Gaussian 16 GINC-PERUTZ STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 53 53 (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 Geom=Checkpoint Guess=Read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2392063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;9;3;4;5;6;10;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0F0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2418,-2.9029,-.0374;6.2789,.8529,-1.3214;.3971,1.8023,.6835;-3.562,-2.4251,-1.1727;-6.0418,-1.0872,-1.9318;-6.2382,1.0237,-1.0807;-2.4337,1.3,.2672;2.2063,-.3152,.6774;5.9854,-1.2282,-3.2254;5.8526,-1.4459,-4.2185;-2.2056,2.5497,1.0017;-3.2822,3.0494,1.9474;-1.972,2.5082,2.492;-1.4541,.2979,.1334;-3.69,1.0704,-.231;-1.8745,-.9733,-.3406;-.076,.5134,.3994;.8595,-.546,.3623;2.575,.2474,1.9983;3.2847,-1.0796,.0179;-4.1478,-.1012,-.7836;3.8048,1.156,1.8769;-3.2602,-1.2475,-.8;4.9753,.434,1.1684;4.5034,-.187,-.1268;-.94,-2.0211,-.41;.36,-1.8091,-.0286;5.1109,.0405,-1.2943;-5.5835,-.0691,-1.3044;4.8092,-.4106,-2.6784;1.0276,2.4916,-.4648;-1.6599,3.2943,.4363;-3.4648,4.1182,1.9691;-4.171,2.4457,2.0927;-1.9993,1.5379,2.9769;-1.2364,3.1913,2.9004;-4.387,1.894,-.1634;2.7892,-.5798,2.6978;1.7258,.8103,2.3827;2.9217,-1.4467,-.9397;3.5699,-1.9595,.6175;4.1232,1.4736,2.8764;3.5344,2.0562,1.313;5.3434,-.3722,1.8215;5.807,1.1197,.9966;-1.2784,-2.9947,-.7396;4.6952,.4385,-3.3558;3.922,-1.0358,-2.7368;.2957,2.6336,-1.2657;1.8828,1.9173,-.8272;1.3539,3.4559,-.0768;6.0918,-2.1116,-2.715;6.8557,-.6934,-3.1264; g16 /usr/local/g16/l1.exe "/home/student/Silvia/avarofloxacin_0/geom/Gau-1205729.inp" -scrdir="/home/student/Silvia/avarofloxacin_0/geom/" NProcShared=48 Mem=54Gb OldChk=mol_1.chk 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=6,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,8=3,13=1,38=6,53=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=2,14=-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 NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "mol.chk" 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 26 26 28 30 30 31 31 31 27 28 17 31 23 29 29 11 14 15 18 19 20 10 30 52 53 12 13 32 13 33 34 35 36 16 17 21 37 23 26 18 27 22 38 39 25 40 41 23 29 24 42 43 25 44 45 28 27 46 30 47 48 49 50 51 1.405 1.423 1.402 1.4803 1.2715 1.2807 1.2934 1.4674 1.4077 1.3709 1.4023 1.4822 1.4772 1.0252 1.5333 1.0258 1.0263 1.5176 1.5091 1.0825 1.5187 1.0845 1.0842 1.085 1.0837 1.4203 1.42 1.3739 1.081 1.4854 1.4057 1.4138 1.4135 1.5338 1.1043 1.089 1.5175 1.088 1.1023 1.45 1.5276 1.547 1.0961 1.0961 1.5119 1.1009 1.0915 1.3356 1.3713 1.0821 1.4867 1.0921 1.087 1.0942 1.092 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 11 11 14 18 18 19 10 10 10 30 30 52 7 7 7 12 13 11 11 13 13 33 11 11 12 12 35 7 7 16 7 7 21 14 14 23 3 3 14 8 8 17 8 8 8 22 22 38 8 8 8 25 25 40 15 15 23 19 19 19 24 24 42 4 4 16 22 22 22 25 25 44 20 20 24 16 16 27 1 1 18 2 2 25 5 5 6 9 9 9 28 28 47 3 3 3 49 49 50 3 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 14 15 15 19 20 20 30 52 53 52 53 53 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 