Gaussian 16 GINC-C0264 OSASU81 Checkingoptimization ES64L-G16RevC.02 19-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 320.1729999999999 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5987,-.7466,-.8455;-2.3229,-1.1406,-.7334;-2.1647,-1.3616,.6132;-3.3474,-1.0928,1.254;-1.2229,-1.7026,1.021;-4.2576,-.6992,.3148;-3.6047,-1.1562,2.3009;-4.0583,-.4824,-1.7883;-1.2731,.3199,-1.4205;-.8104,1.1725,-1.5607;-.8862,1.8812,-.3413;-.099,3.159,-.4547;-1.9224,2.1562,-.1103;-.536,1.269,.5005;1.3831,3.0448,-.1371;-.164,3.5408,-1.4729;-.4794,3.9196,.2234;2.0494,4.3026,-.5829;2.0083,1.8863,-.8399;1.5835,2.8916,1.3342;1.9484,4.388,-1.6609;3.0987,4.2557,-.3063;1.5697,5.1446,-.0921;3.0739,1.9026,-.628;1.8323,1.9834,-1.9071;1.5704,.9659,-.4646;1.0637,2.0021,1.676;1.1964,3.7765,1.8307;2.6484,2.787,1.5256;-1.0129,-2.139,-1.6212;-.1623,-2.5964,-1.8045;.8554,-1.7024,-1.3951;2.0019,-2.4867,-.7974;.4702,-1.0029,-.6437;1.1919,-1.0942,-2.2452;3.068,-1.6139,-.3062;2.3812,-3.2213,-1.5258;1.6163,-3.0569,.0519;3.9273,-2.3359,.6335;3.8376,-1.0346,-1.3975;5.0004,-1.4847,1.2593;3.2824,-2.7382,1.4189;4.4194,-3.1952,.1507;4.4264,-1.791,-1.9378;3.1776,-.5509,-2.1138;4.524,-.2768,-1.0231;4.4057,-.3486,1.8777;5.532,-2.0968,1.9956;5.7401,-1.1709,.5147;5.1062,.149,2.3128;2.0119,-.7117,1.0362;1.4587,-.4949,1.819;2.1253,-.2374,2.4673;-5.5912,-.3274,.5331;-5.7013,-.4482,1.7016;-5.9706,-.0689,-.554; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/Gau-1781963.inp" -scrdir="/tmp/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 -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 /apps/gaussian/g16c02/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 1 1 1 2 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 54 54 2 6 8 3 9 30 4 5 6 7 54 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 55 56 1.34 1.3352 1.0816 1.3737 1.9254 1.8711 1.3717 1.0814 1.3658 1.0799 1.4015 0.9802 1.4124 1.5051 1.0967 1.0982 1.52 1.0894 1.0877 1.4915 1.4923 1.4928 1.0861 1.0862 1.0863 1.0865 1.086 1.0861 1.0855 1.086 1.0869 0.983 1.4152 1.5122 1.0965 1.0981 1.4629 1.1018 1.0932 1.4638 1.4556 1.9317 1.5059 1.0929 1.1016 1.1003 1.0876 1.0888 1.4237 1.0952 1.0955 0.9632 0.9827 0.965 1.1799 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56 114.0562 123.3145 122.628 103.8227 105.4395 141.6081 114.1431 107.3799 81.5883 109.0923 121.3756 129.5298 108.0543 130.2963 121.649 104.9745 127.9008 127.1247 106.7194 109.4422 110.9989 111.4015 107.29 111.3608 106.2408 115.4997 109.6808 111.3304 106.2442 105.2656 108.4679 108.0474 111.6165 110.152 109.0747 108.7342 109.16 108.7524 108.6063 108.7462 110.2398 110.2672 110.182 107.9002 108.9935 109.0447 110.4383 109.9199 110.4869 109.2798 108.609 108.3574 110.6747 109.564 110.3093 160.4808 105.9256 109.3834 110.4033 110.2658 109.0465 111.1565 106.5491 112.0744 110.2145 108.0699 111.6443 107.9037 106.6936 110.4305 111.778 96.5194 111.5467 96.0408 128.6246 113.9685 107.2486 111.4451 109.2621 107.74 106.9437 112.18 110.4839 110.6399 107.8847 108.0508 107.429 109.5077 108.0196 111.1334 110.9038 110.41 106.8182 107.7411 164.6503 101.8383 102.4609 102.7444 154.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A100 A101 2 2 9 9 10 10 32 32 -1 -2 187.4722 estimate D2E/DX2|estimate D2E/DX2 192.6499 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 6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36 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 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 10 10 10 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52 3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 11 11 11 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53 0.0564 -120.271 143.7482 179.6516 59.3242 -36.6566 -0.1051 179.855 -179.7035 0.2566 0.0166 179.5136 114.267 -66.2361 -157.3195 22.1775 80.6331 -30.1417 -137.0932 -173.9733 -31.0215 81.744 -0.08 179.6913 -179.5232 0.2481 0.109 -179.8516 -179.6861 0.3533 179.8754 -0.1859 -0.1729 179.7659 175.5887 -66.1761 52.0007 -86.4332 33.5501 153.6054 153.0441 -86.9726 33.0827 37.1787 157.1621 -82.7826 167.774 47.8515 -73.5798 45.9297 -73.9928 164.5759 -69.0017 171.0758 49.6445 -63.3735 176.6405 56.7279 58.1356 -61.8504 178.237 177.0809 57.0949 -62.8177 176.0789 56.1274 -64.5629 56.7631 -63.1884 176.1213 -61.9165 178.132 57.4417 59.2281 -61.5995 178.5589 177.4526 56.625 -63.2166 -63.6556 175.5168 55.6752 -44.4121 143.8627 23.8648 -93.6061 -177.8051 57.2023 -59.0374 -56.9784 178.029 61.7893 60.1973 -64.7954 178.965 161.4779 -73.7121 62.5263 -74.3222 50.4878 -173.2739 42.6121 167.4221 -56.3396 -176.1814 -55.1135 61.6181 58.8768 179.9447 -63.3237 -76.9015 44.1664 160.898 -67.7887 52.6306 171.4718 56.3982 176.8175 -64.3413 173.8051 -65.7755 53.0656 62.6805 -48.7516 -172.6187 54.8652 175.7489 -67.383 -65.0752 55.8084 172.6765 179.0809 -60.0355 56.8326 176.7206 57.6024 -60.5998 93.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1056 A 936 A 1480 1056 2361.3264748411 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 45 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00212 0.00252 0.00338 0.00464 0.00479 0.00504 0.00557 0.00609 0.00664 0.00701 0.00773 0.00919 0.01023 0.01121 0.01270 0.01438 0.01553 0.01694 0.01735 0.02114 0.02203 0.02300 0.02346 0.02531 0.02827 0.03487 0.03785 0.03894 0.03944 0.04078 0.04201 0.04346 0.04514 0.04585 0.04862 0.05010 0.05194 0.05208 0.05293 0.05299 0.05463 0.05561 0.05787 0.05865 0.05969 0.05989 0.06023 0.06039 0.06069 0.06122 0.06177 0.06203 0.06270 0.06393 0.06633 0.06702 0.08478 0.08715 0.08924 0.09322 0.11047 0.11338 0.11370 0.11625 0.12472 0.12939 0.12999 0.13757 0.13920 0.14518 0.15074 0.15318 0.15588 0.15672 0.15745 0.15813 0.15931 0.15980 0.16001 0.16003 0.16006 0.16009 0.16031 0.16055 0.16104 0.16132 0.16186 0.16402 0.16537 0.17240 0.17403 0.17961 0.18595 0.18709 0.19432 