Gaussian 16 GINC-C0165 OSASU81 Checkingoptimization ES64L-G16RevC.02 19-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 252.14209999999997 0 1 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1535;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;2.6135,1.1786,-.7094;3.608,1.0137,-.5665;3.8154,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5746;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.6341,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9764,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4232;-3.4355,.539,1.6467;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202;2.6833,3.1208,-1.9985;1.7784,3.6238,-1.4773;3.5884,2.6181,-2.5183; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/Gau-1121939.inp" -scrdir="/tmp/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 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 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 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 (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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 12 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 43 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.3382 1.3694 1.0838 1.3459 1.3702 2.2012 1.8333 1.0818 1.3765 1.0817 1.0181 1.4564 1.014 1.5074 1.0993 1.0931 1.8732 1.0984 1.4207 1.0968 0.9625 0.9892 1.4092 1.5167 1.0913 1.0956 1.5117 1.0896 1.0908 1.4935 1.4939 1.4907 1.0862 1.0861 1.0868 1.0851 1.0863 1.0883 1.0863 1.0851 1.0862 1.1591 1.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 10 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 12 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 12 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 43 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 43 16 17 18 17 18 18 19 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 103.0179 122.4106 115.7092 121.8767 103.0897 148.2111 113.0887 102.6451 111.8006 73.4752 121.5361 108.8306 129.6332 109.3525 121.5973 129.0475 109.5752 105.9767 109.1222 110.1035 114.1188 108.6361 108.5065 109.0713 106.2482 119.0909 109.7239 108.3988 109.8295 110.7536 107.0344 111.0945 107.9298 164.4435 106.3802 108.8377 107.1621 111.1 111.2093 111.009 107.4615 115.5239 110.2296 110.4206 106.0874 105.8393 108.4054 107.6081 110.9941 110.9286 108.524 108.9581 109.7505 108.7666 108.616 108.5599 110.2884 110.2577 110.3006 109.4722 108.1491 108.4225 109.6318 110.5342 110.5812 108.7013 109.4519 108.3976 110.3646 110.2187 109.6694 106.5248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 4 42 4 42 9 41 9 41 10 43 10 43 41 9 41 9 -1 -1 -2 -2 186.8687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.971 167.194 180.0574 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 9 11 10 10 10 14 14 14 15 15 15 10 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 43 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 43 43 16 17 18 16 17 18 16 17 18 41 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.3715 0.043 0.0266 179.4797 -0.0926 -143.3967 120.8118 -179.425 37.2709 -58.5206 179.9792 0.1026 -18.8421 161.2812 58.2011 -121.6756 -134.5814 -12.6562 85.654 -152.4208 -24.7934 97.1317 -43.4571 72.3711 169.6826 -0.0842 -179.4844 -179.9477 0.6521 -172.5092 65.2006 -53.1271 71.8656 -50.4246 -168.7522 46.5262 164.4388 -57.7937 -178.856 59.6001 67.7544 -53.308 -174.8518 -176.9105 62.0272 -59.5167 -9.7146 179.8277 59.4037 -59.4092 26.268 -69.613 170.0275 52.9122 177.6437 -62.143 57.6098 -64.5283 55.685 175.4378 55.0635 175.2768 -64.9703 -179.5752 -60.9675 61.3274 57.979 176.5867 -61.1184 -57.0702 61.5375 -176.1677 -59.5631 -179.6217 60.4256 -179.7459 60.1954 -59.7572 60.7867 -59.2719 -179.2246 67.3394 -173.2599 -53.3188 -174.6071 -55.2064 64.7347 -55.6374 63.7633 -176.2956 55.0447 -65.5646 174.8538 -63.2377 176.153 56.5714 178.0602 57.4509 -62.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 828 A 733 A 1161 828 1541.0650986854 43 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 59 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00186 0.00240 0.00297 0.00340 0.00435 0.00463 0.00480 0.00554 0.00594 0.00776 0.00964 0.01010 0.01231 0.01423 0.01626 0.02178 0.02288 0.02372 0.02518 0.02988 0.03494 0.03584 0.03874 0.04306 0.04538 0.04672 0.04754 0.05034 0.05267 0.05415 0.05524 0.05718 0.05779 0.05839 0.05868 0.05991 0.05995 0.06032 0.06082 0.06107 0.06157 0.06246 0.06669 0.08290 0.08496 0.08969 0.09392 0.10573 0.11167 0.11650 0.12677 0.12978 0.13193 0.13755 0.14096 0.15000 0.15135 0.15703 0.15916 0.15968 0.15985 0.16003 0.16018 0.16032 0.16088 0.16119 0.16200 0.16348 0.16413 0.16752 0.17108 0.19559 0.20400 0.21097 0.22103 0.22839 0.23577 0.23753 0.25798 0.29220 0.31210 0.31607 0.33286 0.33510 0.33568 0.33855 0.33865 0.34042 0.34228 0.34658 0.34772 0.34870 0.34930 0.34990 0.35080 0.35210 0.35261 0.35270 0.35291 0.35335 0.35401 0.35464 0.35593 0.35789 0.35896 0.36655 0.39745 0.42504 0.43361 0.44027 0.45383 0.46232 0.47191 0.49151 0.51379 0.54212 0.55001 0.56080 0.73741 1.12574 1.28371 1.29363 -2.81978525e-08 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 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 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 2.52840 2.58823 2.04851 2.54467 2.58805 4.09811 3.44366 2.04415 2.60064 2.04403 1.92371 2.75383 1.91636 2.84859 2.07708 2.06546 5.72119 2.07564 2.68515 2.07241 1.81900 1.87067 2.66412 2.86708 2.06217 2.07097 2.85623 2.05883 2.06139 2.82210 2.82207 2.81772 2.05264 2.05252 2.05387 2.05021 2.05298 2.05595 2.05300 2.05065 2.05242 2.18985 2.19182 1.79815 2.13904 2.01812 2.12600 1.80056 2.51930 2.02086 1.83291 1.96449 1.25894 2.12070 1.89872 2.26376 1.90922 2.12172 2.25220 1.90374 1.85264 1.90846 1.92388 1.98804 1.89380 1.89603 1.90586 1.85382 1.59324 1.91502 1.89223 1.91647 1.93299 1.86821 1.93899 1.88362 2.87138 1.85171 1.89695 1.87260 1.93996 1.93997 1.93856 1.87501 2.02037 1.92267 1.92649 1.85162 1.84561 1.89120 1.87634 1.93634 1.93736 1.89331 1.90391 1.91542 1.89820 1.89585 1.89412 1.92536 1.92431 1.92527 1.91127 1.88838 1.89315 1.91336 1.92749 1.92960 1.89705 1.90831 1.89246 1.92641 1.92401 1.91512 1.63458 3.12978 3.17495 2.80028 3.16331 3.13529 0.00038 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0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00014 0.00015 0.00014 0.00011 0.00012 0.00011 0.00006 0.00007 0.00006 0.00014 0.00013 0.00013 0.00017 0.00016 0.00016 0.00019 0.00018 0.00018 2.52839 2.58823 2.04851 2.54467 2.58806 4.09774 3.44351 2.04414 2.60064 2.04403 1.92370 2.75382 1.91635 2.84858 2.07708 2.06546 5.71943 2.07564 2.68515 2.07241 1.81900 1.87069 2.66415 2.86709 2.06217 2.07096 2.85623 2.05883 2.06139 2.82210 2.82206 2.81773 2.05264 2.05251 2.05387 2.05021 2.05298 2.05595 2.05300 2.05065 2.05241 2.18985 2.19182 1.79816 2.13905 2.01812 2.12599 1.80055 2.51936 2.02101 1.83264 1.96453 1.25907 2.12069 1.89872 2.26377 1.90922 2.12172 2.25220 1.90374 1.85264 1.90848 1.92389 1.98802 1.89379 1.89603 1.90588 1.85381 1.59378 1.91502 1.89223 1.91648 1.93299 1.86820 1.93899 1.88362 2.87139 1.85166 1.89688 1.87261 1.93994 1.94001 1.93857 1.87503 2.02048 1.92265 1.92644 1.85162 1.84558 1.89121 1.87631 1.93634 1.93741 1.89331 1.90387 1.91543 1.89821 1.89584 1.89412 1.92536 1.92431 1.92527 1.91128 1.88839 1.89315 1.91336 1.92749 1.92959 1.89706 1.90833 1.89244 1.92640 1.92401 1.91511 1.63467 3.12992 3.17496 2.80056 3.16331 3.13531 0.00034 -0.00026 3.13238 -0.00028 -2.46926 2.15365 -3.13530 0.67890 -0.98138 -3.13663 0.00009 -0.38046 2.75626 0.95568 -2.19078 -2.76854 -0.61472 1.17693 -2.95244 -0.76144 1.39237 -0.81438 1.25103 2.98317 0.00011 -3.13166 3.13631 0.00454 -2.96712 1.17976 -0.88086 1.29709 -0.83921 -2.89984 0.76662 2.81798 -1.00188 -3.11497 1.04689 1.18768 -0.92541 -3.04673 -3.08079 1.08930 -1.03201 0.51396 -3.12427 1.05696 -1.01684 0.46686 -1.20121 2.98264 0.93739 3.08141 -1.10157 0.98623 -1.14473 0.95548 3.04327 0.94198 3.04218 -1.15320 3.12251 -1.09313 1.04154 0.98424 3.05178 -1.09673 -1.02209 