16 17 17 21 37 37 23 26 26 14 18 18 17 27 27 22 38 39 38 39 39 25 40 41 40 41 41 23 29 29 24 42 43 42 43 43 16 21 21 25 44 45 44 45 45 24 28 28 27 46 46 18 26 26 25 30 30 6 21 21 28 47 48 47 48 48 49 50 51 50 51 51 114.4971 123.0727 117.8383 118.9423 120.1086 121.0388 114.3695 111.0663 108.215 108.2934 111.178 109.7652 108.2273 118.8204 119.6625 113.7484 117.1698 117.172 117.1562 118.7986 119.295 117.4313 114.0841 117.5195 117.3805 117.2103 119.7405 114.3528 117.5744 123.3339 119.0483 126.4676 116.1367 117.3879 122.9959 119.1348 117.8553 120.3232 118.092 121.5739 120.4177 123.274 116.2974 110.7166 109.1785 108.4652 109.7758 110.3035 108.35 108.9335 108.9051 111.0473 112.4892 108.2782 107.1987 118.345 115.6197 126.0228 111.4958 109.4148 109.2369 109.4532 109.5313 107.6259 118.8892 126.1729 114.9359 110.356 108.8476 110.8226 108.1669 111.1624 107.3728 114.2375 123.2886 122.4735 120.0843 118.5395 121.35 118.4016 118.2234 123.3731 119.1601 108.7857 132.0538 125.1207 119.1203 115.7515 109.7719 105.867 107.4696 111.2701 112.967 109.1829 110.0745 110.2488 105.2719 110.4424 110.2548 110.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 31 31 17 17 17 14 14 14 15 15 15 11 11 15 15 11 11 14 14 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 10 10 10 52 52 52 53 53 53 7 7 32 32 7 7 32 32 33 33 34 34 7 7 17 17 7 7 16 16 7 7 37 37 14 14 26 26 14 14 23 23 3 3 14 14 8 8 17 17 8 8 8 38 38 38 39 39 39 8 8 40 40 41 41 15 15 29 29 15 15 23 23 19 19 19 42 42 42 43 43 43 22 22 44 44 45 45 20 20 24 24 16 16 46 46 2 2 2 25 25 25 3 3 3 3 3 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 17 17 31 31 31 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 26 26 26 26 18 18 18 18 27 27 27 27 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 23 23 23 23 29 29 29 29 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 27 27 27 27 30 30 30 30 30 30 14 18 49 50 51 12 13 32 12 13 32 16 17 16 17 21 37 21 37 17 27 17 27 22 38 39 22 38 39 25 40 41 25 40 41 28 47 48 28 47 48 28 47 48 33 34 33 34 35 36 35 36 35 36 35 36 23 26 23 26 3 18 3 18 23 29 23 29 4 21 4 21 27 46 27 46 8 27 8 27 1 26 1 26 24 42 43 24 42 43 24 42 43 24 28 24 28 24 28 4 16 4 16 5 6 5 6 25 44 45 25 44 45 25 44 45 20 28 20 28 20 28 2 30 2 30 1 18 1 18 9 47 48 9 47 48 -99.4798 79.334 62.3224 -59.7617 -178.8704 -135.5613 -65.3631 80.1976 39.9836 110.1818 -104.2576 166.6302 -15.7932 -8.8679 168.7087 -170.7141 8.2411 5.0201 -176.0247 57.8353 -123.4149 -147.2547 31.4952 -146.1881 92.846 -25.0298 57.319 -63.6469 178.4773 146.9554 23.9359 -93.8829 -56.792 -179.8116 62.3696 -172.6097 -52.4154 64.1725 66.8285 -172.9773 -56.3894 -52.8849 67.3093 -176.1028 -140.6906 2.9538 2.3511 145.9955 -1.0721 141.4379 -145.4906 -2.9806 146.1807 0.3117 1.2548 -144.6142 5.2086 -176.1842 -172.4754 6.1319 -6.6446 174.5837 170.8981 -7.8736 3.1568 -178.0494 -175.7868 3.0069 -177.9823 2.4994 3.3937 -176.1246 -0.2727 177.8886 178.4061 -3.4326 3.572 -175.2622 -177.6298 3.536 3.3118 -176.1792 -177.8907 2.6182 -52.7643 -173.9837 68.4333 67.8471 -53.3723 -170.9553 -172.8294 65.9512 -51.6318 54.5412 -125.2286 175.3877 -4.3821 -66.3332 113.8971 173.9858 -6.5367 -4.6693 174.8082 174.2605 -4.7956 -7.0522 173.8917 50.6417 -67.9162 174.2198 171.8387 53.2808 -64.5832 -70.3843 171.0578 53.1938 -52.5683 127.2036 66.4046 -113.8235 -175.9493 3.8226 -177.6321 2.1233 2.6168 -177.6279 176.2377 -4.2704 -1.8709 177.621 60.3406 -56.5126 -179.7381 -119.4338 123.7131 0.