Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 313.19860319999975 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7712,-2.6903,-.4716;3.2332,-2.2565,-.3502;5.5411,-1.3271,.4842;5.9401,.7914,-.2794;-2.7757,-.1478,-.01;-5.5534,.4456,.2924;1.8249,1.5092,.3347;-3.576,-.8614,.9932;-3.2971,1.1578,-.4256;-5.0476,-.9034,.5749;-4.7783,1.0513,-.7971;-1.3973,-.3872,-.0431;.8868,.4695,.1345;-.505,.6704,.1598;-6.9738,.3988,-.0529;-.9208,-1.6725,-.2762;1.3444,-.847,-.1048;.4502,-1.907,-.308;1.3343,2.8629,.5813;2.8043,-1.128,-.1446;3.1771,1.2208,.2916;3.7202,.018,.0737;1.1611,3.6296,-.7188;5.1787,-.097,.0622;-3.2092,-1.8878,.9905;-3.5148,-.2632,1.9023;-3.2286,1.7979,.454;-2.7531,1.4189,-1.3333;-5.6167,-1.2578,1.4343;-5.0981,-1.4415,-.3717;-4.8514,.3554,-1.6328;-5.1585,2.0677,-.8994;-.9015,1.6694,.3409;-7.5692,.3792,.8599;-7.2347,1.2807,-.638;-7.1761,-.4983,-.638;.8216,-2.9153,-.491;.3425,2.7424,1.0171;2.1207,3.3633,1.1463;3.8921,2.0289,.4461;1.0512,2.9258,-1.5438;.2717,4.2566,-.6552;2.0361,4.2566,-.8902; g16 Output=mol.log NProcShared=52 Mem=10Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 13 19 21 10 25 26 11 27 28 29 30 31 32 14 16 14 17 33 34 35 36 18 18 20 37 23 38 39 22 22 40 24 41 42 43 1.3406 1.2246 1.35 1.2189 1.4684 1.466 1.3994 1.4681 1.4679 1.4625 1.4146 1.4608 1.3833 1.5305 1.09 1.09 1.5308 1.09 1.09 1.09 1.09 1.09 1.09 1.3985 1.3905 1.4065 1.4142 1.09 1.09 1.09 1.09 1.3913 1.4016 1.4872 1.09 1.5192 1.09 1.09 1.4832 1.3376 1.09 1.4631 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 9 10 10 11 13 13 19 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 6 6 6 34 34 35 1 1 12 13 13 18 16 16 17 7 7 7 23 23 38 2 2 17 7 7 22 20 20 21 19 19 19 41 41 42 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 15 19 21 21 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 17 17 13 33 33 34 35 36 35 36 36 12 18 18 18 20 20 17 37 37 23 38 39 38 39 39 17 22 22 22 40 40 21 24 24 41 42 43 42 43 43 4 22 22 115.6355 118.0252 119.7333 109.88 110.5254 110.5362 118.8331 119.3806 121.7862 110.5281 105.8133 105.8134 107.2797 107.2796 120.0001 110.5472 105.7763 105.7761 107.3076 107.3076 119.9999 111.0167 105.697 105.6971 107.186 107.1862 120.0 111.0705 105.6778 105.6774 107.1823 107.1821 119.9999 119.7121 119.9762 120.3117 123.279 119.5765 117.1445 121.3826 119.0202 119.5972 109.4711 109.4713 109.4711 109.4714 109.4713 109.4711 120.5861 119.5902 119.8237 121.4761 119.8719 118.652 119.8614 119.7032 120.4354 111.1912 105.6996 105.6999 107.1099 107.1098 119.9998 121.4928 121.3619 117.1452 126.1185 118.833 115.0485 117.9073 123.6214 118.4713 109.4711 109.4712 109.4711 109.4711 109.4715 109.4713 125.735 109.6798 124.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 38 38 38 39 39 39 2 2 17 17 7 7 40 40 20 20 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 34 35 36 34 35 36 14 17 14 17 23 38 39 23 38 39 22 40 22 40 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 18 1 18 12 33 12 33 18 20 18 20 17 37 17 37 16 37 16 37 2 22 2 22 41 42 43 41 42 43 41 42 43 21 24 21 24 20 24 20 24 3 4 3 4 49.6429 165.473 -66.1871 -158.8811 -43.051 85.2889 -49.5931 66.2588 -165.445 159.4485 -84.6996 43.5966 -119.9919 59.9701 30.2858 -149.7522 60.0585 175.9562 -55.8395 -177.6861 -61.7884 66.4159 -60.0288 55.8805 -175.9377 177.7221 -66.3686 61.8132 83.0802 -156.9196 -36.9197 -155.0499 -35.0497 84.9501 0.0222 -179.9687 -179.9399 0.0692 -89.9912 25.9052 154.1124 89.97 -154.1337 -25.9265 -0.0599 179.9397 179.9791 -0.0212 -53.8252 -168.7989 61.1488 -168.7366 76.2897 -53.7626 61.0863 -53.8875 176.0602 53.7817 -61.1951 168.7579 -61.1112 -176.0879 53.865 168.6744 53.6976 -76.3494 179.9733 -0.0267 0.0115 -179.9886 0.0484 -179.9787 -179.9899 -0.017 -179.9896 0.0104 0.0015 -179.9985 179.9825 -0.0209 -0.009 179.9877 179.9827 -0.0176 0.0095 -179.9907 0.0036 -179.9961 -179.9931 0.0072 -179.9581 -0.0379 0.0386 179.9588 22.3926 142.3924 -97.6076 -92.6316 27.3681 147.3682 137.4172 -102.583 17.417 179.9699 0.0234 0.0496 -179.8969 -0.0017 179.9476 179.9986 -0.052 -30.0457 149.9419 150.0081 -30.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00266 0.00474 0.00682 0.00912 0.00961 0.01129 0.01177 0.01312 0.01504 0.01584 0.01701 0.01737 0.01837 0.01989 0.02039 0.02079 0.02134 0.02157 0.02188 0.02359 0.02447 0.02676 0.02839 0.02944 0.04236 0.04296 0.04454 0.04589 0.04849 0.05227 0.05451 0.05563 0.05671 0.05741 0.05798 0.06148 0.07118 0.07512 0.07832 0.08894 0.08971 0.09020 0.09078 0.09144 0.09761 0.09827 0.12429 0.12586 0.12993 0.14390 0.15517 0.15866 0.15947 0.15982 0.15997 0.16006 0.16048 0.16084 0.16198 0.16277 0.17086 0.20136 0.21128 0.21942 0.23045 0.23237 0.23779 0.24015 0.24725 0.24972 0.25080 0.25084 0.25465 0.26571 0.27957 0.28839 0.29203 0.30695 0.31214 0.31809 0.33123 0.33647 0.33957 0.34431 0.34682 0.34696 0.34778 0.34788 0.34807 0.34812 0.34812 0.34813 0.34813 0.34813 0.34814 0.34814 0.34819 0.34829 0.34906 0.34923 0.35159 0.35425 0.35914 0.36365 0.36688 0.37071 0.38952 0.41484 0.42320 0.42649 0.44642 0.45474 0.45830 0.46580 0.47129 0.49291 0.52053 0.54907 0.56985 0.63295 0.92215 0.93818 -9.63551815e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.57220 2.35358 2.37411 2.39216 2.78903 2.76624 2.64991 2.76356 2.76245 2.75499 2.63517 2.78671 2.57631 2.88176 2.05660 2.08331 2.88761 2.08531 2.06606 2.07034 2.09314 2.09304 2.07007 2.64208 2.68254 2.66743 2.66855 2.04025 2.06846 2.06847 2.09031 2.58759 2.65998 2.80665 2.04811 2.89053 2.06521 2.06271 2.75491 2.59005 2.04869 2.91660 2.06579 2.06757 2.06705 1.94193 2.04498 2.05527 1.91653 1.94979 1.94866 2.13003 2.08054 2.07169 1.92564 1.91082 1.91827 