1.04545 -3.10306 -1.04740 3.13980 1.04631 3.14071 1.04472 -1.04877 1.05490 -1.04109 -3.13458 1.16018 -3.03831 -0.94450 -3.06577 -0.98108 1.11273 -0.98722 1.09747 -3.09190 0.95587 -1.14811 3.04757 -1.10849 3.07071 0.98320 3.10264 0.99866 -1.08885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001649 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.409859e-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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 12 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 43 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.338 1.3696 1.084 1.3466 1.3695 2.1686 1.8223 1.0817 1.3762 1.0817 1.018 1.4573 1.0141 1.5074 1.0991 1.093 3.0275 1.0984 1.4209 1.0967 0.9626 0.9899 1.4098 1.5172 1.0913 1.0959 1.5115 1.0895 1.0908 1.4934 1.4934 1.4911 1.0862 1.0861 1.0869 1.0849 1.0864 1.088 1.0864 1.0852 1.0861 1.1588 1.1599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 10 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 12 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 12 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 43 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 43 16 17 18 17 18 18 19 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 103.0266 122.5581 115.6298 121.8109 103.1645 144.3451 115.7868 105.018 112.5571 72.1321 121.507 108.7886 129.7036 109.3904 121.5656 129.0415 109.0763 106.1487 109.3467 110.2304 113.9062 108.5065 108.6343 109.1975 106.2159 91.286 109.7227 108.4168 109.8057 110.7523 107.0405 111.0959 107.9237 164.5177 106.0952 108.6873 107.2919 111.1516 111.152 111.0716 107.43 115.7588 110.1611 110.38 106.09 105.7459 108.3579 107.5062 110.944 111.0023 108.4788 109.0862 109.7454 108.759 108.624 108.5248 110.3152 110.2549 110.31 109.5076 108.1961 108.4695 109.6272 110.4371 110.5579 108.6931 109.338 108.4297 110.3751 110.2377 109.7281 93.6546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 4 42 4 9 41 9 10 43 10 41 9 41 -1 -1 -2 179.3234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9112 160.4444 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 9 11 10 10 10 14 14 14 15 15 15 10 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 43 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 43 43 16 17 18 16 17 18 16 17 18 41 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 179.6391 0.0217 -0.0167 179.4698 -0.0175 -141.5147 123.3859 -179.638 38.8648 -56.2346 -179.7125 0.0054 -21.7814 157.9366 54.7714 -125.5106 -158.6265 -35.2201 67.4032 -169.1904 -43.6525 79.754 -46.6779 71.6538 170.913 0.0073 -179.4294 179.6948 0.2581 -170.0072 67.5913 -50.475 74.3141 -48.0875 -166.1538 43.9427 161.4772 -57.4132 -178.4844 59.9733 68.0407 -53.0305 -174.5728 -176.5253 62.4035 -59.1388 29.4363 -179.0065 60.5603 -58.2604 26.7744 -68.8218 170.8965 53.7138 176.5435 -63.1268 56.4976 -65.5963 54.7334 174.3578 53.9595 174.2892 -66.0864 178.8911 -62.6466 59.6582 56.3792 174.8415 -62.8537 -58.5754 59.887 -177.8083 -60.015 179.8937 59.9454 179.9455 59.8542 -60.0941 60.4367 -59.6547 -179.603 66.4657 -174.0909 -54.124 -175.6619 -56.2185 63.7484 -56.5671 62.8763 -177.1567 54.7594 -65.7893 174.6053 -63.5215 175.9298 56.3243 177.7577 57.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4866,2.7094,-.1534;-.6772,2.0618,-.9998;-.9252,1.917,-2.0448;.4639,1.5863,-.4677;.3769,1.9683,.8453;1.1571,1.7315,1.5564;-.8058,2.6472,1.0331;-1.198,3.0959,1.9358;2.6135,1.1786,-.7094;3.608,1.0137,-.5665;3.8153,-.3538,-.1105;4.0436,1.1307,-1.4746;5.2571,-.5569,.2797;3.5428,-1.1201,-.85;3.1809,-.5312,.7618;5.9082,-.3276,-.5747;5.4243,-1.9061,.6923;5.5263,.1382,1.0844;6.347,-2.0289,.9371;.634,-.2312,-.6382;.4683,-1.2063,-.657;-.9098,-1.3705,-.9015;-1.6818,-.9163,.3225;-1.077,-2.4299,-1.103;-1.2216,-.8132,-1.7917;-3.1875,-.9763,.2021;-1.4227,-1.5338,1.1819;-1.4432,.1214,.5595;-3.7636,-.485,1.4895;-3.6719,-.0942,-.9019;-3.6477,-2.3748,-.0319;-3.4102,-1.1212,2.2958;-4.8469,-.5276,1.4233;-3.4355,.539,1.6468;-3.3405,-.4927,-1.8552;-4.7576,-.0781,-.8706;-3.2698,.9049,-.7453;-3.2579,-3.007,.7609;-3.2896,-2.7163,-.9976;-4.7338,-2.3849,-.0202;2.6833,3.1208,-1.9985;1.7784,3.6238,-1.4773;3.5884,2.6181,-2.5183; 0.000000 1.338202 0.000000 2.126041 1.083779 0.000000 2.272596 1.345855 2.127549 0.000000 2.240405 2.127000 3.170323 1.370222 0.000000 3.296800 3.163474 4.164032 2.144424 1.081844 0.000000 1.369402 2.119346 3.165533 2.233816 1.376530 2.228237 0.000000 2.144212 3.155655 4.160427 3.289043 2.222842 2.748078 1.081724 0.000000 4.411726 3.419482 3.853724 2.201206 2.836081 2.749750 4.109078 5.020070 0.000000 5.385208 4.432667 4.852971 3.197270 3.652978 3.320988 4.970692 5.804685 1.018123 0.000000 6.123366 5.177701 5.601024 3.888892 4.257771 3.767440 5.627461 6.420411 2.037503 1.456438 0.000000 5.900941 4.835114 5.062914 3.746424 4.419121 4.228536 5.666106 6.554974 1.622675 1.013995 2.029031 0.000000 7.505601 6.611389 7.053050 5.303444 5.523859 4.865921 6.898709 7.599627 3.313470 2.429552 1.507410 2.720013 0.000000 6.359631 5.287239 5.533088 4.117043 4.736582 4.428810 6.053791 6.928985 2.483421 2.153627 1.099286 2.389039 2.129007 0.000000 5.755348 4.971002 5.543529 3.657443 3.757187 3.137979 5.105751 5.805915 2.325874 2.081729 1.093108 2.916841 2.131658 1.753781 0.000000 8.005265 7.018363 7.341400 5.771894 6.154926 5.599558 7.517436 8.277775 3.625193 2.662802 2.143902 2.532492 1.098389 2.509842 3.044018 0.000000 8.353316 7.472255 7.900907 6.176330 6.364747 5.673420 7.724090 8.391714 4.402315 3.661809 2.375419 3.977937 1.420714 2.556668 2.632126 2.081060 0.000000 7.571207 6.821009 7.387674 5.489338 5.470108 4.674520 6.811154 7.395167 3.575513 2.678019 2.144073 3.119594 1.096832 3.042955 2.460287 1.765035 2.084021 0.000000 9.219840 8.356061 8.794738 7.046495 7.185234 6.438882 8.546135 9.175390 5.190171 4.361272 3.211314 4.594049 1.945953 3.447222 3.506877 2.317820 0.962488 2.321980 0.000000 3.657708 2.666009 3.004114 1.833326 2.665415 2.990298 3.626428 4.588164 2.431201 3.224788 3.227101 3.765611 4.724585 3.048910 2.921678 5.275454 5.246139 5.199750 6.192828 0.000000 4.405374 3.479894 3.690933 2.798933 3.513240 3.742172 4.396414 5.292237 3.208112 3.846303 3.496833 4.348913 4.922593 3.081710 3.134721 5.511026 5.183819 5.515669 6.146268 0.989245 0.000000 4.187791 3.441565 3.480727 3.289040 3.981730 4.464903 4.460378 5.299243 4.352957 5.119278 4.897554 5.578638 6.331515 4.459881 4.494900 6.905047 6.553423 6.902336 7.514948 1.936695 1.409220 0.000000 3.661957 3.409754 3.768820 3.389887 3.582218 4.073395 3.737736 4.351398 4.889070 5.700626 5.542787 6.340398 6.948382 5.358406 4.897638 7.665510 7.184229 7.324519 8.128789 2.599113 2.380430 1.516676 0.000000 5.242272 4.510618 4.450372 4.348311 5.025316 5.420421 5.514810 6.307427 5.176490 5.839168 5.406527 6.248007 6.748480 4.808543 5.021182 7.313868 6.764976 7.415072 7.709676 2.824580 2.020984 1.091285 2.165359 0.000000 3.893939 3.031374 2.757929 3.217403 4.152824 4.831538 4.486287 5.401511 4.454960 5.306966 5.329960 5.621599 6.806678 4.866244 5.097225 7.249254 7.178632 7.396680 8.136838 2.261170 2.073161 1.095639 2.166157 1.763200 0.000000 4.074806 4.120280 4.305621 4.510982 4.667934 5.295470 4.415108 4.852530 6.255146 7.122529 7.037452 7.716310 8.455454 6.813584 6.408429 9.151909 8.675740 8.828975 9.620569 3.983211 3.762489 2.561546 1.511731 2.875860 2.804834 0.000000 4.448810 4.271294 4.750546 4.001964 3.951774 4.178246 4.228884 4.696082 5.217817 5.903827 5.522696 6.636150 6.810952 5.381099 4.730206 7.634366 6.874598 7.147971 7.789320 3.039747 2.658010 2.151815 1.089574 2.478619 3.066346 2.094125 0.000000 2.684722 2.604449 3.205447 2.614992 2.608724 3.216789 2.647674 3.286654 4.380050 5.251546 5.322329 5.938185 6.740411 5.328062 4.674281 7.451961 7.161772 6.989226 8.090340 2.423579 2.626108 2.155153 1.090823 3.067106 2.539856 2.091744 1.768501 0.000000 4.252975 4.712571 5.130012 5.098293 4.855617 5.397226 4.332151 4.427677 6.947665 7.798286 7.747083 8.505843 9.101768 7.698023 6.982624 9.890879 9.331244 