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 53 1.00e+00 60 F Berny optimization. local minimum Step number 39 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00277 0.00310 0.00498 0.00545 0.00617 0.00631 0.00823 0.00892 0.01041 0.01149 0.01469 0.01481 0.01535 0.01684 0.01739 0.01821 0.01827 0.01853 0.01905 0.01957 0.02130 0.02138 0.02290 0.02338 0.02485 0.02617 0.02858 0.02928 0.02982 0.03046 0.03165 0.03365 0.03470 0.03526 0.04035 0.04404 0.04507 0.04617 0.04907 0.05120 0.05325 0.05506 0.05745 0.05760 0.06064 0.06980 0.07595 0.08061 0.08647 0.08991 0.09031 0.09285 0.09441 0.09874 0.09937 0.10241 0.10430 0.10468 0.10984 0.11980 0.12317 0.12403 0.14253 0.14553 0.15575 0.15735 0.15951 0.15995 0.16005 0.16087 0.16161 0.16214 0.16465 0.16567 0.17449 0.19783 0.20306 0.21224 0.22007 0.22324 0.23265 0.23487 0.24092 0.24583 0.24716 0.24896 0.24992 0.25006 0.25136 0.25552 0.25707 0.26297 0.27184 0.27328 0.27763 0.27845 0.28213 0.28901 0.29628 0.30102 0.30300 0.30655 0.31984 0.32510 0.33181 0.33396 0.33484 0.33578 0.33709 0.33954 0.34114 0.34146 0.34259 0.34530 0.34611 0.34644 0.34720 0.34851 0.34994 0.35108 0.35241 0.35402 0.35460 0.35462 0.35551 0.35565 0.35736 0.35874 0.36052 0.37740 0.39215 0.39631 0.39886 0.41700 0.41827 0.43337 0.43428 0.43483 0.43647 0.43870 0.44587 0.46273 0.47509 0.48756 0.49877 0.51240 0.54156 0.58164 0.58868 0.68527 0.73525 0.76673 -1.62220365e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 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1.88545 1.87035 2.06259 2.02980 2.19052 1.94499 1.91071 1.90211 1.91457 1.91174 1.87846 2.08409 2.20178 1.99732 1.92612 1.89985 1.94034 1.88223 1.94029 1.87286 1.99365 2.15767 2.13186 2.10124 2.06951 2.11199 2.07472 2.06749 2.14092 2.09376 1.90428 2.28510 2.21678 2.05040 2.01563 1.91084 1.84597 1.87508 1.93920 1.97769 1.90933 1.93239 1.93361 1.85248 1.91875 1.91051 1.91497 -1.74196 1.39944 1.07125 -1.06230 -3.14012 -2.33747 -1.11455 1.42864 0.71313 1.93606 -1.80394 2.88343 -0.30329 -0.16651 2.92994 -2.96666 0.15257 0.08813 -3.07583 1.16058 -2.01715 -2.61296 0.49250 -2.69180 1.47248 -0.58520 1.04335 -1.07556 -3.13324 2.72035 0.57789 -1.48296 -1.02780 3.11293 1.05208 -3.01811 -0.92738 1.11060 1.15775 -3.03471 -0.99673 -0.92817 1.16256 -3.08265 -2.46068 0.04745 0.03967 2.54780 -0.02050 2.47109 -2.54673 -0.05515 2.55954 0.00865 0.02404 -2.52685 0.08864 -3.07824 -3.00982 0.10650 -0.09023 3.05155 3.00579 -0.13562 0.07953 -3.08614 -3.03930 0.07822 -3.07092 0.06905 0.09560 -3.04762 -0.00527 3.10445 3.11234 -0.06113 0.02693 -3.08115 -3.11485 0.06026 0.06914 -3.06067 -3.10786 0.04551 -0.94208 -3.06318 1.16971 1.17826 -0.94285 -2.99315 -3.03115 1.13094 -0.91936 0.95874 -2.18011 3.06214 -0.07671 -1.16093 1.98340 2.99140 -0.14844 -0.12368 3.01966 2.87818 -0.23610 -0.28948 2.87943 0.87051 -1.19194 3.03186 2.98937 0.92692 -1.13247 -1.23564 2.98510 0.92572 -0.89637 2.24253 1.17685 -1.96743 -3.05775 0.08115 -3.10505 0.02491 0.03949 -3.11373 3.07986 -0.07347 -0.02907 3.10079 1.02339 -1.00916 3.11607 -2.10755 2.14309 -0.