Gaussian 16 GINC-DIZZY GMALLOCI lomefloxacin opt6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 332.19700639999974 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9191,-1.9713,-.367;1.9091,2.5345,.6021;-3.1086,2.397,.3805;-5.4466,1.6255,-.5247;-5.9878,-.4817,.1802;2.7743,-.0474,.1009;5.5823,-.5238,.2503;-1.9086,-1.4292,-.363;5.0426,.3687,-.7815;3.72,.9974,-.3181;3.3006,-1.0404,1.0427;4.6334,-1.5957,.5435;1.4107,.2667,.1144;6.0728,1.4527,-1.0937;.4624,-.7323,-.1283;-.9157,-.4508,-.123;1.0052,1.5724,.3687;-1.3005,.8848,.1378;-.3502,1.8859,.3812;-1.5192,-2.812,-.6326;-2.7419,1.2499,.1571;-3.2421,-1.0624,-.3415;-3.7186,.1654,-.1068;-1.4249,-3.6209,.6446;-5.1677,.3669,-.1238;6.3996,-.9646,-.147;5.6646,.0255,1.0939;4.8581,-.2434,-1.6643;3.2668,1.4772,-1.1856;3.9338,1.5806,.5776;3.5015,-.4973,1.9662;2.5852,-1.8627,1.0386;4.4406,-2.0845,-.4115;5.0746,-2.1598,1.3652;6.4625,1.8627,-.162;6.8906,1.0213,-1.6709;5.6004,2.2475,-1.6709;-.6658,2.91,.5806;-2.3324,-3.2382,-1.2202;-.5141,-2.7591,-1.051;-3.9995,-1.8233,-.5299;-1.4427,-4.6838,.4037;-.4945,-3.3805,1.1591;-2.2696,-3.3805,1.2901; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 lomefloxacin opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 27 16 20 22 10 14 28 29 30 12 31 32 33 34 15 17 35 36 37 16 18 19 19 21 38 24 39 40 23 23 41 25 42 43 44 1.3419 1.3406 1.2248 1.35 1.2186 1.4702 1.4663 1.3994 1.4671 1.4613 1.01 1.01 1.4145 1.4617 1.3832 1.536 1.5277 1.09 1.09 1.09 1.5277 1.09 1.09 1.09 1.09 1.3986 1.3907 1.09 1.09 1.09 1.4066 1.4142 1.3912 1.4016 1.487 1.09 1.5147 1.09 1.09 1.4831 1.3378 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 11 9 9 9 12 12 26 16 16 20 7 7 7 10 10 14 6 6 6 9 9 29 6 6 6 12 12 31 7 7 7 11 11 33 6 6 15 9 9 9 35 35 36 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 39 3 3 18 8 8 23 21 21 22 20 20 20 42 42 43 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 27 26 27 27 20 22 22 10 14 28 14 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 17 17 35 36 37 36 37 37 13 16 16 15 18 18 13 19 19 19 21 21 18 38 38 24 39 40 39 40 40 18 23 23 23 41 41 22 25 25 42 43 44 43 44 44 5 23 23 115.6856 118.0367 119.707 110.3936 106.6519 106.6519 106.5112 106.5112 119.9998 119.9125 119.3849 120.7025 110.7064 109.1055 106.8751 110.6026 109.1724 110.3109 110.425 105.7949 105.7952 107.3408 107.3409 119.9999 110.4515 105.8381 105.838 107.2881 107.2881 119.9999 111.4351 105.5467 105.5467 107.1545 107.1545 120.0002 119.9133 119.778 120.3087 109.4712 109.4709 109.4712 109.4714 109.4714 109.4711 117.362 121.2592 121.3788 123.2766 119.5748 117.1486 120.6012 119.578 119.8208 121.4732 119.869 118.6578 119.8698 119.6976 120.4326 111.4857 105.6965 105.6964 106.9882 106.988 120.0003 121.5004 121.3394 117.1602 126.1218 118.8204 115.0578 117.889 123.6129 118.4981 109.4715 109.4712 109.4715 109.4709 109.4709 109.4713 125.7492 109.6605 124.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 28 28 28 7 7 7 10 10 10 28 28 28 6 6 6 31 31 31 32 32 32 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 39 39 39 40 40 40 3 3 18 18 8 8 41 41 21 21 22 22 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 9 29 30 9 29 30 12 31 32 12 31 32 15 17 15 17 10 14 28 10 14 28 10 14 28 11 33 34 11 33 34 11 33 34 15 18 15 18 24 39 40 24 39 40 23 41 23 41 6 29 30 6 29 30 6 29 30 35 36 37 35 36 37 35 36 37 7 33 34 7 33 34 7 33 34 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 38 18 38 17 38 17 38 3 23 3 23 42 43 44 42 43 44 42 43 44 22 25 22 25 21 25 21 25 4 5 4 5 49.9213 165.762 -65.9197 -158.5397 -42.6989 85.6193 -49.5843 66.2314 -165.4 159.3812 -84.8031 43.5655 149.5986 -30.3671 -60.0352 119.999 59.678 -178.3809 -59.1089 174.9982 -63.0607 56.2112 -55.6421 66.299 -174.429 -59.746 56.2381 -175.7302 -175.1545 -59.1704 68.8613 55.6625 171.6466 -60.3217 0.0402 -179.9663 -179.855 0.1386 89.9977 -154.1041 -25.9002 -90.1085 25.7897 153.9936 -0.1386 179.8611 179.967 -0.0332 -53.6551 -168.5253 61.2155 -174.714 70.4158 -59.8434 63.731 -51.1393 178.6016 -46.5271 73.473 -166.5273 75.4766 -164.5233 -44.5236 -163.6425 -43.6424 76.3573 53.3797 -61.615 168.3744 -61.5262 -176.5209 53.4685 168.2855 53.2908 -76.7198 0.0278 -179.9579 179.9934 0.0076 -0.0355 179.945 179.9989 -0.0206 0.0222 -179.9715 -179.9926 0.0136 179.9835 -0.0297 -0.0225 179.9642 179.9925 -0.0076 0.0118 -179.9883 0.0102 -179.9897 -179.9767 0.0233 179.9561 -0.0837 -0.0567 179.9034 162.535 -77.4653 42.535 47.4309 167.4306 -72.5691 -82.3612 37.6386 157.6389 -179.9492 0.0511 0.0906 -179.9091 0.0192 -179.9811 -179.9806 0.0192 30.0171 -149.9923 -149.9826 30.