9.319524 10.242673 4.891883 4.799641 3.826865 2.425231 4.209665 4.163623 1.493474 2.583449 2.572295 0.000000 3.632520 3.691313 3.590967 4.485215 4.868135 5.717931 4.412876 4.934461 6.415815 7.371293 7.533388 7.833093 9.018724 7.287404 7.065307 9.588521 9.410870 9.412995 10.368337 4.316144 4.293930 3.042726 2.476940 3.497037 2.704187 1.493886 3.387263 2.673746 2.424829 0.000000 5.525773 5.426269 5.466617 5.725887 5.985752 6.516908 5.867809 6.308854 7.231076 8.025777 7.732239 8.574808 9.093847 7.344824 7.117442 9.787817 9.112907 9.577187 10.047493 4.826612 4.324110 3.043197 2.473375 2.785453 3.379612 1.490731 2.670398 3.382387 2.428854 2.441123 0.000000 4.936821 5.334931 5.852062 5.475055 5.098113 5.435475 4.751647 4.775705 7.113763 7.874374 7.654266 8.651434 8.916615 7.631531 6.792908 9.782777 9.013094 9.105710 9.893072 5.075080 4.875371 4.066545 2.631248 4.325337 4.646811 2.110445 2.315395 2.903079 1.086171 3.368751 2.654428 0.000000 4.924993 5.473798 5.777798 6.020707 5.818180 6.416269 5.153853 5.167881 7.944605 8.821531 8.798664 9.496795 10.168553 8.712343 8.054935 10.940924 10.388991 10.399985 11.304529 5.863259 5.747969 4.649234 3.373485 4.920605 4.853892 2.108506 3.577057 3.571017 1.086138 2.640996 2.639600 1.782582 0.000000 3.427695 4.114723 4.672001 4.557729 4.149586 4.745670 3.425809 3.409891 6.523093 7.398240 7.513945 8.125895 8.867424 7.594906 6.760500 9.643156 9.240395 8.988284 10.138746 4.730230 4.857245 4.064338 2.635727 4.683813 4.307320 2.108256 2.926414 2.307732 1.086765 2.636739 3.369483 1.782764 1.783201 0.000000 4.072561 3.788162 3.417029 4.551989 5.212261 6.067420 4.962393 5.642650 6.289319 7.225706 7.366729 7.570029 8.858931 6.984476 7.026912 9.338377 9.236240 9.362561 10.198205 4.164865 4.056059 2.754695 2.769940 3.072712 2.143901 2.118908 3.739730 3.131634 3.371297 1.085069 2.638431 4.198848 3.608111 3.651968 0.000000 4.356987 4.609257 4.477258 5.495126 5.787453 6.644381 5.164086 5.533590 7.479152 8.441963 8.610948 8.904333 10.091912 8.365509 8.117173 10.672810 10.462041 10.470219 11.418599 5.398776 5.350531 4.059150 3.403857 4.373930 3.727171 2.103000 4.177705 3.615222 2.592993 1.086265 2.685222 3.595780 2.339223 2.909630 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7.297359 7.566073 7.714716 9.058171 7.373737 7.116302 9.609003 9.529635 9.411368 10.480645 4.294851 4.297635 3.062016 2.475546 3.538356 2.723561 1.493377 3.385056 2.657034 2.423659 0.000000 5.598830 5.447845 5.502097 5.683337 5.954517 6.455312 5.903878 6.366723 7.153925 8.001033 7.832255 8.430369 9.248188 7.401069 7.318742 9.862920 9.364848 9.766078 10.314552 4.812521 4.325633 3.033358 2.474520 2.784781 3.346827 1.491073 2.686262 3.383082 2.431000 2.440910 0.000000 5.066168 5.398588 5.927715 5.461137 5.090934 5.381258 4.836302 4.891747 7.078179 7.863402 7.597439 8.563168 8.888294 7.470487 6.783173 9.722410 8.945507 9.159834 9.837727 5.069617 4.872763 4.060564 2.632791 4.305370 4.646097 2.110304 2.302284 2.925292 1.086209 3.367713 2.653950 0.000000 5.005893 5.502697 5.830887 5.978926 5.770595 6.330925 5.177875 5.211180 7.876801 8.774288 8.752599 9.397613 10.135694 8.634052 8.029301 10.891947 10.357572 10.391343 11.274640 5.846772 5.745884 4.651875 3.372100 4.926024 4.858255 2.108540 3.567302 3.574754 1.086144 2.637036 2.645424 1.782908 0.000000 3.541550 4.165580 4.747420 4.525377 4.102457 4.652278 3.465722 3.468919 6.463825 7.341611 7.393631 8.049157 8.740719 7.445247 6.621491 9.530212 9.068830 8.882286 9.962524 4.711322 4.847488 4.068086 2.628947 4.683644 4.329011 2.107808 2.896591 2.311744 1.086862 2.637833 3.370958 1.782843 1.783388 0.000000 4.057372 3.745328 3.403690 4.465492 5.125339 5.965652 4.912318 5.602466 6.158742 7.133017 7.448813 7.415992 8.955317 7.149806 7.144819 9.399542 9.459952 9.399351 10.415961 4.127852 4.051163 2.767247 2.761542 3.125841 2.141592 2.118800 3.740408 3.098600 3.371182 1.084925 2.645887 4.198804 3.610611 3.648751 0.000000 4.384839 4.604985 4.504018 5.437324 5.722101 6.556209 5.143292 5.521443 7.381371 8.368504 8.638869 8.789512 10.126125 8.447877 8.159031 10.691072 10.574551 10.461268 11.524971 5.378337 5.352488 4.071767 3.403912 4.405574 3.736055 2.103253 4.176673 3.607956 2.600609 1.086391 2.678178 3.599963 2.343574 2.925858 1.774578 0.000000 2.626715 2.857071 2.923019 3.753839 4.042507 4.962164 3.458535 3.989522 5.803735 6.805314 7.213779 7.272062 8.687616 7.171857 6.746837 9.248726 9.275249 8.932956 10.205637 4.059459 4.310001 3.320514 2.646989 4.060002 2.929161 2.107905 3.610359 2.364524 2.668430 1.087961 3.378049 3.651519 3.022549 2.417214 1.784665 1.787175 0.000000 6.147842 5.989292 6.171366 6.005955 6.148175 6.477045 6.231042 6.637506 7.296320 8.060467 7.697592 8.538776 9.036369 7.232012 7.120020 9.708580 8.994094 9.575450 9.922418 4.967814 4.369335 3.285530 2.653934 2.892558 3.891300 2.107586 2.407710 3.629348 2.678311 3.379158 1.086401 2.439120 3.029555 3.661513 3.633368 3.669100 4.192307 0.000000 5.829119 5.450202 5.321584 5.684540 6.192113 6.729090 6.270760 6.878595 6.989127 7.826370 7.702368 8.132529 9.132234 7.166350 7.331292 9.642415 9.286229 9.735981 10.241110 4.643315 4.069760 2.726567 2.752585 2.250373 2.871691 2.114822 3.128276 3.719887 3.375314 2.647814 1.085159 3.661582 3.619035 4.195786 2.387869 3.006746 3.630869 1.782905 0.000000 6.108106 6.114685 6.125617 6.510549 6.729832 7.288188 6.495426 6.855454 8.114670 8.992246 8.874995 9.426547 10.298471 8.471885 8.339008 10.921375 10.426966 10.784979 11.374917 5.802115 5.374372 4.048511 3.404959 3.820419 4.211337 2.104005 3.633687 4.177194 2.614571 2.676923 1.086091 2.947234 2.360664 3.610513 2.996608 2.453759 3.671704 1.782182 1.775624 0.000000 3.990343 3.266550 3.455819 2.981221 3.589854 4.017792 4.138264 4.960106 2.745470 3.175584 4.574072 3.310411 5.459423 5.168761 4.798624 5.548791 6.767635 5.315022 7.389445 4.320332 5.260332 5.941797 6.301195 6.919194 5.596455 7.297221 6.948222 5.523322 7.894772 6.909691 8.500457 8.378940 8.713693 7.227402 6.781540 7.833161 6.106679 8.918018 8.357343 9.273811 0.000000 3.857595 3.494914 3.955855 3.191807 3.340005 3.669186 3.739100 4.368419 3.201756 3.564525 4.840475 3.946453 5.622155 5.600598 4.868493 5.860497 6.898958 5.273204 7.477399 4.760363 5.740204 6.410530 6.515388 7.441758 6.171207 7.488694 7.085485 5.611888 7.873164 7.169028 8.794394 8.322226 8.694870 7.090390 7.211573 8.050081 6.272451 9.167196 8.789642 9.534710 1.158816 0.000000 4.462957 3.473011 3.338044 3.247338 4.196559 4.673224 4.822825 5.756176 2.778315 3.214354 4.625221 3.027521 5.562911 5.009826 5.038877 5.487405 6.859937 5.620467 7.505082 4.211802 5.053298 5.719362 6.340915 6.606004 5.261700 7.329336 7.047851 5.718095 8.125039 6.877321 8.401084 8.635501 8.924292 7.580845 6.568575 7.820365 6.194185 8.859783 8.111812 9.194651 1.159862 2.318225 0.000000 C11H24N4O4 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.19,-2.4108,.7452;.5657,-1.843,-.2931;.7877,-2.1046,-1.3214;-.357,-.9134,.0195;-.3193,-.8845,1.3882;-.962,-.2265,1.9576;.6182,-1.7922,1.8251;.9062,-2.0403,2.8378;-2.3046,-.1174,-.506;-3.258,.2298,-.4236;-3.2227,1.62,.0118;-3.6581,.1791,-1.354;-4.6085,2.0872,.3772;-2.8049,2.3101,-.7348;-2.5758,1.6923,.8899;-5.2811,1.9599,-.4818;-4.5351,3.4533,.7611;-5.0063,1.4692,1.1912;-5.4203,3.7397,1.0077;-.1069,.7325,-.7217;.2788,1.5869,-1.0397;1.6493,1.3396,-1.2587;2.3227,1.1128,.0818;2.0606,2.2158,-1.7627;1.7949,.4803,-1.9231;3.7893,.7513,.0274;2.2559,2.0125,.6926;1.8363,.2967,.618;4.2667,.5985,1.4342;3.9934,-.5451,-.6851;4.5796,1.8239,-.642;4.1212,1.5397,1.9566;5.3206,.3363,1.4162;3.6899,-.1896,1.911;3.7233,-.4309,-1.7296;5.0432,-.8136,-.607;3.3697,-1.3005,-.2118;4.3878,2.7656,-.1352;4.2858,1.8893,-1.6845;5.6329,1.568,-.5733;-2.5204,-2.8502,-.6558;-2.5839,-3.1572,.4598;-2.4841,-2.5784,-1.7828; 0.3954410 0.1867786 0.1459652 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= 813 813 813 813 813 MxSgAt= 43 MxSgA2= 43. 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= 814 813 814 814 814 MxSgAt= 43 MxSgA2= 43. 