1.91211 1.90665 1.88998 1.92026 1.94776 1.90264 1.90505 1.90082 1.88648 1.93137 1.90103 1.94833 1.90122 1.90369 1.87689 1.93680 1.94780 1.90134 1.90118 1.89919 1.87597 2.15114 2.09789 2.03275 2.12315 2.06269 2.09720 2.12562 2.06840 2.08906 1.91493 1.91546 1.97386 1.88894 1.88419 1.88431 2.07086 2.07173 2.14038 2.06005 2.14974 2.07338 2.11007 2.10407 2.06872 1.97754 1.89821 1.86010 1.94242 1.92165 1.85837 2.08450 2.20227 1.99635 2.20992 2.02236 2.05091 2.06633 2.19513 2.02165 1.95074 1.91339 1.93061 1.88755 1.88981 1.89020 2.21264 2.05689 2.01339 0.97940 3.08506 -1.12425 -2.86739 -0.76173 1.31214 -0.97751 1.13992 -3.06085 2.87385 -1.29191 0.79051 -2.19100 1.00950 0.19927 -2.88341 1.02131 3.11086 -1.10246 -3.08999 -1.00044 1.06943 -1.02583 1.09818 -3.11639 3.08481 -1.07437 0.99425 1.02750 3.10089 -1.07714 -3.10188 -1.02848 1.07668 -0.07235 3.08732 3.11606 -0.00746 -1.38204 0.78783 2.78505 1.71297 -2.40034 -0.40312 -0.00530 3.13592 -3.10166 0.03956 -0.99728 -3.08671 1.15255 -3.10216 1.09159 -0.95233 1.11333 -0.97610 -3.02002 1.00410 -1.14696 3.09595 -1.13867 2.99346 0.95318 3.08854 0.93749 -1.10280 -3.09187 0.06543 -0.00715 -3.13303 -0.00838 3.11060 -3.09494 0.02404 -3.13524 -0.00953 -0.01208 3.11363 3.13905 -0.00825 0.01525 -3.13205 3.09762 -0.01595 -0.02135 -3.13491 0.00100 3.11512 -3.13514 -0.02102 -3.09703 0.03348 0.03881 -3.11386 1.05770 -3.13279 -1.04950 -1.08794 1.00476 3.08804 3.13879 -1.05170 1.03159 3.08609 -0.06976 -0.04355 3.08379 0.03283 -3.09591 -3.10838 0.04606 -0.24134 2.92318 2.88632 -0.23235 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.57220 2.35358 2.37411 2.39216 2.78903 2.76624 2.64990 2.76356 2.76245 2.75499 2.63517 2.78671 2.57631 2.88176 2.05660 2.08331 2.88761 2.08531 2.06606 2.07034 2.09314 2.09304 2.07007 2.64208 2.68254 2.66743 2.66855 2.04025 2.06846 2.06847 2.09031 2.58759 2.65998 2.80665 2.04811 2.89053 2.06521 2.06271 2.75490 2.59005 2.04869 2.91660 2.06579 2.06757 2.06705 1.94193 2.04499 2.05527 1.91653 1.94979 1.94866 2.13002 2.08054 2.07169 1.92564 1.91082 1.91827 1.91211 1.90665 1.88998 1.92026 1.94776 1.90264 1.90505 1.90082 1.88648 1.93137 1.90103 1.94833 1.90122 1.90369 1.87689 1.93680 1.94780 1.90134 1.90118 1.89919 1.87597 2.15114 2.09789 2.03275 2.12315 2.06269 2.09720 2.12562 2.06840 2.08906 1.91493 1.91546 1.97386 1.88894 1.88419 1.88431 2.07086 2.07173 2.14038 2.06005 2.14974 2.07338 2.11007 2.10407 2.06872 1.97754 1.89821 1.86009 1.94242 1.92165 1.85837 2.08450 2.20227 1.99635 2.20992 2.02236 2.05091 2.06633 2.19513 2.02165 1.95074 1.91339 1.93061 1.88755 1.88981 1.89020 2.21264 2.05689 2.01339 0.97940 3.08506 -1.12425 -2.86738 -0.76172 1.31215 -0.97751 1.13992 -3.06085 2.87384 -1.29192 0.79050 -2.19101 1.00949 0.19927 -2.88342 1.02131 3.11086 -1.10246 -3.08999 -1.00044 1.06943 -1.02583 1.09818 -3.11639 3.08482 -1.07437 0.99425 1.02750 3.10089 -1.07714 -3.10188 -1.02848 1.07667 -0.07234 3.08732 3.11606 -0.00746 -1.38203 0.78784 2.78506 1.71298 -2.40033 -0.40311 -0.00530 3.13592 -3.10166 0.03956 -0.99728 -3.08671 1.15255 -3.10216 1.09159 -0.95233 1.11333 -0.97610 -3.02002 1.00410 -1.14696 3.09594 -1.13867 2.99346 0.95318 3.08854 0.93749 -1.10279 -3.09187 0.06543 -0.00714 -3.13303 -0.00837 3.11060 -3.09494 0.02404 -3.13524 -0.00954 -0.01208 3.11363 3.13905 -0.00825 0.01525 -3.13205 3.09762 -0.01595 -0.02135 -3.13491 0.00100 3.11512 -3.13514 -0.02102 -3.09703 0.03348 0.03881 -3.11386 1.05770 -3.13279 -1.04950 -1.08794 1.00475 3.08804 3.13878 -1.05170 1.03158 3.08608 -0.06976 -0.04355 3.08379 0.03283 -3.09591 -3.10838 0.04606 -0.24134 2.92317 2.88632 -0.23235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.323399e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 13 19 21 10 25 26 11 27 28 29 30 31 32 14 16 14 17 33 34 35 36 18 18 20 37 23 38 39 22 22 40 24 41 42 43 1.3611 1.2455 1.2563 1.2659 1.4759 1.4638 1.4023 1.4624 1.4618 1.4579 1.3945 1.4747 1.3633 1.525 1.0883 1.1024 1.5281 1.1035 1.0933 1.0956 1.1076 1.1076 1.0954 1.3981 1.4195 1.4115 1.4121 1.0797 1.0946 1.0946 1.1061 1.3693 1.4076 1.4852 1.0838 1.5296 1.0929 1.0915 1.4578 1.3706 1.0841 1.5434 1.0932 1.0941 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 9 10 10 11 13 13 19 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 6 6 6 34 34 35 1 1 12 13 13 18 16 16 17 7 7 7 23 23 38 2 2 17 7 7 22 20 20 21 19 19 19 41 41 42 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 15 19 21 21 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 17 17 13 33 33 34 35 36 35 36 36 12 18 18 18 20 20 17 37 37 23 38 39 38 39 39 17 22 22 22 40 40 21 24 24 41 42 43 42 43 43 4 22 22 111.2644 117.169 117.758 109.8093 111.7147 111.6503 122.0414 119.2063 118.6993 110.3308 109.4818 109.9088 109.556 109.2428 108.2877 110.0229 111.5982 109.0131 109.1516 108.9091 108.0871 110.6591 108.921 111.6312 108.932 109.0733 107.5377 110.9705 111.601 108.9386 108.9297 108.8156 107.4853 123.2515 120.2002 116.4681 121.6475 118.1836 120.1608 121.7888 118.5105 119.6946 109.7172 109.7475 113.0938 108.228 107.9562 107.9629 118.6514 118.7015 122.6347 118.0321 123.1712 118.7959 120.898 120.5542 118.5289 113.3049 108.7594 106.5756 111.2927 110.1023 106.4767 119.4329 126.1809 114.3827 126.6189 115.8726 117.5085 118.3919 125.7714 115.832 111.7694 109.6294 110.6157 108.1485 108.278 108.3003 126.775 117.8513 115.