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 27 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00250 0.00376 0.00385 0.00697 0.00815 0.00996 0.01214 0.01259 0.01277 0.01468 0.01622 0.01743 0.01771 0.01975 0.02029 0.02128 0.02133 0.02263 0.02405 0.02457 0.02525 0.02895 0.03031 0.03435 0.03904 0.04283 0.04530 0.04596 0.04765 0.04998 0.05076 0.05329 0.05411 0.05444 0.05606 0.05687 0.05772 0.05870 0.05986 0.06358 0.07312 0.07939 0.08613 0.08755 0.08903 0.09079 0.09528 0.09625 0.12107 0.12174 0.13232 0.13922 0.15539 0.15726 0.15790 0.15851 0.15966 0.16001 0.16032 0.16048 0.16203 0.17154 0.19980 0.21108 0.22282 0.22983 0.23448 0.23976 0.24151 0.24675 0.24900 0.25072 0.25130 0.25492 0.26470 0.27574 0.28529 0.29116 0.29361 0.30400 0.30942 0.32253 0.32763 0.33439 0.34019 0.34586 0.34673 0.34728 0.34762 0.34777 0.34798 0.34809 0.34812 0.34812 0.34813 0.34815 0.34818 0.34821 0.34858 0.34954 0.35096 0.35332 0.35868 0.35977 0.36840 0.39211 0.40330 0.40917 0.42023 0.44151 0.44974 0.45327 0.45973 0.46128 0.46990 0.47158 0.48590 0.54265 0.54973 0.55892 0.57056 0.58741 0.75208 0.92189 0.93863 -9.85211473e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.56591 2.56221 2.34837 2.37155 2.39082 2.76184 2.76934 2.66657 2.87995 2.85510 1.93584 1.94068 2.63712 2.80465 2.57693 2.89239 2.87631 2.06467 2.06155 2.07952 2.87659 2.08308 2.05943 2.06051 2.06023 2.64133 2.66339 2.06752 2.06600 2.06479 2.66703 2.68018 2.59352 2.64988 2.82496 2.04702 2.88659 2.06177 2.05520 2.74469 2.58872 2.04836 2.92048 2.06808 2.06391 2.06726 1.97076 2.08108 2.04504 1.97029 1.91199 1.90596 1.91138 1.91412 1.84596 2.17083 2.06774 2.04342 1.88267 1.91617 1.82845 1.98124 1.91112 1.93720 1.92181 1.90932 1.96767 1.87758 1.90924 1.87556 1.91818 1.94860 1.91537 1.92277 1.87784 1.87936 1.91573 1.85822 1.87756 1.94008 1.95203 1.91682 2.07643 2.17984 2.02668 1.94997 1.94312 1.90059 1.89984 1.88717 1.88108 2.01694 2.10060 2.16536 2.17182 2.06931 2.04175 2.06983 2.08061 2.13272 2.09230 2.14275 2.04810 2.10704 2.11225 2.06359 1.97535 1.84538 1.90207 1.92081 1.94422 1.87066 2.07517 2.21125 1.99676 2.22476 2.01935 2.03907 2.06480 2.19921 2.01913 1.90887 1.94592 1.93508 1.88512 1.88906 1.89824 2.21599 2.05682 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2.92048 2.06808 2.06391 2.06726 1.97076 2.08108 2.04504 1.97029 1.91199 1.90596 1.91138 1.91412 1.84596 2.17083 2.06774 2.04342 1.88267 1.91617 1.82845 1.98124 1.91112 1.93720 1.92181 1.90932 1.96766 1.87758 1.90924 1.87556 1.91818 1.94860 1.91537 1.92277 1.87784 1.87936 1.91573 1.85822 1.87756 1.94008 1.95203 1.91682 2.07643 2.17984 2.02668 1.94997 1.94312 1.90059 1.89984 1.88717 1.88108 2.01694 2.10060 2.16536 2.17182 2.06931 2.04175 2.06983 2.08061 2.13272 2.09230 2.14276 2.04810 2.10704 2.11225 2.06359 1.97535 1.84538 1.90207 1.92081 1.94422 1.87066 2.07517 2.21125 1.99676 2.22476 2.01935 2.03907 2.06480 2.19921 2.01913 1.90887 1.94592 1.93508 1.88513 1.88906 1.89824 2.21599 2.05682 2.01031 1.07045 3.13040 -1.06704 -2.70660 -0.64665 1.43911 -1.03998 1.09907 -3.10173 2.72301 -1.42113 0.66127 2.59177 -0.52535 -1.21159 1.95447 0.96896 3.13601 -1.06596 3.10388 -1.01225 1.06897 -1.16513 1.00192 3.08314 -0.95995 1.14156 -3.08761 -3.09522 -0.99370 1.06030 1.16956 -3.01211 -0.95811 0.06804 -3.10075 -3.12786 -0.01347 1.38916 -2.79019 -0.78439 -1.69881 0.40502 2.41082 0.01701 -3.12773 3.10826 -0.03648 -0.99260 -3.07203 1.17897 -3.11990 1.08386 -0.94833 0.98773 -1.09170 -3.12390 -1.11088 1.01739 3.08899 0.99767 3.12594 -1.08565 -3.12409 -0.99582 1.07578 0.95414 -1.09697 3.03671 -1.20010 3.03197 0.88246 3.03896 0.98785 -1.16166 0.03549 -3.13212 -3.12845 -0.01288 -0.04759 3.10176 3.11784 -0.01599 -0.02394 -3.13873 -3.13833 0.03007 -3.13566 0.01495 -0.01924 3.13137 -3.10758 0.00674 0.02620 3.14052 -0.00753 -3.12259 3.12553 0.01047 3.11946 -0.01703 -0.01333 3.13336 3.09481 -1.10473 1.01301 1.03440 3.11804 -1.04740 -1.03791 1.04573 -3.11971 -3.11793 0.03342 0.01809 -3.11374 -0.01984 3.11299 3.12493 -0.02542 0.13131 -3.02242 -3.00074 0.12871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.373979e-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 R46 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 27 16 20 22 