1 5.91619329e+00 3.19475267e+00 -1.12789409e+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 7 6 1 7 6 1 6 1 1 7 6 1 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 -0.000144614 0.000803332 -0.000121574 0.000638586 -0.003487873 0.001562122 0.000133140 0.000310420 -0.000232069 -0.006176884 -0.006982983 0.003434532 0.000308617 -0.001577718 -0.001848118 0.000165496 -0.000030697 0.000145622 -0.000132448 0.001285304 0.000137186 -0.000036874 0.000074514 0.000021994 -0.000856868 -0.004311027 0.001165608 0.005801823 -0.010862603 0.005174546 -0.001971945 0.000506158 0.003356428 -0.000239963 -0.005994721 0.008584308 -0.000124621 0.000333874 -0.000023602 -0.000127714 0.000355539 -0.000261504 0.000227628 -0.000903696 0.000435899 0.000036713 -0.000019625 0.000025637 0.000016566 -0.000015811 -0.000013066 0.000040505 -0.000008627 0.000004481 0.000092564 -0.000085209 0.000011287 -0.000122653 0.000383727 0.000201702 -0.000010840 -0.000333801 -0.000092506 0.000239319 -0.000000307 -0.000017469 -0.000156337 -0.000141841 0.000087281 -0.000004761 -0.000023958 0.000047727 -0.000030794 -0.000017226 0.000017624 -0.000191776 0.000196678 0.000264453 0.000164253 0.000098253 -0.000133984 0.000127878 -0.000089185 -0.000004031 0.000151302 0.000210417 0.000008669 0.000078179 -0.000015388 0.000082740 -0.000184817 -0.000278486 -0.000057409 -0.000019081 -0.000002202 -0.000080858 0.000018128 0.000029049 0.000051376 -0.000015301 -0.000045245 0.000080173 -0.000129426 -0.000028200 -0.000039283 -0.000025044 0.000059658 -0.000134811 -0.000025579 -0.000030971 0.000000523 -0.000060077 -0.000181082 -0.000002441 0.000026831 0.000184722 -0.000138118 0.000034909 -0.000012912 -0.000022743 -0.007903752 0.010774789 0.002073517 0.010971251 0.006633301 -0.006488877 -0.000581520 0.013241657 -0.017262970 0.017262970 0.003189110 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.765559509972 -953.765560993307 -0.000001483335 -953.765560999247 -0.000000005940 -953.765561000478 -0.000000001231 -953.765561001287 -0.000000000809 -953.765561001351 -0.000000000064 -953.765561001 6 9.498932531985e+02 -5.297823116919e+03 1.860301064254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT181079.200S 2026-05-19T16:08:43.000 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O -0.676997 0.243989 0.087759 -0.618970 -0.064007 0.085858 0.002909 0.079035 0.177174 -0.611009 0.148982 0.222479 0.179141 0.024033 0.035357 0.027995 -0.638397 0.025095 0.369709 0.354239 -0.647140 0.123052 -0.108499 0.073820 0.090536 0.150052 0.114357 0.100672 -0.133922 -0.200511 -0.165316 0.126274 0.121665 0.126858 0.134288 0.126426 0.126411 0.128425 0.130936 0.124305 0.839194 -0.408506 -0.427752 -0.00000 -19.02810 -19.02795 -18.96048 -18.95508 -14.30541 -14.14063 -14.13270 -14.12841 -10.21038 -10.09743 -10.09439 -10.09257 -10.09180 -10.08906 -10.08109 -10.05763 -10.05193 -10.02953 -10.02890 -1.11318 -1.07460 -0.99093 -0.98980 -0.98047 -0.92045 -0.83888 -0.77609 -0.73061 -0.70784 -0.70561 -0.67818 -0.65818 -0.62794 -0.57258 -0.55433 -0.51885 -0.50902 -0.50211 -0.49238 -0.48885 -0.48062 -0.47596 -0.46944 -0.46537 -0.46413 -0.46182 -0.44803 -0.43397 -0.41892 -0.40947 -0.40202 -0.38735 -0.37961 -0.37476 -0.37084 -0.36404 -0.36276 -0.36097 -0.35674 -0.35300 -0.34785 -0.34104 -0.33034 -0.32778 -0.32703 -0.32129 -0.30007 -0.29638 -0.24924 -0.24148 -0.23547 -0.21894 -0.21399 -0.20592 -0.17976 0.02223 0.02610 0.02696 0.03816 0.04399 0.04740 0.05396 0.05807 0.06501 0.07108 0.07248 0.07581 0.07833 0.08399 0.08937 0.09127 0.10741 0.11096 0.11292 0.11663 0.12055 0.12832 0.13265 0.13743 0.14060 0.14596 0.14693 0.14885 0.15371 0.16169 0.16714 0.17452 0.18055 0.18523 0.18770 0.19414 0.19690 0.20532 0.20992 0.21141 0.21721 0.22335 0.22988 0.23936 0.24150 0.24880 0.25532 0.25893 0.26509 0.26864 0.27730 0.28014 0.28542 0.28959 0.29630 0.30025 0.30613 0.30728 0.31849 0.32417 0.33273 0.34037 0.34484 0.34686 0.34881 0.35282 0.35994 0.36340 0.36678 0.36829 0.37191 0.37853 0.38726 0.38967 0.39322 0.39910 0.40296 0.40701 0.40964 0.41338 0.41499 0.41991 0.42211 0.42609 0.42781 0.43136 0.43583 0.43837 0.44041 0.44289 0.44508 0.45080 0.45571 0.46253 0.46733 0.47023 0.47651 0.48124 0.48856 0.48892 0.49784 0.49990 0.50466 0.51613 0.52208 0.52455 0.52755 0.53154 0.54299 0.54757 0.56078 0.56718 0.56966 0.57744 0.58559 0.59292 0.60351 0.60631 0.61304 0.61366 0.61681 0.62758 0.63223 0.63908 0.64520 0.65352 0.66459 0.67714 0.67939 0.68185 0.69191 0.70167 0.71372 0.71782 0.72168 0.73641 0.75619 0.76987 0.77576 0.78092 0.78546 0.79458 0.80502 0.81281 0.81485 0.82796 0.83181 0.83539 0.84412 0.84712 0.85352 0.85818 0.86524 0.87509 0.88040 0.89154 0.89862 0.90482 0.92329 0.92607 0.94031 0.94571 0.95652 0.96613 0.97404 0.97912 0.98011 0.98614 0.99127 1.00521 1.01040 1.01547 1.01825 1.02672 1.04406 1.05877 1.06629 1.07926 1.08799 1.10154 1.11459 1.12520 1.14282 1.14911 1.16558 1.17262 1.17867 1.19801 1.20789 1.21138 1.21342 1.22954 1.23332 1.24475 1.24941 1.27025 1.29106 1.31178 1.31959 1.32528 1.33537 1.35711 1.36485 1.37037 1.37673 1.38271 1.38862 1.40217 1.40648 1.40994 1.42210 1.43068 1.44464 1.45197 1.45469 1.46522 1.47527 1.48890 1.48973 1.49897 1.50809 1.51086 1.51744 1.52253 1.52542 1.53487 1.54555 1.54998 1.55383 1.56141 1.56783 1.57171 1.57768 1.57998 1.58496 1.59080 1.59678 1.59785 1.60397 1.61389 1.62636 1.63024 1.64700 1.65405 1.66317 1.67355 1.68061 1.69838 1.70276 1.70968 1.71798 1.72216 1.73094 1.73962 1.74824 1.76094 1.76978 1.77818 1.79462 1.79921 1.82198 1.82419 1.83545 1.83999 1.84543 1.85282 1.86692 1.86816 1.88566 1.89174 1.90440 1.90586 1.91590 1.91893 1.92962 1.93166 1.93755 1.94849 1.95925 1.96217 1.96955 1.97593 1.98755 1.99897 2.01647 2.02472 2.03120 2.05079 2.06527 2.07231 2.07570 2.09498 2.10326 2.10597 2.11185 2.12266 2.12716 2.13165 2.14792 2.16474 2.16798 2.17772 2.20496 2.21176 2.21771 2.23922 2.24134 2.26565 2.26686 2.27466 2.27852 2.28281 2.28563 2.30071 2.30590 2.31403 2.32530 2.33487 2.34940 2.35871 2.36983 2.37448 2.38449 2.40061 2.40411 2.41860 2.42753 2.43281 2.43642 2.44087 2.45184 2.45739 2.46522 2.46904 2.47968 2.48388 2.50050 2.50381 2.50758 2.51281 2.52100 2.53533 2.54950 2.55152 2.56007 2.56384 2.57489 2.58064 2.59451 2.60155 2.60884 2.62148 2.62905 2.63521 2.64582 2.65226 2.65905 2.66575 2.67348 2.68415 2.69223 2.69852 2.70571 2.71334 2.72176 2.74155 2.74574 2.75624 2.75761 2.76967 2.78029 2.78050 2.79399 2.79945 2.81250 2.81946 2.82389 2.82891 2.83598 2.84327 2.85291 2.85487 2.87536 2.87906 2.88842 2.89423 2.90288 2.91128 2.91724 2.92505 2.93198 2.94747 2.95485 2.96213 2.97697 2.97756 2.98163 2.98901 2.99052 3.00527 3.00668 3.02003 3.02503 3.04629 3.05426 3.05761 3.06857 3.07871 3.08997 3.09317 3.10552 3.10693 3.11543 3.12216 3.13536 3.14579 3.15078 3.15467 3.16122 3.17677 3.18436 3.18999 3.20568 3.21255 3.21951 3.22135 3.22605 3.23515 3.24543 3.26509 3.27438 3.28524 3.29491 3.29958 3.30215 3.30467 3.32200 3.33527 3.35866 3.36546 3.37719 3.37941 3.38216 3.39669 3.40178 3.40672 3.41144 3.41904 3.42862 3.43448 3.43913 3.44083 3.45062 3.45879 3.47284 3.47995 3.48202 3.49853 3.50692 3.50891 3.51002 3.51695 3.52688 3.53180 3.55477 3.56038 3.57458 3.58091 3.59050 3.59472 3.60227 3.61229 3.61326 3.63271 3.63634 3.66460 3.67450 3.67906 3.68895 3.71115 3.71531 3.73653 3.74937 3.75985 3.77766 3.79000 3.79823 3.82129 3.83994 3.84944 3.87626 3.89735 3.90081 3.90551 3.91621 3.92521 3.93585 3.96678 3.97178 3.97702 3.98785 3.98829 4.01141 4.02031 4.04364 4.07548 4.10537 4.11988 4.13551 4.14083 4.16649 4.18619 4.19313 4.22239 4.22683 4.24696 4.24872 4.27372 4.29473 4.32078 4.32523 4.34569 4.35440 4.36389 4.38208 4.38571 4.41684 4.43291 4.45350 4.48327 4.49722 4.50947 4.51752 4.53829 4.56159 4.58925 4.63364 4.64256 4.67775 4.69218 4.70984 4.77432 4.79454 4.80160 4.85841 4.87901 4.91043 4.93202 4.94406 4.95074 4.96094 4.96421 4.98437 4.99358 5.02986 5.10581 5.19729 5.21612 5.21935 5.22031 5.23590 5.26079 5.27367 5.28696 5.28943 5.31074 5.31130 5.32597 5.33161 5.33601 5.33896 