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.837693e-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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 26 26 28 30 30 31 31 31 27 28 17 31 23 29 29 11 14 15 18 19 20 10 30 52 53 12 13 32 13 33 34 35 36 16 17 21 37 23 26 18 27 22 38 39 25 40 41 23 29 24 42 43 25 44 45 28 27 46 30 47 48 49 50 51 1.3608 1.3733 1.3769 1.4392 1.2437 1.256 1.2652 1.4591 1.4017 1.3665 1.407 1.4728 1.4685 1.024 1.5178 1.0246 1.0248 1.5084 1.5013 1.0845 1.5084 1.0852 1.0848 1.0854 1.0847 1.4162 1.4192 1.3688 1.0823 1.4913 1.402 1.4109 1.4111 1.5294 1.1044 1.0895 1.5138 1.0887 1.1023 1.4537 1.5422 1.5402 1.0951 1.0955 1.5088 1.0997 1.0911 1.3336 1.3724 1.0834 1.4896 1.092 1.0865 1.0959 1.0932 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 11 11 14 18 18 19 10 10 10 30 30 52 7 7 7 12 13 11 11 13 13 33 11 11 12 12 35 7 7 16 7 7 21 14 14 23 3 3 14 8 8 17 8 8 8 22 22 38 8 8 8 25 25 40 15 15 23 19 19 19 24 24 42 4 4 16 22 22 22 25 25 44 20 20 24 16 16 27 1 1 18 2 2 25 5 5 6 9 9 9 28 28 47 3 3 3 49 49 50 3 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 14 15 15 19 20 20 30 52 53 52 53 53 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 16 17 17 21 37 37 23 26 26 14 18 18 17 27 27 22 38 39 38 39 39 25 40 41 40 41 41 23 29 29 24 42 43 42 43 43 16 21 21 25 44 45 44 45 45 24 28 28 27 46 46 18 26 26 25 30 30 6 21 21 28 47 48 47 48 48 49 50 51 50 51 51 113.8504 123.1752 117.9307 118.6941 117.5368 119.539 113.2375 111.6035 107.8699 107.8778 111.543 110.0625 107.7254 118.8287 119.5509 114.113 116.8525 117.036 116.921 118.6078 119.0809 117.392 114.4638 117.199 117.3463 117.0311 119.5874 114.7686 117.8648 123.1942 118.8917 126.9181 115.5199 117.5503 122.9121 119.2912 117.7816 120.3265 118.2179 121.4556 119.0004 124.145 116.8243 110.3624 110.0114 108.4466 109.8735 110.1166 107.9846 108.7898 108.7542 111.7149 112.4234 108.0284 107.1633 118.1776 116.2989 125.5074 111.4396 109.4758 108.9828 109.6969 109.5348 107.628 119.4093 126.1527 114.4378 110.3583 108.8535 111.1733 107.844 111.1707 107.307 114.2276 123.6255 122.1467 120.3923 118.5741 121.0079 118.8725 118.4582 122.666 119.9633 109.1072 130.9268 127.0121 117.4791 115.4873 109.483 105.7662 107.4341 111.108 113.3131 109.3967 110.7175 110.7879 106.1393 109.9363 109.4643 109.