10 14 28 29 30 12 31 32 33 34 15 17 35 36 37 16 18 19 19 21 38 24 39 40 23 23 41 25 42 43 44 1.3578 1.3559 1.2427 1.255 1.2652 1.4615 1.4655 1.4111 1.524 1.5109 1.0244 1.027 1.3955 1.4842 1.3637 1.5306 1.5221 1.0926 1.0909 1.1004 1.5222 1.1023 1.0898 1.0904 1.0902 1.3977 1.4094 1.0941 1.0933 1.0926 1.4113 1.4183 1.3724 1.4023 1.4949 1.0832 1.5275 1.091 1.0876 1.4524 1.3699 1.0839 1.5454 1.0944 1.0922 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 11 9 9 9 12 12 26 16 16 20 7 7 7 10 10 14 6 6 6 9 9 29 6 6 6 12 12 31 7 7 7 11 11 33 6 6 15 9 9 9 35 35 36 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 39 3 3 18 8 8 23 21 21 22 20 20 20 42 42 43 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 27 26 27 27 20 22 22 10 14 28 14 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 17 17 35 36 37 36 37 37 13 16 16 15 18 18 13 19 19 19 21 21 18 38 38 24 39 40 39 40 40 18 23 23 23 41 41 22 25 25 42 43 44 43 44 44 5 23 23 112.9163 119.2371 117.1722 112.8893 109.5488 109.2036 109.5141 109.6711 105.7656 124.3792 118.4726 117.0793 107.8692 109.7884 104.7624 113.5169 109.4989 110.9932 110.1117 109.3962 112.7389 107.5774 109.3911 107.4619 109.9036 111.6463 109.7428 110.1664 107.5925 107.6793 109.7631 106.4681 107.5764 111.1583 111.8433 109.8256 118.9707 124.8955 116.1201 111.725 111.3326 108.8957 108.8529 108.1267 107.7777 115.5619 120.3553 124.066 124.436 118.5629 116.9839 118.5925 119.2101 122.1959 119.88 122.7708 117.3473 120.7245 121.023 118.2347 113.179 105.7322 108.9803 110.0542 111.3954 107.1808 118.8985 126.6951 114.4057 127.4694 115.7001 116.8302 118.3044 126.0055 115.6879 109.3703 111.4929 110.872 108.0097 108.2354 108.7614 126.9666 117.8469 115.1822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 28 28 28 7 7 7 10 10 10 28 28 28 6 6 6 31 31 31 32 32 32 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 39 39 39 40 40 40 3 3 18 18 8 8 41 41 21 21 22 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 9 29 30 9 29 30 12 31 32 12 31 32 15 17 15 17 10 14 28 10 14 28 10 14 28 11 33 34 11 33 34 11 33 34 15 18 15 18 24 39 40 24 39 40 23 41 23 41 6 29 30 6 29 30 6 29 30 35 36 37 35 36 37 35 36 37 7 33 34 7 33 34 7 33 34 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 38 18 38 17 38 17 38 3 23 3 23 42 43 44 42 43 44 42 43 44 22 25 22 25 21 25 21 25 4 5 4 61.332 179.3585 -61.1368 -155.0764 -37.05 82.4547 -59.5866 62.9718 -177.7161 156.017 -81.4246 37.8876 148.4974 -30.1006 -69.419 111.983 55.5171 179.6802 -61.0748 177.8394 -57.9975 61.2475 -66.7573 57.4058 176.6508 -55.0011 65.4068 -176.9073 -177.3428 -56.9349 60.751 67.0108 -172.5813 -54.8954 3.8981 -177.6601 -179.2135 -0.7717 79.5935 -159.8659 -44.9419 -97.3345 23.206 138.13 0.9746 -179.2057 178.0906 -2.0897 -56.8715 -176.0141 67.5499 -178.7569 62.1005 -54.3355 56.5926 -62.5499 -178.986 -63.6489 58.2921 176.9861 57.1622 179.1031 -62.2028 -178.997 -57.0561 61.638 54.6683 -62.8517 173.9905 -68.7608 173.7192 50.5614 174.1198 56.5998 -66.558 2.0336 -179.4574 -179.2471 -0.7381 -2.7269 177.7178 178.6393 -0.9161 -1.3718 -179.836 -179.813 1.7227 -179.6602 0.8563 -1.1023 179.4142 -178.0514 0.3859 1.5013 179.9385 -0.4314 -178.9113 179.0797 0.5998 178.732 -0.9758 -0.7638 179.5283 177.3195 -63.2965 58.0414 59.2666 178.6506 -60.0115 -59.4679 59.916 -178.7461 -178.6446 1.9148 1.0365 -178.4041 -1.1364 178.3614 179.0456 -1.4566 7.5246 -173.171 -171.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.19700639999974 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1.81405 1.81929 1.82969 1.83142 1.83728 1.85186 1.85472 1.85997 1.86641 1.87201 1.88101 1.88327 1.89254 1.89431 1.90480 1.91743 1.92385 1.93015 1.93571 1.93798 1.95381 1.95758 1.96493 1.97336 1.98061 1.99336 2.02186 2.02346 2.03263 2.03840 2.04434 2.04852 2.05165 2.05965 2.06434 2.07402 2.08146 2.08398 2.10550 2.10797 2.11307 2.11867 2.12514 2.12990 2.14763 2.15261 2.17014 2.17535 2.17968 2.18339 2.19059 2.21845 2.22984 2.23397 2.23726 2.25407 2.26046 2.27060 2.28349 2.28645 2.29711 2.29958 2.31204 2.32736 2.33429 2.34725 2.36184 2.37330 2.37850 2.38272 2.39365 2.41478 2.41915 2.44628 2.44847 2.45487 2.46901 2.47560 2.48564 2.49978 2.51510 2.52420 2.53107 2.54430 2.55744 2.57724 2.58187 2.58510 2.59846 2.60402 2.62311 2.64070 2.64742 2.65980 2.67888 2.68122 2.69479 2.70070 2.70916 2.72031 2.73424 2.75380 2.75880 2.76700 2.77148 2.78138 2.78195 2.79852 2.80627 2.81242 2.82092 