Gaussian 16 GINC-C0017 OSASU81 Checking optimization ES64L-G16RevC.02 10-Apr-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 50 50 87 87 850 (5D, 7F) def2TZVP 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 144 C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] C1[X(C13H28N4O5)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 292.1628999999999 0 1 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2578,2.5979,-.3166;3.2359,2.239,-1.0751;3.2154,2.2819,-2.1534;2.1856,1.8,-.3559;2.5539,1.874,.957;1.892,1.5689,1.7509;3.8298,2.3683,.9661;4.4601,2.5738,1.8177;.6771,-.7748,-.0519;-.101,.7311,-1.1546;-1.0482,1.1979,-.2816;-2.4086,.692,-.742;-1.0793,2.3052,-.2306;-.88,.8716,.7672;-3.6103,1.0289,.1274;-2.6375,1.0966,-1.7282;-2.3997,-.3961,-.8115;-4.8343,.5428,-.5723;-3.5194,.3457,1.4496;-3.7201,2.5009,.3343;-4.9249,1.065,-1.5203;-5.7001,.7464,.052;-4.7358,-.5264,-.7407;-2.6403,.6984,1.9788;-4.4135,.5824,2.0205;-3.4566,-.7261,1.2822;-3.715,2.9915,-.6351;-2.8819,2.8417,.9332;-4.652,2.7069,.8539;-.5057,-2.1805,.7561;-1.0754,-2.7803,-.5152;-1.2151,-1.4305,1.118;-.4504,-2.9529,1.5299;-.9519,-2.0673,-1.3425;-2.4533,-3.0566,-.2825;-2.7974,-3.5264,-1.0494;-.5451,-3.6974,-.7945;.7909,-1.5416,.6186;1.8397,-2.4364,.1576;3.1809,-1.751,.2296;1.8516,-3.3234,.7995;1.6919,-2.8027,-.8704;4.1681,-2.6601,-.2388;3.1683,-.8414,-.3848;3.3878,-1.4414,1.2614;5.0175,-2.2076,-.221;1.5216,1.4983,-.6019;.1677,1.4334,-2.371;-.6954,1.4591,-3.2865;1.2671,2.0256,-2.5259; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.944945/Gau-3343019.inp" -scrdir="/tmp/slurmtmp.944945/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 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=-53,140=2/1,2,3 4//1 5/5=2,38=5,53=4/2 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=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 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 (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 1 1 2 2 3 4 4 5 5 7 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 47 48 48 2 7 3 4 50 5 47 6 7 8 10 38 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 50 49 50 1.3222 1.3716 1.0793 1.3465 2.0 1.3656 0.7697 1.0777 1.3683 1.0793 2.0221 1.025 1.3702 1.878 1.43 1.5226 1.1089 1.1112 1.5211 1.0903 1.0904 1.4913 1.4911 1.4905 1.0861 1.0866 1.0869 1.085 1.0869 1.0866 1.0865 1.0851 1.0867 1.5168 1.0939 1.0947 1.4519 1.0991 1.4245 1.0956 0.963 1.4536 1.5079 1.095 1.1012 1.4214 1.0977 1.0969 0.9626 2.0111 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 5 4 4 6 1 1 5 10 9 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 10 49 3 3 47 1 2 2 2 3 4 4 4 5 5 5 7 7 7 9 10 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 47 48 48 48 50 50 50 7 3 4 4 50 5 47 47 6 7 7 5 8 8 38 11 47 48 47 48 48 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 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 50 50 49 50 50 47 48 48 104.4718 125.2421 112.6384 122.1196 101.5105 106.5869 129.049 124.1389 121.816 106.1054 132.077 110.1969 121.5921 128.2107 163.0576 99.9209 79.1225 139.2253 105.7 120.2993 83.5336 108.1701 112.8868 113.3704 108.7045 108.845 104.7143 117.3551 109.7411 110.0941 105.5987 105.3051 108.3199 107.945 110.9243 110.8702 108.465 109.0628 109.5095 108.7387 108.8597 108.6005 110.1762 110.2005 110.221 109.45 108.4091 108.5959 109.8456 110.4241 110.0754 108.7698 109.2612 108.4627 110.305 110.1841 109.8199 107.7472 109.4109 115.4658 106.4197 107.9865 109.4131 109.4011 107.6433 111.2791 110.9465 107.2641 110.3302 108.0704 106.9795 109.4618 113.7984 110.293 108.6962 113.8265 109.2964 108.3692 106.2168 108.1373 109.8546 109.9398 110.7009 111.0705 107.141 107.8234 108.1915 73.515 120.0 120.0 120.0 74.4632 152.6776 82.494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 4 4 47 47 10 10 50 50 -1 -2 181.7065 estimate D2E/DX2|estimate D2E/DX2 179.652 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 7 7 2 2 1 4 1 1 3 3 2 2 2 2 47 47 2 5 4 4 6 6 38 38 38 10 10 9 9 9 47 47 47 48 48 48 9 11 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 45 4 4 10 10 10 10 49 49 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 47 47 47 47 48 48 48 48 2 2 7 7 3 3 4 4 4 4 50 50 5 5 5 5 47 47 7 7 7 7 10 10 10 38 38 11 11 11 11 11 11 11 11 11 47 47 47 48 48 48 48 48 48 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 31 31 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 43 50 50 50 50 50 50 50 50 3 4 5 8 50 50 5 47 5 47 47 48 6 7 6 7 50 50 1 8 1 8 11 47 48 30 39 12 13 14 12 13 14 12 13 14 50 50 50 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 3 48 3 48 3 47 3 47 -179.8488 0.1716 -0.008 -179.8221 -166.8461 13.1317 -0.2683 -174.9134 179.7514 5.1063 -14.2249 -47.7626 -179.3543 0.2446 -4.3779 175.221 -19.7381 166.4656 -0.1498 179.6487 179.3911 -0.8105 29.4666 133.7149 -159.7644 29.0422 152.7788 -102.8096 136.865 17.9989 175.8078 55.4824 -63.3837 84.1599 -36.1655 -155.0316 139.1313 -123.5017 -3.7946 121.7002 -58.2997 -68.8454 111.1547 -173.2749 6.7251 176.8064 -62.7083 56.4272 -60.2873 60.198 179.3335 53.2225 173.7078 -67.1566 175.0718 -66.2263 55.6728 52.4375 171.1394 -66.9615 -62.0657 56.6362 178.5353 -61.8205 178.1294 58.1067 177.9202 57.8701 -62.1526 58.7173 -61.3328 178.6445 62.3837 -177.8156 -58.2327 -179.2288 -59.4281 60.1548 -60.3071 59.4936 179.0765 53.3361 -67.1277 173.181 -65.3897 174.1465 54.4553 176.059 55.5953 -64.096 75.5506 -45.0958 -166.1014 -169.1431 70.2105 -50.7951 -45.2155 -165.8619 73.1325 60.9208 -60.1033 -59.7153 179.2606 -175.1527 63.8232 -173.8119 66.519 -52.2133 68.3957 -171.797 -53.6496 -171.9772 -52.17 65.9775 -179.5918 -58.6768 58.9903 60.9643 -178.1207 -60.4536 -54.3792 66.5358 -175.7972 177.9793 57.592 -61.3047 18.7944 -176.0255 -160.8576 4.3226 26.1804 -6.2923 -153.8196 173.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 960 A 850 A 1346 960 2048.3851727276 50 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 92 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00145 0.00229 0.00270 0.00329 0.00363 0.00411 0.00414 0.00476 0.00504 0.00512 0.00638 0.00731 0.00903 0.00925 0.01061 0.01185 0.01282 0.01355 0.01634 0.01732 0.01824 0.02228 0.02343 0.02397 0.02771 0.03405 0.03690 0.03957 0.04024 0.04393 0.04654 0.04743 0.04833 0.05076 0.05171 0.05330 0.05466 0.05566 0.05603 0.05707 0.05810 0.05900 0.05906 0.06020 0.06036 0.06053 0.06077 0.06148 0.06166 0.06209 0.06458 0.07286 0.08508 0.08859 0.09116 0.09843 0.09869 0.10788 0.11159 0.11499 0.12360 0.12884 0.13086 0.13397 0.13741 0.13838 0.14212 0.14777 0.15360 0.15811 0.15936 0.15997 0.16006 0.16060 0.16085 0.16158 0.16176 0.16221 0.16281 0.16396 0.16642 0.16777 0.16877 0.18881 0.20820 0.21954 0.22675 0.23149 0.23740 0.24767 0.25637 0.26700 0.30007 0.30789 0.31021 0.31677 0.32643 0.32799 0.32966 0.33547 0.33856 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-0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00003 -0.00000 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00020 -0.00001 0.00001 -0.00003 0.00001 0.00006 0.00017 0.00003 -0.00021 -0.00064 0.00006 -0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00009 -0.00005 -0.00015 0.00006 -0.00020 -0.00002 -0.00001 0.00008 0.00010 0.00051 0.00039 0.00001 -0.00001 0.00003 0.00001 0.00013 -0.00005 -0.00011 -0.00012 -0.00019 -0.00021 -0.00021 -0.00021 0.00010 0.00010 0.00010 0.00007 0.00007 0.00006 0.00009 -0.00008 -0.00002 0.00007 0.00005 -0.00003 -0.00005 0.00002 0.00001 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00007 -0.00007 -0.00009 -0.00008 0.00012 0.00013 0.00015 0.00012 0.00014 0.00015 0.00015 0.00017 0.00018 0.00004 0.00006 0.00005 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00008 -0.00010 -0.00008 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00006 -0.00011 -0.00012 -0.00012 -0.00006 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 0.00024 0.00034 0.00026 0.00035 0.00025 0.00035 0.00011 0.00011 0.00011 0.00014 0.00016 0.00019 0.00002 0.00004 0.00007 0.00013 0.00011 0.00009 0.00011 0.00010 0.00008 0.00008 0.00007 0.00005 0.00066 0.00070 0.00070 -0.00036 -0.00062 0.00028 0.00002 0.00004 -0.00003 0.00003 -0.00004 2.49162 2.59378 2.03877 2.54855 7.23546 2.58229 1.94183 2.03516 2.58211 2.03861 4.60933 1.92332 2.68084 4.77521 2.65336 2.87150 2.06268 2.06072 2.86140 2.05297 2.05833 2.82217 2.82124 2.81934 2.05219 2.05257 2.05305 2.05021 2.05226 2.05301 2.05312 2.05190 2.05229 2.86403 2.06942 2.06783 2.74193 2.07978 2.69055 2.06936 1.82027 2.74822 2.84940 2.06817 2.08015 2.68446 2.07422 2.07426 1.81890 3.46173 2.33335 2.36257 1.82843 2.19585 1.95614 2.13119 1.39426 1.87047 2.20469 2.20658 2.12881 1.84274 2.31163 1.92698 2.12208 2.23412 2.35387 2.53507 0.96461 1.44604 2.68745 2.03796 1.28824 1.94913 1.92436 1.82737 1.93243 1.94592 1.88095 1.99287 1.94622 1.93361 1.84754 1.84391 1.89349 1.87989 1.93809 1.92908 1.89292 1.90309 1.91967 1.89805 1.89568 1.89511 1.92472 1.92471 1.92487 1.91608 1.89043 1.89351 1.91277 1.92698 1.92361 1.89563 1.90845 1.89367 1.92639 1.92428 1.91495 1.88863 1.90652 2.01373 1.85776 1.88676 1.90411 1.91478 1.87844 1.93996 1.93721 1.86896 1.92518 1.88726 1.88776 1.89142 1.99701 1.91941 1.89573 1.98730 1.91136 1.89043 1.85786 1.88646 1.91406 1.92033 1.93191 1.94042 1.87089 1.88199 3.08823 1.01156 2.06253 1.94852 2.27213 0.59690 2.35736 1.89512 4.09979 2.84709 -3.13709 0.00352 -0.00041 -3.13967 3.09665 -0.04386 -0.00530 -3.09210 3.13535 0.04855 0.05036 0.88399 -3.13558 0.00468 -0.04885 3.09141 0.55214 -2.52438 -0.00269 3.13638 3.13737 -0.00675 -0.36672 2.36966 -2.60055 0.71864 2.89278 -0.84336 -2.99955 1.26483 3.12906 0.97286 -1.04594 1.23102 -0.92517 -2.94397 1.33074 -2.34861 -0.28368 2.54844 -0.59129 -0.06589 3.07756 -2.76015 0.38331 2.54345 -1.64659 0.46430 -1.58811 0.50504 2.61592 0.50588 2.59903 -1.57327 3.00298 -1.20996 0.92555 0.85533 2.92557 -1.22210 -1.15103 0.91921 3.05473 -1.08703 3.10114 1.00765 3.09717 1.00215 -1.09134 1.00692 -1.08810 3.10160 1.06374 -3.13145 -1.04344 3.12612 -1.06907 1.01894 -1.07723 1.01077 3.09878 0.94879 -1.15437 3.04070 -1.11452 3.06550 0.97739 3.09505 0.99189 -1.09622 1.23652 -0.87310 -2.98297 -3.03095 1.14261 -0.96725 -0.87892 -2.98854 1.18478 1.04907 -1.06065 -1.06739 3.10608 -3.08081 1.09266 -3.05084 1.13687 -0.93172 1.12107 -3.07065 -1.00406 -3.05442 -0.96296 1.10363 3.10766 -1.06789 0.98587 1.02572 3.13336 -1.09607 -0.99368 1.11396 -3.11547 3.09570 0.99922 -1.07816 -0.55476 -3.11198 2.88134 0.32412 -1.00453 -0.55000 2.13921 2.59374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001114 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.253079e-08 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 1 1 2 2 3 4 4 5 5 7 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 47 48 48 2 7 3 4 50 5 47 6 7 8 10 38 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 50 49 50 1.3185 1.3726 1.0789 1.3486 3.8288 1.3665 1.0276 1.077 1.3664 1.0788 2.4393 1.0178 1.4187 2.5269 1.4041 1.5195 1.0915 1.0905 1.5142 1.0864 1.0892 1.4934 1.4929 1.4919 1.086 1.0862 1.0864 1.0849 1.086 1.0864 1.0865 1.0858 1.086 1.5156 1.0951 1.0942 1.4509 1.1006 1.4238 1.0951 0.9632 1.4543 1.5078 1.0944 1.1008 1.4206 1.0976 1.0977 0.9625 1.8319 1.2348 1.2502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 4 4 6 1 1 5 10 9 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 10 49 3 3 47 1 2 2 2 3 4 4 4 5 5 5 7 7 7 9 10 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 47 48 48 48 50 50 50 7 3 4 4 50 5 47 47 6 7 7 5 8 8 38 11 47 48 47 48 48 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 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 50 50 49 50 50 47 48 48 104.7607 125.8164 112.0792 122.1043 79.8892 107.1706 126.3138 126.433 121.9741 105.5801 132.4457 110.4085 121.5868 128.0046 134.869 145.2482 55.2693 82.8475 153.9828 116.7641 73.8108 111.6746 110.258 104.7007 110.7213 111.4946 107.77 114.1842 111.5093 110.7855 105.8573 105.6485 108.4903 107.711 111.0432 110.529 108.4554 109.0395 109.989 108.7513 108.6153 108.5819 110.2783 110.2768 110.2859 109.783 108.3135 108.4895 109.5943 110.4081 110.2148 108.6109 109.3453 108.4991 110.3738 110.2532 109.7201 108.2084 109.2346 115.3809 106.441 108.1061 109.0959 109.7094 107.6248 111.1525 110.9942 107.0833 110.3049 108.1326 108.1651 108.3719 114.4204 109.9764 108.6162 113.8647 109.5112 108.3143 106.4467 108.0854 109.6698 110.0258 110.69 111.1768 107.1942 107.8303 176.9543 57.9587 118.1736 111.6435 130.1828 34.1967 135.057 108.5807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 4 47 10 50 -1 234.913 -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 7 7 2 2 1 4 1 1 3 3 2 2 2 2 47 47 2 5 4 4 6 6 38 38 38 10 10 9 9 9 47 47 47 48 48 48 9 11 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 45 4 4 10 10 10 10 49 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 47 47 47 47 48 48 48 2 2 7 7 3 3 4 4 4 4 50 50 5 5 5 5 47 47 7 7 7 7 10 10 10 38 38 11 11 11 11 11 11 11 11 11 47 47 47 48 48 48 48 48 48 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 31 31 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 43 50 50 50 50 50 50 50 3 4 5 8 50 50 5 47 5 47 47 48 6 7 6 7 50 50 1 8 1 8 11 47 48 30 39 12 13 14 12 13 14 12 13 14 50 50 50 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 3 48 3 48 3 47 3 -179.7452 0.2018 -0.0233 -179.8904 177.427 -2.515 -0.3039 -177.159 179.6453 2.7903 2.882 50.6604 -179.6539 0.2687 -2.8037 177.1189 31.6059 -144.6586 -0.1547 179.7016 179.7563 -0.3874 -21.0192 135.7745 -148.9944 41.182 165.7547 -48.309 -171.8498 72.4819 179.2761 55.7352 -59.9331 70.5286 -53.0123 -168.6806 76.2405 -134.5611 -16.2526 146.0113 -33.8812 -3.7734 176.3341 -158.1458 21.9616 145.7325 -94.3378 26.6065 -90.989 28.9406 149.8849 28.9889 148.9185 -90.1372 172.0513 -69.3334 53.022 48.9999 167.6152 -70.0295 -65.9578 52.6575 175.0128 -62.2841 177.6788 57.7315 177.4541 57.4171 -62.5302 57.6921 -62.3449 177.7078 60.9449 -179.4213 -59.787 179.1105 -61.2557 58.3786 -61.7231 57.9107 177.545 54.3663 -66.1352 174.2236 -63.8544 175.644 56.0028 177.337 56.8355 -62.8058 70.8538 -50.0182 -170.9043 -173.6573 65.4707 -55.4155 -50.3559 -171.2278 67.886 60.0931 -60.7898 -61.1719 177.9452 -176.5322 62.5849 -174.8066 65.1316 -53.3898 64.2248 -175.9445 -57.539 -175.0067 -55.1759 63.2296 178.0483 -61.1919 56.4807 58.763 179.5227 -62.8047 -56.9385 63.8213 -178.5061 177.3325 57.2108 -61.8139 -31.7646 -178.2676 165.0728 18.5698 -57.5579 -31.5112 122.