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 31 31 17 17 17 14 14 14 15 15 15 11 11 15 15 11 11 14 14 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 10 10 10 52 52 52 53 53 53 7 7 32 32 7 7 32 32 33 33 34 34 7 7 17 17 7 7 16 16 7 7 37 37 14 14 26 26 14 14 23 23 3 3 14 14 8 8 17 17 8 8 8 38 38 38 39 39 39 8 8 40 40 41 41 15 15 29 29 15 15 23 23 19 19 19 42 42 42 43 43 43 22 22 44 44 45 45 20 20 24 24 16 16 46 46 2 2 2 25 25 3 3 3 3 3 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 17 17 31 31 31 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 26 26 26 26 18 18 18 18 27 27 27 27 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 23 23 23 23 29 29 29 29 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 27 27 27 27 30 30 30 30 30 14 18 49 50 51 12 13 32 12 13 32 16 17 16 17 21 37 21 37 17 27 17 27 22 38 39 22 38 39 25 40 41 25 40 41 28 47 48 28 47 48 28 47 48 33 34 33 34 35 36 35 36 35 36 35 36 23 26 23 26 3 18 3 18 23 29 23 29 4 21 4 21 27 46 27 46 8 27 8 27 1 26 1 26 24 42 43 24 42 43 24 42 43 24 28 24 28 24 28 4 16 4 16 5 6 5 6 25 44 45 25 44 45 25 44 45 20 28 20 28 20 28 2 30 2 30 1 18 1 18 9 47 48 9 47 -99.8072 80.1823 61.378 -60.8652 -179.9156 -133.9271 -63.8587 81.8551 40.8596 110.928 -103.3582 165.2086 -17.3774 -9.5404 167.8735 -169.9769 8.7415 5.0493 -176.2323 66.4962 -115.5742 -149.7118 28.2178 -154.2288 84.367 -33.5298 59.7794 -61.6249 -179.5217 155.8648 33.1108 -84.9669 -58.8884 178.3576 60.2799 -172.925 -53.1352 63.6321 66.3339 -173.8763 -57.109 -53.1805 66.6093 -176.6233 -140.9867 2.7185 2.2731 145.9783 -1.1745 141.5828 -145.9169 -3.1597 146.6507 0.4954 1.3775 -144.7779 5.0786 -176.3699 -172.4497 6.1018 -5.17 174.8409 172.2188 -7.7703 4.5566 -176.8227 -174.1389 4.4818 -175.9508 3.9561 5.477 -174.616 -0.3017 177.8718 178.3239 -3.5026 1.5433 -176.5367 -178.4674 3.4526 3.9616 -175.3633 -178.0676 2.6076 -53.9769 -175.5072 67.0193 67.5092 -54.0211 -171.4946 -173.6719 64.7978 -52.6757 54.9317 -124.9112 175.4478 -4.3951 -66.5165 113.6405 171.3947 -8.5049 -7.0863 173.0141 164.9064 -13.5286 -16.5872 164.9778 49.8763 -68.2932 173.7128 171.2781 53.1086 -64.8854 -70.7968 171.0337 53.0397 -51.358 128.4875 67.4286 -112.7259 -175.1961 4.6494 -177.9066 1.4273 2.2625 -178.4035 176.4629 -4.2096 -1.6656 177.662 58.6358 -57.8206 178.5378 -120.7535 122.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2822727 0.0791404 0.0698468 -19.04839 -14.48241 -14.40022 -14.35644 -10.29013 -10.28398 -10.27398 -10.25634 -10.25073 -10.24907 -10.24668 -10.24462 -10.23674 -10.23555 -10.23549 -10.22908 -10.22592 -10.21891 -10.20086 -10.20001 -10.19696 -10.19632 -10.19350 -10.19132 -10.17254 -1.20495 -1.20009 -1.04160 -1.02176 -0.98829 -0.97574 -0.96605 -0.94744 -0.88059 -0.86685 -0.84990 -0.83442 -0.79547 -0.77889 -0.76263 -0.75623 -0.74823 -0.69729 -0.68688 -0.66875 -0.64533 -0.63424 -0.62945 -0.61564 -0.60552 -0.60406 -0.59475 -0.57898 -0.55671 -0.54833 -0.53533 -0.53328 -0.52838 -0.51152 -0.51057 -0.49510 -0.49149 -0.48702 -0.47434 -0.47132 -0.46941 -0.46313 -0.45569 -0.45102 -0.44776 -0.44228 -0.43899 -0.43406 -0.42536 -0.42168 -0.41578 -0.41290 -0.41038 -0.40394 -0.40033 -0.39390 -0.38445 -0.37511 -0.37119 -0.36863 -0.36419 -0.35892 -0.35195 -0.34931 -0.34800 -0.34552 -0.34090 -0.32751 -0.30897 -0.30121 -0.27912 -0.27460 -0.26495 -0.25124 -0.23359 -0.20793 -0.20744 -0.20306 -0.20287 -0.18603 -0.04465 -0.02340 -0.01370 0.01074 0.03462 0.06108 0.06261 0.07496 0.08289 0.09003 0.09232 0.10088 0.10744 0.11080 0.11631 0.11758 0.12150 0.12934 0.13253 