5.35679 5.37041 5.37700 5.39005 5.39646 5.40289 5.41213 5.41841 5.41995 5.44069 5.44275 5.45238 5.49331 5.50013 5.50272 5.54009 5.56016 5.58414 5.59636 5.60641 5.64832 5.66402 5.69373 5.74628 5.77369 5.80531 5.81825 5.85404 5.89371 5.91877 5.93296 5.95387 5.95699 5.96430 5.97572 6.04708 6.05845 6.08974 6.11245 6.14021 6.21660 6.26832 6.27852 6.40247 6.42468 6.42851 6.46165 6.48385 6.50020 6.57877 6.61354 6.62217 6.65279 6.83516 6.86734 6.87262 6.95830 6.96507 7.01072 7.04491 7.11741 7.20231 7.20609 7.23316 7.31070 7.42231 7.54523 7.71010 22.47902 22.49624 22.53317 22.56382 22.60233 22.62046 22.65093 22.66093 22.95365 23.03008 24.15219 32.18857 32.45208 32.56802 32.72495 43.95698 44.14376 44.17342 44.33141 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O -0.680526 0.251476 0.096619 -0.650402 -0.079557 0.092962 0.025154 0.082473 0.204923 -0.604227 0.150761 0.200229 0.187044 0.022089 0.040180 0.025549 -0.638887 0.025424 0.369817 0.357545 -0.651184 0.129202 -0.112545 0.073676 0.089853 0.149853 0.114053 0.102106 -0.134419 -0.198735 -0.165991 0.125997 0.121611 0.127911 0.135082 0.127109 0.124320 0.128780 0.131148 0.124820 0.831823 -0.422961 -0.430156 -0.00000 6.31124791e+00 3.14998188e+00 -7.57484964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.0416 8.0065 -1.9253 18.0317 -38.1212 -135.4547 -113.4479 14.7894 -1.3969 8.5486 57.5534 -39.7801 -17.7732 14.7894 -1.3969 8.5486 194.6977 45.2083 -3.0552 8.6428 136.9668 -3.6591 19.5159 16.3660 -19.3290 -6.9012 -4041.2082 -2718.5455 -787.7189 -165.5452 -77.6040 141.5733 110.2407 -7.3496 5.8601 -1223.0503 -1069.4092 -574.5979 97.7147 -41.1206 -11.5910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.765561 6.586E-9 5.869E-6 35.2673767,-24.6462783,-10.6210983,24.3052379,-4.9621131,-2.2635033 C01 [X(C11H24N4O4)] -5.5236081 -4.4153386 0.5679421 0.000006008 -0.000005196 -0.000006036 -0.000010577 0.000017161 -0.000002276 -0.000001493 -0.000003649 -0.000001097 0.000007592 -0.000029294 -0.000011639 -0.000000097 0.000005907 0.000005487 -0.000000453 0.000001170 -0.000003263 0.000007142 0.000003044 0.000001516 0.000001128 0.000002026 -0.000002568 -0.000003834 0.000000711 -0.000010356 0.000008731 0.000020501 0.000006706 0.000006852 -0.000012489 0.000004375 -0.000011601 -0.000006027 -0.000007593 -0.000004786 0.000004100 -0.000007005 -0.000003222 0.000002964 -0.000004120 0.000002375 -0.000000120 -0.000004238 -0.000000446 -0.000000517 -0.000005009 0.000002298 -0.000000245 -0.000002826 0.000002065 0.000000648 -0.000005591 0.000000693 0.000001127 -0.000003077 0.000003471 0.000022082 0.000003997 0.000000034 -0.000011504 0.000002773 -0.000004387 -0.000003134 -0.000002818 0.000000516 0.000002493 0.000001433 0.000000433 -0.000000342 0.000003042 0.000001739 -0.000001318 0.000003549 -0.000001011 0.000000377 0.000004276 0.000001878 0.000000548 0.000001128 -0.000000793 0.000000600 0.000000044 0.000003508 0.000000054 0.000000469 -0.000004198 -0.000003581 0.000007344 -0.000001786 0.000001326 0.000009752 0.000002509 0.000001826 0.000004686 0.000000714 0.000001688 0.000004641 0.000001196 0.000001778 0.000002210 -0.000001657 0.000000191 0.000004124 -0.000000226 -0.000000491 0.000004207 0.000000060 0.000000093 -0.000000219 -0.000000754 -0.000000813 0.000005239 -0.000002755 -0.000001783 0.000007073 0.000000260 0.000000856 0.000006196 -0.000003712 -0.000005551 -0.000009093 -0.000001512 -0.000003603 -0.000000920 -0.000001904 -0.000003616 -0.000004524 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2978,2.7214,-.2185;-.5646,2.0029,-1.0766;-.8303,1.8937,-2.1219;.528,1.4122,-.5566;.49,1.7894,.7594;1.2513,1.474,1.4602;-.6166,2.5822,.9615;-.9547,3.0613,1.8704;2.6005,.8968,-.9337;3.6045,.7864,-.8069;3.8539,-.3867,.0209;3.9904,.633,-1.7321;5.3043,-.4384,.4283;3.591,-1.3377,-.4635;3.2312,-.318,.9165;5.9407,-.4449,-.4669;5.5116,-1.612,1.202;5.5621,.4616,.9994;6.4356,-1.6298,1.4714;.626,-.3957,-.763;.4261,-1.3648,-.7919;-.9648,-1.4712,-.9957;-1.6774,-.9896,.2542;-1.1842,-2.5216,-1.194;-1.2807,-.8981,-1.8748;-3.1867,-.9589,.1792;-1.4301,-1.6321,1.0986;-1.3723,.0292,.4967;-3.6927,-.4878,1.5029;-3.6496,-.0041,-.8716;-3.7358,-2.3173,-.0973;-3.3593,-1.1798,2.2708;-4.7779,-.457,1.4684;-3.293,.5051,1.6919;-3.3563,-.3713,-1.8494;-4.7326,.0622,-.8165;-3.1972,.9664,-.6789;-3.3569,-3.0054,.6532;-3.4293,-2.6337,-1.0891;-4.8195,-2.2663,-.0473;2.2499,3.4441,-1.8961;2.2431,4.0786,-.9264;2.2763,2.8444,-2.8885; Gaussian 16 GINC-C0165 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] 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 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;11;13;22;23;29;30;31;41;1;4;10;26;17;21;42;43;3;6;8;9;12;14;15;16;18;19;20;24;25;27;28;32;33;34;35;36;37;38;39;40/rA:43nN0C0H0N0C0H0C0H0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2978,2.7214,-.2185;-.5646,2.0029,-1.0766;-.8303,1.8937,-2.1219;.528,1.4122,-.5566;.49,1.7894,.7594;1.2513,1.474,1.4602;-.6166,2.5822,.9615;-.9547,3.0613,1.8704;2.6005,.8968,-.9337;3.6045,.7864,-.8069;3.8539,-.3867,.0209;3.9904,.633,-1.7321;5.3043,-.4384,.4283;3.591,-1.3377,-.4635;3.2312,-.318,.9165;5.9407,-.4449,-.4669;5.5116,-1.612,1.2021;5.5621,.4616,.9994;6.4356,-1.6298,1.4714;.626,-.3957,-.763;.4261,-1.3648,-.7919;-.9648,-1.4712,-.9957;-1.6774,-.9896,.2542;-1.1842,-2.5216,-1.194;-1.2807,-.8981,-1.8748;-3.1867,-.9589,.1792;-1.4301,-1.6321,1.0986;-1.3723,.0292,.4967;-3.6927,-.4878,1.5029;-3.6496,-.0041,-.8716;-3.7358,-2.3173,-.0973;-3.3593,-1.1798,2.2708;-4.7779,-.457,1.4684;-3.293,.5051,1.6919;-3.3563,-.3713,-1.8494;-4.7326,.0622,-.8165;-3.1972,.9664,-.6789;-3.3569,-3.0054,.6532;-3.4293,-2.6337,-1.0891;-4.8195,-2.2663,-.0473;2.2499,3.4441,-1.8961;2.2431,4.0786,-.9264;2.2763,2.8444,-2.8885; 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 14 12 1 14 12 1 12 1 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 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 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 2 0 1 2 0 1 0 1 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 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 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 1 2 2 4 4 4 5 5 7 9 10 10 11 11 11 12 13 13 13 17 20 21 22 22 22 23 23 23 26 26 26 29 29 29 30 30 30 31 31 31 41 41 2 7 3 4 5 9 20 6 7 8 10 11 12 13 14 15 43 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 1.338 1.3696 1.084 1.3466 1.3695 2.1686 1.8223 1.0817 1.3762 1.0817 1.018 1.4573 1.0141 1.5074 1.0991 1.093 3.0275 1.0984 1.4209 1.0967 0.9626 0.9899 1.4098 1.5172 1.0913 1.0959 1.5115 1.0895 1.0908 1.4934 1.4934 1.4911 1.0862 1.0861 1.0869 1.0849 1.0864 1.088 1.0864 1.0852 1.0861 1.1588 1.1599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 9 4 4 6 1 1 5 9 9 11 10 10 10 13 13 14 10 11 11 11 16 16 17 13 4 20 21 21 21 23 23 24 22 22 22 26 26 27 23 23 23 29 29 30 26 26 26 32 32 33 26 26 26 35 35 36 26 26 26 38 38 39 12 1 2 2 2 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 11 11 11 11 11 11 12 13 13 13 13 13 13 17 20 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 43 7 3 4 4 5 9 20 9 20 20 6 7 7 5 8 8 11 12 12 13 14 15 14 15 15 43 16 17 18 17 18 18 19 21 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 103.0266 122.5581 115.6298 121.8109 103.1645 144.3451 115.7868 105.018 112.5571 72.1321 121.507 108.7886 129.7036 109.3904 121.5656 129.0415 109.0763 106.1487 109.3467 110.2304 113.9062 108.5065 108.6343 109.1975 106.2159 91.286 109.7227 108.4168 109.8057 110.7523 107.0405 111.0959 107.9237 164.5177 106.0952 108.6873 107.2919 111.1516 111.152 111.0716 107.43 115.7588 110.1611 110.38 106.09 105.7459 108.3579 107.5062 110.944 111.0023 108.4788 109.0862 109.7454 108.759 108.624 108.5248 110.3152 110.2549 110.31 109.5076 108.1961 108.4695 109.6272 110.4371 110.5579 108.6931 109.338 108.4297 110.3751 110.2377 109.7281 93.6546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 4 42 4 42 9 41 9 41 10 43 10 43 41 9 41 9 -1 -1 -2 -2 179.3234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9112 160.4444 181.2441 