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Iterative solution Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2578,2.5979,-.3166;3.2359,2.239,-1.0751;3.2154,2.2819,-2.1534;2.1856,1.8,-.3559;2.5539,1.874,.957;1.892,1.5689,1.7509;3.8298,2.3683,.9661;4.4601,2.5738,1.8177;.6771,-.7748,-.0519;-.101,.7311,-1.1546;-1.0482,1.1979,-.2816;-2.4086,.692,-.742;-1.0793,2.3052,-.2306;-.88,.8716,.7672;-3.6103,1.0289,.1274;-2.6375,1.0966,-1.7282;-2.3997,-.3961,-.8115;-4.8343,.5428,-.5723;-3.5194,.3457,1.4496;-3.7201,2.5009,.3343;-4.9249,1.065,-1.5202;-5.7001,.7464,.052;-4.7358,-.5264,-.7407;-2.6403,.6984,1.9788;-4.4135,.5824,2.0205;-3.4566,-.7261,1.2822;-3.715,2.9915,-.6351;-2.8819,2.8417,.9332;-4.652,2.7069,.8539;-.5057,-2.1805,.7561;-1.0754,-2.7803,-.5152;-1.2151,-1.4305,1.118;-.4504,-2.9529,1.5299;-.9519,-2.0673,-1.3425;-2.4533,-3.0566,-.2825;-2.7974,-3.5264,-1.0494;-.5451,-3.6974,-.7945;.7909,-1.5416,.6186;1.8397,-2.4364,.1576;3.1809,-1.751,.2296;1.8516,-3.3233,.7995;1.6919,-2.8027,-.8704;4.1681,-2.6601,-.2388;3.1683,-.8414,-.3848;3.3878,-1.4414,1.2614;5.0175,-2.2076,-.2211;1.5216,1.4983,-.6019;.1677,1.4334,-2.371;-.6954,1.4591,-3.2865;1.2671,2.0256,-2.5259; 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3.727274 7.250541 6.666728 7.216391 1.094247 2.141747 1.753542 0.000000 7.243951 6.298804 6.554783 5.160688 5.576622 5.136638 6.850508 7.640818 2.487664 3.076414 3.716606 3.207884 4.518936 4.362981 4.358212 3.476022 2.277030 4.624534 4.620005 5.634819 4.890699 5.591576 3.966550 4.833762 5.614146 4.001486 5.785723 5.855048 6.453249 2.152519 1.100571 2.533144 3.052674 0.000000 8.631316 7.883443 8.307160 6.669674 6.727714 6.040305 7.983458 8.581355 3.929362 4.354181 4.477831 3.488904 5.417616 4.830831 3.931242 3.933570 2.434205 3.788766 3.830870 5.413915 4.366168 4.500532 2.839669 4.380038 4.581538 2.905108 5.786257 5.839855 5.935010 2.372948 1.423779 2.519597 2.658514 2.088351 0.000000 9.360880 8.530601 8.867420 7.338947 7.513266 6.867950 8.787680 9.434911 4.578611 4.919550 4.996999 3.851110 5.833976 5.483809 4.300948 4.047452 2.868805 3.860389 4.441296 5.752147 4.262045 4.590049 2.837615 5.105044 5.121742 3.587370 5.984841 6.305909 6.250367 3.212657 1.951571 3.437231 3.505107 2.363893 0.963246 0.000000 7.930130 7.085616 7.327356 6.083554 6.420092 6.026675 7.555222 8.270024 3.191620 4.610195 5.305105 4.732994 6.199855 5.768271 5.612238 5.082382 3.678240 5.673747 5.551826 7.018976 6.083738 6.495617 4.789271 5.829108 6.431755 4.674016 7.289847 7.277666 7.704603 2.166551 1.095059 3.049410 2.463953 1.765924 2.075664 2.279553 0.000000 5.198932 4.545943 5.029468 3.547609 3.687524 3.415773 4.734155 5.426454 1.017775 3.238671 4.332781 4.613142 5.249078 4.467220 5.603181 5.310894 3.856097 6.361058 5.253291 6.735898 6.894670 7.162654 5.827461 4.967951 6.249305 4.652476 7.170431 6.552093 7.536865 1.450943 2.507471 2.071730 2.083613 2.711511 3.697772 4.428953 2.857950 0.000000 5.595415 4.891298 5.145784 4.209140 4.593479 4.580930 5.418276 6.144789 2.020855 4.442955 5.632514 5.822631 6.484176 5.873013 6.880203 6.384879 4.986082 7.481094 6.587859 8.070212 7.954298 8.312717 6.828657 6.383622 7.567441 5.890634 8.435024 7.944768 8.879720 2.442322 3.026309 3.363901 2.714907 3.277372 4.352211 4.910036 2.821966 1.454289 0.000000 4.611354 3.947511 4.073800 3.660028 4.212457 4.548221 4.737035 5.508912 2.644957 4.957092 6.291877 6.776000 7.012925 6.495407 7.921259 7.317349 6.083637 8.675246 7.654316 8.968069 9.099553 9.532161 8.119644 7.288025 8.657943 7.078638 9.298779 8.700948 9.838267 3.753002 4.435481 4.495351 4.055406 4.481285 5.793474 6.349079 4.265114 2.426279 1.507841 0.000000 6.267116 5.724593 6.040130 5.083796 5.270667 5.180730 5.996902 6.588879 2.918995 5.281172 6.358226 6.425669 7.286658 6.496330 7.321833 7.052740 5.510927 7.837071 6.856970 8.586632 8.406473 8.582830 7.102930 6.701028 7.756078 6.051950 9.038329 8.497403 9.308950 2.651992 3.316087 3.636326 2.461101 3.866746 4.458539 5.036076 2.952057 2.080602 1.094430 2.138617 0.000000 6.324806 5.454528 5.538529 4.775942 5.361678 5.352501 6.261223 7.066922 2.415131 4.633744 5.802968 5.818486 6.595309 6.225320 6.965873 6.213525 4.941727 7.401948 6.867304 8.197029 7.762318 8.294801 6.690595 6.800502 7.862385 6.143277 8.446071 8.186339 9.031727 2.794319 2.786360 3.782076 3.183641 2.888611 4.164004 4.522607 2.319502 2.149881 1.100773 2.128002 1.758307 0.000000 5.597141 4.967731 4.874646 4.920409 5.546883 5.948254 5.913584 6.645382 3.937086 6.264805 7.604773 7.982021 8.309481 7.868990 9.146286 8.447093 7.222432 9.779912 8.901117 10.254248 10.173893 10.648473 9.137208 8.607158 9.892526 8.246001 10.548399 10.045551 11.119962 4.809314 5.269311 5.687622 4.954906 5.367826 6.623705 7.061342 4.822149 3.655420 2.370959 1.420556 2.607517 2.577137 0.000000 4.102650 3.202566 3.176638 2.966510 3.823969 4.289924 4.403812 5.316878 2.467986 4.468938 5.869790 6.488229 6.457203 6.169848 7.750490 6.937315 5.921454 8.567361 7.653950 8.685189 8.887361 9.482094 8.104969 7.250998 8.700615 7.196118 8.917441 8.380440 9.623445 4.070581 4.623079 4.676553 4.617478 4.404355 6.015179 6.527038 4.578497 2.685409 2.143020 1.097624 3.048786 2.479901 2.079555 0.000000 4.013109 3.646626 3.985281 3.455056 3.713153 4.097457 4.027682 4.670106 2.987544 5.166207 6.450442 7.069558 7.192256 6.474828 8.104790 7.728849 6.434852 8.978196 7.677147 9.087199 9.487140 9.767695 8.479413 7.190046 8.637171 7.149580 9.513302 8.717568 9.917843 3.999546 4.983978 4.588437 4.174014 5.123960 6.248390 6.917260 4.947201 2.653669 2.147551 1.097653 2.492879 3.046556 2.085519 1.766899 0.000000 5.302897 4.740294 4.528735 4.956111 5.641483 6.197265 5.814726 6.539317 4.526344 6.734150 8.114612 8.623267 8.747774 8.360933 9.824353 9.077477 7.933819 10.533476 9.595845 10.857858 10.902957 11.415260 9.941436 9.228139 10.599084 9.001114 11.132472 10.580968 11.752139 5.614608 6.131486 6.421275 5.799909 6.148920 7.505620 7.954700 5.736512 4.355944 3.207026 1.944677 3.499309 3.449674 0.962521 2.301709 2.336867 0.000000 3.196128 2.125083 2.532331 1.027555 2.142652 2.548861 3.175272 4.205197 2.304797 2.526918 3.852401 4.941791 4.188455 4.111042 6.203436 5.399216 4.811106 7.311033 6.292645 6.771521 7.545556 8.208129 7.182126 5.703790 7.335169 6.211029 6.944139 6.276199 7.770174 4.229287 4.863606 4.194946 5.111511 4.320701 5.985148 6.575779 5.380512 3.151258 3.829134 3.510618 4.812597 4.202190 4.768938 2.711103 3.603375 4.929819 0.000000 5.677346 4.603026 4.795689 3.484324 4.186771 3.983688 5.456245 6.377675 2.658714 1.404106 2.403772 3.034622 2.641033 3.270429 4.515213 3.134692 3.030145 5.371459 5.115377 5.139206 5.370672 6.383032 5.289237 4.888765 6.170431 5.085941 5.057013 4.970277 6.196874 3.928230 3.833614 3.757146 5.019544 2.906110 4.659529 5.007955 4.530507 3.616519 4.463179 4.877458 5.437867 4.360666 6.018366 4.202712 5.337267 6.450923 2.525541 0.000000 6.794915 5.696682 5.794842 4.639420 5.336461 5.081514 6.596888 7.503573 3.774260 2.265674 2.633112 2.903290 2.543384 3.684772 4.370486 2.567300 3.111462 5.024450 5.297168 4.862824 4.783573 6.068449 5.041472 5.247430 6.282955 5.359818 4.534757 4.867879 5.922449 4.743382 4.320359 4.529269 5.829499 3.285185 4.908237 5.059414 5.008311 4.673245 5.461831 5.972779 6.406575 5.189377 7.019423 5.289655 6.513573 7.472283 3.690772 1.234756 0.000000 4.979065 3.791179 3.828760 2.858515 3.853551 3.933539 4.992339 5.999060 2.230840 2.197598 3.487562 4.158253 3.783421 4.184413 5.620127 4.322500 3.948604 6.456168 6.042548 6.323269 6.511659 7.467210 6.247147 5.746266 7.121978 5.879765 6.295666 6.097337 7.367137 3.953345 3.984287 4.057466 4.989506 3.138972 5.097836 5.467628 4.448669 3.229338 3.765279 3.898925 4.828391 3.656380 4.965107 3.094213 4.438050 5.315531 1.831890 1.250207 2.253823 0.000000 C13H28N4O5 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 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.468,-2.6323,-.7204;3.9357,-2.0623,.3427;4.4359,-1.8876,1.2825;2.6527,-1.7019,.1358;2.3361,-2.0554,-1.1457;1.3614,-1.8694,-1.5643;3.4654,-2.6293,-1.6578;3.6127,-3.041,-2.644;1.1272,.7707,.0513;-.4643,-.9981,.5885;-1.7703,-1.5011,.356;-2.8224,-.4125,.4862;-1.9836,-2.3277,1.0363;-1.7354,-1.904,-.6567;-3.9957,-.5677,-.4582;-3.2473,-.3867,1.4857;-2.396,.5654,.2668;-5.0214,.4496,-.0796;-3.583,-.3194,-1.8713;-4.5917,-1.9297,-.3328;-5.3582,.2458,.9325;-5.8531,.3787,-.7746;-4.5679,1.4353,-.1342;-2.8251,-1.0384,-2.1642;-4.4565,-.4318,-2.5067;-3.1936,.6922,-1.9438;-4.8401,-2.1048,.7103;-3.8761,-2.6688,-.6802;-5.4879,-1.9714,-.9448;-.0854,1.9427,-1.0523;-.8151,2.6584,.0668;-.7018,1.0981,-1.3775;.0005,2.6129,-1.913;-.8067,2.0349,.9737;-2.1474,2.9008,-.3731;-2.5938,3.4272,.2988;-.3211,3.6021,.3206;1.2308,1.4358,-.7121;2.1817,2.4576,-.3039;3.5415,1.8412,-.093;2.2416,3.2141,-1.0925;1.8963,2.9892,.6168;4.4461,2.8784,.2591;3.4862,1.088,.7034;3.8659,1.3251,-1.0058;5.3026,2.4757,.4339;2.0451,-1.2064,.8;-.1514,-.6375,1.909;-1.0426,-.7119,2.7604;1.0409,-.2777,2.0185; 0.3370254 0.1557340 0.1289748 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= 947 947 947 947 947 MxSgAt= 50 MxSgA2= 50. 