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 38 38 38 39 39 39 2 2 17 17 7 7 40 40 20 20 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 34 35 36 34 35 36 14 17 14 17 23 38 39 23 38 39 22 40 22 40 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 18 1 18 12 33 12 33 18 20 18 20 17 37 17 37 16 37 16 37 2 22 2 22 41 42 43 41 42 43 41 42 43 21 24 21 24 20 24 20 24 3 4 3 56.1157 176.7609 -64.415 -164.2891 -43.6439 75.1802 -56.0072 65.3125 -175.3737 164.6594 -74.0209 45.2929 -125.535 57.8401 11.4174 -165.2075 58.5165 178.2389 -63.1662 -177.0432 -57.3208 61.2741 -58.7755 62.9209 -178.5561 176.7469 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.19860319999975 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2.40410 2.41231 2.42146 2.43486 2.44902 2.46568 2.47669 2.48712 2.49283 2.50858 2.52967 2.53592 2.55652 2.56096 2.57227 2.58040 2.58401 2.59892 2.60393 2.61605 2.63677 2.63819 2.65085 2.65361 2.67452 2.67784 2.68321 2.69071 2.70231 2.71563 2.72465 2.72910 2.74183 2.75263 2.76071 2.76573 2.77446 2.79209 2.81021 2.81420 2.82608 2.83404 2.84037 2.84432 2.86051 2.86474 2.87844 2.89996 2.91429 2.92014 2.93213 2.94390 2.95921 2.97158 3.00076 3.00999 3.01774 3.04508 3.05958 3.08424 3.11595 3.12972 3.14060 3.19342 3.19807 3.21253 3.22069 3.24970 3.26755 3.29713 3.30721 3.31385 3.33298 3.37451 3.40495 3.40606 3.45388 3.45591 3.46755 3.48254 3.48971 3.52004 3.53753 3.54206 3.62763 3.70796 3.90840 4.00931 4.06546 4.12425 4.13640 4.15790 4.17379 4.23237 4.28486 4.39071 4.40295 4.41006 4.43018 4.45665 4.48004 4.50091 4.52265 4.61539 4.66554 4.68095 4.71798 4.74979 4.89909 5.67124 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 F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307989 -0.603077 -0.651814 -0.671213 -0.532554 -0.439458 -0.546327 -0.060364 -0.042576 -0.030470 -0.036046 0.253904 0.301506 -0.179014 -0.160765 0.323487 0.003077 -0.201069 -0.078052 0.341078 0.096008 -0.091838 -0.320923 0.469953 0.128186 0.100956 0.103364 0.124541 0.110018 0.082263 0.083077 0.110552 0.119534 0.112554 0.112553 0.087010 0.110514 0.136950 0.137813 0.129779 0.124416 0.125336 0.125119 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -31.8539 9.5739 -0.4439 33.2645 -301.9089 -146.4598 -141.4302 20.3368 -5.7365 -2.3850 -105.3092 50.1398 55.1694 20.3368 -5.7365 -2.3850 -1050.1052 40.2642 -8.5526 -53.9927 63.8298 -57.4474 22.4136 -11.5715 2.9625 18.0294 -17003.9270 -2199.5869 -333.3366 263.5543 -331.9260 113.5841 37.2825 -69.9585 40.4934 -2632.0136 -2025.0144 -427.3506 -28.2128 -23.5910 10.8144 0 -1149.1900336 3.174E-9 2.877E-6 -78.2948249,37.2777034,41.0171215,15.1198959,-4.2649541,-1.7731692 C01 [X(C17H19F1N3O3)] -12.809109 3.8537225 -0.1460892 -0.000002366 0.000000899 -0.000006058 -0.000001841 -0.000003037 -0.000003860 -0.000001505 -0.000005923 -0.000000885 -0.000000001 -0.000005695 0.000003128 0.000000224 0.000001589 -0.000000921 -0.000000328 0.000002734 -0.000001468 0.000000863 -0.000002331 0.000002629 -0.000001562 0.000000604 -0.000004305 0.000000616 0.000001521 0.000000372 -0.000000894 0.000002164 -0.000003756 0.000000743 0.000003869 0.000000009 -0.000001483 -0.000000262 -0.000002085 -0.000000291 -0.000001726 0.000000516 0.000000476 -0.000000457 0.000000471 -0.000000035 0.000004279 -0.000001996 -0.000001280 0.000000782 -0.000003497 -0.000000850 -0.000001826 -0.000001631 -0.000001682 -0.000000693 -0.000003848 0.000001564 -0.000002815 0.000004726 -0.000001318 -0.000002284 -0.000001393 0.000000304 -0.000003855 0.000002566 -0.000000269 -0.000003786 0.000000627 0.000002633 0.000000111 0.000006532 -0.000000380 -0.000004774 0.000001380 -0.000002114 -0.000000029 -0.000004985 -0.000001320 -0.000001569 -0.000002479 0.000000698 0.000000294 0.000001639 0.000001141 0.000003062 0.000001702 -0.000001793 0.000001170 -0.000004999 -0.000001392 0.000003949 -0.000004891 0.000000691 0.000005727 -0.000000730 0.000001519 0.000004241 0.000001762 0.000000755 -0.000000661 0.000002260 -0.000000602 0.000003414 -0.000003041 0.000000798 0.000004680 -0.000000174 0.000000043 0.000006279 -0.000002802 -0.000002436 -0.000000742 -0.000005482 0.000001452 -0.000003098 0.000005081 0.000001856 -0.000003872 0.000006299 0.000001100 -0.000004323 0.000004437 0.000002325 0.000001681 0.000004881 0.000003191 0.000000101 0.000007890 0.000002752 0.000000609 0.000006379 313.19860319999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7035,-2.7312,-.4469;3.2382,-2.3579,-.2603;5.8193,-1.1837,.4331;5.8397,1.0607,.2149;-2.7927,-.2007,-.0927;-5.5681,.4175,.3187;1.8109,1.475,.2848;-3.6169,-.9769,.8541;-3.2862,1.171,-.2254;-5.0796,-.957,.4231;-4.7559,1.1602,-.6434;-1.4047,-.3932,-.0404;.9026,.4309,.1132;-.4914,.6525,.1239;-6.9842,.462,-.025;-.856,-1.689,-.2275;1.412,-.8758,-.052;.4923,-1.9278,-.2218;1.376,2.8796,.3973;2.8643,-1.1866,-.0616;3.1461,1.2001,.2959;3.7281,-.0331,.1584;1.0442,3.5202,-.9515;5.267,-.0669,.2714;-3.2608,-2.0047,.8873;-3.5305,-.548,1.8661;-3.1825,1.7331,.7185;-2.7032,1.6866,-.9933;-5.6775,-1.4908,1.17;-5.1815,-1.5005,-.5366;-4.8367,.7319,-1.6617;-5.1173,2.1932,-.6912;-.873,1.6508,.2766;-7.5657,-.0681,.7359;-7.3252,1.5017,-.0538;-7.2071,.0024,-1.0061;.8749,-2.9303,-.3742;.5249,2.9303,1.0808;2.1925,3.4207,.8788;3.8034,2.0522,.4273;.23,2.9967,-1.4596;.7385,4.5597,-.7994;1.9194,3.5121,-1.6075; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 313.19860319999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;5;6;7;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7035,-2.7312,-.4469;3.2382,-2.3579,-.2603;5.8193,-1.1837,.4331;5.8397,1.0607,.2149;-2.7927,-.2007,-.0927;-5.5681,.4175,.3187;1.8109,1.475,.2848;-3.6169,-.9769,.8541;-3.2862,1.171,-.2254;-5.0796,-.957,.4231;-4.7559,1.1602,-.6434;-1.4047,-.3932,-.0404;.9026,.4309,.1132;-.4914,.6525,.1239;-6.9841,.462,-.025;-.856,-1.689,-.2275;1.412,-.8758,-.052;.4923,-1.9278,-.2218;1.376,2.8796,.3973;2.8643,-1.1866,-.0616;3.1461,1.2001,.2959;3.7281,-.0331,.1584;1.0442,3.5202,-.9515;5.267,-.0669,.2714;-3.2608,-2.0047,.8873;-3.5305,-.548,1.8661;-3.1825,1.7331,.7185;-2.7032,1.6866,-.9933;-5.6775,-1.4908,1.17;-5.1815,-1.5005,-.5366;-4.8367,.7319,-1.6617;-5.1173,2.1932,-.6912;-.873,1.6508,.2766;-7.5657,-.0681,.7359;-7.3252,1.5017,-.0538;-7.2071,.0024,-1.0061;.8749,-2.9303,-.3742;.5249,2.9303,1.0808;2.1925,3.4207,.8788;3.8034,2.0522,.4273;.23,2.9967,-1.4596;.7385,4.5597,-.7994;1.9194,3.5121,-1.6075; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 