,22,23,7,13,37,28/E:(2,3)(7,8)(11,12)(19,20)(29,30,31)(34,35)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.5 chk=3_T_opt1.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1789054 0.0780047 0.0658312 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= 1597 1585 1585 1585 1597 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2985.58645389477 -2985.63578081072 -0.049326915956 -2985.62432858386 0.011452226864 -2985.63892124928 -0.014592665425 -2985.63992964920 -0.001008399914 -2985.64038819454 -0.000458545343 -2985.64078259389 -0.000394399352 -2985.64130314171 -0.000520547814 -2985.64167293882 -0.000369797110 -2985.64184763320 -0.000174694389 -2985.64185772669 -0.000010093488 -2985.64227534688 -0.000417620192 -2985.64235733261 -0.000081985728 -2985.64268468208 -0.000327349472 -2985.64306708488 -0.000382402794 -2985.64385497994 -0.000787895060 -2985.64241888030 0.001436099638 -2985.64439770408 -0.001978823778 -2985.64458560813 -0.000187904048 -2985.64459946831 -0.000013860184 -2985.64467352880 -0.000074060492 -2985.64468450775 -0.000010978945 -2985.64467858623 0.000005921517 -2985.64467993516 -0.000001348933 -2985.64468618265 -0.000006247486 -2985.64468760526 -0.000001422608 -2985.64468789069 -0.000000285434 -2985.64468797678 -0.000000086085 -2985.64468809954 -0.000000122767 -2985.64468812736 -0.000000027819 -2985.64468813686 -0.000000009499 -2985.64468814261 -0.000000005751 -2985.64468814 33 2.3831 2.975697165225e+03 -1.606968430874e+04 5.579247981016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.3831 -2985.64468814997 -2985.64468815506 -0.000000005091 -2985.64468816 2.3830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.83897 -0.00274 0.00132 -0.00032 0.00182 -0.00213 0.05938 0.00011 0.00005 0.00054 -0.00015 -0.00108 0.01489 0.00120 0.00007 0.00130 0.00032 0.00013 0.00009 -0.00050 0.00018 0.00001 0.00020 0.00017 0.00012 0.00044 0.00218 0.04221 0.00905 0.00038 -0.00041 -0.00028 0.00467 -0.00030 -0.00010 -0.00018 0.10274 -0.00908 -0.02830 0.00301 0.00357 0.00154 -0.00383 0.00227 0.00225 -0.00089 -0.00031 -0.00090 -0.00028 0.00110 0.00009 0.00011 -0.00019 -0.13193 0.00835 -0.02172 0.00067 0.00126 0.00120 0.00005 443.78023 -1.53897 0.74187 -0.17772 1.02498 -1.19533 9.59373 0.24059 0.12069 1.20806 -0.08485 -0.60635 2.40483 0.67591 0.14783 0.73247 0.17816 0.28958 0.20811 -0.27971 0.38204 0.01641 0.41027 0.09387 0.26477 0.24838 1.22635 -12.79467 5.08670 0.83871 -0.90834 -0.63483 2.62403 -0.67742 -0.22497 -0.41307 -31.14113 -20.30383 -15.90928 6.73086 7.98760 0.86319 -2.15250 1.27329 1.26491 -0.50243 -0.69899 -0.50808 -0.62085 0.61815 0.20317 0.25379 -0.42728 -74.15785 4.69100 -12.20712 1.48669 2.80542 2.68492 0.10685 158.35182 -0.54914 0.26472 -0.06342 0.36574 -0.42652 3.42328 0.08585 0.04307 0.43107 -0.03028 -0.21636 0.85810 0.24118 0.05275 0.26136 0.06357 0.10333 0.07426 -0.09981 0.13632 0.00585 0.14640 0.03349 0.09448 0.08863 0.43759 -4.56546 1.81506 0.29927 -0.32412 -0.22652 0.93632 -0.24172 -0.08028 -0.14739 -11.11193 -7.24491 -5.67683 2.40174 2.85017 0.30801 -0.76806 0.45434 0.45135 -0.17928 -0.24942 -0.18130 -0.22153 0.22057 0.07250 0.09056 -0.15246 -26.46137 1.67386 -4.35580 0.53049 1.00104 0.95805 0.03813 148.02915 -0.51334 0.24746 -0.05928 0.34190 -0.39872 3.20012 0.08025 0.04026 0.40297 -0.02830 -0.20226 0.80217 0.22546 0.04931 0.24433 0.05943 0.09659 0.06942 -0.09330 0.12744 0.00547 0.13685 0.03131 0.08832 0.08285 0.40907 -4.26784 1.69674 0.27976 -0.30299 -0.21176 0.87528 -0.22596 -0.07504 -0.13778 -10.38756 -6.77263 -5.30676 2.24517 2.66438 0.28793 -0.71800 0.42472 0.42193 -0.16759 -0.23316 -0.16948 -0.20709 0.20619 0.06777 0.08465 -0.14252 -24.73640 1.56475 -4.07186 0.49591 0.93579 0.89559 0.03564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.409272 0.020124 0.003159 0.002388 -0.003546 -0.007833 0.002909 0.003976 -0.002132 -0.010406 0.019080 0.010477 0.056965 -0.000839 0.005052 -0.004049 0.006310 -0.009369 0.000553 0.001843 0.003271 0.000703 0.003040 -0.000019 -0.000223 -0.012865 0.006699 0.118323 -0.009255 -0.001921 -0.003158 -0.004295 0.005533 0.001509 0.002416 0.006448 -0.115113 -0.008927 -0.042911 0.003917 -0.015051 0.020201 0.004337 -0.002325 0.000911 0.002080 -0.000913 0.004488 0.004928 0.000577 0.000425 0.002843 0.001416 0.010877 0.040518 0.006870 0.000747 -0.001964 -0.000488 0.000342 -3.053327 -0.001100 -0.001448 0.004525 0.005586 0.023500 0.046562 -0.001365 0.004582 0.020905 -0.015929 -0.001001 -0.013719 -0.006967 -0.002483 0.003453 0.003385 0.017249 0.001569 -0.000750 -0.001611 -0.000124 -0.001563 -0.004648 -0.001231 -0.013772 -0.005691 -0.118842 -0.008991 -0.002471 -0.002785 -0.004013 -0.000050 0.002220 -0.000499 -0.002734 -0.217285 0.003177 0.051806 0.008109 0.014699 0.002615 -0.007041 0.005715 0.008289 -0.005525 -0.000431 -0.006480 -0.002212 0.004877 -0.001136 -0.001760 -0.000979 -0.234314 0.021307 -0.012563 0.002786 0.002996 0.001641 0.001279 2.644056 -0.019024 -0.001711 -0.006912 -0.002040 -0.015667 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S2A=2.015297 RMSD=6.381e-11 Dipole=-0.9850135,1.9282943,-1.0924737 Quadrupole=-1.2603581,11.4071032,-10.146745,-1.7050414,3.4549698,5.5788388 PG=C01 [X(C27H25Co1F3N2O2)] 0 1.5364069543 -0.3319435499 -0.317719534 0 -1.0116849081 1.1404683187 -0.3416196991 0 -1.9402626891 2.1697924028 -0.1981725134 0 -1.486488324 3.4869330698 -0.2018022654 0 -0.1282239541 3.7388831535 -0.3576767967 0 0.7344715338 2.6550947791 -0.4887986906 0 0.2992755905 1.3963903204 -0.4715056215 0 -3.0038282188 1.9621232974 -0.0880956938 0 0.2661448404 4.7552989092 -0.3781063196 0 1.8085720191 2.7997807767 -0.6190706916 0 -1.3827156972 -0.2995639403 -0.3959358373 0 -2.7016774421 -0.7375430585 -0.3280178955 0 -0.3670889251 -1.1746909082 -0.5510875805 0 -2.965138669 -2.1005958707 -0.4347353953 0 -3.5198483895 -0.0297030527 -0.1984983659 0 -0.6280000922 -2.4763579091 -0.672271341 0 -1.9184916835 -2.9914060972 -0.6206160633 0 0.2254799555 -3.1365145574 -0.8223299446 0 -2.0809570333 -4.0638144264 -0.7234085736 0 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4.0728092918 -1.9894231317 2.90570693 0 5.1765106579 -1.5184806997 0.8133213064 0 5.1232721328 -1.388068464 3.5962700972 0 3.2167302948 -2.3848442805 3.4574990795 0 6.2317186274 -0.9250727909 1.5038637403 0 5.1921638146 -1.5551351231 -0.2782788721 0 6.2060175386 -0.8529629423 2.8970587154 0 5.0901921111 -1.3276965364 4.6867155734 0 7.0761750035 -0.5092215946 0.9493109273 0 7.0272188661 -0.3760136287 3.4372755487 0 2.5342234245 -2.0760589383 -0.4888173602 0 2.6690422975 -2.3912521072 -1.7701801314 0 3.4203349863 -3.5804501939 -2.2970048559 0 3.878482791 -4.164267417 -1.4866932891 0 2.7431850738 -4.237530431 -2.8659603536 0 4.2102146425 -3.2527487694 -2.9913387291 0 -2.1967517747 4.3081226977 -0.0898813359 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read nosymm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.22950959999963 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chk=3_T_opt1.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_T_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 60 60 60 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0859528161 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.1789054 0.0780047 0.0658312 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= 1597 1585 1585 1585 1597 MxSgAt= 60 MxSgA2= 60. 1 open 1 1 1 -2984.74109236979 -2984.77047163003 -0.029379260240 -2984.76714233474 0.003329295297 -2984.77338136219 -0.006239027456 -2984.77353839512 -0.000157032930 -2984.77360605848 -0.000067663360 -2984.77368603904 -0.000079980559 -2984.77377269769 -0.000086658644 -2984.77384997656 -0.000077278874 -2984.77386745947 -0.000017482909 -2984.77376257056 0.000104888908 -2984.77375011744 0.000012453118 -2984.77344240383 0.000307713611 -2984.77362405805 -0.000181654219 -2984.77343477503 0.000189283021 -2984.77357372324 -0.000138948206 -2984.77360738708 -0.000033663843 -2984.77369200368 -0.000084616603 -2984.77371750313 -0.000025499452 -2984.77383127405 -0.000113770917 -2984.77380320892 0.000028065136 -2984.77388920987 -0.000086000959 -2984.77391626343 -0.000027053556 -2984.77395857626 -0.000042312827 -2984.77394113987 0.000017436384 -2984.77397965937 -0.000038519496 -2984.77396632280 0.000013336564 -2984.77395776135 0.000008561457 -2984.77404487448 -0.000087113136 -2984.77405472409 -0.000009849608 -2984.77398001957 0.000074704522 -2984.77399208253 -0.000012062964 -2984.77399208 33 2.4666 2.974850417654e+03 -1.606809458743e+04 5.579461656154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7521525949 LenY= 7518705229 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.4666 -2984.77378699330 -2984.77608674581 -2984.77627776080 -2984.77664798905 -2984.77683242431 -2984.77689580477 -2984.77698218826 -2984.77699206080 -2984.77699206206 -0.002299752512 -0.000191014996 -0.000370228245 -0.000184435262 -0.000063380458 -0.000086383486 -0.000009872540 -0.000000001268 -2984.77699206 2.4441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Co C C C C C N H H H C C N C H C C H H C F F F C H C C O C H H H C H H H O H C H H C C C C C H C H C H H H C C C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 1 0.14504 -0.00191 0.00100 -0.00008 0.00159 -0.00071 0.05380 0.00010 