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= 943 943 943 943 943 MxSgAt= 50 MxSgA2= 50. 1 -9.28624490e+00 1.96534377e+00 -4.06435301e+00 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 7 6 1 7 6 1 6 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 6 1 1 1 8 1 1 7 6 6 1 1 8 1 1 1 1 6 8 8 -0.007006230 -0.003608275 -0.000029830 0.017587257 0.004552726 -0.004225261 0.003431120 0.000074182 0.007305693 0.428170392 0.187324150 0.178291629 0.004626429 -0.000173316 0.005869715 0.000064176 -0.000009581 -0.000084076 -0.002435535 -0.000536081 0.002638956 -0.000708638 0.000183267 0.000436857 0.004723400 -0.006932892 0.004033521 0.028779559 -0.010335975 -0.018757939 -0.041140545 0.024952464 0.021452896 -0.007711483 -0.002730428 -0.003383404 0.005064179 -0.006841221 -0.002867739 0.009487309 -0.001909241 -0.013517161 0.005123897 0.000473322 0.000623300 0.000765721 -0.000710344 0.000756618 0.000259656 0.000194120 -0.000362173 0.000100149 -0.000681839 -0.001775515 0.000110535 -0.001065274 0.000836888 0.000205939 0.001075620 -0.000522735 0.000030694 -0.000034780 -0.000097319 0.000850866 0.000122223 0.000287569 -0.000076793 0.000060020 0.000069504 0.000030740 0.000104364 0.000596710 0.000520152 0.000109307 -0.000065632 -0.000043786 0.000030605 0.000030822 -0.000061293 -0.000022151 0.000012912 -0.000287004 0.000425965 0.000402620 0.000316580 -0.000207580 -0.000104575 -0.001495887 -0.000796029 0.000471235 -0.000228186 -0.000322427 0.000202242 -0.000170898 -0.000055311 0.000274679 0.000316309 0.000553733 -0.000182803 -0.000033162 -0.000248933 -0.000505426 0.000630786 0.000602271 0.000075004 -0.000037502 -0.000105088 -0.000061511 0.000002831 0.000301504 -0.000068215 -0.002328506 0.003530285 -0.002549290 0.001582423 -0.000502973 -0.001530781 0.000637772 -0.000130609 0.000053783 -0.000507555 0.000641773 0.000092124 -0.000173312 0.000143157 0.000489827 -0.000575507 0.000247502 0.000191462 0.000042648 0.000086499 -0.000157552 -0.000033443 0.000059881 -0.000035632 -0.000088212 0.000038274 -0.000029038 -0.404064955 -0.181081880 -0.155518482 -0.000408757 0.043591030 -0.064030247 -0.010363736 -0.020752193 0.031774375 -0.033480592 -0.029683821 0.013191396 0.428170392 0.056884726 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1107.65866528678 -1107.65866815291 -0.000002866124 -1107.65866811049 0.000000042416 -1107.65866815476 -0.000000044264 -1107.65866817659 -0.000000021837 -1107.65866813581 0.000000040778 -1107.65866810630 0.000000029513 -1107.65866818831 -0.000000082012 -1107.65866819 8 1.103119912368e+03 -6.642692749185e+03 2.405384510333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 128 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) PT473012.600S 2025-04-10T18:48:59.000 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.723355 0.384396 0.154060 -0.213806 -0.086950 0.137580 0.077634 0.104668 0.158936 -0.480166 0.028123 -0.198632 0.124005 0.141486 0.175427 0.139065 0.136106 -0.132141 -0.209924 -0.172200 0.127144 0.123509 0.123756 0.140179 0.138204 0.127999 0.133653 0.132154 0.127330 0.085957 0.127250 0.061843 0.051656 0.051497 -0.632908 0.371811 0.063348 -0.491747 0.141374 0.145279 0.046104 0.032372 -0.642761 0.037853 0.031970 0.370415 0.102976 0.838065 -0.772311 -0.738284 -0.00000 -18.98481 -18.96697 -18.96073 -18.91933 -18.91796 -14.30786 -14.20639 -14.15129 -14.14934 -10.17213 -10.10499 -10.09852 -10.09427 -10.09311 -10.09294 -10.08530 -10.08426 -10.08244 -10.06165 -10.06108 -10.05921 -10.04944 -1.05979 -0.99448 -0.99022 -0.98603 -0.96899 -0.96722 -0.93850 -0.86632 -0.82547 -0.73985 -0.71275 -0.70981 -0.70814 -0.69443 -0.66014 -0.64339 -0.58349 -0.57353 -0.56021 -0.55110 -0.54215 -0.51703 -0.51059 -0.49617 -0.48845 -0.48077 -0.47502 -0.47250 -0.44536 -0.44404 -0.42685 -0.42391 -0.41718 -0.40615 -0.39980 -0.39732 -0.39410 -0.39060 -0.38764 -0.38404 -0.38128 -0.37698 -0.36984 -0.36634 -0.36540 -0.36415 -0.35988 -0.35623 -0.34867 -0.34525 -0.32709 -0.31346 -0.30841 -0.30778 -0.29617 -0.25866 -0.25482 -0.25175 -0.24412 -0.24117 -0.23935 -0.23565 -0.21556 -0.20471 -0.19212 0.00693 0.02384 0.03381 0.03513 0.04500 0.04908 0.05632 0.05870 0.06463 0.06772 0.07489 0.07665 0.07967 0.08578 0.08904 0.09481 0.09690 0.10218 0.10487 0.11294 0.11467 0.11644 0.12461 0.12778 0.13018 0.13248 0.13854 0.14243 0.14731 0.14814 0.15040 0.15354 0.16139 0.16422 0.16531 0.17312 0.18057 0.18469 0.18871 0.19339 0.19628 0.20120 0.20649 0.21105 0.21739 0.22106 0.22887 0.23225 0.23661 0.24105 0.24445 0.24962 0.25603 0.25722 0.26064 0.26689 0.27090 0.27455 0.27696 0.28293 0.28733 0.29062 0.29273 0.29661 0.30079 0.31304 0.31543 0.31953 0.32598 0.33300 0.33984 0.34202 0.34581 0.34781 0.35387 0.35453 0.36120 0.36410 0.36677 0.36825 0.37342 0.37875 0.37922 0.38260 0.38969 0.39907 0.40122 0.40611 0.40892 0.41391 0.41596 0.41719 0.42240 0.42441 0.42895 0.42993 0.43218 0.43386 0.43562 0.43732 0.44139 0.44534 0.44972 0.45154 0.45668 0.46028 0.46496 0.46766 0.47174 0.47339 0.47996 0.48251 0.48506 0.49305 0.49787 0.50247 0.50913 0.51269 0.51392 0.52005 0.53058 0.53244 0.53907 0.53955 0.54393 0.55295 0.55642 0.56146 0.56840 0.57151 0.57601 0.58059 0.59830 0.60632 0.60679 0.61695 0.61967 0.62299 0.62891 0.63091 0.63870 0.65252 0.65723 0.66424 0.67260 0.67656 0.67928 0.68338 0.69420 0.69618 0.70225 0.70880 0.71646 0.72251 0.72706 0.74060 0.74554 0.75485 0.76489 0.76575 0.77002 0.78667 0.79193 0.79531 0.79912 0.80588 0.81537 0.82384 0.83082 0.83555 0.84258 0.84416 0.84886 0.86161 0.86431 0.87227 0.87425 0.88552 0.89157 0.89931 0.90520 0.91721 0.92547 0.93040 0.93490 0.94600 0.95192 0.96094 0.97449 0.97721 0.98492 0.99555 0.99964 1.00399 1.00548 1.01905 1.03157 1.03760 1.04552 1.05012 1.05389 1.05989 1.07419 1.07925 1.08464 1.08710 1.09796 1.11055 1.12011 1.12922 1.13725 1.13873 1.14663 1.15907 1.16384 1.17844 1.18056 1.18693 1.20652 1.21320 1.22140 1.23493 1.24149 1.24728 1.25643 1.26434 1.28240 1.29796 1.30621 1.31736 1.32445 1.34020 1.35144 1.35881 1.37575 1.38273 1.39207 1.40239 1.40457 1.41543 1.42260 1.43338 1.43896 1.45766 1.46205 1.46969 1.48400 1.48480 1.48759 1.49624 1.50326 1.50848 1.51649 1.51966 1.52287 1.52565 1.53089 1.53704 1.53920 1.54736 1.55065 1.56111 1.56359 1.56930 1.57157 1.57468 1.57708 1.58107 1.58596 1.58721 1.59509 1.59598 1.60008 1.60982 1.61478 1.62667 1.62929 1.63773 1.64419 1.65057 1.65248 1.65646 1.66910 1.67195 1.68129 1.68241 1.69026 1.71111 1.72272 1.73481 1.74164 1.75213 1.75711 1.75858 1.76917 1.78254 1.78849 1.79192 1.79576 1.80948 1.81636 1.82424 1.83136 1.84455 1.84801 1.85816 1.87195 1.87318 1.88326 1.88910 1.89755 1.90015 1.92066 1.93156 1.93510 1.93991 1.94446 1.95016 1.95722 1.96746 1.97004 1.99187 1.99240 1.99627 2.00490 2.00970 2.01224 2.01741 2.03362 2.04699 2.05144 2.05903 2.06365 2.07028 2.08828 2.09280 2.10749 2.11323 2.11927 2.13108 2.13870 2.14550 2.15541 2.16306 2.16904 2.18076 2.18709 2.20514 2.21412 2.21816 2.23221 2.23800 2.24150 2.25511 2.25707 2.26542 2.26935 2.27609 2.27849 2.28284 2.28684 2.28897 2.30006 2.30544 2.31436 2.32063 2.32660 2.33394 2.34767 2.35032 2.36487 2.37258 2.38222 2.39277 2.40141 2.40369 2.41086 2.41914 2.42274 2.42833 2.43207 2.44142 2.44597 2.45288 2.45925 2.46580 2.48264 2.49015 2.49241 2.50455 2.50821 2.51542 2.52795 2.52864 2.53096 2.53166 2.54638 2.54976 2.56117 2.57079 2.59237 2.59554 2.59878 2.60397 2.62155 2.62496 2.63563 2.64312 2.64796 2.65218 2.65586 2.66012 2.67085 2.67600 2.68071 2.69071 2.70195 