23 23 23 16 20 24 24 8 9 12 10 11 15 13 19 21 10 25 26 11 27 28 29 30 31 32 14 16 14 17 33 34 35 36 18 18 20 37 23 38 39 22 22 40 24 41 42 43 1.3611 1.2455 1.2563 1.2659 1.4759 1.4638 1.4023 1.4624 1.4618 1.4579 1.3945 1.4747 1.3633 1.525 1.0883 1.1024 1.5281 1.1035 1.0933 1.0956 1.1076 1.1076 1.0954 1.3981 1.4195 1.4115 1.4121 1.0797 1.0946 1.0946 1.1061 1.3693 1.4076 1.4852 1.0838 1.5296 1.0929 1.0915 1.4578 1.3706 1.0841 1.5434 1.0932 1.0941 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 9 10 10 11 13 13 19 5 5 5 10 10 25 5 5 5 11 11 27 6 6 6 8 8 29 6 6 6 9 9 31 5 5 14 7 7 14 12 12 13 6 6 6 34 34 35 1 1 12 13 13 18 16 16 17 7 7 7 23 23 38 2 2 17 7 7 22 20 20 21 19 19 19 41 41 42 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 12 12 11 15 15 19 21 21 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 14 16 16 14 17 17 13 33 33 34 35 36 35 36 36 12 18 18 18 20 20 17 37 37 23 38 39 38 39 39 17 22 22 22 40 40 21 24 24 41 42 43 42 43 43 4 22 22 111.2644 117.169 117.758 109.8093 111.7147 111.6503 122.0414 119.2063 118.6993 110.3308 109.4818 109.9088 109.556 109.2428 108.2877 110.0229 111.5982 109.0131 109.1516 108.9091 108.0871 110.6591 108.921 111.6312 108.932 109.0733 107.5377 110.9705 111.601 108.9386 108.9297 108.8156 107.4853 123.2515 120.2002 116.4681 121.6475 118.1836 120.1608 121.7888 118.5105 119.6946 109.7172 109.7475 113.0938 108.228 107.9562 107.9629 118.6514 118.7015 122.6347 118.0321 123.1712 118.7959 120.898 120.5542 118.5289 113.3049 108.7594 106.5756 111.2927 110.1023 106.4767 119.4329 126.1809 114.3827 126.6189 115.8726 117.5085 118.3919 125.7714 115.832 111.7694 109.6294 110.6157 108.1485 108.278 108.3003 126.775 117.8513 115.3587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 19 19 21 21 13 13 13 21 21 21 13 13 19 19 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 16 16 5 5 14 14 7 7 17 17 7 7 14 14 1 1 12 12 13 13 20 20 13 13 18 18 7 7 7 38 38 38 39 39 39 2 2 17 17 7 7 40 40 20 20 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 19 19 19 19 19 19 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 10 25 26 10 25 26 11 27 28 11 27 28 14 16 14 16 8 29 30 8 29 30 9 31 32 9 31 32 34 35 36 34 35 36 14 17 14 17 23 38 39 23 38 39 22 40 22 40 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 13 33 13 33 1 18 1 18 12 33 12 33 18 20 18 20 17 37 17 37 16 37 16 37 2 22 2 22 41 42 43 41 42 43 41 42 43 21 24 21 24 20 24 20 24 3 4 3 4 56.1157 176.7609 -64.415 -164.2891 -43.6439 75.1802 -56.0072 65.3125 -175.3737 164.6594 -74.0209 45.2929 -125.535 57.8401 11.4174 -165.2075 58.5165 178.2389 -63.1662 -177.0432 -57.3208 61.2741 -58.7755 62.9209 -178.5561 176.7469 -61.5568 56.9662 58.8713 177.6679 -61.7154 -177.7244 -58.9278 61.689 -4.1451 176.8905 178.537 -0.4274 -79.1849 45.1396 159.5719 98.1461 -137.5295 -23.0972 -0.3037 179.6748 -177.7118 2.2667 -57.1399 -176.8557 66.0365 -177.7407 62.5435 -54.5644 63.7892 -55.9266 -173.0345 57.5305 -65.7159 177.3846 -65.2409 171.5126 54.6131 176.9604 53.714 -63.1855 -177.151 3.7488 -0.4094 -179.5097 -0.4799 178.2245 -177.3271 1.3772 -179.6361 -0.5463 -0.6919 178.3979 179.8542 -0.4729 0.8739 -179.4532 177.4806 -0.9137 -1.2231 -179.6174 0.057 178.4831 -179.6305 -1.2044 -177.4469 1.9182 2.2236 -178.4112 60.6017 -179.4956 -60.132 -62.3344 57.5683 176.9319 179.8393 -60.258 59.1056 176.8198 -3.997 -2.4952 176.688 1.8812 -177.3825 -178.097 2.6393 -13.8275 167.4859 165.3742 -13.3125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00241 0.00270 0.00474 0.00510 0.00545 0.00668 0.00756 0.00795 0.00840 0.00949 0.01295 0.01405 0.01618 0.01647 0.01804 0.01851 0.01901 0.02030 0.02078 0.02342 0.02437 0.02541 0.02666 0.02826 0.03417 0.04174 0.04414 0.04439 0.04455 0.04490 0.04557 0.04565 0.04707 0.04766 0.05008 0.05835 0.06268 0.06273 0.06339 0.07099 0.07665 0.08176 0.08346 0.08489 0.09124 0.09204 0.09421 0.10042 0.11756 0.11876 0.11940 0.12245 0.12416 0.12522 0.13097 0.13438 0.13533 0.15670 0.16272 0.16857 0.17215 0.17457 0.18259 0.18422 0.18595 0.19278 0.19623 0.20139 0.20658 0.20905 0.21246 0.21458 0.22266 0.22627 0.23197 0.25020 0.25275 0.26204 0.27285 0.28479 0.28542 0.28813 0.29239 0.29801 0.30060 0.30540 0.31717 0.31833 0.32132 0.32684 0.33084 0.33251 0.33649 0.33762 0.34009 0.34142 0.34156 0.34219 0.34320 0.34647 0.34793 0.34959 0.35139 0.35257 0.36199 0.36464 0.36714 0.37238 0.37853 0.38463 0.40241 0.40671 0.43460 0.44399 0.44971 0.48391 0.49590 0.50991 0.51886 0.52534 0.56837 0.72887 0.75044 Angle between quadratic step and forces= 68.41 degrees. 