2.82941 2.83193 2.83877 2.85116 2.87179 2.88814 2.89868 2.91458 2.92516 2.93218 2.93865 2.94281 2.95029 2.97347 2.99054 3.01772 3.04443 3.05928 3.09185 3.11332 3.13981 3.15418 3.16092 3.20638 3.21389 3.22370 3.25046 3.26064 3.27608 3.29499 3.30830 3.31780 3.32736 3.36912 3.40937 3.41195 3.43902 3.45548 3.46857 3.47654 3.49049 3.53568 3.54492 3.60512 3.66009 3.90988 4.00197 4.07708 4.10875 4.12199 4.14111 4.15175 4.22149 4.24969 4.32826 4.38323 4.41747 4.43395 4.46813 4.47779 4.51216 4.53643 4.61226 4.64956 4.67036 4.70168 4.73020 4.87744 5.64642 6.09234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F 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 -0.292751 -0.300913 -0.589006 -0.648256 -0.668333 -0.528198 -0.483442 -0.563529 -0.001133 -0.027287 -0.060199 -0.087255 0.156361 -0.342363 0.317706 0.292588 0.341245 -0.004520 -0.201386 -0.070201 0.348239 0.101746 -0.087992 -0.322860 0.479565 0.375810 0.363789 0.179929 0.160695 0.132035 0.138952 0.164116 0.187517 0.185530 0.144721 0.146409 0.157663 0.120734 0.135722 0.141724 0.135907 0.124994 0.123076 0.122855 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 54.4489 -11.5365 0.5232 55.6601 -161.1340 -145.6780 -135.5748 17.3534 0.8260 -5.3878 -13.6717 1.7842 11.8874 17.3534 0.8260 -5.3878 1820.4524 -64.1121 -2.1380 96.8951 -180.9711 38.1757 23.7322 2.1939 -11.4639 -12.6585 -11648.1335 -2354.7231 -442.2769 65.2572 -163.7416 99.7276 -25.0904 1.9500 -21.3944 -2373.0367 -1722.3823 -457.7672 -104.4570 22.9628 -18.8440 0 -1248.8801366 1.899E-9 7.226E-6 -10.1645563,1.3265313,8.838025,12.9018313,0.6141022,-4.0056936 C01 [X(C17H19F2N3O3)] 21.4218503 -4.5388077 0.2058477 0.000004359 -0.000001255 0.000003899 -0.000008717 0.000004020 -0.000006907 -0.000007941 -0.000009253 -0.000013562 -0.000004567 -0.000017443 -0.000014644 0.000001580 -0.000018597 -0.000008819 -0.000001148 0.000004596 0.000001193 0.000000400 0.000011914 0.000007164 0.000003012 -0.000008574 -0.000001521 -0.000000628 0.000007845 0.000003619 -0.000003036 0.000006274 0.000000193 -0.000000195 0.000008779 0.000004838 0.000002266 0.000010673 0.000008334 -0.000002128 0.000001511 -0.000001268 -0.000002584 0.000009466 0.000002623 0.000000860 -0.000001906 -0.000000084 0.000000302 -0.000005298 -0.000002679 -0.000005662 0.000000908 -0.000005651 -0.000003456 -0.000005723 -0.000006853 -0.000006446 -0.000002505 -0.000008253 0.000007136 -0.000008510 0.000002798 -0.000004602 -0.000009270 -0.000009962 0.000002214 -0.000011831 -0.000004271 -0.000001168 -0.000012511 -0.000008417 0.000007394 -0.000004486 0.000005399 -0.000001577 -0.000016802 -0.000010844 0.000002093 0.000013088 0.000009553 -0.000002174 0.000015047 0.000006083 0.000002210 0.000004803 0.000005044 -0.000003630 0.000002980 -0.000002170 -0.000005985 0.000009130 -0.000001222 -0.000003003 0.000011876 0.000003416 0.000001342 0.000007464 0.000005559 0.000005050 0.000007744 0.000009679 0.000002684 0.000013921 0.000010604 -0.000005344 0.000012492 0.000001324 -0.000000664 0.000010659 0.000005241 -0.000003071 0.000006329 0.000000285 -0.000009303 -0.000002823 -0.000011439 0.000008896 -0.000012135 0.000002655 0.000008257 -0.000008177 0.000004207 0.000004486 -0.000014189 -0.000003181 0.000010415 -0.000004691 0.000008423 0.000005740 -0.000000738 0.000005613 0.000006333 -0.000004801 0.000003998 332.19700639999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9663,-1.8682,-.3915;1.8136,2.6123,.7806;-3.0962,2.4784,.4759;-5.763,1.4808,-.1249;-5.8644,-.76,-.357;2.7977,.0027,.1195;5.5686,-.6142,.2042;-1.8779,-1.3739,-.4034;5.0261,.3475,-.8463;3.776,1.0164,-.2696;3.2966,-.9027,1.1582;4.5423,-1.6238,.6625;1.4302,.3472,.1674;6.1116,1.3349,-1.2505;.475,-.6311,-.1232;-.9176,-.4023,-.1182;.9322,1.6319,.4639;-1.352,.9173,.1673;-.4102,1.9168,.4506;-1.5722,-2.8014,-.6705;-2.7952,1.3061,.1938;-3.1932,-1.0147,-.3792;-3.7138,.2255,-.1191;-1.3204,-3.6104,.6005;-5.253,.3368,-.2021;6.3871,-1.1039,-.1696;5.909,-.0768,1.0104;4.7435,-.2897,-1.6876;3.3511,1.6491,-1.0502;4.0647,1.6717,.5659;3.5163,-.3651,2.0951;2.5442,-1.6594,1.3794;4.3171,-2.2497,-.2015;5.0009,-2.2268,1.4465;6.4163,1.9677,-.4116;6.9925,.8193,-1.6422;5.7247,1.982,-2.0414;-.7722,2.9111,.6826;-2.4411,-3.1961,-1.1992;-.727,-2.8606,-1.3524;-3.9009,-1.8071,-.5942;-1.1493,-4.6584,.3359;-.4401,-3.2494,1.1368;-2.1842,-3.563,1.2702; Gaussian 16 GINC-DIZZY GMALLOCI lomefloxacin opt 6-31G** 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 