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 7 7 2 2 1 1 1 3 3 3 2 2 9 9 20 20 2 2 5 5 20 20 2 5 9 4 4 6 6 9 9 9 12 12 12 9 11 10 10 10 14 14 14 15 15 15 10 11 16 18 4 20 20 20 21 21 21 24 24 24 25 25 25 22 22 22 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 23 23 23 29 29 29 31 31 31 23 23 23 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 13 13 13 20 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 2 7 7 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 20 20 20 7 7 7 7 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 43 17 17 17 21 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 3 4 5 8 5 9 20 5 9 20 6 7 6 7 6 7 11 12 11 12 11 12 21 21 21 1 8 1 8 13 14 15 13 14 15 43 43 16 17 18 16 17 18 16 17 18 41 19 19 19 22 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.6391 0.0217 -0.0167 179.4698 -0.0175 -141.5147 123.3859 -179.638 38.8648 -56.2346 -179.7125 0.0054 -21.7814 157.9366 54.7714 -125.5106 -158.6265 -35.2201 67.4032 -169.1904 -43.6525 79.754 -46.6779 71.6538 170.913 0.0073 -179.4294 179.6948 0.2581 -170.0072 67.5913 -50.475 74.3141 -48.0875 -166.1538 43.9427 161.4772 -57.4132 -178.4844 59.9733 68.0407 -53.0305 -174.5728 -176.5253 62.4035 -59.1388 29.4363 -179.0065 60.5603 -58.2604 26.7744 -68.8218 170.8965 53.7138 176.5435 -63.1268 56.4976 -65.5963 54.7334 174.3578 53.9595 174.2892 -66.0864 178.8911 -62.6466 59.6582 56.3792 174.8415 -62.8537 -58.5754 59.887 -177.8083 -60.015 179.8937 59.9454 179.9455 59.8542 -60.0941 60.4367 -59.6547 -179.603 66.4657 -174.0909 -54.124 -175.6619 -56.2185 63.7484 -56.5671 62.8763 -177.1567 54.7594 -65.7893 174.6053 -63.5215 175.9298 56.3243 177.7577 57.209 -62.3964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00051 0.00096 0.00143 0.00176 0.00192 0.00261 0.00305 0.00326 0.00392 0.00415 0.00418 0.00475 0.00535 0.00797 0.00907 0.01045 0.01066 0.01475 0.01602 0.01712 0.01953 0.02331 0.02502 0.03240 0.03672 0.03778 0.04396 0.04495 0.04577 0.04587 0.04611 0.04624 0.04637 0.04659 0.04701 0.04815 0.04847 0.05084 0.05188 0.05504 0.05661 0.06042 0.06275 0.06396 0.06902 0.07307 0.08305 0.08897 0.09947 0.10344 0.10369 0.10453 0.11046 0.11463 0.11850 0.11957 0.12502 0.12517 0.12709 0.13581 0.14005 0.14390 0.14491 0.14905 0.15012 0.16787 0.17074 0.17176 0.17363 0.17812 0.17879 0.18347 0.19341 0.19477 0.20513 0.21856 0.23114 0.23133 0.24097 0.24834 0.27544 0.29755 0.29904 0.30402 0.31132 0.31249 0.31883 0.32249 0.32372 0.32563 0.33395 0.33469 0.34224 0.34564 0.34833 0.34905 0.35268 0.35290 0.35369 0.35422 0.35487 0.35513 0.35535 0.35559 0.35725 0.35950 0.36277 0.36402 0.37593 0.38276 0.38820 0.41039 0.42011 0.43520 0.44128 0.45278 0.46115 0.52152 0.53547 0.66478 0.96941 1.15833 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00066364 0.00000085 0.00000032 0.00000012 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 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 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 2.52840 2.58823 2.04851 2.54467 2.58805 4.09811 3.44366 2.04415 2.60064 2.04403 1.92371 2.75383 1.91636 2.84859 2.07708 2.06546 5.72119 2.07564 2.68515 2.07241 1.81900 1.87067 2.66412 2.86708 2.06217 2.07097 2.85623 2.05883 2.06139 2.82210 2.82207 2.81772 2.05264 2.05252 2.05387 2.05021 2.05298 2.05595 2.05300 2.05065 2.05242 2.18985 2.19182 1.79815 2.13904 2.01812 2.12600 1.80056 2.51930 2.02086 1.83291 1.96449 1.25894 2.12070 1.89872 2.26376 1.90922 2.12172 2.25220 1.90374 1.85264 1.90846 1.92388 1.98804 1.89380 1.89603 1.90586 1.85382 1.59324 1.91502 1.89223 1.91647 1.93299 1.86821 1.93899 1.88362 2.87138 1.85171 1.89695 1.87260 1.93996 1.93997 1.93856 1.87501 2.02037 1.92267 1.92649 1.85162 1.84561 1.89120 1.87634 1.93634 1.93736 1.89331 1.90391 1.91542 1.89820 1.89585 1.89412 1.92536 1.92431 1.92527 1.91127 1.88838 1.89315 1.91336 1.92749 1.92960 1.89705 1.90831 1.89246 1.92641 1.92401 1.91512 1.63458 3.12978 3.17495 2.80028 3.16331 3.13529 0.00038 -0.00029 3.13234 -0.00031 -2.46990 2.15349 -3.13527 0.67832 -0.98148 -3.13658 0.00009 -0.38016 2.75651 0.95594 -2.19057 -2.76855 -0.61471 1.17641 -2.95293 -0.76188 1.39197 -0.81468 1.25059 2.98299 0.00013 -3.13163 3.13627 0.00450 -2.96718 1.17969 -0.88096 1.29703 -0.83928 -2.89993 0.76695 2.81831 -1.00205 -3.11514 1.04673 1.18753 -0.92556 -3.04687 -3.08095 1.08915 -1.03217 0.51376 -3.12425 1.05698 -1.01684 0.46730 -1.20117 2.98271 0.93748 3.08126 -1.10177 0.98607 -1.14487 0.95528 3.04312 0.94177 3.04192 -1.15342 3.12224 -1.09339 1.04123 0.98400 3.05156 -1.09700 -1.02233 1.04522 -3.10334 -1.04746 3.13974 1.04624 3.14064 1.04465 -1.04884 1.05482 -1.04117 -3.13466 1.16004 -3.03846 -0.94464 -3.06588 -0.98120 1.11262 -0.98728 1.09740 -3.09197 0.95573 -1.14824 3.04744 -1.10866 3.07055 0.98305 3.10246 0.99849 -1.08902 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00004 0.00003 -0.00075 -0.00104 -0.00001 -0.00002 -0.00000 0.00003 0.00008 0.00002 -0.00003 -0.00001 -0.00000 -0.00223 0.00000 0.00001 -0.00000 -0.00000 0.00012 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00040 0.00055 -0.00062 0.00028 0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00015 -0.00023 -0.00012 0.00001 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00081 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00008 -0.00007 -0.00009 0.00005 -0.00002 0.00003 -0.00000 0.00003 0.00013 -0.00003 -0.00006 -0.00001 -0.00004 0.00001 -0.00003 -0.00000 0.00006 0.00001 -0.00005 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00040 0.00049 -0.00003 0.00064 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00254 0.00064 0.00003 0.00260 0.00070 -0.00001 0.00001 -0.00148 -0.00145 -0.00084 -0.00081 -0.00094 -0.00160 0.00124 0.00057 0.00081 0.00014 0.00022 0.00081 0.00033 0.00000 -0.00001 0.00003 0.00002 -0.00035 -0.00037 -0.00033 0.00008 0.00005 0.00009 -0.00042 -0.00079 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00004 0.00029 0.00028 0.00029 -0.00063 -0.00014 -0.00016 -0.00021 0.00029 0.00035 0.00030 0.00032 0.00038 0.00033 0.00038 0.00044 0.00039 0.00047 0.00046 0.00051 0.00043 0.00042 0.00048 0.00044 0.00043 0.00049 0.00015 0.00015 0.00015 0.00017 0.00017 0.00017 0.00018 0.00018 0.00018 0.00023 0.00025 0.00025 0.00019 0.00022 0.00021 0.00014 0.00017 0.00016 0.00011 0.00009 0.00010 0.00014 0.00012 0.00013 0.00016 0.00014 0.00015 -0.00004 0.00001 -0.00000 0.00004 0.00003 -0.00075 -0.00104 -0.00001 -0.00002 -0.00000 0.00003 0.00008 0.00002 -0.00003 -0.00001 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-0.00145 -0.00084 -0.00081 -0.00094 -0.00160 0.00124 0.00057 0.00081 0.00014 0.00022 0.00081 0.00033 0.00000 -0.00001 0.00003 0.00002 -0.00035 -0.00037 -0.00033 0.00008 0.00005 0.00009 -0.00042 -0.00079 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00004 0.00029 0.00028 0.00029 -0.00063 -0.00014 -0.00016 -0.00021 0.00029 0.00035 0.00030 0.00032 0.00038 0.00033 0.00038 0.00044 0.00039 0.00047 0.00046 0.00051 0.00043 0.00042 0.00048 0.00044 0.00043 0.00049 0.00015 0.00015 0.00015 0.00017 0.00017 0.00017 0.00018 0.00018 0.00018 0.00023 0.00025 0.00025 0.00019 0.00022 0.00021 0.00014 0.00017 0.00016 0.00011 0.00009 0.00010 0.00014 0.00012 0.00013 0.00016 0.00014 0.00015 2.52836 2.58824 2.04851 2.54471 2.58807 4.09735 3.44262 2.04414 2.60062 2.04403 1.92374 2.75390 1.91637 2.84856 2.07707 2.06546 5.71896 2.07565 2.68516 2.07241 1.81900 1.87079 2.66413 2.86709 2.06217 2.07096 2.85623 2.05883 2.06138 2.82209 2.82206 2.81772 2.05264 2.05252 2.05387 2.05021 2.05298 2.05595 2.05300 2.05065 2.05241 2.18985 2.19183 1.79817 2.13907 2.01811 2.12598 1.80055 2.51890 2.02141 1.83229 1.96477 1.25968 2.12069 1.89872 2.26376 1.90922 2.12171 2.25221 1.90359 1.85242 1.90834 1.92389 1.98797 1.89380 1.89608 1.90586 1.85382 1.59405 1.91503 1.89222 1.91648 1.93299 1.86821 1.93898 1.88363 2.87130 1.85164 1.89686 1.87265 1.93994 1.94000 1.93856 1.87504 2.02050 1.92264 1.92643 1.85161 1.84558 1.89121 1.87631 1.93633 1.93742 1.89332 1.90386 1.91543 1.89820 1.89585 1.89413 