0.21375 0.22170 0.23878 0.24463 0.24620 0.25096 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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 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 2.49085 2.55338 2.03667 2.60746 3.78544 3.66132 2.57006 2.03992 2.59595 2.03258 2.81716 1.84192 2.67284 2.84363 2.07165 2.07497 2.87173 2.05859 2.05526 2.81881 2.81991 2.82102 2.05231 2.05252 2.05288 2.05318 2.05230 2.05320 2.05165 2.05227 2.05393 1.84619 2.67704 2.85713 2.07233 2.07443 2.76344 2.08200 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-0.00001 0.00000 -0.00000 -0.00000 -0.00009 0.00002 -0.00000 0.00007 0.00038 -0.00002 0.00006 0.00036 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00021 -0.00023 -0.00024 -0.00026 -0.00016 -0.00008 -0.00013 -0.00019 0.00018 0.00017 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 0.00003 0.00005 0.00006 0.00001 0.00002 -0.00004 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 -0.00038 -0.00039 -0.00039 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00000 0.00000 0.00006 0.00001 0.00001 0.00006 0.00000 0.00000 0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00013 0.00014 0.00012 0.00012 0.00013 0.00011 0.00003 0.00004 0.00002 -0.00019 -0.00018 -0.00012 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00008 0.00027 2.49085 2.55340 2.03667 2.60745 3.78552 3.66108 2.57006 2.03992 2.59595 2.03258 2.81717 1.84192 2.67285 2.84363 2.07165 2.07497 2.87173 2.05859 2.05526 2.81881 2.81992 2.82102 2.05231 2.05252 2.05288 2.05318 2.05230 2.05320 2.05166 2.05227 2.05393 1.84620 2.67704 2.85712 2.07232 2.07442 2.76344 2.08200 2.06571 2.76638 2.75085 3.65394 2.84567 2.06534 2.08160 2.07918 2.05523 2.05749 2.69004 2.06956 2.07015 1.82011 1.85689 1.82337 2.33308 2.33448 1.95131 2.20301 2.12883 1.83659 1.81930 2.48722 2.01310 1.85691 1.39067 1.91910 2.11788 2.24617 1.85060 2.31513 2.11744 1.86718 2.20406 2.21193 1.86626 1.90594 1.93683 1.94425 1.87290 1.94563 1.85686 2.01655 1.91319 1.94273 1.85485 1.83780 1.89281 1.88494 1.94933 1.92242 1.90380 1.89808 1.90448 1.89819 1.89539 1.89769 1.92408 1.92471 1.92315 1.88275 1.90265 1.90427 1.92679 1.91732 1.92925 1.90684 1.89568 1.89090 1.93251 1.91259 1.92468 2.73999 1.85470 1.90321 1.92926 1.92412 1.90396 1.94239 1.86074 1.95614 1.92275 1.88591 1.94934 1.88349 1.86220 1.92708 1.95094 1.68432 1.94681 1.67537 2.24612 1.98825 1.87181 1.94514 1.90682 1.88128 1.86672 1.95781 1.92849 1.93078 1.88301 1.88596 1.87498 1.91025 1.88547 1.93982 1.93598 1.92731 1.86439 1.88050 2.87275 1.77929 1.99013 1.98880 2.30425 3.28855 3.43432 0.00198 -2.12358 2.56169 3.13448 1.00892 -0.58900 -0.00222 3.13247 -3.13516 -0.00048 -0.00099 3.13238 1.99334 -1.15648 -2.78641 0.34696 1.38864 -0.56266 -2.40424 -3.03587 -0.47996 1.50227 -0.00031 3.13580 -3.13291 0.00321 0.00147 -3.13317 -3.13540 0.01314 -3.13182 0.00760 0.00153 3.14095 3.07159 -1.15048 0.91500 -1.51253 0.58193 2.67595 2.66989 -1.51884 0.57518 0.64325 2.73770 -1.45146 2.92088 0.82752 -1.29172 0.79486 -1.29851 2.86544 -1.21121 2.97861 0.85938 -1.10730 3.08172 0.98897 1.01450 -1.07966 3.11077 3.08985 0.99569 -1.09707 3.06675 0.97413 -1.13426 0.98451 -1.10811 3.06668 -1.08684 3.10372 0.99532 1.04108 -1.06861 3.12376 3.10359 0.99390 -1.09691 -1.10467 3.06883 0.97801 -0.84677 2.55206 0.45906 -1.59377 -3.09734 1.00388 -1.02431 -0.98878 3.11244 1.08425 1.05951 -1.12245 3.13254 2.82014 -1.28494 1.09419 -1.29583 0.88228 -3.02178 0.74569 2.92380 -0.98026 -3.07162 -0.95937 1.07824 1.03111 -3.13983 -1.10222 -1.33952 0.77273 2.81033 -1.18181 0.92006 2.99417 0.98528 3.08714 -1.12193 3.03408 -1.14724 0.92687 1.02950 -0.91487 -3.07660 0.95711 3.06685 -1.17632 -1.13551 0.97423 3.01424 3.12520 -1.04825 0.99177 3.08489 1.00610 -1.05740 1.69366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001287 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.530174e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 54 54 2 6 8 3 9 30 4 5 6 7 54 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 55 56 1.3181 1.3512 1.0778 1.3798 2.0032 1.9375 1.36 1.0795 1.3737 1.0756 1.4908 0.9747 1.4144 1.5048 1.0963 1.098 1.5197 1.0894 1.0876 1.4917 1.4922 1.4928 1.086 1.0861 1.0863 1.0865 1.086 1.0865 1.0857 1.086 1.0869 0.977 1.4166 1.5119 1.0966 1.0977 1.4623 1.1017 1.0931 1.4639 1.4557 1.9336 1.5059 1.0929 1.1015 1.1003 1.0876 1.0888 1.4235 1.0952 1.0955 0.9632 0.9826 0.9649 1.2346 1.2354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56 111.802 126.2232 121.9728 105.2287 104.2487 142.5032 115.3418 106.3891 79.6826 109.956 121.3449 128.6971 106.0316 132.6471 121.3205 106.9815 126.2836 126.7336 106.9286 109.2018 110.9715 111.3976 107.3105 111.4757 106.39 115.539 109.6177 111.3106 106.2758 105.2981 108.4497 107.9992 111.6888 110.1466 109.0794 108.7517 109.1185 108.7583 108.5982 108.7298 110.2414 110.2775 110.1882 107.8734 109.0136 109.1072 110.3972 109.8551 110.5373 109.2541 108.6142 108.3402 110.7246 109.5839 110.2758 156.988 106.2658 109.0456 110.5386 110.2447 109.0886 111.2906 106.6121 112.0794 110.1647 108.0541 111.6892 107.9162 106.6963 110.4139 111.7808 96.5015 111.544 95.9956 128.6928 113.9184 107.2473 111.4485 109.2525 107.7886 106.9553 112.1741 110.4941 110.6264 107.8882 108.0572 107.4289 109.4498 108.0297 111.1431 110.9232 110.4266 106.8224 107.7443 164.5996 101.9462 114.026 113.9498 132.