0 332.19700639999974 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;6;7;8;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9663,-1.8682,-.3915;1.8136,2.6123,.7806;-3.0962,2.4784,.4759;-5.763,1.4808,-.1249;-5.8644,-.76,-.357;2.7977,.0027,.1195;5.5686,-.6142,.2042;-1.8779,-1.3739,-.4034;5.0261,.3475,-.8463;3.776,1.0164,-.2696;3.2966,-.9028,1.1582;4.5423,-1.6238,.6625;1.4302,.3472,.1674;6.1116,1.3349,-1.2505;.475,-.6311,-.1232;-.9176,-.4023,-.1182;.9322,1.6319,.4639;-1.352,.9173,.1673;-.4102,1.9168,.4506;-1.5722,-2.8014,-.6705;-2.7952,1.3061,.1938;-3.1932,-1.0147,-.3792;-3.7138,.2255,-.1191;-1.3204,-3.6104,.6005;-5.253,.3368,-.2021;6.3871,-1.1038,-.1696;5.909,-.0768,1.0104;4.7435,-.2897,-1.6876;3.3511,1.6491,-1.0502;4.0647,1.6717,.5659;3.5163,-.3651,2.0951;2.5442,-1.6594,1.3794;4.3171,-2.2497,-.2015;5.0009,-2.2268,1.4465;6.4163,1.9677,-.4116;6.9925,.8193,-1.6422;5.7247,1.982,-2.0414;-.7722,2.9111,.6826;-2.4411,-3.1961,-1.1992;-.727,-2.8606,-1.3524;-3.9009,-1.8071,-.5942;-1.1493,-4.6584,.3359;-.4401,-3.2494,1.1368;-2.1842,-3.563,1.2702; lomefloxacin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 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 R46 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 20 20 20 21 22 22 23 24 24 24 15 17 21 25 25 10 11 13 9 12 26 27 16 20 22 10 14 28 29 30 12 31 32 33 34 15 17 35 36 37 16 18 19 19 21 38 24 39 40 23 23 41 25 42 43 44 1.3578 1.3559 1.2427 1.255 1.2652 1.4615 1.4655 1.4111 1.524 1.5109 1.0244 1.027 1.3955 1.4842 1.3637 1.5306 1.5221 1.0926 1.0909 1.1004 1.5222 1.1023 1.0898 1.0904 1.0902 1.3977 1.4094 1.0941 1.0933 1.0926 1.4113 1.4183 1.3724 1.4023 1.4949 1.0832 1.5275 1.091 1.0876 1.4524 1.3699 1.0839 1.5454 1.0944 1.0922 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 11 9 9 9 12 12 26 16 16 20 7 7 7 10 10 14 6 6 6 9 9 29 6 6 6 12 12 31 7 7 7 11 11 33 6 6 15 9 9 9 35 35 36 1 1 13 8 8 15 2 2 13 16 16 19 17 17 18 8 8 8 24 24 39 3 3 18 8 8 23 21 21 22 20 20 20 42 42 43 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 13 13 12 26 27 26 27 27 20 22 22 10 14 28 14 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 17 17 35 36 37 36 37 37 13 16 16 15 18 18 13 19 19 19 21 21 18 38 38 24 39 40 39 40 40 18 23 23 23 41 41 22 25 25 42 43 44 43 44 44 5 23 23 112.9163 119.2371 117.1722 112.8893 109.5488 109.2036 109.5141 109.6711 105.7656 124.3792 118.4726 117.0793 107.8692 109.7884 104.7624 113.5169 109.4989 110.9932 110.1117 109.3962 112.7389 107.5774 109.3911 107.4619 109.9036 111.6463 109.7428 110.1664 107.5925 107.6793 109.7631 106.4681 107.5764 111.1583 111.8433 109.8256 118.9707 124.8955 116.1201 111.725 111.3326 108.8957 108.8529 108.1267 107.7777 115.5619 120.3553 124.066 124.436 118.5629 116.9839 118.5925 119.2101 122.1959 119.88 122.7708 117.3473 120.7245 121.023 118.2347 113.179 105.7322 108.9803 110.0542 111.3954 107.1808 118.8985 126.6951 114.4057 127.4694 115.7001 116.8302 118.3044 126.0055 115.6879 109.3703 111.4929 110.872 108.0097 108.2354 108.7614 126.9666 117.8469 115.1822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 12 12 12 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 20 20 22 22 16 16 16 22 22 22 16 16 20 20 7 7 7 14 14 14 28 28 28 7 7 7 10 10 10 28 28 28 6 6 6 31 31 31 32 32 32 6 6 17 17 6 6 15 15 1 1 13 13 8 8 15 15 2 2 13 13 16 16 21 21 16 16 19 19 8 8 8 39 39 39 40 40 40 3 3 18 18 8 8 41 41 21 21 22 22 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 9 29 30 9 29 30 12 31 32 12 31 32 15 17 15 17 10 14 28 10 14 28 10 14 28 11 33 34 11 33 34 11 33 34 15 18 15 18 24 39 40 24 39 40 23 41 23 41 6 29 30 6 29 30 6 29 30 35 36 37 35 36 37 35 36 37 7 33 34 7 33 34 7 33 34 1 16 1 16 2 19 2 19 8 18 8 18 19 21 19 21 18 38 18 38 17 38 17 38 3 23 3 23 42 43 44 42 43 44 42 43 44 22 25 22 25 21 25 21 25 4 5 4 5 61.332 179.3585 -61.1368 -155.0764 -37.05 82.4547 -59.5866 62.9718 -177.7161 156.017 -81.4246 37.8876 148.4974 -30.1006 -69.419 111.983 55.5171 179.6802 -61.0748 177.8394 -57.9975 61.2475 -66.7573 57.4058 176.6508 -55.0011 65.4068 -176.9073 -177.3428 -56.9349 60.751 67.0108 -172.5813 -54.8954 3.8981 -177.6601 -179.2135 -0.7717 79.5935 -159.8659 -44.9419 -97.3345 23.206 138.13 0.9746 -179.2057 178.0906 -2.0897 -56.8715 -176.0141 67.5499 -178.7569 62.1005 -54.3355 56.5926 -62.5499 -178.986 -63.6489 58.2921 176.9861 57.1622 179.1031 -62.2028 -178.997 -57.0561 61.638 