1 2 0.00001581 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.57220 2.35358 2.37411 2.39216 2.78903 2.76624 2.64991 2.76356 2.76245 2.75499 2.63517 2.78671 2.57631 2.88176 2.05660 2.08331 2.88761 2.08531 2.06606 2.07034 2.09314 2.09304 2.07007 2.64208 2.68254 2.66743 2.66855 2.04025 2.06846 2.06847 2.09031 2.58759 2.65998 2.80665 2.04811 2.89053 2.06521 2.06271 2.75491 2.59005 2.04869 2.91660 2.06579 2.06757 2.06705 1.94193 2.04498 2.05527 1.91653 1.94979 1.94866 2.13003 2.08054 2.07169 1.92564 1.91082 1.91827 1.91211 1.90665 1.88998 1.92026 1.94776 1.90264 1.90505 1.90082 1.88648 1.93137 1.90103 1.94833 1.90122 1.90369 1.87689 1.93680 1.94780 1.90134 1.90118 1.89919 1.87597 2.15114 2.09789 2.03275 2.12315 2.06269 2.09720 2.12562 2.06840 2.08906 1.91493 1.91546 1.97386 1.88894 1.88419 1.88431 2.07086 2.07173 2.14038 2.06005 2.14974 2.07338 2.11007 2.10407 2.06872 1.97754 1.89821 1.86010 1.94242 1.92165 1.85837 2.08450 2.20227 1.99635 2.20992 2.02236 2.05091 2.06633 2.19513 2.02165 1.95074 1.91339 1.93061 1.88755 1.88981 1.89020 2.21264 2.05689 2.01339 0.97940 3.08506 -1.12425 -2.86739 -0.76173 1.31214 -0.97751 1.13992 -3.06085 2.87385 -1.29191 0.79051 -2.19100 1.00950 0.19927 -2.88341 1.02131 3.11086 -1.10246 -3.08999 -1.00044 1.06943 -1.02583 1.09818 -3.11639 3.08481 -1.07437 0.99425 1.02750 3.10089 -1.07714 -3.10188 -1.02848 1.07668 -0.07235 3.08732 3.11606 -0.00746 -1.38204 0.78783 2.78505 1.71297 -2.40034 -0.40312 -0.00530 3.13592 -3.10166 0.03956 -0.99728 -3.08671 1.15255 -3.10216 1.09159 -0.95233 1.11333 -0.97610 -3.02002 1.00410 -1.14696 3.09595 -1.13867 2.99346 0.95318 3.08854 0.93749 -1.10280 -3.09187 0.06543 -0.00715 -3.13303 -0.00838 3.11060 -3.09494 0.02404 -3.13524 -0.00953 -0.01208 3.11363 3.13905 -0.00825 0.01525 -3.13205 3.09762 -0.01595 -0.02135 -3.13491 0.00100 3.11512 -3.13514 -0.02102 -3.09703 0.03348 0.03881 -3.11386 1.05770 -3.13279 -1.04950 -1.08794 1.00476 3.08804 3.13879 -1.05170 1.03159 3.08609 -0.06976 -0.04355 3.08379 0.03283 -3.09591 -3.10838 0.04606 -0.24134 2.92318 2.88632 -0.23235 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.57220 2.35358 2.37411 2.39216 2.78903 2.76624 2.64990 2.76356 2.76245 2.75499 2.63517 2.78671 2.57631 2.88175 2.05660 2.08331 2.88761 2.08531 2.06606 2.07034 2.09314 2.09304 2.07007 2.64208 2.68254 2.66743 2.66855 2.04025 2.06846 2.06847 2.09031 2.58759 2.65998 2.80664 2.04811 2.89053 2.06521 2.06271 2.75490 2.59005 2.04869 2.91660 2.06579 2.06757 2.06705 1.94193 2.04499 2.05527 1.91653 1.94979 1.94866 2.13002 2.08054 2.07169 1.92564 1.91082 1.91827 1.91211 1.90665 1.88997 1.92026 1.94776 1.90264 1.90505 1.90082 1.88647 1.93137 1.90103 1.94833 1.90122 1.90369 1.87689 1.93680 1.94780 1.90134 1.90118 1.89919 1.87597 2.15114 2.09789 2.03275 2.12315 2.06269 2.09720 2.12562 2.06840 2.08906 1.91493 1.91546 1.97386 1.88894 1.88419 1.88431 2.07086 2.07173 2.14038 2.06005 2.14974 2.07338 2.11007 2.10407 2.06872 1.97754 1.89821 1.86010 1.94242 1.92165 1.85837 2.08450 2.20227 1.99636 2.20992 2.02236 2.05091 2.06633 2.19513 2.02165 1.95075 1.91339 1.93061 1.88755 1.88981 1.89020 2.21264 2.05689 2.01339 0.97940 3.08506 -1.12425 -2.86737 -0.76171 1.31216 -0.97751 1.13992 -3.06084 2.87383 -1.29192 0.79049 -2.19102 1.00948 0.19927 -2.88342 1.02130 3.11085 -1.10246 -3.08999 -1.00044 1.06943 -1.02582 1.09818 -3.11639 3.08482 -1.07436 0.99425 1.02750 3.10089 -1.07713 -3.10188 -1.02848 1.07668 -0.07234 3.08732 3.11606 -0.00746 -1.38203 0.78784 2.78506 1.71298 -2.40033 -0.40311 -0.00530 3.13592 -3.10166 0.03956 -0.99728 -3.08671 1.15255 -3.10216 1.09159 -0.95233 1.11333 -0.97610 -3.02002 1.00409 -1.14696 3.09594 -1.13867 2.99346 0.95318 3.08854 0.93749 -1.10280 -3.09187 0.06543 -0.00714 -3.13303 -0.00837 3.11060 -3.09494 0.02404 -3.13524 -0.00954 -0.01208 3.11363 3.13905 -0.00825 0.01525 -3.13205 3.09762 -0.01595 -0.02135 -3.13491 0.00099 3.11512 -3.13514 -0.02102 -3.09703 0.03348 0.03881 -3.11386 1.05770 -3.13279 -1.04950 -1.08794 1.00475 3.08804 3.13879 -1.05170 1.03159 3.08608 -0.06976 -0.04355 3.08379 0.03283 -3.09591 -3.10838 0.04606 -0.24134 2.92318 2.88633 -0.23235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000071 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.946656e-11 6-31G(d,p) (6D, 7F) 43 43 43 1.00e+00 60 F 0.000000 4.959293 0.000000 7.730579 2.919212 0.000000 8.468517 4.322064 2.254991 0.000000 2.777628 6.407296 8.683847 8.729467 0.000000 5.043324 9.251390 11.499931 11.426318 2.872984 0.000000 5.529767 4.126226 4.812272 4.050664 4.913586 7.454391 0.000000 2.903707 7.081088 9.447855 9.694691 1.475892 2.457184 5.983011 0.000000 4.216805 7.417723 9.428062 9.137164 1.463831 2.463892 5.131553 2.426549 0.000000 3.911835 8.462543 10.901207 11.106021 2.463272 1.462411 7.308314 1.524960 2.857455 0.000000 4.949615 8.742415 10.885211 10.630778 2.451430 1.461827 6.639542 2.847266 1.528056 2.392602 0.000000 2.391802 5.046277 7.282516 7.393230 1.402270 4.256729 3.733070 2.456551 2.453812 3.746623 3.742653 0.000000 4.135742 3.656734 5.184835 4.978086 3.754572 6.473966 1.394469 4.791330 4.267193 6.148874 5.755327 2.454890 0.000000 3.639333 4.808325 6.579626 6.344823 2.463966 5.085874 2.450013 3.599616 2.863921 4.871509 4.362691 1.398129 1.411544 0.000000 6.185434 10.606765 12.916883 12.840019 4.244042 1.457877 8.858566 3.765805 3.770624 2.416956 2.415551 5.644624 7.888045 6.497284 0.000000 1.361149 4.148580 6.726869 7.251738 2.446234 5.190308 4.169544 3.049562 3.753092 4.335641 4.847716 1.419538 2.775324 2.395623 6.497861 0.000000 3.647603 2.361147 4.444561 4.839959 4.258771 7.108549 2.408059 5.110907 5.127667 6.509440 6.522165 2.857784 1.412136 2.447357 8.502113 2.415740 0.000000 2.349016 2.779617 5.418404 6.141298 3.713615 6.520791 3.684303 4.352896 4.886723 5.692472 6.103895 2.446738 2.417392 2.783010 7.851586 1.369294 1.407599 0.000000 6.455797 5.597477 6.021120 4.823474 5.206412 7.368077 1.474662 6.325374 5.004341 7.509629 6.452946 4.316867 2.510203 2.919199 8.712954 5.122885 3.782347 4.926977 0.000000 4.837259 1.245463 2.996111 3.738932 5.742373 8.592011 2.883416 6.548953 6.588955 7.961949 7.994630 4.342166 2.548539 3.831115 9.985554 3.757696 1.485213 2.490225 4.354293 0.000000 6.287001 