1.92536 1.92431 1.92527 1.91128 1.88840 1.89316 1.91336 1.92746 1.92958 1.89707 1.90834 1.89244 1.92640 1.92400 1.91510 1.63418 3.13028 3.17492 2.80093 3.16333 3.13527 0.00041 -0.00031 3.13233 -0.00034 -2.46736 2.15413 -3.13525 0.68092 -0.98078 -3.13659 0.00011 -0.38163 2.75506 0.95510 -2.19139 -2.76949 -0.61631 1.17765 -2.95236 -0.76107 1.39211 -0.81447 1.25141 2.98332 0.00013 -3.13164 3.13630 0.00452 -2.96753 1.17932 -0.88129 1.29710 -0.83923 -2.89984 0.76652 2.81752 -1.00208 -3.11517 1.04671 1.18746 -0.92563 -3.04694 -3.08099 1.08911 -1.03220 0.51372 -3.12397 1.05726 -1.01655 0.46667 -1.20130 2.98255 0.93727 3.08156 -1.10142 0.98637 -1.14455 0.95565 3.04344 0.94215 3.04236 -1.15304 3.12271 -1.09293 1.04174 0.98444 3.05198 -1.09653 -1.02189 1.04565 -3.10285 -1.04731 3.13989 1.04640 3.14081 1.04482 -1.04867 1.05500 -1.04099 -3.13448 1.16027 -3.03821 -0.94439 -3.06569 -0.98098 1.11283 -0.98714 1.09757 -3.09181 0.95584 -1.14815 3.04754 -1.10852 3.07068 0.98318 3.10261 0.99862 -1.08887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002961 0.000664 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.006066e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 733 A 733 1161 828 75 75 1533.8564168971 43 43 43 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 1.337969 0.000000 2.127521 1.084025 0.000000 2.272024 1.346580 2.127742 0.000000 2.240848 2.128128 3.171160 1.369536 0.000000 3.297312 3.164276 4.164201 2.143399 1.081716 0.000000 1.369634 2.119476 3.166525 2.232404 1.376199 2.228450 0.000000 2.144037 3.155520 4.161374 3.287597 2.222420 2.748546 1.081653 0.000000 4.363204 3.355864 3.765129 2.168624 2.849167 2.807857 4.096591 5.018738 0.000000 5.303131 4.351343 4.756373 3.149425 3.627622 3.339137 4.916280 5.755844 1.017985 0.000000 6.021418 5.141750 5.633250 3.824987 4.073870 3.508105 5.448312 6.199338 2.032137 1.457262 0.000000 5.883724 4.801567 4.998149 3.738614 4.449509 4.289564 5.681515 6.582504 1.624476 1.014092 2.032518 0.000000 7.347799 6.532101 7.040984 5.216016 5.315050 4.598704 6.668190 7.314523 3.308807 2.432099 1.507408 2.746099 0.000000 6.359003 5.366987 5.721935 4.117312 4.570613 4.132802 5.924535 6.742530 2.489016 2.151723 1.099145 2.377435 2.130544 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0.3954410 0.1867786 0.1459652 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= 812 810 811 812 812 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.765561001363 -953.765561001 1 9.498932563565e+02 -5.297823109058e+03 1.860301053236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13109 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= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.82D+02 4.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 7.11D+01 2.11D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 1.36D+00 1.03D-01. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 1.51D-02 1.40D-02. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 6.15D-05 5.91D-04. 124 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.95D-07 2.45D-05. 55 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 4.61D-10 1.21D-06. 4 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 7.85D-13 7.65D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 2.34D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 831 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.197 -14.935 233.531 -0.036 -5.349 253.191 266.451 -23.663 266.207 0.246 -9.600 310.713 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT39451.700S 2026-05-19T16:33:09.000 -19.02810 -19.02795 -18.96048 -18.95508 -14.30541 -14.14063 -14.13270 -14.12841 -10.21038 -10.09743 -10.09439 -10.09257 -10.09180 -10.08906 -10.08109 -10.05763 -10.05193 -10.02953 -10.02890 -1.11318 -1.07460 -0.99093 -0.98980 -0.98047 -0.92045 -0.83888 -0.77609 -0.73061 -0.70784 -0.70561 -0.67818 -0.65818 -0.62794 -0.57258 -0.55433 -0.51885 -0.50902 -0.50211 -0.49238 -0.48885 -0.48062 -0.47596 -0.46944 -0.46537 -0.46413 -0.46182 -0.44803 -0.43397 -0.41892 -0.40947 -0.40202 -0.38735 -0.37961 -0.37476 -0.37084 -0.36404 -0.36276 -0.36097 -0.35674 -0.35300 -0.34785 -0.34104 -0.33034 -0.32778 -0.32703 -0.32129 -0.30007 -0.29638 -0.24924 -0.24148 -0.23547 -0.21894 -0.21399 -0.20592 -0.17976 0.02223 0.02610 0.02696 0.03816 0.04399 0.04740 0.05396 0.05807 0.06501 0.07108 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0.73641 0.75619 0.76987 0.77576 0.78092 0.78546 0.79458 0.80502 0.81281 0.81485 0.82796 0.83181 0.83539 0.84412 0.84712 0.85352 0.85818 0.86524 0.87509 0.88040 0.89154 0.89862 0.90482 0.92329 0.92607 0.94031 0.94571 0.95652 0.96613 0.97404 0.97912 0.98011 0.98614 0.99127 1.00521 1.01040 1.01547 1.01825 1.02672 1.04406 1.05877 1.06629 1.07926 1.08799 1.10154 1.11459 1.12520 1.14282 1.14911 1.16558 1.17262 1.17867 1.19801 1.20789 1.21138 1.21342 1.22954 1.23332 1.24475 1.24941 1.27025 1.29106 1.31178 1.31959 1.32528 1.33537 1.35711 1.36485 1.37037 1.37673 1.38271 1.38862 1.40217 1.40648 1.40994 1.42210 1.43068 1.44464 1.45197 1.45469 1.46522 1.47527 1.48890 1.48973 1.49897 1.50809 1.51086 1.51744 1.52253 1.52542 1.53487 1.54555 1.54998 1.55383 1.56141 1.56783 1.57171 1.57768 1.57998 1.58496 1.59080 1.59678 1.59785 1.60397 1.61389 1.62636 1.63024 1.64700 1.65405 1.66317 1.67355 1.68061 1.69838 1.70276 1.70968 1.71798 1.72216 1.73094 1.73962 1.74824 1.76094 1.76978 1.77818 1.79462 1.79921 1.82198 1.82419 1.83545 1.83999 1.84543 1.85282 1.86692 1.86816 1.88566 1.89174 1.90440 1.90586 1.91590 1.91893 1.92962 1.93166 1.93755 1.94849 1.95925 1.96217 1.96955 1.97593 1.98755 1.99898 2.01647 2.02472 2.03120 2.05079 2.06527 2.07231 2.07570 2.09498 2.10326 2.10597 2.11185 2.12266 2.12716 2.13165 2.14792 2.16474 2.16798 2.17772 2.20496 2.21176 2.21771 2.23922 2.24134 2.26565 2.26686 2.27466 2.27852 2.28281 2.28563 2.30071 2.30590 2.31403 2.32530 2.33487 2.34940 2.35871 2.36983 2.37448 2.38449 2.40061 2.40411 2.41860 2.42753 2.43281 2.43642 2.44087 2.45184 2.45739 2.46522 2.46904 2.47968 2.48388 2.50050 2.50381 2.50758 2.51281 2.52100 2.53533 2.54950 2.55152 2.56007 2.56384 2.57489 2.58064 2.59451 2.60155 2.60884 2.62148 2.62905 2.63521 2.64582 2.65226 2.65905 2.66575 2.67348 2.68415 2.69223 2.69852 2.70571 2.71334 2.72176 2.74155 2.74574 2.75624 2.75761 2.76967 2.78029 2.78050 2.79399 2.79945 2.81250 2.81946 2.82389 2.82891 2.83598 2.84327 2.85291 2.85487 2.87536 2.87906 2.88842 2.89423 2.90288 2.91128 2.91724 2.92505 2.93198 2.94747 2.95485 2.96213 2.97697 2.97756 2.98163 2.98901 2.99052 3.00527 3.00668 3.02003 3.02503 3.04629 3.05426 3.05761 3.06857 3.07871 3.08997 3.09317 3.10552 3.10693 3.11543 3.12216 3.13536 3.14579 3.15078 3.15467 3.16122 3.17677 3.18436 3.18999 3.20568 3.21255 3.21951 3.22135 3.22605 3.23515 3.24543 3.26509 3.27438 3.28524 3.29491 3.29958 3.30215 3.30467 3.32200 3.33527 3.35866 3.36546 3.37719 3.37941 3.38216 3.39669 3.40178 3.40672 3.41144 3.41904 3.42862 3.43448 3.43913 3.44083 3.45062 3.45879 3.47284 3.47995 3.48202 3.49853 3.50692 3.50891 3.51002 3.51695 3.52688 3.53180 3.55477 3.56038 3.57458 3.58091 3.59050 3.59472 3.60227 3.61229 3.61326 3.63271 3.63634 3.66460 3.67450 3.67906 3.68895 3.71115 3.71531 3.73653 3.74937 3.75985 3.77766 3.79000 3.79823 3.82129 3.83994 3.84944 3.87626 3.89735 3.90080 3.90551 3.91621 3.92521 3.93585 3.96678 3.97178 3.97702 3.98785 3.98829 4.01141 4.02031 4.04364 4.07548 4.10537 4.11988 4.13551 4.14083 4.16649 4.18619 4.19313 4.22239 4.22683 4.24696 4.24872 4.27372 4.29473 4.32078 4.32523 4.34569 4.35440 4.36389 4.38208 4.38571 4.41684 4.43291 4.45350 4.48327 4.49722 4.50947 4.51752 4.53829 4.56159 4.58925 4.63365 4.64256 4.67775 4.69218 4.70984 4.77432 4.79454 4.80160 4.85841 4.87901 4.91043 4.93202 4.94406 4.95074 4.96094 4.96421 4.98437 4.99358 5.02986 5.10581 5.19729 5.21612 5.21935 5.22031 5.23590 5.26079 5.27367 5.28696 5.28943 5.31074 5.31130 5.32597 5.33161 5.33601 5.33896 5.35679 5.37041 5.37701 5.39005 5.39646 5.40289 5.41213 5.41841 5.41995 5.44069 5.44275 5.45238 5.49331 