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 2 9 10 32 -1 188.425 -DE/DX|=|0.0 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 6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 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 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 10 10 10 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 11 11 11 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 0.1133 -121.6765 146.7522 179.5932 57.8034 -33.7679 -0.1268 179.4792 -179.6322 -0.0262 -0.0572 179.4729 114.2216 -66.2483 -159.6359 19.8941 79.5726 -32.2335 -137.7454 -173.9316 -27.51 86.0643 -0.0173 179.6684 -179.5031 0.1826 0.0839 -179.5198 -179.6455 0.7508 -179.4426 0.432 0.0872 179.9618 175.9915 -65.9144 52.4292 -86.6609 33.3429 153.3215 152.9736 -87.0226 32.956 36.8552 156.859 -83.1624 167.3532 47.4124 -74.0112 45.541 -74.3998 164.1766 -69.3982 170.6609 49.2373 -63.4423 176.571 56.6652 58.1281 -61.8585 178.2357 177.0363 57.0497 -62.8561 175.7149 55.8169 -64.9849 56.4112 -63.4868 175.7113 -62.2681 177.8339 57.0321 59.6508 -61.2251 178.9806 177.8241 56.9482 -62.8461 -63.2923 175.8319 56.0376 -48.5175 146.2442 26.3242 -91.2939 -177.4662 57.5165 -58.6902 -56.6545 178.3282 62.1215 60.703 -64.3142 179.479 161.5822 -73.6216 62.6894 -74.2458 50.5505 -173.1385 42.7249 167.5211 -56.1679 -175.9879 -54.9646 61.782 59.0809 -179.8958 -63.1492 -76.748 44.2753 161.0219 -67.7196 52.7072 171.5461 56.4456 176.8725 -64.2886 173.8385 -65.7347 53.1042 58.9969 -52.408 -176.2697 54.844 175.7231 -67.3922 -65.055 55.8242 172.7089 179.0662 -60.0547 56.83 176.7562 57.6503 -60.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 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0.2806699 0.1169006 0.0985002 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= 1033 1032 1032 1033 1033 MxSgAt= 56 MxSgA2= 56. 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. One-electron integral symmetry used in STVInt 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= 1027 1017 1018 1024 1027 MxSgAt= 56 MxSgA2= 56. 1 1.25000515e+01 6.08778095e+00 2.85870534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 1 8 1 6 8 8 0.020216453 -0.002899029 -0.024923134 -0.018142929 0.005137944 0.000474271 -0.009906848 0.002146604 0.005385361 0.019507951 -0.007584774 0.013494657 -0.001210330 0.000242035 0.000827343 0.126060765 -0.035874309 -0.016058784 0.000725037 0.000330416 -0.004003408 0.000830822 -0.000700366 0.003566592 0.001160720 0.001942362 -0.001047129 -0.000657814 -0.001463171 0.000203451 0.000055960 0.000271839 0.000477602 0.000110977 0.000004777 -0.000002012 -0.000016107 0.000024506 -0.000041485 0.000011950 0.000075274 -0.000044939 -0.000078630 -0.000082393 -0.000058341 -0.000000512 0.000008468 0.000010167 -0.000066372 0.000011575 -0.000014026 0.000027539 0.000069419 -0.000011234 0.000018943 -0.000091502 -0.000190833 -0.000009793 -0.000029554 0.000136336 -0.000010683 0.000001147 0.000008796 -0.000016440 -0.000008028 0.000007390 0.000017544 0.000007967 -0.000024504 -0.000007202 0.000023721 0.000066220 -0.000014217 0.000012540 -0.000013612 -0.000005109 -0.000018580 -0.000025671 0.000009366 0.000003048 0.000003463 -0.000030584 0.000008534 -0.000016652 -0.000001674 0.000010215 0.000036584 0.001933608 -0.001416046 -0.001387943 -0.001843387 0.000651310 0.000562571 0.000428780 0.000357187 0.000051509 0.000058795 -0.000101342 0.000065481 0.000179545 0.000032288 0.000062425 -0.000078467 -0.000045654 0.000055163 -0.000123105 0.000042952 -0.000018894 -0.000064243 0.000028003 -0.000010168 0.000027471 -0.000004042 -0.000010338 0.000016679 -0.000064193 0.000011795 0.000054235 -0.000001806 -0.000059368 -0.000006966 0.000041395 -0.000006265 -0.000011936 -0.000010315 0.000007562 -0.000016008 0.000012468 0.000000393 -0.000016747 0.000006437 0.000014914 -0.000006773 0.000017024 -0.000007944 -0.000043497 0.000010656 -0.000010448 -0.000021460 -0.000003360 0.000014027 -0.000010777 -0.000011958 -0.000010390 0.000002589 -0.000010681 0.000004542 -0.000000187 -0.000037346 0.000009538 0.000062000 0.000036540 -0.000021803 -0.000041245 -0.000025045 -0.000001446 0.000002540 -0.000020803 0.000003942 0.083038836 -0.023413662 -0.013002649 -0.101504687 0.016685145 0.105829451 -0.120594377 0.045664165 -0.070368127 0.126060765 0.020501238 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.43406339467 -1223.43406374745 -0.000000352781 -1223.43406374712 0.000000000335 -1223.43406374880 -0.000000001683 -1223.43406374914 -0.000000000335 -1223.43406374922 -0.000000000080 -1223.43406375 6 1.218428318706e+03 -7.553173055566e+03 2.764277481328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT245814.100S 2026-05-19T16:47:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O 0.361855 -0.770260 -0.002017 -0.003900 0.136739 -0.425275 0.137634 0.142855 0.369344 -0.618655 0.051307 0.037517 0.073116 0.090138 0.161806 0.103259 0.119495 -0.136893 -0.212867 -0.203167 0.126781 0.122510 0.125442 0.151601 0.143373 0.034117 0.141258 0.128892 0.127481 0.388654 -0.671443 0.141491 0.068824 0.008361 0.062371 -0.296474 0.054309 0.078750 0.010338 -0.203404 0.121652 0.082209 0.059598 0.083586 0.102456 0.100423 -0.621875 0.053241 0.058986 0.370997 0.280797 -0.699933 0.367468 0.937268 -0.724933 -0.727203 -0.00000 -18.96785 -18.96258 -18.95140 -18.94692 -18.91781 -18.91732 -14.30556 -14.21947 -14.17859 -14.16762 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0.12480 0.13063 0.13433 0.13972 0.14054 0.14396 0.14795 0.15117 0.15458 0.15529 0.15659 0.16541 0.16722 0.17238 0.17553 0.18606 0.18658 0.19088 0.19843 0.20155 0.20339 0.20597 0.21214 0.21734 0.22219 0.22548 0.23335 0.23613 0.24140 0.25097 0.25293 0.26018 0.26232 0.26443 0.26970 0.27109 0.27353 0.27825 0.28205 0.28867 0.29851 0.30033 0.30564 0.30600 0.31078 0.31753 0.31986 0.32644 0.32827 0.33343 0.34036 0.34162 0.34450 0.34920 0.35195 0.35496 0.35767 0.36234 0.36390 0.36797 0.37614 0.37818 0.37999 0.38432 0.38752 0.39127 0.39372 0.39742 0.40089 0.40307 0.40531 0.40993 0.41331 0.41547 0.41867 0.42040 0.42133 0.42704 0.43051 0.43286 0.43387 0.43856 0.44074 0.44440 0.44751 0.45051 0.45571 0.45754 0.46146 0.46396 0.46734 0.47028 0.47682 0.47922 0.48303 0.48650 0.48851 0.49360 0.49589 0.49956 0.50219 0.50834 0.51345 0.52023 0.52102 0.53166 0.53265 0.53563 0.53783 