2.70713 2.71627 2.72297 2.72452 2.73377 2.74187 2.75401 2.76614 2.77117 2.77791 2.78964 2.79953 2.80448 2.80536 2.81415 2.81858 2.82407 2.82918 2.83778 2.85115 2.85609 2.86673 2.86981 2.88349 2.89812 2.89952 2.90744 2.90845 2.90953 2.91279 2.92612 2.92794 2.93443 2.93767 2.94245 2.95000 2.96221 2.96848 2.97434 2.98325 2.99340 3.00483 3.01678 3.02350 3.02535 3.03162 3.04462 3.05140 3.05762 3.07923 3.08613 3.09242 3.09838 3.10129 3.11121 3.11778 3.12661 3.13374 3.13839 3.14168 3.14801 3.15216 3.15866 3.17163 3.17464 3.18145 3.19329 3.20033 3.20993 3.21309 3.22093 3.22357 3.23213 3.24686 3.25780 3.26549 3.27020 3.27838 3.29010 3.29863 3.30259 3.31481 3.32202 3.33078 3.34293 3.34652 3.35286 3.35660 3.36360 3.36811 3.37510 3.38067 3.38649 3.39351 3.40434 3.40811 3.41436 3.42085 3.42897 3.43593 3.43743 3.44172 3.44666 3.44983 3.45668 3.46758 3.47260 3.48450 3.48866 3.49465 3.49912 3.50048 3.51170 3.52523 3.53570 3.54193 3.54353 3.54971 3.55728 3.56227 3.56821 3.57589 3.57745 3.59183 3.59641 3.59793 3.60671 3.61692 3.63578 3.63953 3.64591 3.65790 3.66817 3.67430 3.68851 3.69089 3.69947 3.70232 3.71085 3.72447 3.72984 3.74909 3.75359 3.76511 3.78762 3.80700 3.80856 3.83178 3.84509 3.85037 3.85747 3.87660 3.89136 3.90414 3.90687 3.92936 3.93881 3.94596 3.95303 3.96093 3.98584 3.99925 4.01194 4.02251 4.03467 4.04887 4.06005 4.06771 4.09514 4.10394 4.10675 4.12976 4.15078 4.15904 4.16831 4.17727 4.18316 4.19265 4.19776 4.21254 4.22878 4.24857 4.25483 4.26687 4.29840 4.31350 4.33102 4.33939 4.35266 4.35721 4.36034 4.38743 4.38961 4.39828 4.40548 4.43500 4.45761 4.46873 4.47817 4.49413 4.51067 4.52751 4.54301 4.57715 4.59040 4.60515 4.62758 4.64582 4.70110 4.71407 4.72042 4.73737 4.75937 4.78383 4.79374 4.87442 4.88458 4.89196 4.91498 4.92627 4.92806 4.97141 4.99340 5.02341 5.03273 5.05019 5.17360 5.18563 5.19449 5.22335 5.25088 5.27284 5.28502 5.30375 5.31253 5.31728 5.32461 5.32656 5.32969 5.34332 5.34733 5.35901 5.36186 5.37077 5.37531 5.39619 5.40093 5.40527 5.41248 5.42316 5.43529 5.44042 5.44743 5.48184 5.48868 5.50724 5.51115 5.52418 5.52679 5.55653 5.57326 5.57657 5.59567 5.59940 5.60291 5.62165 5.65897 5.67056 5.68709 5.71622 5.72206 5.77311 5.77977 5.80101 5.80441 5.84599 5.85731 5.86119 5.87973 5.88994 5.90722 5.95780 5.99005 6.02273 6.04917 6.06179 6.06549 6.09811 6.11508 6.14041 6.18793 6.33175 6.35007 6.35098 6.40916 6.41810 6.51592 6.56748 6.57469 6.58253 6.58992 6.60378 6.67468 6.74437 6.84198 6.84415 6.85898 6.86942 6.87307 6.88819 6.97356 7.03521 7.07608 7.11416 7.12939 7.15233 7.16325 7.31272 7.32183 7.32679 7.40024 7.43259 7.62798 7.67427 22.49545 22.50022 22.53264 22.53717 22.55804 22.60160 22.65107 22.67911 22.69766 22.72838 22.95052 22.96215 23.74032 32.37422 32.58563 32.64058 32.72128 43.99303 44.06425 44.13058 44.16275 44.44101 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.719605 0.340540 0.137838 -0.378156 -0.031076 0.138544 0.063761 0.108240 0.102380 -0.489182 0.114407 -0.088717 0.087381 0.097073 0.136216 0.131322 0.042408 -0.137681 -0.176739 -0.153005 0.125489 0.123045 0.124942 0.132280 0.132011 0.126145 0.133240 0.127480 0.125951 0.059006 0.148011 0.071269 0.053562 0.058063 -0.627265 0.371599 0.068258 -0.465076 0.137999 0.141894 0.043725 0.033589 -0.641011 0.038287 0.031883 0.369512 0.282101 0.877145 -0.751939 -0.777145 -0.00000 -9.76024517e+00 3.68636300e-01 -2.83782911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -24.8081 0.9370 -7.2130 25.8524 -82.0436 -141.1810 -153.9185 21.4948 18.9066 7.6739 43.6707 -15.4666 -28.2042 21.4948 18.9066 7.6739 -507.5606 35.4820 -80.9796 -152.7555 46.2358 18.3014 -22.0197 4.3232 18.4517 -40.8034 -5934.6090 -3041.6221 -1371.4015 778.3601 472.1699 84.8707 17.9737 94.5457 54.5966 -1987.2536 -1336.8542 -665.4737 -20.1910 7.2905 -1.1902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1107.6586682 1.677E-9 2.785E-5 30.0052419,-9.6966496,-20.3085923,-18.4177819,-14.1605407,7.4469121 C01 [X(C13H28N4O5)] -9.8061126 0.2222115 2.6911578 0.000009225 -0.000000580 0.000001732 -0.000015570 0.000004745 -0.000017529 0.000013440 -0.000004132 -0.000003809 -0.000027512 -0.000144642 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0.000005676 -0.000000455 0.000003330 0.000000946 0.000002101 0.000003111 0.000002060 -0.000000811 -0.000000148 0.000001788 -0.000002703 0.000009953 0.000000798 0.000000579 -0.000002683 0.000004428 -0.000002194 -0.000000074 0.000001894 -0.000000679 0.000007058 -0.000006027 0.000002094 -0.000006811 -0.000001530 0.000002941 -0.000005071 0.000004131 -0.000001678 0.000001466 -0.000000360 -0.000000558 -0.000000754 -0.000000886 -0.000004643 0.000002469 -0.000012712 -0.000006510 0.000004343 -0.000006619 0.000002759 0.000001616 -0.000005180 0.000001752 -0.000002839 0.000004893 0.000041528 0.000206447 -0.000159603 -0.000014021 -0.000007281 -0.000007586 0.000005189 -0.000002448 -0.000000282 -0.000027830 -0.000064308 0.000065454 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7143,2.3363,.7063;4.1557,1.9,-.4055;4.6563,1.7601,-1.3509;2.8439,1.6327,-.2427;2.5348,1.9074,1.0598;1.5409,1.7705,1.4511;3.6984,2.3418,1.6293;3.8616,2.6592,2.6473;1.1183,-.7024,-.3768;-.3121,1.2307,-.7854;-1.576,1.8209,-.5271;-2.7119,.8381,-.7571;-1.7083,2.7143,-1.1399;-1.526,2.1368,.5155;-3.8849,1.0145,.184;-3.1197,.9282,-1.76;-2.3715,-.1866,-.6134;-4.9841,.1202,-.2876;-3.5191,.6199,1.5766;-4.3642,2.4272,.1635;-5.285,.4321,-1.2833;-5.8193,.2044,.4017;-4.6145,-.9012,-.3085;-2.7098,1.2471,1.9354;-4.3915,.7535,2.2094;-3.2159,-.4233,1.5706;-4.5788,2.7057,-.8645;-3.5964,3.0736,.5778;-5.2646,2.4944,.767;-.2061,-1.8538,.6143;-.9724,-2.4137,-.5674;-.7564,-.9894,1.0005;-.191,-2.5958,1.4184;-.8965,-1.7222,-1.4203;-2.3277,-2.5784,-.1633;-2.804,-3.0099,-.8807;-.5534,-3.372,-.8918;1.1533,-1.433,.331;2.0237,-2.4947,-.1487;3.4332,-1.9792,-.2937;2.0071,-3.3145,.5762;1.7118,-2.9248,-1.1128;4.2553,-3.0568,-.7192;3.4544,-1.1624,-1.0267;3.7829,-1.567,.6616;5.1451,-2.7144,-.8513;2.2093,1.2447,-.9517;-.0067,.9524,-2.1274;-.8735,1.1692,-2.9796;1.1537,.5042,-2.2528; Gaussian 16 GINC-C0017 OSASU81 Checking optimization ES64L-G16RevC.02 144 C1[X(C13H28N4O5)] 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 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7143,2.3363,.7063;4.1557,1.9,-.4055;4.6563,1.7601,-1.3509;2.8439,1.6327,-.2427;2.5348,1.9074,1.0598;1.5409,1.7705,1.4511;3.6984,2.3418,1.6293;3.8616,2.6592,2.6473;1.1183,-.7024,-.3768;-.3121,1.2307,-.7854;-1.576,1.8209,-.5271;-2.7119,.8381,-.7571;-1.7083,2.7143,-1.1399;-1.526,2.1368,.5155;-3.8849,1.0145,.184;-3.1197,.9282,-1.76;-2.3715,-.1866,-.6134;-4.9841,.1202,-.2876;-3.5191,.6199,1.5766;-4.3642,2.4272,.1635;-5.285,.4321,-1.2833;-5.8193,.2044,.4017;-4.6145,-.9012,-.3085;-2.7098,1.2471,1.9354;-4.3915,.7535,2.2094;-3.2159,-.4233,1.5706;-4.5788,2.7057,-.8645;-3.5964,3.0736,.5778;-5.2646,2.4944,.767;-.2061,-1.8538,.6143;-.9724,-2.4137,-.5674;-.7564,-.9894,1.0005;-.191,-2.5958,1.4184;-.8965,-1.7222,-1.4203;-2.3277,-2.5784,-.1633;-2.804,-3.0099,-.8807;-.5534,-3.372,-.8918;1.1533,-1.433,.331;2.0237,-2.4947,-.1487;3.4332,-1.9792,-.2937;2.0071,-3.3144,.5762;1.7118,-2.9248,-1.1128;4.2553,-3.0568,-.7192;3.4544,-1.1624,-1.0267;3.7829,-1.567,.6616;5.1451,-2.7144,-.8513;2.2093,1.2447,-.9517;-.0067,.9524,-2.1274;-.8735,1.1692,-2.9796;1.1537,.5042,-2.2528; 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 14 12 1 14 12 1 12 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 12 1 1 1 16 1 1 14 12 12 1 1 16 1 1 1 1 12 16 16 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 1 2 0 0 1 1 0 1 1 1 1 0 0 0 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 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 1 1 2 2 3 4 4 5 5 7 9 9 10 10 10 11 11 11 12 12 12 15 15 15 18 