54.6683 -62.8517 173.9905 -68.7608 173.7192 50.5614 174.1198 56.5998 -66.558 2.0336 -179.4574 -179.2471 -0.7381 -2.7269 177.7178 178.6393 -0.9161 -1.3718 -179.836 -179.813 1.7227 -179.6602 0.8563 -1.1023 179.4142 -178.0514 0.3859 1.5013 179.9385 -0.4314 -178.9113 179.0797 0.5998 178.732 -0.9758 -0.7638 179.5283 177.3195 -63.2965 58.0414 59.2666 178.6506 -60.0115 -59.4679 59.916 -178.7461 -178.6446 1.9148 1.0365 -178.4041 -1.1364 178.3614 179.0456 -1.4566 7.5246 -173.171 -171.9288 7.3755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00223 0.00242 0.00294 0.00384 0.00446 0.00539 0.00691 0.00761 0.00830 0.00933 0.01395 0.01545 0.01690 0.01717 0.01802 0.01947 0.02057 0.02227 0.02335 0.02414 0.02533 0.02801 0.03086 0.03667 0.03819 0.03944 0.04101 0.04331 0.04393 0.04444 0.04446 0.04468 0.04556 0.04621 0.04650 0.04745 0.04845 0.05410 0.05771 0.06004 0.06349 0.07127 0.07462 0.07591 0.08288 0.08437 0.08717 0.09149 0.10056 0.10764 0.11730 0.11999 0.12212 0.12449 0.12490 0.12743 0.13542 0.14859 0.15245 0.15636 0.16395 0.17127 0.17783 0.18026 0.18321 0.18616 0.19078 0.19331 0.19841 0.20068 0.20590 0.21181 0.21979 0.22181 0.22770 0.23386 0.23698 0.24777 0.25616 0.25866 0.26505 0.28033 0.28601 0.29707 0.30186 0.30654 0.31003 0.32115 0.32588 0.33307 0.33551 0.34011 0.34073 0.34212 0.34352 0.34493 0.34501 0.34872 0.34949 0.34969 0.35074 0.35167 0.35304 0.35375 0.35683 0.35952 0.36763 0.37341 0.38141 0.39952 0.41356 0.42104 0.42217 0.42959 0.43210 0.44068 0.44656 0.49483 0.49916 0.52036 0.52391 0.57346 0.68206 0.73369 0.75475 Angle between quadratic step and forces= 73.16 degrees. 1 2 0.00001282 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.56591 2.56221 2.34837 2.37155 2.39082 2.76184 2.76934 2.66657 2.87995 2.85510 1.93584 1.94068 2.63712 2.80465 2.57693 2.89239 2.87631 2.06467 2.06155 2.07952 2.87659 2.08308 2.05943 2.06051 2.06023 2.64133 2.66339 2.06752 2.06600 2.06479 2.66703 2.68018 2.59352 2.64988 2.82496 2.04702 2.88659 2.06177 2.05520 2.74469 2.58872 2.04836 2.92048 2.06808 2.06391 2.06726 1.97076 2.08108 2.04504 1.97029 1.91199 1.90596 1.91138 1.91412 1.84596 2.17083 2.06774 2.04342 1.88267 1.91617 1.82845 1.98124 1.91112 1.93720 1.92181 1.90932 1.96767 1.87758 1.90924 1.87556 1.91818 1.94860 1.91537 1.92277 1.87784 1.87936 1.91573 1.85822 1.87756 1.94008 1.95203 1.91682 2.07643 2.17984 2.02668 1.94997 1.94312 1.90059 1.89984 1.88717 1.88108 2.01694 2.10060 2.16536 2.17182 2.06931 2.04175 2.06983 2.08061 2.13272 2.09230 2.14275 2.04810 2.10704 2.11225 2.06359 1.97535 1.84538 1.90207 1.92081 1.94422 1.87066 2.07517 2.21125 1.99676 2.22476 2.01935 2.03907 2.06480 2.19921 2.01913 1.90887 1.94592 1.93508 1.88512 1.88906 1.89824 2.21599 2.05682 2.01031 1.07045 3.13040 -1.06704 -2.70659 -0.64664 1.43911 -1.03998 1.09906 -3.10173 2.72301 -1.42113 0.66126 2.59177 -0.52535 -1.21159 1.95447 0.96896 3.13601 -1.06596 3.10388 -1.01225 1.06897 -1.16513 1.00192 3.08314 -0.95995 1.14156 -3.08761 -3.09522 -0.99370 1.06030 1.16956 -3.01211 -0.95811 0.06803 -3.10075 -3.12787 -0.01347 1.38917 -2.79019 -0.78438 -1.69881 0.40502 2.41082 0.01701 -3.12773 3.10827 -0.03647 -0.99260 -3.07202 1.17897 -3.11990 1.08386 -0.94833 0.98773 -1.09170 -3.12389 -1.11088 1.01739 3.08899 0.99767 3.12594 -1.08564 -3.12409 -0.99582 1.07579 0.95414 -1.09697 3.03671 -1.20010 3.03197 0.88246 3.03896 0.98785 -1.16166 0.03549 -3.13212 -3.12845 -0.01288 -0.04759 3.10176 3.11784 -0.01599 -0.02394 -3.13873 -3.13833 0.03007 -3.13566 0.01494 -0.01924 3.13137 -3.10758 0.00673 0.02620 3.14052 -0.00753 -3.12259 3.12553 0.01047 3.11946 -0.01703 -0.01333 3.13336 3.09481 -1.10473 1.01301 1.03440 3.11804 -1.04740 -1.03791 1.04573 -3.11971 -3.11794 0.03342 0.01809 -3.11374 -0.01983 3.11299 3.12493 -0.02542 0.13133 -3.02240 -3.00072 0.12873 -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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1.90924 1.87556 1.91818 1.94859 1.91537 1.92277 1.87784 1.87936 1.91573 1.85822 1.87756 1.94008 1.95203 1.91682 2.07643 2.17984 2.02668 1.94997 1.94312 1.90059 1.89984 1.88717 1.88108 2.01694 2.10060 2.16536 2.17182 2.06931 2.04175 2.06983 2.08061 2.13272 2.09230 2.14276 2.04810 2.10704 2.11225 2.06359 1.97535 1.84537 1.90207 1.92081 1.94422 1.87066 2.07517 2.21125 1.99676 2.22476 2.01935 2.03907 2.06480 2.19921 2.01913 1.90887 1.94592 1.93508 1.88512 1.88906 1.89824 2.21599 2.05682 2.01031 1.07045 3.13040 -1.06704 -2.70660 -0.64665 1.43910 -1.03998 1.09907 -3.10173 2.72302 -1.42112 0.66127 2.59178 -0.52534 -1.21159 1.95448 0.96896 3.13601 -1.06596 3.10388 -1.01225 1.06897 -1.16513 1.00192 3.08314 -0.95995 1.14156 -3.08761 -3.09522 -0.99370 1.06030 1.16956 -3.01211 -0.95811 0.06805 -3.10074 -3.12786 -0.01346 1.38916 -2.79020 -0.78440 -1.69881 0.40502 2.41082 0.01701 -3.12773 3.10826 -0.03648 -0.99260 -3.07203 1.17897 -3.11990 1.08386 -0.94834 0.98772 -1.09170 -3.12390 -1.11089 1.01738 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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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.48D-14 1.00D-09 XBig12= 3.27D+02 8.91D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.48D-14 1.00D-09 XBig12= 8.24D+01 9.79D-01. 132 vectors produced by pass 2 Test12= 3.48D-14 1.00D-09 XBig12= 5.27D-01 5.67D-02. 132 vectors produced by pass 3 Test12= 3.48D-14 1.00D-09 XBig12= 2.17D-03 4.57D-03. 132 vectors produced by pass 4 Test12= 3.48D-14 1.00D-09 XBig12= 5.47D-06 2.56D-04. 92 vectors produced by pass 5 Test12= 3.48D-14 1.00D-09 XBig12= 6.84D-09 7.71D-06. 26 vectors produced by pass 6 Test12= 3.48D-14 1.00D-09 XBig12= 6.88D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 3.48D-14 1.00D-09 XBig12= 6.73D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 781 with 135 vectors. Isotropic polarizability for W= 0.000000 284.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.41915 2.44628 2.44847 2.45487 2.46901 2.47560 2.48564 2.49978 2.51510 2.52420 2.53107 2.54430 2.55744 2.57724 2.58187 2.58510 2.59846 2.60402 2.62311 2.64070 2.64742 2.65980 2.67888 2.68122 2.69479 2.70070 2.70916 2.72031 2.73424 2.75380 2.75880 2.76700 2.77148 2.78138 2.78195 2.79852 2.80627 2.81242 2.82092 2.82941 2.83193 2.83877 2.85116 2.87179 2.88814 2.89868 2.91458 2.92516 2.93218 2.93865 2.94281 2.95029 2.97347 2.99054 3.01772 3.04443 3.05928 3.09185 3.11332 3.13981 3.15418 3.16092 3.20638 3.21389 3.22370 3.25046 3.26064 3.27608 3.29499 3.30830 3.31780 3.32736 3.36912 3.40937 3.41195 3.43902 3.45548 3.46857 3.47654 3.49049 3.53568 3.54492 3.60512 3.66009 3.90988 4.00197 4.07708 4.10875 4.12199 4.14111 4.15175 4.22149 4.24969 4.32826 4.38323 4.41747 4.43395 4.46813 4.47779 4.51216 4.53643 4.61226 4.64956 4.67036 4.70168 4.73020 4.87744 5.64642 6.09234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F 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 -0.292751 -0.300913 -0.589006 -0.648256 -0.668333 -0.528198 -0.483442 -0.563529 -0.001133 -0.027287 -0.060199 -0.087255 0.156361 -0.342363 0.317706 0.292588 0.341245 -0.004519 -0.201386 -0.070201 0.348239 0.101746 -0.087992 -0.322860 0.479565 0.375810 0.363789 0.179929 0.160695 0.132035 0.138952 0.164116 0.187517 0.185530 0.144721 0.146409 0.157663 0.120734 0.135722 0.141724 0.135907 0.124994 0.123076 0.122855 -0.00000 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 25 F F O O O N N N C C C C C C C C C C C C C C C C C -0.292751 -0.300913 -0.589006 -0.648256 -0.668333 -0.528198 0.256157 -0.563529 0.178795 0.265443 0.242869 0.285792 0.156361 0.106430 0.317706 0.292588 0.341245 -0.004519 -0.080652 0.207245 0.348239 0.237653 -0.087992 0.048064 0.479565 0.00000 385.369 -7.103 306.844 8.836 22.199 160.607 405.649 -16.833 397.471 8.372 42.093 192.252 -19.2833 -10.8350 -0.0004 -0.0003 0.0003 5.7596 26.5750 29.0896 44.4844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6896 28.9778 44.0413 53.1609 60.1456 78.9345 97.0529 127.1058 143.3850 150.1824 176.0121 179.8005 198.2581 212.6859 218.9590 232.8752 244.2007 253.4044 280.1405 290.9498 319.3266 345.3286 363.5919 368.1651 380.3266 390.2004 406.3962 422.4254 434.9692 442.2033 456.4685 490.3076 502.0906 529.1856 544.1169 552.2488 568.7498 642.3537 655.2369 673.1229 693.1001 735.1621 747.8366 764.1268 777.9613 807.8724 808.8389 843.7395 857.9236 878.7862 885.5976 908.6438 916.9936 935.0676 968.2415 978.8918 987.9648 994.8255 1017.8615 1042.4889 1056.0883 1066.2781 1098.9223 1110.3903 1134.0931 1145.1476 1147.6363 1170.4064 1191.0142 1201.6326 1222.2857 1249.8460 1272.8153 1292.3384 1309.8078 1321.4022 1322.0867 1347.3403 1356.9249 1365.5559 1372.9536 1387.4589 1388.0487 1404.2227 1405.9187 1417.6837 1422.9771 1426.3163 1433.6094 1441.3201 1449.3641 1487.6465 1493.4503 1496.4059 1497.7039 1499.5684 1502.1778 1504.5988 1509.4067 1523.7967 1525.6660 1580.1074 1632.4835 