3.602459 3.584274 2.698355 6.114191 8.749306 1.363322 7.126693 6.453511 8.504787 7.957814 4.833432 2.378762 3.682510 10.162208 4.963646 2.727224 4.134568 2.442161 2.429814 0.000000 6.095001 2.412504 2.402529 2.378662 6.527838 9.308500 2.442607 7.438054 7.127302 8.859981 8.605022 5.149303 2.863710 4.274985 10.725291 4.889263 2.473630 3.768935 3.751445 1.457833 1.370594 0.000000 6.847242 6.312211 6.844354 5.514215 5.413355 7.413648 2.509797 6.723810 4.979776 7.709402 6.269454 4.705542 3.270748 3.426063 8.640900 5.591992 4.502157 5.524291 1.529601 5.124381 3.370022 4.589281 0.000000 7.496870 3.106096 1.256322 1.265875 8.069067 10.846011 3.784528 8.949416 8.656625 10.385909 10.139149 6.686980 4.395535 5.805026 12.266162 6.353831 3.952221 5.148202 4.882357 2.671678 2.470644 1.543398 5.674074 0.000000 2.175556 6.609019 9.128483 9.626420 2.105716 3.393159 6.180096 1.088305 3.365129 2.149639 3.820329 2.627305 4.885252 3.913284 4.558488 2.669421 4.898189 3.914355 6.752571 6.251964 7.188200 7.298257 7.241490 8.766933 0.000000 3.667951 7.322028 9.480271 9.649548 2.121732 2.734604 5.926449 1.102438 2.718258 2.156156 3.273707 2.859607 4.866517 3.703067 4.064950 3.582974 5.311734 4.737695 6.162752 6.709469 7.078028 7.474552 6.739168 8.953797 1.775594 0.000000 4.845171 7.675908 9.466814 9.061165 2.133006 2.753510 5.018765 2.747920 1.103501 3.304974 2.158484 2.873618 4.330155 2.960291 4.076925 4.244786 5.339417 5.271667 4.711416 6.759957 6.365050 7.154705 4.883353 8.650651 3.742468 2.577100 0.000000 4.562341 7.224680 9.105296 8.650593 2.093064 3.396957 4.696312 3.367746 1.093311 3.826426 2.147810 2.630564 3.975368 2.685101 4.556697 3.923430 4.938348 4.885760 4.471844 6.334119 6.009490 6.756209 4.172177 8.258283 4.180105 3.722047 1.778249 0.000000 4.466035 9.071231 11.524475 11.835002 3.403049 2.092368 8.102774 2.147069 3.840646 1.095578 3.341446 4.574538 6.935959 5.708255 2.635995 5.023878 7.220293 6.339930 8.333639 8.635494 9.266156 9.571541 8.648217 11.073287 2.486826 2.446035 4.101531 4.860213 0.000000 3.690397 8.467743 11.047989 11.339775 2.755515 2.135359 7.643393 2.157846 3.290306 1.107643 2.696619 3.966930 6.416316 5.202811 2.713439 4.340655 6.640752 5.698595 7.940951 8.065922 8.794102 9.056383 8.008680 10.577331 2.443478 3.066908 4.003487 4.063005 1.777219 0.000000 4.825533 8.758711 11.027600 10.845039 2.740317 2.134435 6.966438 3.276742 2.158659 2.693991 1.107591 3.958945 6.015069 4.698580 2.713514 4.874822 6.650004 6.127479 6.888410 8.096097 8.232712 8.789465 6.547068 10.317972 4.058281 3.973579 3.066663 2.431035 3.696680 2.523555 0.000000 5.996932 9.524310 11.501136 11.052549 3.390074 2.091975 7.033335 3.832543 2.148177 3.341653 1.095435 4.571263 6.323962 4.943413 2.631737 5.783173 7.242877 6.976437 6.619620 8.690549 8.381234 9.160788 6.308137 10.670931 4.853915 4.070850 2.437765 2.485068 4.165268 3.697486 1.776466 0.000000 4.518374 5.767205 7.269514 6.738859 2.692572 4.854532 2.689638 3.842829 2.511140 4.951491 4.020500 2.135754 2.160556 1.079655 6.233001 3.377703 3.422476 3.862546 2.565645 4.704610 4.044391 4.901055 2.945914 6.375790 4.408839 3.797807 2.352784 2.227948 5.809566 5.399591 4.506947 4.386900 0.000000 6.546457 11.088699 13.434781 13.462865 4.846177 2.097684 9.513358 4.053700 4.557780 2.658708 3.362427 6.218190 8.505811 7.137212 1.094585 6.969614 9.048318 8.325081 9.421123 10.520058 10.795597 11.308630 9.479076 12.841104 4.722814 4.217853 4.738903 5.450910 2.403662 3.058668 3.719639 3.625561 6.925131 0.000000 7.048068 11.248312 13.424821 13.174997 4.841812 2.098065 9.142373 4.551807 4.056131 3.363840 2.658083 6.216362 8.298903 6.888690 1.094588 7.215362 9.054913 8.538341 8.821198 10.538180 10.481520 11.161411 8.656025 12.693715 5.449735 4.720926 4.220474 4.720099 3.628700 3.720452 3.061095 2.399848 6.462370 1.773634 0.000000 6.170524 10.734631 13.159246 13.146468 4.512499 2.148030 9.228161 4.160425 4.165174 2.736730 2.734997 5.895535 8.197844 6.841128 1.106147 6.618489 8.716156 7.976379 9.160683 10.185274 10.503331 10.997159 8.970051 12.539595 4.815266 4.697878 4.708243 4.808489 3.050371 2.565638 2.565294 3.043984 6.669615 1.779947 1.780025 0.000000 2.587155 2.434236 5.305564 6.397126 4.580566 7.293838 4.551574 5.049905 5.844507 6.323431 6.964998 3.427097 3.396426 3.866717 8.567081 2.135059 2.147841 1.083814 5.882273 2.663754 4.761080 4.100991 6.478506 5.282649 4.421847 5.486509 6.277264 5.873870 6.884128 6.225043 6.905967 7.890342 4.946302 8.981568 9.326711 8.620918 0.000000 6.273177 6.093166 6.736137 5.700248 4.710307 6.634678 2.098938 5.698403 4.396109 6.852250 5.830397 4.003303 2.706738 2.671507 7.981271 4.995645 4.069038 5.029841 1.092863 4.871118 3.237410 4.460269 2.179010 5.668039 6.222846 5.400104 3.912653 4.033568 7.617317 7.403459 6.411026 5.959675 2.058614 8.635176 8.059283 8.527114 6.048702 0.000000 7.401572 5.981972 5.878124 4.394575 6.237915 8.340284 2.069901 7.286233 6.024734 8.500328 7.463847 5.322731 3.345062 3.928910 9.684149 6.051985 4.464963 5.719162 1.091539 4.750122 2.485997 3.847872 2.163059 4.688796 7.692535 7.034090 5.636000 5.520958 9.281456 8.977686 7.943228 7.576677 3.590654 10.364132 9.753987 10.178006 6.606195 1.749995 0.000000 7.346548 4.499057 3.812394 2.274746 6.989655 9.513634 2.079394 8.026144 7.173968 9.378852 8.672100 5.772662 3.337983 4.527308 10.913544 6.011259 3.810751 5.217766 2.564737 3.407507 1.084119 2.103912 3.416113 2.580079 8.159305 7.913112 6.999252 6.669996 10.148525 9.709799 8.986640 8.991710 4.696068 11.569257 11.152642 11.291105 5.834703 3.456498 2.161429 0.000000 6.129736 6.257786 7.231727 6.166063 4.607492 6.590371 2.803138 