18 18 19 19 19 20 20 20 30 30 30 30 31 31 31 35 38 39 39 39 40 40 40 43 47 48 48 2 7 3 4 50 5 47 6 7 8 10 38 11 47 48 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 38 34 35 37 36 39 40 41 42 43 44 45 46 50 49 50 1.3185 1.3726 1.0789 1.3486 3.8288 1.3665 1.0276 1.077 1.3664 1.0788 2.4393 1.0178 1.4187 2.5269 1.4041 1.5195 1.0915 1.0905 1.5142 1.0864 1.0892 1.4934 1.4929 1.4919 1.086 1.0862 1.0864 1.0849 1.086 1.0864 1.0865 1.0858 1.086 1.5156 1.0951 1.0942 1.4509 1.1006 1.4238 1.0951 0.9632 1.4543 1.5078 1.0944 1.1008 1.4206 1.0976 1.0977 0.9625 1.8319 1.2348 1.2502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 4 4 6 1 1 5 10 9 9 9 11 11 47 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 31 31 31 32 32 33 30 30 30 34 34 35 31 9 9 30 38 38 38 40 40 41 39 39 39 43 43 44 40 4 10 10 10 49 3 3 47 1 2 2 2 3 4 4 4 5 5 5 7 7 7 9 10 10 10 10 10 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 30 30 30 30 30 31 31 31 31 31 31 35 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 43 47 47 48 48 48 50 50 50 7 3 4 4 50 5 47 47 6 7 7 5 8 8 38 11 47 48 47 48 48 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 32 33 38 33 38 38 34 35 37 35 37 37 36 30 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 50 50 49 50 50 47 48 48 104.7607 125.8164 112.0792 122.1043 79.8892 107.1706 126.3138 126.433 121.9741 105.5801 132.4457 110.4085 121.5868 128.0046 134.869 145.2482 55.2693 82.8475 153.9828 116.7641 73.8108 111.6746 110.258 104.7007 110.7213 111.4946 107.77 114.1842 111.5093 110.7855 105.8573 105.6485 108.4903 107.711 111.0432 110.529 108.4554 109.0395 109.989 108.7513 108.6153 108.5819 110.2783 110.2768 110.2859 109.783 108.3135 108.4895 109.5943 110.4081 110.2148 108.6109 109.3453 108.4991 110.3738 110.2532 109.7201 108.2084 109.2346 115.3809 106.441 108.1061 109.0959 109.7094 107.6248 111.1525 110.9942 107.0833 110.3049 108.1326 108.1651 108.3719 114.4204 109.9764 108.6162 113.8647 109.5112 108.3143 106.4467 108.0854 109.6698 110.0258 110.69 111.1768 107.1942 107.8303 176.9543 57.9587 118.1736 111.6435 130.1828 34.1967 135.057 108.5807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A95 A96 4 4 47 47 10 10 50 50 -1 -2 234.913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.1626 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 7 7 2 2 1 4 1 1 3 3 2 2 2 2 47 47 2 5 4 4 6 6 38 38 38 10 10 9 9 9 47 47 47 48 48 48 9 11 48 9 9 11 11 47 47 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 32 32 32 33 33 33 38 38 38 31 31 32 32 33 33 30 34 37 9 9 9 30 30 30 38 38 38 41 41 41 42 42 42 39 44 45 4 4 10 10 10 10 49 49 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 47 47 47 47 48 48 48 48 2 2 7 7 3 3 4 4 4 4 50 50 5 5 5 5 47 47 7 7 7 7 10 10 10 38 38 11 11 11 11 11 11 11 11 11 47 47 47 48 48 48 48 48 48 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 31 31 31 31 31 31 31 31 38 38 38 38 38 38 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 43 43 43 50 50 50 50 50 50 50 50 3 4 5 8 50 50 5 47 5 47 47 48 6 7 6 7 50 50 1 8 1 8 11 47 48 30 39 12 13 14 12 13 14 12 13 14 50 50 50 49 50 49 50 49 50 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 34 35 37 34 35 37 34 35 37 9 39 9 39 9 39 36 36 36 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 46 46 3 48 3 48 3 47 3 47 -179.7452 0.2018 -0.0233 -179.8904 177.427 -2.515 -0.3039 -177.159 179.6453 2.7903 2.882 50.6604 -179.6539 0.2687 -2.8037 177.1189 31.6059 -144.6586 -0.1547 179.7016 179.7563 -0.3874 -21.0192 135.7745 -148.9944 41.182 165.7547 -48.309 -171.8498 72.4819 179.2761 55.7352 -59.9331 70.5286 -53.0123 -168.6806 76.2405 -134.5611 -16.2526 146.0113 -33.8812 -3.7734 176.3341 -158.1458 21.9616 145.7325 -94.3378 26.6065 -90.989 28.9406 149.8849 28.9889 148.9185 -90.1372 172.0513 -69.3334 53.022 48.9999 167.6152 -70.0295 -65.9578 52.6575 175.0128 -62.2841 177.6788 57.7315 177.4541 57.4171 -62.5302 57.6921 -62.3449 177.7078 60.9449 -179.4213 -59.787 179.1105 -61.2557 58.3786 -61.7231 57.9107 177.545 54.3663 -66.1352 174.2236 -63.8544 175.644 56.0028 177.337 56.8355 -62.8058 70.8538 -50.0182 -170.9043 -173.6573 65.4707 -55.4155 -50.3559 -171.2278 67.886 60.0931 -60.7898 -61.1719 177.9452 -176.5322 62.5849 -174.8066 65.1316 -53.3898 64.2248 -175.9445 -57.539 -175.0067 -55.1759 63.2296 178.0483 -61.1919 56.4807 58.763 179.5227 -62.8047 -56.9385 63.8213 -178.5061 177.3325 57.2108 -61.8139 -31.7646 -178.2676 165.0728 18.5698 -57.5579 -31.5112 122.5661 148.6129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00082 0.00110 0.00171 0.00204 0.00209 0.00220 0.00236 0.00259 0.00297 0.00357 0.00408 0.00430 0.00455 0.00489 0.00534 0.00628 0.00733 0.00762 0.00900 0.01088 0.01140 0.01459 0.01525 0.01607 0.02480 0.02521 0.02767 0.03438 0.03720 0.03873 0.04077 0.04195 0.04434 0.04469 0.04497 0.04559 0.04580 0.04598 0.04605 0.04624 0.04653 0.04704 0.04808 0.04848 0.05019 0.05116 0.05162 0.05315 0.05651 0.05793 0.06143 0.06242 0.06466 0.07149 0.07652 0.07844 0.08016 0.08389 0.09730 0.09813 0.09913 0.09980 0.10902 0.10975 0.11639 0.12034 0.12391 0.12550 0.12690 0.13177 0.13683 0.13743 0.14375 0.14548 0.14664 0.15381 0.15719 0.16259 0.17117 0.17179 0.17438 0.17762 0.18088 0.18457 0.19405 0.19610 0.21010 0.21868 0.23723 0.23809 0.24356 0.25224 0.25305 0.27083 0.27960 0.29440 0.30000 0.30318 0.30530 0.30721 0.30808 0.31379 0.31562 0.32094 0.32164 0.32405 0.33000 0.33152 0.33265 0.33778 0.33970 0.34870 0.34906 0.35068 0.35307 0.35337 0.35347 0.35371 0.35440 0.35462 0.35540 0.35543 0.35667 0.35938 0.36023 0.36191 0.36826 0.37174 0.37411 0.37486 0.38802 0.39546 0.39829 0.40157 0.43903 0.44392 0.46442 0.50010 0.51965 0.52293 0.56454 0.62221 0.75969 Angle between NR and scaled steps= 0.87 degrees. Angle between quadratic step and forces= 83.57 degrees. 1 2 3 4 0.00213829 0.00024440 0.00000173 0.00000000 0.00082376 0.00002787 0.00002787 0.00002787 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 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 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 2.49162 2.59378 2.03876 2.54852 7.23531 2.58229 1.94180 2.03516 2.58210 2.03861 4.60960 1.92332 2.68087 4.77518 2.65338 2.87150 2.06268 2.06072 2.86140 2.05296 2.05832 2.82215 2.82126 2.81935 2.05219 2.05257 2.05305 2.05021 2.05226 2.05302 2.05312 2.05190 2.05229 2.86405 2.06942 2.06783 2.74189 2.07978 2.69055 2.06936 1.82027 2.74821 2.84941 2.06817 2.08016 2.68446 2.07421 2.07426 1.81890 3.46177 2.33335 2.36255 1.82842 2.19591 1.95615 2.13112 1.39433 1.87048 2.20459 2.20667 2.12885 1.84272 2.31161 1.92699 2.12209 2.23410 2.35391 2.53506 0.96463 1.44596 2.68751 2.03792 1.28824 1.94909 1.92437 1.82737 1.93245 1.94595 1.88094 1.99289 1.94620 1.93357 1.84756 1.84391 1.89351 1.87991 1.93807 1.92909 1.89290 1.90310 1.91967 1.89807 1.89569 1.89511 1.92472 1.92469 1.92485 1.91608 1.89043 1.89350 1.91278 1.92698 1.92361 1.89562 1.90844 1.89367 1.92639 1.92428 1.91498 1.88859 1.90650 2.01378 1.85775 1.88681 1.90408 1.91479 1.87841 1.93998 1.93721 1.86896 1.92518 1.88727 1.88784 1.89145 1.99701 1.91945 1.89571 1.98731 1.91133 1.89044 1.85785 1.88645 1.91410 1.92031 1.93190 1.94040 1.87089 1.88199 3.08844 1.01157 2.06252 1.94855 2.27212 0.59684 2.35719 1.89509 4.10001 2.84772 -3.13715 0.00352 -0.00041 -3.13968 3.09669 -0.04389 -0.00530 -3.09201 3.13540 0.04870 0.05030 0.88419 -3.13555 0.00469 -0.04893 3.09131 0.55163 -2.52477 -0.00270 3.13638 3.13734 -0.00676 -0.36686 2.36971 -2.60044 0.71876 2.89297 -0.84315 -2.99935 1.26505 3.12896 0.97276 -1.04603 1.23096 -0.92524 -2.94403 1.33065 -2.34853 -0.28366 2.54838 -0.59134 -0.06586 3.07761 -2.76017 0.38330 2.54351 -1.64651 0.46437 -1.58806 0.50511 2.61599 0.50595 2.59912 -1.57319 3.00286 -1.21010 0.92541 0.85521 2.92544 -1.22224 -1.15118 