0.54101 0.54976 0.55625 0.55986 0.56580 0.56781 0.57124 0.57562 0.58850 0.59220 0.59645 0.60542 0.60665 0.61455 0.61955 0.62429 0.63011 0.63805 0.64354 0.64977 0.65160 0.65981 0.66203 0.66798 0.67408 0.68104 0.68490 0.69091 0.69475 0.70507 0.70842 0.71329 0.71935 0.72951 0.73163 0.74038 0.74676 0.75243 0.76115 0.76320 0.76785 0.77961 0.78460 0.79284 0.80081 0.81288 0.81529 0.82499 0.83270 0.83773 0.84077 0.84326 0.84767 0.85815 0.86098 0.86386 0.86609 0.87082 0.88260 0.88713 0.89134 0.89882 0.89990 0.90916 0.91804 0.92403 0.93195 0.93689 0.94071 0.94988 0.95146 0.96300 0.96566 0.97387 0.98542 0.98675 0.99416 1.00120 1.01458 1.01857 1.02262 1.03617 1.04583 1.05451 1.05587 1.07086 1.07791 1.09119 1.09142 1.09479 1.10559 1.10773 1.12024 1.12905 1.13991 1.14506 1.14955 1.15542 1.16622 1.17201 1.17523 1.18571 1.19000 1.20000 1.21023 1.21171 1.21841 1.22158 1.23407 1.24757 1.25272 1.27173 1.28256 1.28412 1.30245 1.30587 1.31549 1.33971 1.35327 1.36498 1.37473 1.37773 1.38785 1.39053 1.39592 1.39990 1.41003 1.41558 1.42455 1.42711 1.43238 1.44363 1.44564 1.45385 1.46486 1.47132 1.47790 1.48210 1.48903 1.49194 1.50606 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4.17046 4.19693 4.20839 4.21662 4.22850 4.23531 4.23868 4.25352 4.26078 4.29294 4.30112 4.31380 4.32858 4.34191 4.34378 4.35492 4.35990 4.37492 4.38328 4.38558 4.40236 4.41763 4.41822 4.42984 4.43941 4.45722 4.47474 4.49217 4.50281 4.51404 4.53956 4.55774 4.58991 4.61313 4.62584 4.66161 4.67407 4.70013 4.78001 4.78222 4.79939 4.81538 4.84510 4.89685 4.90809 4.91635 4.94403 4.97416 4.97607 4.98340 5.04032 5.08294 5.11385 5.14987 5.17349 5.17510 5.18856 5.25490 5.25779 5.29646 5.31502 5.31645 5.32507 5.33227 5.33704 5.34216 5.36625 5.37537 5.37571 5.38034 5.38560 5.39668 5.40133 5.41095 5.41581 5.42608 5.43024 5.45269 5.45927 5.46902 5.48803 5.49295 5.50066 5.50381 5.51402 5.52609 5.52728 5.53877 5.54571 5.56153 5.56734 5.57269 5.58280 5.59111 5.60287 5.61211 5.62651 5.64075 5.66327 5.66788 5.67351 5.71805 5.77433 5.78238 5.79662 5.80538 5.84065 5.85555 5.86301 5.87423 5.88058 5.89559 5.90575 5.91016 5.92288 5.96129 6.00002 6.01153 6.03962 6.05218 6.06038 6.08344 6.10440 6.14307 6.24067 6.25935 6.29307 6.31176 6.32804 6.39998 6.43586 6.44721 6.46086 6.47959 6.51255 6.55899 6.56726 6.60598 6.60750 6.61530 6.62976 6.65140 6.66110 6.66455 6.87059 6.88018 6.88319 6.89822 6.91730 6.92994 6.93209 7.00515 7.05951 7.12659 7.14531 7.14650 7.19709 7.20978 7.29648 7.32760 7.33258 7.37204 7.37680 7.39123 7.62188 22.51457 22.51935 22.53285 22.55653 22.58427 22.59457 22.61509 22.64068 22.64450 22.67804 22.74444 22.96633 23.07104 23.77716 32.53428 32.72364 32.78789 33.04415 43.97804 44.04566 44.05950 44.06833 44.12658 44.21721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O 0.359977 -0.776482 0.042246 -0.032102 0.139898 -0.312265 0.145648 0.155541 0.364512 -0.610450 0.049115 0.035529 0.076128 0.091263 0.161693 0.104066 0.120316 -0.137364 -0.211081 -0.205003 0.126971 0.122536 0.125737 0.151992 0.144422 0.032766 0.141667 0.129190 0.127638 0.383378 -0.661651 0.141377 0.068895 0.005137 0.064848 -0.296879 0.054706 0.079756 0.012974 -0.206764 0.120878 0.081903 0.059753 0.084048 0.103106 0.101735 -0.621448 0.053055 0.059054 0.370914 0.281358 -0.698099 0.367432 0.842805 -0.756702 -0.759672 -0.00000 1.34399504e+01 5.87240899e+00 5.46630317e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 34.1609 14.9262 0.1389 37.2798 -242.5999 -105.3443 -153.3426 12.3671 23.4979 -3.6115 -75.5043 61.7513 13.7530 12.3671 23.4979 -3.6115 1186.6489 233.3051 19.1636 96.6277 5.8925 -59.6382 96.4900 32.4734 25.6795 -6.4704 -14673.0601 -2907.3195 -1377.1960 77.7306 1052.8975 192.4955 -105.7860 219.5264 -14.9331 -1960.9642 -1968.5321 -820.1541 38.2931 5.3825 33.7984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1223.4340637 4.412E-9 3.262E-6 -56.3013837,46.0007536,10.3006302,8.7094189,17.3355216,-2.5185099 C01[X(C14H32N4O6)] 13.4132359 5.9326075 0.0985557 0.000001889 0.000007715 -0.000002941 -0.000004109 -0.000002820 0.000002762 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0.000005799 0.000000197 0.000003440 -0.000008445 -0.000002521 -0.000009811 0.000005745 0.000014461 0.000002306 -0.000003682 -0.000004699 -0.000005596 -0.000002004 0.000000372 -0.000002040 -0.000002672 -0.000002490 -0.000000661 -0.000003266 0.000006506 -0.000002077 -0.000001755 0.000000349 -0.000001451 -0.000002317 -0.000000177 -0.000001617 0.000002965 -0.000005639 0.000001276 -0.000000602 -0.000003698 -0.000002217 -0.000001863 -0.000004050 -0.000003394 -0.000001986 -0.000002351 -0.000002153 -0.000004405 -0.000001714 -0.000003636 -0.000002947 -0.000001001 -0.000003325 -0.000001385 0.000000826 -0.000000507 -0.000000579 -0.000002414 -0.000000956 -0.000000056 -0.000002463 -0.000003566 -0.000000442 -0.000003678 -0.000002750 0.000000175 -0.000004039 -0.000002333 0.000000610 -0.000005203 0.000000292 -0.000003088 -0.000008547 -0.000006207 0.000001477 0.000003035 0.000002082 0.000000930 -0.000003197 -0.000000411 -0.000007461 0.000005200 0.000000923 0.000000273 0.000003259 0.000007682 0.000000776 0.000005687 -0.000001182 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5676,-.7455,-.8521;-2.3252,-1.1753,-.757;-2.1279,-1.4193,.5866;-3.2602,-1.1296,1.2821;-1.1856,-1.7937,.957;-4.1759,-.6981,.3535;-3.5089,-1.1887,2.3269;-4.0717,-.4499,-1.7577;-1.2283,.3128,-1.5284;-.7749,1.1693,-1.6328;-.8752,1.8423,-.3928;-.1052,3.133,-.4665;-1.9176,2.0967,-.1677;-.5245,1.2117,.4348;1.374,3.0334,-.133;-.1639,3.5367,-1.4766;-.5058,3.8722,.2234;2.0276,4.3073,-.5511;2.0245,1.8948,-.8452;1.5588,2.8595,1.3381;1.9391,4.408,-1.6288;3.0739,4.2711,-.2618;1.5295,5.1346,-.0535;3.0878,1.9271,-.6244;1.8561,2.0026,-1.9127;1.601,.9613,-.4849;1.0529,1.9537,1.6579;1.148,3.7282,1.8442;2.623,2.7735,1.5413;-.9743,-2.1936,-1.7016;-.1175,-2.6433,-1.8358;.8807,-1.7266,-1.4234;2.0323,-2.4928,-.813;.4787,-1.0296,-.6783;1.2132,-1.1185,-2.2747;3.0783,-1.6038,-.3088;2.431,-3.2205,-1.5378;1.6458,-3.0698,.0312;3.9392,-2.314,.6384;3.8499,-1.0096,-1.3908;4.9881,-1.4448,1.2803;3.2924,-2.7309,1.4145;4.4527,-3.1621,.1583;4.4559,-1.7552,-1.9268;3.1898,-.5341,-2.1127;4.5204,-.2423,-1.0072;4.363,-.323,1.8946;5.5222,-2.0491,2.0211;5.7307,-1.114,.546;5.0479,.1873,2.3399;1.9921,-.723,1.0266;1.4137,-.5216,1.795;2.0558,-.2529,2.4633;-5.5731,-.2516,.6197;-5.8946,-.2896,1.8111;-6.1922,.0895,-.3935; Gaussian 