5.50013 5.50272 5.54009 5.56016 5.58414 5.59636 5.60641 5.64832 5.66402 5.69373 5.74628 5.77369 5.80531 5.81825 5.85404 5.89371 5.91877 5.93296 5.95387 5.95699 5.96430 5.97572 6.04708 6.05845 6.08974 6.11245 6.14021 6.21660 6.26832 6.27852 6.40247 6.42468 6.42851 6.46165 6.48385 6.50020 6.57877 6.61354 6.62217 6.65279 6.83516 6.86734 6.87262 6.95830 6.96507 7.01072 7.04491 7.11741 7.20231 7.20609 7.23316 7.31070 7.42231 7.54523 7.71010 22.47902 22.49624 22.53317 22.56382 22.60233 22.62046 22.65093 22.66093 22.95365 23.03007 24.15219 32.18857 32.45208 32.56802 32.72495 43.95698 44.14376 44.17342 44.33141 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 N C H N C H C H H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O -0.680525 0.251475 0.096619 -0.650402 -0.079556 0.092962 0.025155 0.082473 0.204923 -0.604227 0.150760 0.200229 0.187044 0.022090 0.040180 0.025550 -0.638887 0.025424 0.369818 0.357545 -0.651186 0.129203 -0.112544 0.073676 0.089853 0.149854 0.114053 0.102106 -0.134419 -0.198735 -0.165991 0.125997 0.121611 0.127910 0.135082 0.127109 0.124320 0.128780 0.131148 0.124820 0.831823 -0.422959 -0.430158 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 10 11 13 17 21 22 23 26 29 30 31 41 42 43 N C N C C N C C O O C C N C C C C O O -0.680525 0.348094 -0.650402 0.013405 0.107628 -0.199075 0.213030 0.238018 -0.269070 -0.293640 0.292732 0.103614 0.149854 0.241099 0.187776 0.218757 0.831823 -0.422959 -0.430158 0.00000 6.31124905e+00 3.14997871e+00 -7.57475026e-01 2.39196760e+02 -1.49348495e+01 2.33530671e+02 -3.62714216e-02 -5.34943019e+00 2.53190712e+02 0.0004 0.0010 0.0012 3.9778 6.1926 10.3480 14.8442 26.2067 29.4975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8505 25.5033 29.2256 36.8793 44.0322 52.5370 56.6278 63.0576 64.3716 68.2010 72.6071 91.2728 94.5521 106.1851 114.2673 120.1170 136.1475 149.8678 158.6499 192.1722 229.0085 244.9668 263.7325 295.8294 299.7431 304.3072 346.4919 363.7251 367.9794 377.2208 445.5982 461.4511 492.1149 528.7291 653.2562 667.8146 669.0424 704.5197 753.8637 772.8637 777.2012 797.1153 824.2805 830.5808 832.3083 911.5906 918.5444 920.9932 936.9803 956.8922 977.6727 997.4144 1055.8954 1070.5419 1079.2027 1081.4876 1092.3013 1101.2773 1107.7953 1118.5747 1134.1379 1148.8252 1159.2568 1181.5552 1208.2037 1217.5343 1240.1924 1246.4138 1255.9551 1269.5623 1288.0348 1304.9126 1311.0662 1325.8900 1352.5954 1359.2589 1370.9436 1381.8962 1410.2906 1432.2587 1435.5868 1440.3678 1458.1171 1462.9496 1468.5482 1470.1406 1473.9773 1476.3287 1480.9488 1485.5601 1487.0774 1488.5532 1497.7576 1504.0282 1506.6480 1521.1321 1528.1234 1660.2635 2419.9352 2981.0233 2990.2500 3025.5845 3038.1057 3076.6473 3080.6385 3081.7490 3082.3307 3090.0320 3102.1830 3153.9829 3179.5211 3190.0311 3195.4926 3197.9843 3204.0944 3204.8149 3209.7101 3211.5671 3218.7603 3252.8706 3417.8160 3532.2044 3807.2324 5.4385 5.3341 7.3761 6.7876 4.6034 4.3742 5.1299 5.9318 4.1103 4.4712 5.7484 4.1180 2.6621 5.2448 4.3069 3.6285 2.5224 2.9131 3.6988 3.6191 3.7824 1.1286 1.0827 1.0738 1.9869 1.0634 3.2798 2.3955 1.3544 2.5779 2.2343 2.7078 4.6707 2.7278 12.5909 9.6707 4.1047 3.6364 1.0738 1.2316 3.3338 1.2067 1.1003 1.3795 1.3625 3.1405 1.4776 3.6628 5.1747 2.5941 2.6431 2.2454 6.0959 1.7721 1.3728 1.5004 2.6036 1.6158 1.4326 4.6873 1.3861 1.3966 1.5267 7.6767 1.2317 1.2673 1.1695 1.6172 1.8091 6.7187 1.9698 1.4706 1.2366 2.7875 1.1359 1.2659 1.2333 15.9095 1.3141 1.2166 1.1805 1.1734 1.1173 1.0487 1.0368 1.0453 1.5492 1.1938 2.0887 1.2942 1.8306 1.2410 1.0726 1.0811 1.0985 1.1962 1.0909 1.0869 12.8684 1.0687 1.0581 1.0634 1.1024 1.0340 1.0952 1.0587 1.0332 1.0340 1.0981 1.1085 1.0916 1.1078 1.0863 1.1081 1.1082 1.1081 1.1077 1.1076 1.1037 1.0723 1.0581 1.0862 1.0668 0.0006 0.0020 0.0037 0.0054 0.0053 0.0071 0.0097 0.0139 0.0100 0.0123 0.0179 0.0202 0.0140 0.0348 0.0331 0.0308 0.0275 0.0385 0.0549 0.0787 0.1169 0.0399 0.0444 0.0554 0.1052 0.0580 0.2320 0.1867 0.1081 0.2161 0.2614 0.3397 0.6664 0.4493 3.1657 2.5411 1.0825 1.0634 0.3595 0.4334 1.1865 0.4517 0.4405 0.5607 0.5561 1.5376 0.7345 1.8305 2.6767 1.3995 1.4885 1.3161 4.0043 1.1966 0.9420 1.0340 1.8303 1.1546 1.0358 3.4554 1.0505 1.0860 1.2088 6.3144 1.0593 1.1069 1.0598 1.4803 1.6814 6.3804 1.9254 1.4754 1.2523 2.8872 1.2244 1.3780 1.3657 17.9002 1.5399 1.4704 1.4334 1.4343 1.3996 1.3224 1.3174 1.3311 1.9831 1.5330 2.6990 1.6828 2.3851 1.6202 1.4176 1.4408 1.4692 1.6307 1.5009 1.7652 44.3998 5.5957 5.5743 5.7353 5.9952 5.7664 6.1237 5.9242 5.7838 5.8172 6.2262 6.4970 6.5017 6.6423 6.5355 6.6770 6.7030 6.7053 6.7235 6.7309 6.7372 6.6851 7.2825 7.9848 9.1107 3.4201 6.5132 3.8890 6.6220 4.2348 2.9867 0.7281 5.6284 1.0033 12.9999 0.8693 1.4626 9.8040 1.2953 4.5238 10.4122 4.1614 21.1394 18.4122 13.9722 7.0684 0.5212 194.0249 0.7446 13.3314 0.8581 2.6339 4.3668 102.0524 1.0943 0.6130 0.5941 4.2018 0.5667 104.2933 42.4097 11.2168 48.5373 149.9180 74.8946 10.6333 9.1707 22.4223 42.9326 2.6204 68.2283 191.2759 24.0690 19.3312 19.8062 34.0964 3.3945 223.8367 10.5585 1.5947 9.5469 1.2215 66.5955 15.4500 157.7497 35.9892 8.7282 2.3969 12.2383 17.8010 7.2680 41.3181 12.2928 0.3145 11.2346 0.8960 7.5306 7.3697 4.3903 3.7871 5.0486 5.7208 1.7394 11.3225 2.8653 2.6485 1.9678 2.3730 1.7446 3.4747 0.7492 4.9124 24.9883 107.2509 25.1572 43.8930 6.6884 43.3453 34.4651 1.1590 61.1554 0.6117 20.8147 1033.4942 123.0473 104.3603 78.3046 69.2919 22.0679 85.0340 22.7486 6.6821 6.1595 84.4119 7.7611 39.7635 2.1769 10.7770 1.8385 1.3017 4.2534 2.1574 6.1862 86.5372 1313.4659 311.0981 66.1694 74.4946 -0.02 -0.00 0.05 0.01 0.01 0.04 0.01 -0.00 0.05 0.03 0.04 0.03 0.02 0.05 0.03 0.04 0.07 0.02 -0.01 0.02 0.04 -0.03 0.02 0.05 0.10 0.05 -0.11 0.07 0.01 -0.18 -0.03 -0.04 -0.01 0.18 0.10 -0.23 -0.08 -0.15 -0.09 0.02 0.06 0.12 -0.12 -0.13 0.07 0.01 -0.06 -0.18 -0.19 -0.20 0.11 -0.15 -0.28 -0.22 -0.23 -0.27 0.05 0.04 0.05 0.06 0.05 0.05 0.07 0.04 0.03 0.03 0.07 -0.01 0.01 0.04 0.03 0.04 0.01 0.04 0.02 0.06 -0.04 -0.03 0.11 -0.01 0.03 0.06 -0.00 0.02 0.11 -0.03 -0.05 0.00 -0.05 -0.02 0.05 -0.07 -0.09 0.16 -0.01 -0.06 0.10 -0.06 -0.09 0.10 0.00 -0.01 -0.05 -0.07 -0.01 0.00 -0.07 -0.07 0.01 -0.04 0.02 0.09 -0.05 -0.10 0.02 -0.08 -0.08 0.05 -0.08 -0.12 -0.06 0.14 0.02 -0.14 0.22 0.04 0.03 0.05 0.00 -0.02 0.02 0.02 -0.03 0.05 0.03 -0.03 0.08 0.03 -0.02 0.05 0.06 -0.01 0.02 0.06 -0.01 0.01 0.08 -0.01 -0.00 0.03 -0.01 -0.03 0.03 -0.05 -0.00 0.13 -0.05 -0.01 0.12 -0.08 0.02 0.01 -0.07 -0.09 0.13 -0.09 0.03 -0.04 -0.08 -0.03 -0.04 -0.08 0.10 0.02 -0.08 -0.07 -0.03 -0.12 0.07 -0.18 -0.08 0.11 0.02 -0.13 0.08 -0.21 -0.01 0.09 0.16 -0.00 0.10 0.21 -0.02 0.08 0.12 0.05 -0.02 0.07 -0.03 0.10 0.15 -0.08 0.12 0.06 0.03 -0.06 -0.05 0.12 -0.05 0.12 0.06 -0.03 0.06 0.15 -0.06 -0.09 -0.06 -0.07 -0.05 0.00 -0.09 -0.13 0.25 -0.05 -0.09 0.14 -0.11 -0.18 0.16 -0.03 -0.02 -0.17 -0.08 -0.03 -0.06 -0.09 -0.16 -0.03 -0.06 0.02 0.06 -0.08 -0.13 -0.08 -0.11 -0.11 0.00 -0.11 -0.21 0.10 -0.04 -0.06 0.13 -0.13 -0.08 0.07 0.05 -0.04 -0.03 0.02 0.25 0.00 -0.05 0.19 0.04 -0.12 0.21 -0.01 -0.03 0.09 -0.06 0.06 0.09 -0.08 0.10 0.03 -0.07 0.09 0.19 -0.11 0.16 0.21 -0.01 0.03 -0.01 -0.00 0.06 -0.03 0.02 0.03 0.05 0.04 0.12 -0.05 0.03 0.03 0.07 0.04 0.07 0.09 0.01 -0.03 0.06 0.03 0.12 0.05 0.06 0.00 0.18 0.01 -0.02 0.02 0.06 0.01 0.19 -0.04 -0.09 -0.03 -0.05 -0.11 -0.09 -0.05 -0.11 -0.08 -0.04 -0.00 -0.07 -0.06 -0.15 -0.16 -0.05 -0.17 -0.01 -0.04 -0.00 -0.05 -0.04 0.05 -0.14 -0.03 0.04 0.00 -0.03 0.08 -0.05 -0.04 -0.04 0.02 -0.04 -0.04 -0.12 -0.04 0.10 -0.10 -0.03 0.09 -0.03 -0.02 0.10 -0.00 -0.03 -0.10 0.01 -0.04 -0.04 0.04 -0.04 -0.01 0.06 -0.04 -0.01 -0.16 -0.06 -0.09 -0.12 -0.04 -0.03 -0.12 0.12 0.00 -0.19 0.01 -0.06 -0.22 0.22 0.06 -0.18 0.07 -0.18 0.03 0.07 -0.15 0.04 0.06 -0.13 0.03 0.09 -0.14 0.06 0.10 -0.16 0.06 0.11 -0.16 0.08 0.09 -0.19 0.04 0.09 -0.21 0.04 0.12 0.04 0.16 0.11 0.01 0.13 0.04 0.04 0.04 0.12 -0.06 0.13 0.01 0.00 -0.02 0.02 0.01 0.01 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