0.91905 3.05455 -1.08706 3.10108 1.00760 3.09716 1.00212 -1.09136 1.00692 -1.08812 3.10159 1.06369 -3.13149 -1.04348 3.12607 -1.06911 1.01890 -1.07727 1.01073 3.09874 0.94887 -1.15428 3.04077 -1.11447 3.06557 0.97743 3.09511 0.99197 -1.09617 1.23663 -0.87298 -2.98284 -3.03089 1.14268 -0.96718 -0.87888 -2.98849 1.18483 1.04882 -1.06098 -1.06765 3.10573 -3.08107 1.09231 -3.05095 1.13676 -0.93183 1.12093 -3.07081 -1.00424 -3.05444 -0.96300 1.10356 3.10753 -1.06800 0.98577 1.02561 3.13326 -1.09615 -0.99376 1.11389 -3.11552 3.09504 0.99852 -1.07886 -0.55440 -3.11136 2.88106 0.32410 -1.00457 -0.54997 2.13918 2.59378 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00024 0.00003 0.00005 0.00004 0.00006 0.00008 0.00007 0.00011 0.00014 0.00013 0.00012 0.00013 0.00010 0.00006 0.00006 0.00003 0.00007 0.00007 0.00004 0.00034 0.00030 0.00032 0.00033 0.00030 0.00031 0.00036 0.00032 0.00034 0.00000 0.00001 0.00002 0.00006 0.00007 0.00008 0.00005 0.00006 0.00007 -0.00012 -0.00016 -0.00012 -0.00012 -0.00016 -0.00012 -0.00014 -0.00018 -0.00014 0.00121 0.00102 0.00113 0.00093 0.00116 0.00097 0.00096 0.00088 0.00092 -0.00035 -0.00028 -0.00026 -0.00009 -0.00003 -0.00000 0.00031 0.00027 0.00027 0.00028 0.00024 0.00024 0.00024 0.00020 0.00020 0.00200 0.00210 0.00206 -0.12990 -0.13486 0.00620 0.00124 0.00194 -0.00223 0.00191 -0.00227 0.00001 0.00002 0.00006 -0.00002 0.00493 -0.00002 -0.00010 -0.00001 0.00004 0.00000 -0.00100 -0.00001 -0.00002 0.00074 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 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-1.09610 1.23651 -0.87315 -2.98297 -3.03101 1.14252 -0.96730 -0.87901 -2.98867 1.18470 1.05003 -1.05997 -1.06653 3.10666 -3.07991 1.09328 -3.04999 1.13764 -0.93091 1.12059 -3.07109 -1.00450 -3.05453 -0.96303 1.10356 3.10784 -1.06773 0.98604 1.02589 3.13350 -1.09591 -0.99352 1.11410 -3.11531 3.09703 1.00061 -1.07679 -0.68429 3.03702 2.88725 0.32538 -1.00252 -0.55225 2.14119 2.59146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.017956 0.002197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.895137e-06 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 960 A 850 A 850 1346 960 87 87 2026.5267661288 50 50 50 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 0.000000 1.318510 0.000000 2.137118 1.078864 0.000000 2.212244 1.348618 2.128203 0.000000 2.249213 2.184986 3.214580 1.366491 0.000000 3.308392 3.209508 4.190129 2.141430 1.076958 0.000000 1.372572 2.131808 3.183909 2.176534 1.366389 2.239000 0.000000 2.144503 3.159514 4.174379 3.231349 2.201364 2.758013 1.078786 0.000000 4.830910 3.999869 4.419289 2.906593 3.298679 3.104091 4.466373 5.288803 0.000000 5.358357 4.533550 5.028400 3.227421 3.459416 2.954148 4.811398 5.589673 2.439294 0.000000 6.430751 5.733500 6.286812 4.433012 4.407307 3.691948 5.721944 6.351960 3.694491 1.418656 0.000000 7.715811 6.958032 7.449335 5.635797 5.654376 4.881715 7.003391 7.623464 4.145880 2.431853 1.519532 0.000000 6.693376 5.965623 6.439202 4.764182 4.847066 4.261618 6.086056 6.735783 4.499648 2.067930 1.091522 2.161966 0.000000 6.246345 5.760641 6.468801 4.463664 4.103512 3.227219 5.345712 5.817548 3.981195 1.996728 1.090486 2.170818 1.762704 0.000000 8.715874 8.110655 8.710012 6.770596 6.540448 5.622847 7.833117 8.293514 5.319321 3.708338 2.546945 1.514188 3.062657 2.633298 0.000000 8.332808 7.463859 7.831022 6.193716 6.393957 5.721960 7.744109 8.435569 4.746890 2.987246 2.167886 1.086380 2.359345 3.029539 2.090920 0.000000 7.636388 6.855703 7.329607 5.535977 5.590695 4.837231 6.947361 7.588300 3.535677 2.505866 2.161034 1.089218 3.021976 2.717974 2.090191 1.765552 0.000000 9.997891 9.312211 9.836548 7.972898 7.844983 6.951395 9.164939 9.659571 6.158322 4.827943 3.816393 2.428770 4.264619 4.082947 1.493420 2.509400 2.650699 0.000000 8.455315 8.029293 8.758278 6.694999 6.210872 5.190676 7.420278 7.731806 5.202893 4.029550 3.105371 2.478929 3.878828 2.720265 1.492947 3.374469 2.600627 2.422979 0.000000 9.095185 8.555126 9.171055 7.263122 6.976421 6.079413 8.195248 8.595825 6.336029 4.330359 2.935757 2.470435 2.972418 2.874720 1.491933 2.737788 3.377335 2.431020 2.444906 0.000000 10.371618 9.594357 10.029851 8.282702 8.295558 7.474021 9.634942 10.201520 6.565978 5.061194 4.032041 2.657604 4.245228 4.502463 2.110058 2.272026 3.052909 1.085975 3.366386 2.630865 0.000000 10.751513 10.150243 10.734567 8.803780 8.551329 7.597799 9.831736 10.236701 7.039877 5.726482 4.634825 3.376504 5.057397 4.709614 2.108475 3.533431 3.615385 1.086172 2.616084 2.667416 1.782339 0.000000 9.926592 9.207160 9.701370 7.877315 7.802117 6.937062 9.131074 9.657025 5.736694 4.825256 4.085309 2.616521 4.712656 4.409937 2.108241 2.772704 2.373756 1.086430 2.658387 3.370989 1.782534 1.782795 0.000000 7.603595 7.282934 8.082244 5.977984 5.358093 4.310099 6.508285 6.759081 4.878695 3.626627 2.771002 2.723335 3.551570 2.051700 2.121882 3.731644 2.943806 3.373959 1.084925 2.696192 4.201870 3.620538 3.643877 0.000000 9.363765 9.011460 9.775058 7.690021 7.115280 6.066497 8.264749 8.481617 6.258316 5.083175 4.068750 3.410041 4.718356 3.604805 2.104096 4.171824 3.596159 2.643306 1.086009 2.643505 3.619506 2.368113 3.021199 1.773906 0.000000 8.440955 7.977614 8.676024 6.650984 6.226038 5.239632 7.446914 7.794365 4.759787 4.088865 3.482227 2.695056 4.411914 3.244020 2.106636 3.595664 2.353492 2.622040 1.086409 3.380019 3.627424 2.922069 2.390770 1.783077 1.781873 0.000000 9.432180 8.783570 9.296142 7.525590 7.412438 6.609633 8.652417 9.142038 6.656648 4.515191 3.148605 2.642917 2.883715 3.398237 2.107340 2.467838 3.646983 2.679864 3.381213 1.086467 2.417254 3.065742 3.649618 3.668826 3.646300 4.192671 0.000000 8.344333 7.901820 8.576262 6.650309 6.259742 5.371421 7.406460 7.750951 6.115439 4.005185 2.621453 2.749866 2.577713 2.273367 2.116159 3.208565 3.680755 3.375927 2.650343 1.085817 3.645882 3.633837 4.197713 2.442398 2.945748 3.655013 1.783486 0.000000 9.980369 9.511575 10.171014 8.216441 7.827002 6.877998 9.005735 9.319439 7.229831 5.341794 3.966629 3.403335 4.041310 3.764160 2.105590 3.665938 4.178905 2.612911 2.686298 1.086025 2.908090 2.384372 3.620664 3.073777 2.423622 3.654670 1.782350 1.776022 0.000000 6.463363 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8.879720 2.442322 3.026309 3.363901 2.714907 3.277372 4.352211 4.910036 2.821966 1.454289 0.000000 4.611354 3.947511 4.073800 3.660028 4.212457 4.548221 4.737035 5.508912 2.644957 4.957092 6.291877 6.776000 7.012925 6.495407 7.921259 7.317349 6.083637 8.675246 7.654316 8.968069 9.099553 9.532161 8.119644 7.288025 8.657943 7.078638 9.298779 8.700948 9.838267 3.753002 4.435481 4.495351 4.055406 4.481285 5.793474 6.349079 4.265114 2.426279 1.507841 0.000000 6.267116 5.724593 6.040130 5.083796 5.270667 5.180730 5.996902 6.588879 2.918995 5.281172 6.358226 6.425669 7.286658 6.496330 7.321833 7.052740 5.510927 7.837071 6.856970 8.586632 8.406473 8.582830 7.102930 6.701028 7.756078 6.051950 9.038329 8.497403 9.308950 2.651992 3.316087 3.636326 2.461101 3.866746 4.458539 5.036076 2.952057 2.080602 1.094430 2.138617 0.000000 6.324806 5.454528 5.538529 4.775942 5.361678 5.352501 6.261223 7.066922 2.415131 4.633744 5.802968 5.818486 6.595309 6.225320 6.965873 6.213525 4.941727 7.401948 6.867304 8.197029 7.762318 8.294801 6.690595 6.800502 7.862385 6.143277 8.446071 8.186339 9.031727 2.794319 2.786360 3.782076 3.183641 2.888611 4.164004 4.522607 2.319502 2.149881 1.100773 2.128002 1.758307 0.000000 5.597141 4.967731 4.874646 4.920409 5.546883 5.948254 5.913584 6.645382 3.937086 6.264805 7.604773 7.982021 8.309481 7.868990 9.146286 8.447093 7.222432 9.779912 8.901117 10.254248 10.173893 10.648473 9.137208 8.607158 9.892526 8.246001 10.548399 10.045551 