16 GINC-C0264 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;32;33;39;40;41;54;2;6;15;36;10;31;47;52;55;56;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;30;34;35;37;38;42;43;44;45;46;48;49;50;51;53/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0H0O0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6388,-.7178,-.8372;-2.3981,-1.153,-.7443;-2.1987,-1.3953,.5993;-3.3279,-1.0993,1.297;-1.2571,-1.7733,.968;-4.2439,-.6654,.3698;-3.5743,-1.1554,2.3425;-4.1438,-.4216,-1.7421;-1.2964,.3287,-1.5211;-.8394,1.183,-1.6283;-.9337,1.8587,-.3893;-.1581,3.1458,-.4673;-1.9743,2.1182,-.1621;-.5838,1.2281,.4386;1.3215,3.0402,-.1372;-.2174,3.548,-1.478;-.5537,3.8881,.2222;1.9798,4.3104,-.5593;1.9651,1.8974,-.8489;1.5091,2.8682,1.3338;1.8891,4.4095,-1.637;3.0266,4.27,-.2724;1.4866,5.1409,-.062;3.0291,1.9253,-.6307;1.7946,2.004,-1.9161;1.5383,.9665,-.4858;.9999,1.9653,1.6565;1.1035,3.7397,1.8392;2.5734,2.7778,1.5345;-1.0542,-2.1791,-1.6903;-.1997,-2.6329,-1.8258;.8036,-1.7199,-1.4175;1.9533,-2.4901,-.8085;.4066,-1.0197,-.6727;1.1367,-1.1149,-2.2708;3.0044,-1.6049,-.3086;2.3469,-3.221,-1.5329;1.5662,-3.0639,.0377;3.8645,-2.3172,.6379;3.776,-1.0162,-1.3935;4.9189,-1.4515,1.2756;3.2178,-2.7298,1.4163;4.373,-3.1685,.1582;4.3774,-1.7655,-1.9296;3.1164,-.5391,-2.1147;4.451,-.2512,-1.013;4.3004,-.3258,1.8893;5.4521,-2.0569,2.0162;5.6612,-1.1255,.5389;4.9886,.1822,2.332;1.9255,-.7168,1.0279;1.35,-.5114,1.7973;1.9949,-.2443,2.4635;-5.6385,-.2122,.6386;-5.9572,-.2464,1.8309;-6.2585,.1299,-.3737; Checking optimization 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 1 16 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 1 1 1 2 2 2 3 3 4 4 6 9 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 31 32 32 32 33 33 33 36 36 36 39 39 39 40 40 40 41 41 41 47 51 52 54 54 2 6 8 3 9 30 4 5 6 7 54 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 51 41 42 43 44 45 46 47 48 49 50 52 53 55 56 1.3181 1.3512 1.0778 1.3798 2.0032 1.9375 1.36 1.0795 1.3737 1.0756 1.4908 0.9747 1.4144 1.5048 1.0963 1.098 1.5197 1.0894 1.0876 1.4917 1.4922 1.4928 1.086 1.0861 1.0863 1.0865 1.086 1.0865 1.0857 1.086 1.0869 0.977 1.4166 1.5119 1.0966 1.0977 1.4623 1.1017 1.0931 1.4639 1.4557 1.9336 1.5059 1.0929 1.1015 1.1003 1.0876 1.0888 1.4235 1.0952 1.0955 0.9632 0.9826 0.9649 1.2346 1.2354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 9 2 2 4 3 3 6 1 1 4 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 2 30 31 31 31 33 33 34 32 32 32 36 36 37 33 33 33 39 39 40 36 36 36 41 41 42 36 36 36 44 44 45 39 39 39 47 47 48 41 36 51 6 6 55 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 47 51 52 54 54 54 6 8 8 3 9 30 9 30 30 4 5 5 6 7 7 4 54 54 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 51 40 51 51 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 52 53 55 56 56 111.802 126.2232 121.9728 105.2287 104.2487 142.5032 115.3418 106.3891 79.6826 109.956 121.3449 128.6971 106.0316 132.6471 121.3205 106.9815 126.2836 126.7336 106.9286 109.2018 110.9715 111.3976 107.3105 111.4757 106.39 115.539 109.6177 111.3106 106.2758 105.2981 108.4497 107.9992 111.6888 110.1466 109.0794 108.7517 109.1185 108.7583 108.5982 108.7298 110.2414 110.2775 110.1882 107.8734 109.0136 109.1072 110.3972 109.8551 110.5373 109.2541 108.6142 108.3402 110.7246 109.5839 110.2758 156.988 106.2658 109.0456 110.5386 110.2447 109.0886 111.2906 106.6121 112.0794 110.1647 108.0541 111.6892 107.9162 106.6963 110.4139 111.7808 96.5015 111.544 95.9956 128.6928 113.9184 107.2473 111.4485 109.2525 107.7886 106.9553 112.1741 110.4941 110.6264 107.8882 108.0572 107.4289 109.4498 108.0297 111.1431 110.9232 110.4266 106.8224 107.7443 164.5996 101.9462 114.026 113.9498 132.024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 2 2 9 9 10 10 32 32 -1 -2 188.425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 196.7709 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 6 6 6 8 8 8 2 2 8 8 1 1 9 9 30 30 1 3 30 1 3 9 2 2 5 5 3 3 7 7 1 1 4 4 9 9 9 10 10 10 13 13 13 14 14 14 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 2 30 30 30 31 31 31 34 34 34 35 35 35 32 32 32 37 37 37 38 38 38 33 33 33 40 40 40 51 51 51 33 33 33 39 39 39 51 51 51 33 39 40 36 36 36 42 42 42 43 43 43 39 48 49 36 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 6 6 6 6 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 41 41 41 51 2 2 2 2 2 2 6 6 6 6 3 3 3 3 3 3 10 10 10 30 30 30 4 4 4 4 6 6 6 6 54 54 54 54 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 31 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 51 51 51 41 41 41 41 41 41 41 41 41 47 47 47 52 3 9 30 3 9 30 4 54 4 54 4 5 4 5 4 5 11 11 11 31 31 31 6 7 6 7 1 54 1 54 55 56 55 56 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 35 36 37 38 36 37 38 36 37 38 39 40 51 39 40 51 39 40 51 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 52 52 52 47 48 49 47 48 49 47 48 49 50 50 50 53 0.1133 -121.6765 146.7522 179.5932 57.8034 -33.7679 -0.1268 179.4792 -179.6322 -0.0262 -0.0572 179.4729 114.2216 -66.2483 -159.6359 19.8941 79.5726 -32.2335 -137.7454 -173.9316 -27.51 86.0643 -0.0173 179.6684 -179.5031 0.1826 0.0839 -179.5198 -179.6455 0.7508 -179.4426 0.432 0.0872 179.9618 175.9915 -65.9144 52.4292 -86.6609 33.3429 153.3215 152.9736 -87.0226 32.956 36.8552 156.859 -83.1624 167.3532 47.4124 -74.0112 45.541 -74.3998 164.1766 -69.3982 170.6609 49.2373 -63.4423 176.571 56.6652 58.1281 -61.8585 178.2357 177.0363 57.0497 -62.8561 175.7149 55.8169 -64.9849 56.4112 -63.4868 175.7113 -62.2681 177.8339 57.0321 59.6508 -61.2251 178.9806 177.8241 56.9482 -62.8461 -63.2923 175.8319 56.0376 -48.5175 146.2442 26.3242 -91.2939 -177.4662 57.5165 -58.6902 -56.6545 178.3282 62.1215 60.703 -64.3142 179.479 161.5822 -73.6216 62.6894 -74.2458 50.5505 -173.1385 42.7249 167.5211 -56.1679 -175.9879 -54.9646 61.782 59.0809 -179.8958 -63.1492 -76.748 44.2753 161.0219 -67.7196 52.7072 171.5461 56.4456 176.8725 -64.2886 173.8385 -65.7347 53.1042 58.9969 -52.408 -176.2697 54.844 175.7231 -67.3922 -65.055 55.8242 172.7089 179.0662 -60.0547 56.83 176.7562 57.6503 -60.5798 97.0239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00064 0.00087 0.00174 0.00198 0.00209 0.00256 0.00283 0.00323 0.00356 0.00416 0.00476 0.00499 0.00544 0.00565 0.00591 0.00629 0.00659 0.00743 0.00873 0.00902 0.01054 0.01126 0.01161 0.01201 0.01427 0.01531 0.01788 0.01934 0.02137 0.02216 0.02521 0.03142 0.03575 0.03747 0.03921 0.03990 0.04048 0.04388 0.04458 0.04551 0.04584 0.04618 0.04625 0.04654 0.04664 0.04707 0.04792 0.04825 0.04856 0.04868 0.05071 0.05123 0.05148 0.05266 0.05295 0.06108 0.06194 0.06706 0.07297 0.07493 0.07734 0.09215 0.09349 0.09955 0.10343 0.10490 0.10567 0.11019 0.11257 0.11592 0.12303 0.12382 0.12452 0.12498 0.12584 0.13056 0.13495 0.13613 0.13851 0.13993 0.14171 0.14461 0.14558 0.14840 0.15583 0.16093 0.16243 0.16758 0.16954 0.17176 0.17269 0.17615 0.17650 0.17952 0.18790 0.19334 0.19531 0.21062 0.22241 0.22582 0.24339 0.25086 0.25360 0.25801 0.26202 0.28361 0.28667 0.29391 0.29769 0.29914 0.30508 0.30926 0.31331 0.31744 0.31969 0.32027 0.32131 0.32261 0.32426 0.32465 0.32743 0.33070 0.33580 0.33735 0.33978 0.34613 0.34689 0.34937 0.34999 0.35242 0.35275 0.35300 0.35390 0.35441 0.35463 0.35505 0.35530 0.35549 0.35588 0.36624 0.37193 0.37499 0.37528 0.37856 0.38171 0.38857 0.39787 0.40738 0.43042 0.43205 0.45630 0.45717 0.46906 0.48556 0.52001 0.52450 0.56851 0.61276 0.64344 0.81322 1.94692 Angle between quadratic step and forces= 74.94 degrees. 1 2 3 0.00141955 0.00000344 0.00000000 0.00000048 0.00000016 0.00000016 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 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 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 2.49085 2.55338 2.03667 2.60746 3.78544 3.66132 2.57006 2.03992 2.59595 2.03258 2.81716 1.84192 2.67284 2.84363 2.07165 2.07497 2.87173 2.05859 2.05526 2.81881 2.81991 2.82102 2.05231 2.05252 2.05288 2.05318 2.05230 2.05320 2.05165 2.05227 2.05393 1.84619 2.67704 2.85713 2.07233 2.07443 2.76344 2.08200 2.06571 2.76637 2.75086 3.65400 2.84567 2.06534 2.08160 2.07918 2.05523 2.05750 2.69005 2.06956 2.07015 1.82011 1.85688 1.82336 2.33309 2.33448 1.95131 2.20301 2.12883 1.83659 1.81948 2.48715 2.01309 1.85684 1.39072 1.91909 2.11787 2.24619 1.85060 2.31513 2.11744 1.86718 2.20406 2.21192 1.86626 1.90593 1.93682 1.94426 1.87292 1.94562 1.85686 2.01654 1.91319 1.94274 1.85486 1.83780 1.89280 1.88494 1.94934 1.92242 1.90379 1.89807 1.90448 1.89819 1.89540 1.89769 1.92408 1.92471 1.92315 1.88275 1.90265 1.90428 1.92680 1.91733 1.92924 1.90684 1.89567 1.89089 1.93251 1.91260 1.92468 2.73996 1.85469 1.90320 1.92926 1.92413 1.90396 1.94239 1.86073 1.95615 1.92274 1.88590 1.94934 1.88349 1.86220 1.92709 1.95094 1.68427 1.94681 1.67544 2.24611 1.98825 1.87182 1.94514 1.90682 1.88127 1.86672 1.95781 1.92849 1.93079 1.88300 1.88595 1.87499 1.91026 1.88547 1.93981 1.93597 1.92731 1.86440 1.88049 2.87280 1.77930 1.99013 1.98880 2.30425 3.28864 3.43430 0.00198 -2.12366 2.56131 3.13449 1.00886 -0.58936 -0.00221 3.13250 -3.13517 -0.00046 -0.00100 3.13239 1.99354 -1.15625 -2.78617 0.34722 1.38880 -0.56258 -2.40411 -3.03568 -0.48014 1.50211 -0.00030 3.13581 -3.13292 0.00319 0.00146 -3.13321 -3.13541 0.01310 -3.13186 0.00754 0.00152 3.14093 3.07163 -1.15042 0.91506 -1.51252 0.58194 2.67596 2.66989 -1.51883 0.57519 0.64325 2.73771 -1.45146 2.92087 0.82750 -1.29174 0.79484 -1.29852 2.86542 -1.21123 2.97860 0.85935 -1.10728 3.08175 0.98899 1.01453 -1.07963 3.11080 3.08987 0.99571 -1.09705 3.06680 0.97419 -1.13420 0.98456 -1.10805 3.06674 -1.08678 3.10379 0.99540 1.04110 -1.06858 3.12380 3.10362 0.99393 -1.09687 -1.10466 3.06885 0.97804 -0.84679 2.55244 0.45944 -1.59338 -3.09737 1.00385 -1.02434 -0.98881 3.11241 1.08422 1.05947 -1.12250 3.13250 2.82014 -1.28494 1.09414 -1.29583 0.88227 -3.02184 0.74569 2.92380 -0.98031 -3.07157 -0.95931 1.07830 1.03116 -3.13977 -1.10216 -1.33950 0.77275 2.81036 -1.18193 0.91991 2.99404 0.98516 3.08701 -1.12205 3.03405 -1.14729 0.92684 1.02969 -0.91469 -3.07649 0.95721 3.06695 -1.17622 -1.13542 0.97432 3.01434 3.12529 -1.04815 0.99187 3.08498 1.00619 -1.05732 1.69339 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-1.33971 0.77254 2.81014 -1.18153 0.92034 2.99444 0.98556 3.08743 -1.12166 3.03444 -1.14687 0.92723 1.03186 -0.91250 -3.07431 0.95684 3.06659 -1.17658 -1.13577 0.97398 3.01400 3.12494 -1.04850 0.99151 3.08459 1.00578 -1.05771 1.69123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.006538 0.001421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.299128e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2347.0282775574 56 56 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2806699 0.1169006 0.0985002 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. One-electron integral symmetry used in STVInt 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= 1027 1020 1022 1024 1027 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.43406374920 -1223.43406375 1 1.218428314346e+03 -7.553173059216e+03 2.764277489338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 17060 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.16D+02 5.61D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 6.08D+01 1.87D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.10D+00 8.64D-02. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 1.38D-02 1.45D-02. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 9.12D-05 8.49D-04. 162 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 4.20D-07 4.27D-05. 65 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 1.08D-09 1.61D-06. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 2.31D-12 6.15D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 8.10D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1074 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.564 -15.192 280.352 -4.561 -0.804 315.078 370.992 -21.639 308.435 -7.891 -3.542 374.468 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT77262.200S 2026-05-19T17:35:04.000 -18.96785 -18.96258 -18.95140 -18.94692 -18.91781 -18.91732 -14.30556 -14.21947 -14.17859 -14.16762 -10.16515 -10.10232 -10.10159 -10.09667 -10.09296 -10.09069 -10.09031 -10.09012 -10.08318 -10.06850 -10.06680 -10.06501 -10.05975 -10.05961 -1.02785 -0.99828 -0.99679 -0.98342 -0.98050 -0.96951 -0.96523 -0.93862 -0.89291 -0.83643 -0.74071 -0.72146 -0.70778 -0.70571 -0.70458 -0.68863 -0.63687 -0.63113 -0.59031 -0.56986 -0.56428 -0.55293 -0.53831 -0.52348 -0.50046 -0.49407 -0.48624 -0.48050 -0.47422 -0.47253 -0.46557 -0.45044 -0.44154 -0.42884 -0.42386 -0.41768 -0.41048 -0.40524 -0.40380 -0.39899 -0.39534 -0.39468 -0.38383 -0.37405 -0.37366 -0.37156 -0.36667 -0.36625 -0.36493 -0.36434 -0.36282 -0.36117 -0.35806 -0.35517 -0.34554 -0.33952 -0.32875 -0.31592 -0.31376 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3.72161 3.73095 3.73533 3.74435 3.75891 3.77640 3.78975 3.79886 3.80472 3.81504 3.82802 3.85303 3.85593 3.85851 3.86907 3.87588 3.89180 3.90657 3.91554 3.93217 3.94322 3.94735 3.95032 3.96607 3.98569 3.99018 3.99978 4.00470 4.01724 4.04145 4.04871 4.06316 4.07338 4.08364 4.09413 4.10354 4.11116 4.12231 4.15055 4.15465 4.16820 4.17046 4.19694 4.20839 4.21662 4.22850 4.23531 4.23868 4.25352 4.26078 4.29294 4.30112 4.31380 4.32858 4.34191 4.34378 4.35492 4.35990 4.37492 4.38328 4.38558 4.40236 4.41763 4.41822 4.42984 4.43941 4.45722 4.47474 4.49217 4.50281 4.51404 4.53956 4.55774 4.58991 4.61313 4.62584 4.66161 4.67407 4.70013 4.78001 4.78222 4.79939 4.81538 4.84510 4.89685 4.90809 4.91635 4.94403 4.97416 4.97607 4.98340 5.04032 5.08294 5.11385 5.14987 5.17349 5.17510 5.18856 5.25490 5.25779 5.29646 5.31502 5.31645 5.32507 5.33227 5.33704 5.34216 5.36625 5.37537 5.37571 5.38034 5.38560 5.39668 5.40133 5.41095 5.41581 5.42608 5.43024 5.45269 5.45927 5.46902 5.48803 5.49295 5.50066 5.50381 5.51402 5.52609 5.52728 5.53877 5.54571 5.56153 5.56734 5.57269 5.58280 5.59111 5.60287 5.61211 5.62651 5.64075 5.66327 5.66788 5.67351 5.71805 5.77433 5.78238 5.79662 5.80538 5.84065 5.85555 5.86301 5.87423 5.88058 5.89559 5.90575 5.91016 5.92288 5.96129 6.00002 6.01153 6.03962 6.05218 6.06038 6.08344 6.10440 6.14307 6.24067 6.25935 6.29307 6.31176 6.32804 6.39998 6.43586 6.44721 6.46086 6.47959 6.51255 6.55899 6.56726 6.60598 6.60750 6.61530 6.62976 6.65140 6.66110 6.66455 6.87059 6.88018 6.88319 6.89822 6.91730 6.92994 6.93209 7.00515 7.05951 7.12659 7.14531 7.14650 7.19709 7.20978 7.29648 7.32760 7.33258 7.37204 7.37680 7.39123 7.62188 22.51457 22.51935 22.53285 22.55653 22.58427 22.59457 22.61509 22.64068 22.64450 22.67804 22.74444 22.96633 23.07104 23.77716 32.53428 32.72364 32.78789 33.04415 43.97804 44.04566 44.05950 44.06833 44.12658 44.21721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H H O C C H H N H H C C C H H H H H O H H H H O H C O O 0.359978 -0.776482 0.042246 -0.032102 0.139898 -0.312265 0.145648 0.155541 0.364512 -0.610450 0.049115 0.035529 0.076128 0.091263 0.161693 0.104066 0.120316 -0.137364 -0.211081 -0.205003 0.126971 0.122536 0.125737 0.151992 0.144422 0.032766 0.141667 0.129190 0.127638 0.383378 -0.661652 0.141379 0.068895 0.005136 0.064848 -0.296879 0.054706 0.079756 0.012973 -0.206765 0.120878 0.081904 0.059753 0.084049 0.103107 0.101735 -0.621448 0.053055 0.059053 0.370914 0.281358 -0.698099 0.367432 0.842805 -0.756703 -0.759672 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 31 32 33 36 39 40 41 47 52 54 55 56 C N C C N O C C N C C C O C C N C C C O O C O O 0.515519 -0.776482 0.182143 0.113546 -0.312265 -0.245938 0.216506 0.259911 0.161693 0.237880 0.118100 0.193491 -0.278273 0.211363 0.203358 -0.296879 0.154630 0.082125 0.232987 -0.250534 -0.049309 0.842805 -0.756703 -0.759672 0.00000 1.34399500e+01 5.87241081e+00 5.46580685e-02 3.36564353e+02 -1.51919294e+01 2.80351912e+02 -4.56063895e+00 -8.03856828e-01 3.15077812e+02 -6.6090 0.0006 0.0006 0.0009 2.9903 7.5743 14.2908 14.8527 36.1062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3416 14.2872 36.0194 38.2574 43.6104 52.5232 56.6483 63.7102 69.9908 75.5520 78.0335 82.6055 88.6338 104.8627 106.3465 115.8920 132.8329 139.6011 158.8665 165.7458 171.9892 175.4115 182.9819 210.6068 224.0428 226.5500 249.6494 255.6119 267.0314 267.5206 302.3251 306.9337 326.7615 331.1878 362.7526 375.2123 396.7050 402.7786 404.4889 411.9982 425.6288 441.9607 465.4117 469.5571 540.1110 549.6538 589.4661 611.7507 628.8666 653.1508 680.5828 716.1265 721.4336 747.8977 765.8592 801.2491 820.1748 823.8655 852.9697 871.1576 874.3485 893.1842 903.3246 920.9939 958.8904 962.7105 966.9350 1021.9461 1025.8758 1036.7858 1050.3932 1067.8730 1068.9805 1076.9793 1080.4587 1096.3587 1100.3401 1102.9016 1107.2548 1121.5358 1147.4258 1150.0223 1156.5298 1187.7451 1198.6211 1219.2697 1224.0935 1243.5684 1256.5565 1258.3819 1278.4954 1279.5300 1290.0398 1300.2132 1302.1220 1319.9428 1330.2730 1340.9958 1352.4169 