5.995146 4.149753 6.882457 5.375779 4.022240 3.083820 2.919439 7.779943 4.965226 4.286623 5.084496 2.185172 5.137561 3.848810 4.902505 1.093169 6.144382 6.535189 6.145452 4.240997 3.246231 7.870925 7.096619 5.553594 5.461690 2.458173 8.659479 7.828979 8.030126 6.060025 2.558361 3.082138 4.149938 0.000000 7.697072 7.375129 7.766561 6.268483 5.969104 7.627641 3.441034 7.235819 5.292527 8.110360 6.462968 5.449842 4.231676 4.198917 8.776684 6.474196 5.527826 6.517796 2.158974 6.171203 4.275867 5.563181 1.094112 6.561953 7.869633 7.170586 5.066315 4.487527 9.036134 8.475944 6.817531 6.316846 3.495159 9.629795 8.656246 9.162116 7.503290 2.497154 2.495597 4.145638 1.771211 0.000000 7.311040 6.165298 6.436044 4.969772 6.187367 8.327634 2.782467 7.540632 5.872770 8.548778 7.142930 5.362559 3.672685 4.121470 9.543645 6.054596 4.683004 5.792145 2.171258 5.035914 3.236169 4.354062 1.093833 5.248369 7.968320 7.632247 5.882547 5.007868 9.510850 8.757634 7.306027 7.217665 3.848609 10.405599 9.587431 9.796603 6.641996 3.083898 2.502959 3.133883 1.772435 1.773449 0.000000 0.5577832 0.1103191 0.0942791 1 -1149.19003363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 3.64D+02 7.39D+00. AX will form 52 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 7.86D+01 1.13D+00. 129 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 5.88D-01 6.53D-02. 129 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 2.11D-03 4.67D-03. 129 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 4.04D-06 2.14D-04. 91 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 4.96D-09 5.01D-06. 24 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 5.09D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 3.23D-14 1.00D-09 XBig12= 5.43D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 763 with 132 vectors. Isotropic polarizability for W= 0.000000 293.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT29674.300S 2021-10-17T00:57:59.000 -14.35194 -14.32678 -10.26793 -10.24433 -10.24161 -10.24060 -10.23925 -10.23146 -10.22432 -10.21564 -10.21335 -10.20835 -10.20703 -10.19996 -10.19584 -10.19307 -10.19098 -10.18309 -10.16529 -1.21678 -0.99371 -0.98079 -0.97749 -0.95746 -0.91499 -0.89059 -0.85210 -0.79576 -0.76878 -0.76330 -0.76114 -0.73283 -0.71276 -0.66005 -0.64938 -0.64311 -0.63593 -0.61815 -0.58415 -0.56580 -0.54852 -0.53617 -0.52302 -0.50576 -0.48726 -0.47634 -0.46859 -0.46433 -0.46417 -0.45616 -0.45213 -0.44859 -0.44340 -0.43754 -0.43138 -0.42546 -0.41416 -0.40517 -0.40086 -0.39417 -0.38593 -0.38129 -0.38051 -0.37070 -0.36948 -0.36230 -0.35781 -0.35739 -0.35374 -0.34869 -0.34316 -0.34068 -0.33225 -0.32832 -0.27759 -0.25379 -0.23118 -0.21892 -0.21058 -0.20786 -0.20178 -0.19784 -0.18664 -0.03458 -0.01002 0.02091 0.07342 0.08423 0.08807 0.10645 0.11108 0.12351 0.13253 0.13322 0.14036 0.14299 0.15126 0.15579 0.15953 0.16242 0.16858 0.17264 0.17617 0.18035 0.18551 0.18940 0.19333 0.19797 0.20514 0.20673 0.21641 0.22285 0.23436 0.24231 0.24662 0.25115 0.26029 0.26386 0.27144 0.28572 0.29437 0.30307 0.31504 0.32003 0.35318 0.36731 0.38308 0.39257 0.40587 0.43613 0.44545 0.47345 0.48117 0.48999 0.49855 0.50718 0.51044 0.52504 0.52890 0.53412 0.54199 0.54681 0.54879 0.55753 0.55968 0.56818 0.57016 0.57927 0.58476 0.59108 0.59777 0.61151 0.61487 0.62775 0.62966 0.63274 0.63615 0.64176 0.65172 0.65762 0.67447 0.68497 0.69795 0.70129 0.71143 0.71521 0.72423 0.73497 0.74834 0.75420 0.75763 0.77264 0.78119 0.78805 0.79407 0.79637 0.79916 0.80409 0.81382 0.82706 0.82987 0.83061 0.84608 0.85200 0.85684 0.86707 0.87581 0.87723 0.89162 0.89410 0.90317 0.90729 0.90851 0.92331 0.92897 0.92953 0.93634 0.94392 0.94500 0.95415 0.96089 0.96733 0.97552 0.97935 0.99352 0.99801 1.01935 1.02890 1.03681 1.04376 1.05287 1.06370 1.06565 1.08902 1.10954 1.12411 1.13271 1.14287 1.14514 1.18244 1.20423 1.20921 1.21309 1.22309 1.23785 1.24285 1.24640 1.25896 1.26742 1.28363 1.29157 1.29723 1.30489 1.31737 1.35057 1.36307 1.37882 1.38372 1.38919 1.40220 1.41182 1.42403 1.43001 1.43693 1.45227 1.46979 1.47747 1.48324 1.50375 1.52404 1.53804 1.55934 1.57409 1.57634 1.61890 1.63051 1.63411 1.65071 1.66216 1.67875 1.69092 1.70641 1.71658 1.72339 1.72667 1.73840 1.74543 1.75632 1.76710 1.78464 1.78817 1.80515 1.81147 1.82071 1.82758 1.83568 1.85177 1.86328 1.86450 1.86783 1.87973 1.88577 1.89737 1.90013 1.90187 1.90652 1.91365 1.92017 1.92634 1.94052 1.94434 1.94645 1.95550 1.96298 1.96807 1.97164 1.97606 1.99538 2.00741 2.02582 2.03533 2.03981 2.04372 2.04748 2.05138 2.05385 2.06540 2.06753 2.07905 2.08100 2.09129 2.09459 2.10759 2.11241 2.11761 2.12488 2.13284 2.14255 2.15841 2.17191 2.17639 2.18707 2.19514 2.21174 2.22001 2.23480 2.23930 2.24744 2.25243 2.27033 2.28944 2.29266 2.29833 2.32318 2.33606 2.33836 2.34984 2.37551 2.38693 2.39343 2.40410 2.41231 2.42146 2.43486 2.44902 2.46568 2.47669 2.48712 2.49283 2.50858 2.52967 2.53592 2.55652 2.56096 2.57227 2.58040 2.58401 2.59892 2.60393 2.61605 2.63677 2.63819 2.65085 2.65361 2.67452 2.67784 2.68321 2.69071 2.70231 2.71563 2.72465 2.72910 2.74183 2.75263 2.76071 2.76573 2.77446 2.79209 2.81021 2.81420 2.82608 2.83404 2.84037 2.84432 2.86051 2.86474 2.87844 2.89996 2.91429 2.92014 2.93213 2.94390 2.95921 2.97158 3.00076 3.00999 3.01774 3.04508 3.05958 3.08424 3.11595 3.12972 3.14060 3.19342 3.19807 3.21253 3.22069 3.24970 3.26755 3.29713 3.30721 3.31385 3.33298 3.37451 3.40495 3.40606 3.45388 3.45591 3.46755 3.48254 3.48971 3.52004 3.53753 3.54206 3.62763 3.70796 3.90840 4.00931 4.06546 4.12425 4.13640 4.15790 4.17379 4.23237 4.28486 4.39071 4.40295 4.41006 4.43018 4.45665 4.48004 4.50091 4.52265 