0.00010 0.00041 -0.00112 -0.00085 0.00990 0.00063 0.00000 0.00165 0.00085 0.00019 0.00010 -0.00027 0.00013 0.00002 0.00013 0.00010 -0.00016 -0.00012 0.00031 0.03301 0.00699 0.00025 -0.00029 -0.00021 0.00351 -0.00023 -0.00019 -0.00016 0.08920 -0.00873 -0.01942 0.00244 0.00318 -0.00097 -0.00459 0.00255 0.00271 -0.00081 -0.00026 -0.00066 -0.00019 0.00079 0.00009 0.00011 -0.00017 -0.11702 0.00146 -0.02306 0.00069 0.00125 0.00112 0.00002 76.72005 -1.07122 0.56100 -0.04559 0.89202 -0.39841 8.69150 0.23291 0.22444 0.91753 -0.63230 -0.47728 1.59993 0.35248 0.01110 0.92662 0.47788 0.43194 0.21280 -0.15304 0.27760 0.03935 0.27332 0.05482 -0.34646 -0.06671 0.17160 -10.00488 3.92802 0.55690 -0.64959 -0.46686 1.97433 -0.51109 -0.42718 -0.34890 -27.03776 -19.50623 -10.91396 5.45914 7.09805 -0.54264 -2.58200 1.43326 1.52488 -0.45458 -0.57739 -0.37091 -0.42184 0.44160 0.21084 0.25445 -0.38960 -65.77579 0.82335 -12.95934 1.54990 2.78619 2.49985 0.03804 27.37562 -0.38224 0.20018 -0.01627 0.31830 -0.14216 3.10134 0.08311 0.08009 0.32740 -0.22562 -0.17031 0.57089 0.12577 0.00396 0.33064 0.17052 0.15413 0.07593 -0.05461 0.09906 0.01404 0.09753 0.01956 -0.12362 -0.02380 0.06123 -3.56999 1.40162 0.19872 -0.23179 -0.16659 0.70449 -0.18237 -0.15243 -0.12450 -9.64774 -6.96031 -3.89437 1.94796 2.53276 -0.19363 -0.92132 0.51142 0.54412 -0.16221 -0.20603 -0.13235 -0.15052 0.15757 0.07523 0.09079 -0.13902 -23.47044 0.29379 -4.62421 0.55304 0.99418 0.89201 0.01357 25.59105 -0.35732 0.18713 -0.01521 0.29755 -0.13289 2.89917 0.07769 0.07486 0.30606 -0.21091 -0.15920 0.53368 0.11757 0.00370 0.30909 0.15940 0.14408 0.07098 -0.05105 0.09260 0.01313 0.09117 0.01829 -0.11557 -0.02225 0.05724 -3.33727 1.31025 0.18576 -0.21668 -0.15573 0.65857 -0.17048 -0.14249 -0.11638 -9.01883 -6.50658 -3.64051 1.82097 2.36765 -0.18101 -0.86126 0.47808 0.50865 -0.15163 -0.19260 -0.12372 -0.14071 0.14730 0.07033 0.08488 -0.12996 -21.94044 0.27464 -4.32277 0.51699 0.92937 0.83386 0.01269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.819420 0.020245 0.003238 0.001757 -0.003415 -0.009400 0.003514 0.003969 -0.002127 -0.010463 0.021456 0.009074 0.049627 0.001034 0.005113 -0.002826 0.005414 -0.009228 0.000427 0.001865 0.003028 0.000821 0.002739 -0.001144 -0.000269 -0.011877 0.003383 0.126781 -0.007968 -0.001972 -0.003252 -0.003987 0.004085 0.001729 0.002495 0.006333 -0.083844 -0.008256 -0.044581 0.002474 -0.015443 0.022825 0.004571 -0.003161 0.000222 0.002127 -0.000971 0.004773 0.005134 0.000483 0.000388 0.002922 0.001401 0.019225 0.041689 0.007878 0.000732 -0.002232 -0.000342 0.000354 -2.085429 -0.002087 -0.001382 0.003782 0.005841 0.024112 0.050363 -0.001371 0.004596 0.021330 -0.014843 -0.001931 -0.010293 -0.004827 -0.002548 0.004882 0.002565 0.017198 0.001713 -0.000719 -0.001468 -0.000129 -0.001350 0.001960 -0.000974 -0.011565 -0.001300 -0.094841 -0.007537 -0.002486 -0.002823 -0.004146 0.000638 0.001968 -0.000395 -0.002701 -0.192043 0.003187 0.053574 0.008056 0.015215 0.002227 -0.008281 0.006577 0.009751 -0.005890 -0.000487 -0.006823 -0.002372 0.005539 -0.001208 -0.001839 -0.000907 -0.256010 0.024827 -0.015411 0.002870 0.003090 0.001186 0.001324 1.266009 -0.018159 -0.001856 -0.005539 -0.002426 -0.014711 -0.053877 -0.002598 -0.002468 -0.010867 -0.006614 -0.007143 -0.039334 0.003794 -0.002566 -0.002056 -0.007979 -0.007970 -0.002140 -0.001146 -0.001560 -0.000692 -0.001389 -0.000817 0.001243 0.023442 -0.002083 -0.031939 0.015504 0.004458 0.006075 0.008133 -0.004723 -0.003697 -0.002100 -0.003632 0.275887 0.005069 -0.008992 -0.010530 0.000229 -0.025052 0.003710 -0.003416 -0.009973 0.003763 0.001457 0.002050 -0.002762 -0.006022 0.000820 -0.001084 -0.000494 0.236785 -0.066516 0.007534 -0.003601 -0.000858 -0.000843 -0.001678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.213319 -0.014771 -0.006942 -0.004475 -0.005315 -0.006150 -0.092195 -0.002920 -0.001537 0.003150 0.002796 0.001687 0.046650 0.003309 0.000065 0.017448 0.006317 0.008215 0.003299 0.001455 0.000633 0.001311 0.001032 0.002882 0.004002 0.016594 0.027921 0.048196 -0.000136 0.000862 -0.000844 0.000279 0.007732 0.005671 0.003631 0.003838 -0.030414 -0.008172 0.120724 0.010176 -0.005771 -0.065657 -0.002632 -0.011559 -0.010494 0.002464 -0.002874 0.002678 -0.007115 -0.008567 -0.000473 -0.000619 -0.000153 0.231414 0.043753 0.026099 -0.000115 -0.003039 -0.003886 -0.002276 0.905352 -0.004144 0.000267 -0.000359 0.000359 -0.000229 -0.002858 -0.000352 0.000014 -0.000105 -0.000111 -0.000042 0.003061 0.001305 -0.000184 0.002041 0.000397 -0.000327 0.000071 -0.000066 0.000429 0.000041 -0.000912 0.008720 0.005304 0.009337 0.006185 -0.022753 -0.001667 0.001818 -0.001677 0.000446 -0.000098 -0.000275 0.001697 -0.000521 -0.083252 -0.010925 0.156582 -0.002240 -0.005460 -0.068809 0.002808 0.007682 0.002465 0.002387 0.001283 0.002134 0.000019 0.002680 0.001634 0.001233 0.001947 0.055183 0.005068 0.014394 -0.000055 -0.001997 0.000911 -0.000147 -0.730025 -0.000860 -0.000094 0.000610 0.000165 -0.000945 0.002958 0.000156 -0.000104 -0.003016 0.002321 0.000550 0.003881 -0.001650 0.000023 0.004244 0.001329 0.004289 0.000399 -0.000018 0.000125 0.000021 -0.000201 0.005224 0.004750 0.022624 0.013423 -0.059466 0.005373 0.002354 0.003834 -0.001266 -0.000253 -0.000389 0.001045 -0.000158 -0.016476 0.024025 -0.112413 0.005577 -0.011838 0.076360 -0.005681 -0.009796 -0.003163 -0.000909 -0.005939 0.000112 -0.000251 -0.001002 -0.000924 0.000040 0.000093 -0.085609 -0.005410 -0.021896 0.002279 0.000598 0.003242 0.000181 -0.3647 0.8986 0.244 0.6678 0.435 -0.604 0.6489 0.0574 0.7587 -2.776 0.7909 1.9852 -350.555 99.869 250.686 -125.087 35.636 89.451 -116.933 33.313 83.62 1 Co 59 0.1775 0.2028 0.963 0.4088 0.8749 -0.2596 0.8952 -0.4398 -0.0724 -0.0191 -0.0087 0.0278 -2.564 -1.172 3.736 -0.915 -0.418 1.333 -0.855 -0.391 1.246 2 C 13 0.5851 0.8108 -0.0176 -0.0115 0.03 0.9995 0.8109 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-10.1364 -3345.2180 -2637.0418 -1477.7355 135.9274 -568.9767 10.6661 GINC-NODO02 AIMARA 2025-11-26T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 HF=-2984.7769921 S2=2.44406 S2-1=0. 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