11.119962 4.809314 5.269311 5.687622 4.954906 5.367826 6.623705 7.061342 4.822149 3.655420 2.370959 1.420556 2.607517 2.577137 0.000000 4.102650 3.202566 3.176638 2.966510 3.823969 4.289924 4.403812 5.316878 2.467986 4.468938 5.869790 6.488229 6.457203 6.169848 7.750490 6.937315 5.921454 8.567361 7.653950 8.685189 8.887361 9.482094 8.104969 7.250998 8.700615 7.196118 8.917441 8.380440 9.623445 4.070581 4.623079 4.676553 4.617478 4.404355 6.015179 6.527038 4.578497 2.685409 2.143020 1.097624 3.048786 2.479901 2.079555 0.000000 4.013109 3.646626 3.985281 3.455056 3.713153 4.097457 4.027682 4.670106 2.987544 5.166207 6.450442 7.069558 7.192256 6.474828 8.104790 7.728849 6.434852 8.978196 7.677147 9.087199 9.487140 9.767695 8.479413 7.190046 8.637171 7.149580 9.513302 8.717568 9.917843 3.999546 4.983978 4.588437 4.174014 5.123960 6.248390 6.917260 4.947201 2.653669 2.147551 1.097653 2.492879 3.046556 2.085519 1.766899 0.000000 5.302897 4.740294 4.528735 4.956111 5.641483 6.197265 5.814726 6.539317 4.526344 6.734150 8.114612 8.623267 8.747774 8.360933 9.824353 9.077477 7.933819 10.533476 9.595845 10.857858 10.902957 11.415260 9.941436 9.228139 10.599084 9.001114 11.132472 10.580968 11.752139 5.614608 6.131486 6.421275 5.799909 6.148920 7.505620 7.954700 5.736512 4.355944 3.207026 1.944677 3.499309 3.449674 0.962521 2.301709 2.336867 0.000000 3.196128 2.125083 2.532331 1.027555 2.142652 2.548861 3.175272 4.205197 2.304797 2.526918 3.852401 4.941791 4.188455 4.111042 6.203436 5.399216 4.811106 7.311033 6.292645 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5.059414 5.008311 4.673245 5.461831 5.972779 6.406575 5.189377 7.019423 5.289655 6.513573 7.472283 3.690772 1.234756 0.000000 4.979065 3.791179 3.828760 2.858515 3.853551 3.933539 4.992339 5.999060 2.230840 2.197598 3.487562 4.158253 3.783421 4.184413 5.620127 4.322500 3.948604 6.456168 6.042548 6.323269 6.511659 7.467210 6.247147 5.746266 7.121978 5.879765 6.295666 6.097337 7.367137 3.953345 3.984287 4.057466 4.989506 3.138972 5.097836 5.467628 4.448669 3.229338 3.765279 3.898925 4.828391 3.656380 4.965107 3.094213 4.438050 5.315531 1.831890 1.250207 2.253823 0.000000 C13H28N4O5 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 0 292.1628999999999 AuxInfo=1/0/N:2;5;7;11;12;18;19;20;30;31;39;40;48;1;4;15;38;10;35;43;49;50;3;6;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;32;33;34;36;37;41;42;44;45;46;47/rA:50nN0C0H0N0C0H0C0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0C0H0H0H0O0H0H0N0C0C0H0H0O0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.468,-2.6323,-.7204;3.9357,-2.0623,.3427;4.4359,-1.8876,1.2825;2.6527,-1.7019,.1358;2.3361,-2.0554,-1.1457;1.3614,-1.8694,-1.5643;3.4654,-2.6293,-1.6578;3.6127,-3.041,-2.644;1.1272,.7707,.0513;-.4643,-.9981,.5885;-1.7703,-1.5011,.356;-2.8224,-.4125,.4862;-1.9836,-2.3277,1.0363;-1.7354,-1.904,-.6567;-3.9957,-.5677,-.4582;-3.2473,-.3867,1.4857;-2.396,.5654,.2668;-5.0214,.4496,-.0796;-3.583,-.3194,-1.8713;-4.5917,-1.9297,-.3328;-5.3582,.2458,.9325;-5.8531,.3787,-.7746;-4.5679,1.4353,-.1342;-2.8251,-1.0384,-2.1642;-4.4565,-.4318,-2.5067;-3.1936,.6922,-1.9438;-4.8401,-2.1048,.7103;-3.8761,-2.6688,-.6802;-5.4879,-1.9714,-.9448;-.0854,1.9427,-1.0523;-.8151,2.6584,.0668;-.7018,1.0981,-1.3775;.0005,2.6129,-1.913;-.8067,2.0349,.9737;-2.1474,2.9008,-.3731;-2.5938,3.4272,.2988;-.3211,3.6021,.3206;1.2308,1.4358,-.7121;2.1817,2.4576,-.3039;3.5415,1.8412,-.093;2.2416,3.2141,-1.0925;1.8963,2.9892,.6168;4.4461,2.8784,.2591;3.4862,1.088,.7034;3.8659,1.3251,-1.0058;5.3026,2.4757,.4339;2.0451,-1.2064,.8;-.1514,-.6375,1.909;-1.0426,-.7119,2.7604;1.0409,-.2777,2.0185; 0.3370254 0.1557340 0.1289748 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= 943 943 943 943 943 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1107.65866815939 -1107.65866816 1 1.103119917136e+03 -6.642692755239e+03 2.405384511647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762070170 LenY= 14761147610 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15230 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= 740000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 1.98D+02 4.85D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 5.44D+01 1.58D+00. 150 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 6.94D-01 6.36D-02. 150 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 7.69D-03 6.48D-03. 150 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 4.11D-05 4.64D-04. 145 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 1.42D-07 2.39D-05. 58 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 3.75D-10 9.33D-07. 4 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 7.12D-13 3.99D-08. 3 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 2.33D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 960 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.064 -3.284 250.022 9.067 12.960 275.681 345.739 -6.023 279.893 6.704 17.740 322.425 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT74685.100S 2025-04-10T19:34:58.000 -18.98481 -18.96697 -18.96073 -18.91933 -18.91796 -14.30786 -14.20639 -14.15129 -14.14934 -10.17213 -10.10499 -10.09852 -10.09427 -10.09311 -10.09294 -10.08530 -10.08426 -10.08244 -10.06165 -10.06108 -10.05921 -10.04944 -1.05979 -0.99448 -0.99022 -0.98603 -0.96899 -0.96722 -0.93850 -0.86632 -0.82547 -0.73985 -0.71275 -0.70981 -0.70814 -0.69443 -0.66014 -0.64339 -0.58349 -0.57353 -0.56021 -0.55110 -0.54215 -0.51703 -0.51059 -0.49617 -0.48845 -0.48077 -0.47502 -0.47250 -0.44536 -0.44404 -0.42685 -0.42391 -0.41718 -0.40615 -0.39980 -0.39732 -0.39410 -0.39060 -0.38764 -0.38404 -0.38128 -0.37698 -0.36984 -0.36634 -0.36540 -0.36415 -0.35988 -0.35623 -0.34867 -0.34525 -0.32709 -0.31346 -0.30841 -0.30778 -0.29617 -0.25866 -0.25482 -0.25175 -0.24412 -0.24117 -0.23935 -0.23565 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22.55804 22.60160 22.65107 22.67911 22.69766 22.72838 22.95052 22.96215 23.74032 32.37422 32.58563 32.64058 32.72128 43.99303 44.06424 44.13058 44.16275 44.44101 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 N C H N C H C H H O C C H H N H H C C C H H H H H H H H H C C H H H O H H N C C H H O H H H H C O O -0.719605 0.340541 0.137838 -0.378156 -0.031076 0.138544 0.063761 0.108240 0.102380 -0.489182 0.114406 -0.088717 0.087381 0.097073 0.136216 0.131322 0.042408 -0.137681 -0.176740 -0.153005 0.125489 0.123045 0.124942 0.132281 0.132011 0.126145 0.133240 0.127480 0.125951 0.059006 0.148010 0.071269 0.053562 0.058063 -0.627265 0.371599 0.068258 -0.465076 0.137999 0.141894 0.043725 0.033589 -0.641011 0.038287 0.031883 0.369512 0.282101 0.877146 -0.751940 -0.777145 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 12 15 18 19 20 30 31 35 38 39 40 43 48 49 50 N C N C C O C C N C C C C C O N C C O C O O -0.719605 0.478379 -0.096054 0.107467 0.172001 -0.489182 0.298861 0.085013 0.136216 0.235795 0.213696 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2932 25.3795 32.2588 42.4993 46.5743 54.1268 58.7726 75.2821 79.2382 83.1237 88.4875 97.4761 101.9397 111.5562 117.5387 125.0804 144.1117 148.6116 154.7480 160.4517 210.4740 236.4905 237.5684 257.2906 275.3924 296.4243 304.6833 305.6480 310.8995 333.9485 345.6727 369.7387 395.0687 451.8050 451.9329 474.9546 503.0755 558.3072 622.0763 634.9069 682.5583 683.7268 753.4012 754.2719 793.1620 811.5651 823.1230 829.2323 846.0126 851.7936 860.8592 868.0813 898.2379 910.7851 925.6362 932.7988 962.9908 980.8265 1010.6065 1022.9652 1039.6550 1047.9963 1059.2769 1070.2356 1076.8926 1081.9400 1085.4531 1094.5800 1106.6651 1115.5569 1147.0163 1161.9632 1167.5627 1177.3960 1183.9875 1192.1910 1227.7423 1231.0570 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