4.61539 4.66554 4.68095 4.71798 4.74979 4.89909 5.67124 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 F O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307989 -0.603077 -0.651814 -0.671213 -0.532553 -0.439458 -0.546327 -0.060364 -0.042577 -0.030471 -0.036045 0.253904 0.301507 -0.179014 -0.160765 0.323487 0.003077 -0.201069 -0.078052 0.341078 0.096007 -0.091837 -0.320923 0.469953 0.128186 0.100956 0.103364 0.124541 0.110018 0.082263 0.083077 0.110552 0.119534 0.112553 0.112553 0.087010 0.110514 0.136950 0.137813 0.129779 0.124416 0.125336 0.125119 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F O O O N N N C C C C C C C C C C C C C C C C C -0.307989 -0.603077 -0.651814 -0.671213 -0.532553 -0.439458 -0.546327 0.168778 0.185329 0.161810 0.157584 0.253904 0.301507 -0.059480 0.151352 0.323487 0.003077 -0.090555 0.196711 0.341078 0.225787 -0.091837 0.053948 0.469953 -1.00000 411.172 -9.883 312.751 2.479 8.876 157.619 428.541 -17.536 398.007 2.278 19.460 187.504 -0.0004 0.0003 0.0008 4.1421 5.8965 8.3356 30.3817 42.9009 51.9545 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 30.1627 42.8952 51.9155 53.4266 63.9348 83.6491 91.6729 124.0864 157.5325 173.3417 189.4789 203.3686 209.5658 229.6904 247.5628 262.2673 275.1004 290.6423 312.3340 327.4703 338.9966 362.3989 376.2483 387.7902 401.1737 417.3285 424.5183 452.3637 469.3792 496.4773 504.6501 523.9532 548.3988 576.1132 627.1622 649.5024 668.2338 691.8735 711.4384 745.1434 751.2506 769.0646 788.7520 801.6431 811.3557 816.9434 841.0737 862.8429 873.0853 919.4684 938.5460 954.0620 967.7599 972.0942 1022.3963 1049.8371 1065.0546 1078.1649 1094.0871 1100.8827 1107.7872 1111.8162 1145.0006 1163.2042 1168.2188 1175.4869 1194.1130 1219.7399 1230.6910 1252.9529 1265.4109 1274.2327 1286.5438 1307.6112 1322.6508 1331.3008 1360.3484 1361.8944 1374.6887 1377.5967 1394.4109 1402.2226 1410.4878 1411.4670 1418.3277 1422.3428 1430.3049 1467.1463 1492.1325 1492.8757 1493.6878 1497.3491 1500.3261 1504.0368 1511.0654 1512.5789 1516.2551 1521.1417 1537.4268 1577.0599 1635.7899 1645.7832 1673.4373 1704.9658 2921.2618 2926.3073 2942.5536 2967.5271 2980.9670 3055.7743 3070.2785 3075.7238 3078.3729 3084.8704 3102.3941 3115.9437 3123.2680 3131.5692 3143.0808 3167.2856 3221.4396 3228.0623 3260.6470 5.6055 11.8910 3.7833 3.8926 7.6386 3.0850 4.6160 4.7920 4.4732 5.4824 6.3833 4.1260 1.2059 5.3242 1.2406 2.9000 2.9687 4.9470 2.4790 3.1051 5.0804 3.1930 3.3528 4.3900 4.7933 3.0621 5.3871 4.7076 3.5736 4.9340 2.8425 4.4654 4.3992 4.2601 4.8806 3.9645 5.6868 5.6550 3.7284 7.9006 7.2870 3.6045 4.6192 2.4007 7.0317 1.5784 1.4873 5.3235 1.6049 1.3655 3.6011 2.0282 2.5736 1.3711 2.4640 2.9464 2.8253 1.6185 1.8292 2.1344 1.8470 2.0263 1.7075 3.9124 1.7507 2.6605 2.1403 3.0503 1.0729 1.9328 1.7617 2.6895 1.7413 2.1209 1.6666 1.4737 3.8134 2.9052 1.8849 1.3811 1.5086 1.6657 2.9079 2.3599 1.5218 1.3148 1.6216 1.1960 1.0786 1.0814 1.1039 1.1105 1.1330 1.1143 2.9461 1.0540 1.1360 1.3668 2.1225 8.2305 6.9576 10.5514 8.1525 11.6614 1.0726 1.0705 1.0607 1.0710 1.0737 1.0353 1.0731 1.0886 1.0889 1.0627 1.0912 1.1043 1.1030 1.1028 1.1049 1.0894 1.0901 1.0905 1.0888 0.0030 0.0129 0.0060 0.0065 0.0184 0.0127 0.0229 0.0435 0.0654 0.0971 0.1350 0.1005 0.0312 0.1655 0.0448 0.1175 0.1324 0.2462 0.1425 0.1962 0.3440 0.2471 0.2796 0.3890 0.4545 0.3142 0.5720 0.5676 0.4639 0.7166 0.4265 0.7223 0.7795 0.8331 1.1310 0.9854 1.4962 1.5949 1.1119 2.5846 2.4231 1.2561 1.6932 0.9090 2.7273 0.6206 0.6199 2.3351 0.7208 0.6802 1.8689 1.0877 1.4201 0.7634 1.5175 1.9133 1.8882 1.1085 1.2901 1.5241 1.3355 1.4758 1.3190 3.1189 1.4077 2.1660 1.7981 2.6738 0.9574 1.7877 1.6620 2.5729 1.6981 2.1366 1.7178 1.5389 4.1578 3.1748 2.0987 1.5443 1.7283 1.9297 3.4086 2.7701 1.8036 1.5672 1.9546 1.5168 1.4149 1.4200 1.4512 1.4670 1.5026 1.4852 3.9634 1.4208 1.5388 1.8634 2.9559 12.0607 10.9690 16.8386 13.4511 19.9725 5.3930 5.4012 5.4113 5.5569 5.6214 5.6961 5.9599 6.0678 6.0799 5.9582 6.1877 6.3170 6.3392 6.3721 6.4313 6.4390 6.6653 6.6951 6.8202 6.1729 0.1349 1.3843 2.4629 0.8223 0.9520 3.9905 3.7752 2.1002 5.7257 3.4489 0.2783 2.7155 13.7564 0.3033 7.1260 4.7505 4.6839 0.4076 14.1247 7.7966 4.1988 10.0068 4.8972 3.8239 7.4757 3.8672 1.8228 3.2015 11.4565 0.9927 8.0474 5.8226 2.2932 49.0957 1.6451 2.0158 31.3552 7.8298 61.8971 43.9695 28.2897 21.6172 37.6594 39.8034 12.8222 42.2216 21.8050 5.5555 23.4187 91.3726 8.2084 20.3970 7.4033 85.0407 26.7364 5.9807 10.9171 19.8956 10.9921 8.2656 15.5532 66.8979 48.7875 74.1228 32.9536 69.2389 1.9229 18.1258 48.6956 170.2706 384.9443 279.3005 41.5701 75.3157 88.2140 349.8196 370.4643 88.0188 10.2250 44.5294 93.3767 6.9570 83.3288 73.7632 12.5661 3.5866 0.9290 4.6161 55.9734 9.5167 33.6042 45.9017 28.0466 206.8749 6.2041 22.6287 207.7780 282.5450 58.8746 31.4999 432.3882 96.8133 1243.4199 54.6979 110.2215 217.6110 91.1445 129.2344 24.2547 46.8695 71.4323 69.0960 41.6165 31.7045 45.4299 1.5072 43.4790 51.5596 12.0605 4.6875 8.8537 4.8090 0.02 -0.00 -0.16 0.02 0.00 0.03 -0.03 0.00 0.20 -0.01 -0.00 0.17 -0.00 -0.02 -0.09 0.03 0.01 0.15 -0.01 0.01 -0.06 0.05 -0.04 -0.05 -0.00 -0.01 -0.03 0.02 0.00 0.07 -0.04 0.02 0.09 0.00 -0.01 -0.12 -0.01 0.00 -0.08 -0.01 -0.00 -0.11 0.00 0.05 0.29 0.01 -0.00 -0.13 0.00 0.00 -0.06 0.01 0.00 -0.10 -0.02 0.01 -0.12 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.05 0.01 -0.04 -0.16 -0.02 0.00 0.15 0.04 -0.04 -0.11 0.14 -0.07 -0.04 0.08 -0.03 -0.02 -0.06 -0.00 -0.06 0.07 -0.01 0.10 -0.07 0.03 0.06 -0.13 0.03 0.09 -0.02 0.02 0.14 -0.01 -0.01 -0.11 0.06 0.05 0.33 0.02 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