1364.3322 1364.5924 1375.0336 1387.8125 1398.9680 1409.7892 1430.6941 1438.0789 1446.7945 1456.5122 1458.3936 1461.6830 1463.2652 1467.4415 1473.1774 1477.3247 1482.9925 1484.8397 1486.3707 1488.2158 1490.2028 1492.3328 1495.3754 1496.8474 1510.4765 1515.5357 1518.5904 1520.9616 1547.8450 1667.9436 1745.1975 2964.7806 2969.2221 2976.1845 2993.7966 3001.6776 3020.2824 3044.2835 3048.6801 3061.2610 3079.9107 3081.0961 3081.8667 3083.4387 3085.5320 3099.0106 3113.7306 3163.1910 3169.7313 3194.2320 3195.7074 3202.3226 3203.4862 3204.7195 3206.1025 3235.8689 3260.7651 3287.9740 3413.3690 3500.0733 3571.6799 3801.5997 3807.9140 5.8982 7.3936 5.0231 5.8745 4.5769 4.6824 5.2039 4.6858 3.6034 5.0886 5.7231 4.5379 4.0556 3.3252 3.8914 4.9253 4.3575 3.1225 4.0167 3.5606 4.0985 2.6704 4.0311 1.8468 1.1592 6.2107 1.9441 1.1284 1.6953 1.1001 1.3255 1.1367 2.3893 1.9954 2.6792 2.1905 2.6463 4.3527 1.5439 1.9436 2.3729 2.2517 2.6664 2.1029 2.3483 7.3508 1.7551 1.3917 2.4695 1.1214 3.5762 1.0382 3.2048 13.2901 1.2459 7.5197 1.1568 2.5641 1.4742 2.6069 1.4090 2.3514 2.4429 6.2018 2.2158 2.4697 2.5258 3.9735 1.8832 2.3875 1.4361 2.4762 1.7586 2.2413 1.2090 3.8487 2.7220 1.7675 2.1598 1.7236 1.5815 1.5432 1.5519 3.2993 2.1562 1.2867 1.3251 1.2952 1.4690 1.7124 1.3901 1.8353 1.3427 3.3571 1.7960 1.1903 1.1505 1.1611 1.2118 1.2609 5.4907 5.7301 1.3064 1.2898 1.2895 1.1414 1.1440 1.0394 1.1945 1.1095 1.0419 1.4953 1.0476 1.1311 1.0888 1.2608 1.2455 1.0619 1.1419 1.0760 1.0753 1.1598 1.1467 1.1045 2.0852 1.3962 1.0781 4.4054 1.0762 12.8319 1.0687 1.0692 1.0546 1.0584 1.0614 1.0591 1.1007 1.1020 1.1030 1.0318 1.0832 1.0426 1.0939 1.0327 1.0620 1.0806 1.1027 1.1076 1.1083 1.1071 1.1083 1.1083 1.1085 1.1086 1.0942 1.0971 1.1028 1.0639 1.0687 1.0672 1.0668 1.0652 0.0006 0.0009 0.0038 0.0051 0.0051 0.0076 0.0098 0.0112 0.0104 0.0171 0.0205 0.0182 0.0188 0.0215 0.0259 0.0390 0.0453 0.0359 0.0597 0.0576 0.0714 0.0484 0.0795 0.0483 0.0343 0.1878 0.0714 0.0434 0.0712 0.0464 0.0714 0.0631 0.1503 0.1290 0.2077 0.1817 0.2454 0.4160 0.1488 0.1944 0.2533 0.2591 0.3403 0.2732 0.4036 1.3085 0.3593 0.3069 0.5754 0.2819 0.9760 0.3137 0.9827 4.3799 0.4305 2.8444 0.4585 1.0254 0.6319 1.1657 0.6346 1.1052 1.1745 3.0994 1.2004 1.3486 1.3914 2.4450 1.1677 1.5121 0.9335 1.6637 1.1840 1.5316 0.8315 2.7257 1.9418 1.2667 1.5601 1.2774 1.2268 1.2025 1.2230 2.7423 1.8252 1.1270 1.1698 1.1801 1.3666 1.5976 1.3388 1.7703 1.3166 3.3438 1.7942 1.2218 1.1995 1.2302 1.3059 1.3829 6.0240 6.3832 1.4825 1.4873 1.5100 1.3765 1.3940 1.2819 1.4930 1.3904 1.3115 1.8864 1.3291 1.4463 1.4001 1.6337 1.6178 1.3823 1.4901 1.4078 1.4109 1.5280 1.5138 1.4848 2.8218 1.8970 1.4695 6.2185 1.7640 23.0266 5.5346 5.5541 5.5037 5.5890 5.6348 5.6923 6.0103 6.0345 6.0900 5.7668 6.0587 5.8341 6.1278 5.7928 6.0094 6.1725 6.5005 6.5566 6.6624 6.6616 6.6965 6.7012 6.7074 6.7139 6.7507 6.8730 7.0241 7.3030 7.7136 8.0213 9.0836 9.1004 0.2416 10.6809 5.9835 4.1633 5.3203 2.6667 2.3952 7.8289 2.4697 1.2694 4.4087 7.7899 0.1251 2.3589 5.6262 10.6218 14.8528 1.6421 5.2218 5.3582 6.5028 0.9281 18.8125 38.4490 98.1158 3.7011 0.8312 44.3868 2.3437 161.7332 2.0744 2.1863 4.4492 1.9961 3.2872 0.2636 8.9235 13.6563 102.2781 66.7472 0.0394 1.6759 8.3269 3.8345 8.3849 1.2096 48.7814 157.3244 27.9908 177.4910 32.0288 175.2231 8.6154 447.5075 72.8027 45.5307 2.5076 18.0117 29.2712 33.1105 0.3647 66.8910 14.1350 33.4845 59.3480 29.0888 58.3189 59.4546 17.1640 75.5696 242.9154 39.5040 6.8154 62.8446 2.2237 149.4711 87.9316 5.7044 76.2213 30.8386 14.8898 46.2406 18.2452 271.1002 4.9155 27.3593 1.9122 20.6324 51.4933 1.1305 2.3958 2.6716 27.7826 561.8971 153.6000 62.4767 39.2975 28.7837 37.0187 21.5683 10.3871 2.4814 16.3811 11.6076 20.8102 0.8614 1.3568 9.2463 0.6372 2.5755 3.9677 2.3181 0.4731 6.9240 5.6614 23.2110 70.7071 42.2217 5.3214 31.0643 24.4083 26.9983 9.5947 27.4999 51.8619 5.3225 8.7540 6.3318 135.7884 1197.4245 73.7321 170.9174 149.6274 96.9367 70.3904 102.0907 30.1276 56.0494 31.3526 9.6753 21.7255 8.2064 105.4778 11.8504 10.7690 45.0702 20.8973 2.7591 4.1535 8.6027 3.7660 1.5300 3.7572 1.7330 4.5399 2.2170 3.9044 1036.4035 1059.1308 877.1046 100.9420 82.4533 -0.03 -0.02 -0.02 -0.04 -0.03 0.04 -0.09 0.01 0.05 -0.11 0.05 0.00 -0.11 0.01 0.10 -0.07 0.03 -0.04 -0.15 0.08 -0.00 0.01 -0.04 -0.05 0.00 -0.05 0.06 0.00 -0.05 0.07 -0.01 -0.05 0.06 -0.02 -0.04 0.06 -0.01 -0.05 0.06 -0.00 -0.04 0.07 -0.02 -0.03 0.06 -0.02 -0.04 0.06 -0.02 -0.04 0.06 -0.03 -0.02 0.06 -0.01 -0.02 0.06 -0.01 -0.02 0.06 -0.03 -0.02 0.06 -0.03 -0.01 0.06 -0.03 -0.03 0.06 -0.01 -0.01 0.05 -0.02 -0.02 0.06 -0.00 -0.03 0.06 -0.02 -0.02 0.06 -0.01 -0.02 0.06 -0.01 -0.03 0.06 -0.02 -0.09 0.13 -0.01 -0.10 0.18 -0.02 -0.06 0.11 0.04 -0.02 0.04 -0.00 -0.06 0.13 -0.10 -0.05 0.08 0.05 0.02 -0.03 0.01 -0.01 0.02 0.11 -0.02 0.07 0.14 0.04 -0.10 -0.05 0.03 -0.09 0.15 0.07 -0.17 0.20 0.02 -0.05 0.13 0.06 -0.13 -0.06 0.05 -0.13 -0.11 0.00 -0.05 -0.05 0.06 -0.14 0.16 0.03 -0.09 0.24 0.07 -0.22 0.08 0.11 -0.22 0.17 0.05 -0.13 0.11 -0.01 0.03 0.14 -0.03 0.06 0.17 0.00 0.02 -0.07 0.06 -0.11 -0.12 0.11 -0.12 -0.03 0.03 -0.15 0.05 -0.07 -0.02 0.02 -0.16 -0.05 0.04 -0.11 -0.04 0.09 0.02 -0.01 0.03 -0.17 -0.06 0.10 0.05 -0.00 0.13 0.09 -0.00 0.04 -0.07 -0.02 -0.00 -0.10 -0.06 -0.03 -0.08 -0.04 -0.08 -0.11 -0.03 -0.12 -0.08 0.01 -0.09 -0.14 -0.04 -0.08 -0.11 -0.03 -0.12 -0.04 0.04 -0.11 -0.06 0.02 -0.16 -0.10 0.02 -0.15 -0.01 0.08 -0.07 -0.00 0.04 -0.15 -0.06 0.04 -0.13 0.01 0.08 -0.16 0.02 0.10 -0.19 -0.03 0.08 -0.07 0.03 0.06 -0.05 0.01 0.04 -0.04 -0.03 0.01 -0.12 -0.08 0.02 -0.19 -0.08 0.05 -0.15 -0.03 0.07 0.04 -0.11 -0.04 0.05 -0.09 -0.05 0.02 -0.06 -0.05 0.04 -0.02 -0.03 0.00 -0.06 -0.05 0.01 -0.05 -0.05 0.00 0.01 -0.01 0.08 -0.00 -0.03 0.05 -0.04 -0.04 0.02 0.03 -0.01 -0.01 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