1652.3720 1653.7885 1678.9678 1713.2655 2986.3452 3004.2342 3057.0107 3060.8906 3109.6113 3113.6474 3117.1988 3127.3359 3137.4060 3141.1164 3144.8112 3148.3499 3154.4799 3178.5681 3180.6229 3223.1747 3234.9793 3420.3370 3491.0523 3.5621 6.2447 9.2602 4.1953 5.1608 13.3883 3.6187 4.4420 3.0995 5.3772 4.2693 8.3902 3.4590 1.2056 1.2343 2.7755 4.0144 2.9444 7.7660 9.2163 2.4216 3.9602 4.0994 4.2524 5.7865 4.8624 5.8055 6.5557 7.1515 3.0388 2.4078 4.6818 3.5794 5.2572 4.8422 4.9406 4.0147 9.3247 6.4407 8.3536 5.6732 4.9966 7.1923 5.5215 2.6628 6.0367 1.2943 3.8699 6.6610 2.5300 1.4777 1.3630 1.5602 2.6668 2.3940 1.3714 2.2019 2.8857 6.0404 1.4818 2.8238 3.7140 2.9917 1.8998 2.4123 1.7334 1.8500 1.9335 1.4058 1.9074 2.6140 2.7903 1.9542 1.3053 2.2177 1.5633 2.2470 1.4022 5.9596 4.7527 1.7444 1.4199 1.7197 1.5896 1.3967 3.0170 1.3439 1.2078 1.3611 1.4820 1.3256 1.1230 1.3111 1.1678 1.0811 2.1163 1.0522 1.0748 1.0858 3.0399 1.4133 8.6185 7.4072 3.9191 1.2986 10.2788 11.9136 1.0745 1.0715 1.0360 1.0367 1.0686 1.0804 1.0675 1.1028 1.1009 1.0962 1.0997 1.1012 1.0906 1.1013 1.1117 1.0901 1.0906 1.0578 1.0909 0.0011 0.0031 0.0106 0.0070 0.0110 0.0491 0.0201 0.0423 0.0375 0.0715 0.0779 0.1598 0.0801 0.0321 0.0349 0.0887 0.1410 0.1114 0.3591 0.4597 0.1455 0.2782 0.3193 0.3396 0.4931 0.4362 0.5649 0.6892 0.7972 0.3501 0.2956 0.6631 0.5316 0.8674 0.8446 0.8878 0.7652 2.2669 1.6292 2.2300 1.6057 1.5911 2.3699 1.8995 0.9495 2.3213 0.4989 1.6232 2.8886 1.1512 0.6828 0.6630 0.7729 1.3738 1.3223 0.7743 1.2663 1.6827 3.6872 0.9488 1.8556 2.4879 2.1287 1.3801 1.8280 1.3392 1.4356 1.5605 1.1749 1.6227 2.3009 2.5681 1.8653 1.2844 2.2416 1.6082 2.3140 1.4998 6.4651 5.2217 1.9373 1.6104 1.9521 1.8468 1.6266 3.5726 1.6033 1.4477 1.6482 1.8139 1.6407 1.4643 1.7229 1.5408 1.4288 2.8039 1.3989 1.4336 1.4575 4.1587 1.9382 12.6781 11.6307 6.3045 2.0927 17.0717 20.6036 5.6458 5.6977 5.7041 5.7228 6.0881 6.1714 6.1116 6.3548 6.3847 6.3724 6.4078 6.4311 6.3938 6.5556 6.6261 6.6724 6.7245 7.2910 7.8334 1.1535 1.1296 0.4837 3.1001 2.2150 0.6546 5.0727 3.2727 9.8246 6.1306 0.5883 1.4687 16.1949 2.7168 4.9228 6.3317 4.5642 5.3973 4.5701 3.0142 5.0482 1.2995 0.5130 15.4763 10.9453 6.4320 3.8078 6.3161 5.4956 5.2077 1.6403 12.2938 2.6559 5.9976 6.5081 8.6445 1.7896 0.9665 69.1735 12.1446 12.1806 31.1090 22.9520 40.5189 13.4380 41.0934 28.7518 26.4695 21.8812 6.1752 38.1645 19.4134 4.7693 69.0058 6.2623 8.7765 0.6091 87.1389 73.4946 23.4843 12.9067 65.7446 120.1819 19.0426 33.8184 78.0322 37.5954 25.7409 8.9075 28.2029 59.5941 64.1202 290.6734 10.5581 13.2009 151.4438 123.2457 32.4248 643.8192 206.2992 14.5165 18.0884 14.2999 68.9640 20.7260 175.5727 21.4146 24.6857 39.0196 35.5152 13.3296 62.7220 224.7058 57.1637 21.7306 331.1137 7.1078 19.1829 21.1409 19.8223 38.1601 188.0561 91.1793 218.1107 85.0645 8.4679 1225.5924 82.6856 91.6910 25.6867 14.5183 26.8684 2.1744 8.2900 34.2991 13.8562 12.8181 39.3377 14.2214 3.7473 19.0855 4.7270 6.7709 11.6797 62.1669 105.8846 -0.02 -0.01 -0.07 -0.00 -0.01 -0.04 0.01 0.01 -0.05 0.00 0.02 -0.05 -0.02 0.00 0.10 -0.00 -0.02 -0.05 0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.05 0.08 0.07 0.02 0.02 0.08 -0.03 -0.12 -0.12 -0.01 -0.07 -0.15 0.00 -0.01 -0.05 0.05 0.14 0.22 -0.01 -0.01 -0.05 -0.01 -0.01 -0.02 0.00 -0.01 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0.02 0.16 0.07 -0.07 0.10 0.09 -0.12 0.15 0.13 -0.10 0.07 -0.01 0.03 -0.09 0.03 0.08 -0.21 0.02 0.11 -0.16 0.01 -0.02 0.07 0.02 -0.04 -0.32 -0.00 -0.10 -0.19 0.00 -0.13 -0.24 -0.01 0.01 -0.07 0.00 0.06 -0.24 -0.01 -0.05 0.20 -0.03 -0.04 0.42 0.00 0.03 -0.34 -0.00 -0.00 -0.09 -0.00 -0.00 0.15 -0.01 -0.00 -0.01 0.08 -0.03 0.08 0.03 -0.02 -0.05 -0.07 0.03 -0.02 -0.04 0.01 0.10 -0.00 0.02 -0.12 0.12 -0.04 0.15 -0.01 0.01 -0.08 -0.01 0.00 -0.04 0.00 0.03 -0.16 -0.01 -0.00 -0.02 -0.00 0.01 -0.10 -0.01 -0.01 0.03 -0.01 -0.03 0.09 -0.01 -0.00 -0.01 -0.01 -0.01 0.04 0.02 0.03 0.05 -0.01 -0.01 0.04 0.03 -0.01 0.23 -0.07 0.02 0.16 0.15 -0.05 0.07 0.09 -0.05 -0.11 -0.04 0.02 -0.05 -0.14 0.07 -0.02 -0.09 0.04 -0.04 0.03 -0.01 0.10 -0.10 0.04 0.15 0.05 -0.02 0.16 0.15 -0.05 0.23 0.18 -0.06 0.10 -0.00 0.01 -0.09 -0.03 -0.03 0.07 -0.03 -0.03 0.01 -0.01 0.01 -0.05 0.02 0.03 0.09 0.03 0.06 0.02 0.04 0.06 0.07 -0.04 -0.09 0.01 0.03 -0.09 -0.00 0.06 0.01 -0.03 0.03 0.08 0.02 -0.04 0.08 0.04 0.01 -0.08 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