0.14054 0.14477 0.14582 0.15122 0.15515 0.15827 0.16407 0.16962 0.17355 0.17428 0.17561 0.18144 0.18395 0.19000 0.19923 0.20601 0.21297 0.21525 0.22658 0.22804 0.23701 0.24313 0.24780 0.25487 0.25984 0.26370 0.26658 0.28100 0.29147 0.29742 0.31419 0.32582 0.32770 0.35551 0.36809 0.38290 0.40390 0.41133 0.43789 0.44664 0.45640 0.45999 0.46986 0.48015 0.48051 0.48394 0.49218 0.49880 0.50543 0.51010 0.51723 0.52193 0.52887 0.53081 0.53770 0.54004 0.54372 0.54742 0.55043 0.55562 0.56177 0.57243 0.57543 0.58057 0.58188 0.58954 0.60175 0.60413 0.60919 0.61280 0.61538 0.62259 0.62691 0.63279 0.63673 0.64403 0.64846 0.65725 0.66038 0.67322 0.68096 0.68787 0.69086 0.69935 0.70364 0.71335 0.71694 0.72145 0.73391 0.74918 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2.72404 2.74580 2.76025 2.76950 2.77201 2.77654 2.77936 2.78694 2.80034 2.80938 2.82348 2.82948 2.83186 2.84636 2.85367 2.85768 2.86328 2.88990 2.89563 2.90658 2.91023 2.91998 2.93064 2.93177 2.94407 2.94901 2.96410 2.96919 2.98944 3.00681 3.02795 3.04125 3.05320 3.05695 3.09496 3.10821 3.12467 3.13258 3.15836 3.18340 3.21216 3.21954 3.23776 3.25132 3.25897 3.26731 3.29512 3.30702 3.31659 3.32583 3.34386 3.34974 3.37260 3.38661 3.38710 3.42464 3.44654 3.46898 3.48293 3.48812 3.49689 3.50092 3.55371 3.58319 3.60420 3.66003 3.90840 4.00089 4.00679 4.05916 4.12027 4.13809 4.16416 4.17737 4.22805 4.25202 4.32033 4.35760 4.39041 4.39559 4.41339 4.43954 4.44173 4.45918 4.49517 4.57355 4.59627 4.62512 4.62952 4.67468 4.69342 4.75016 4.84717 4.96999 5.11029 5.78046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F F O O O O N N N H C C C C 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 H H H -0.308399 -0.307632 -0.555667 -0.594644 -0.651450 -0.669567 -0.573818 -0.519212 -0.515924 0.388241 0.061443 -0.251671 -0.213860 0.303520 0.098493 -0.006429 0.285185 0.211493 -0.043428 -0.073552 -0.091218 -0.185712 0.346764 -0.238804 0.065480 -0.206302 0.320421 0.299105 0.471153 -0.175609 -0.086028 0.136552 0.132396 0.135580 0.130990 0.126786 0.133883 0.099781 0.130565 0.124330 0.124440 0.112371 0.117738 0.130781 0.123953 0.111290 0.211087 0.201547 0.115790 0.125134 0.129671 0.384291 0.378671 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 58.6055 2.8556 -4.8188 58.8725 -200.6487 -169.3744 -128.0284 -57.5654 -132.3097 10.6501 -34.6316 -3.3572 37.9888 -57.5654 -132.3097 10.6501 2092.9217 -15.4234 -101.2468 108.8934 -156.5185 -180.5378 387.7094 -66.5399 13.7216 143.8468 -15709.8344 -2500.0090 -1445.0015 -1318.8360 -4725.1590 20.7500 -463.3125 -1077.1187 -327.8181 -2789.3638 -1305.2187 -703.4971 320.5814 -252.9126 -343.9727 0 -1478.8684198 1.715E-9 3.361E-6 -25.7477197,-2.4960065,28.2437262,-42.7984443,-98.3689911,7.9180791 C01 [X(C21H23F2N3O4)] 23.0571622 1.123496 -1.8958428 0.000000366 -0.000000039 0.000007692 -0.000000143 -0.000002383 -0.000001648 -0.000000099 0.000001422 -0.000003494 0.000000009 -0.000002911 0.000007383 -0.000000087 -0.000005315 0.000004535 -0.000000173 -0.000002707 -0.000000228 -0.000000038 0.000000374 -0.000001643 0.000000463 0.000001585 0.000001436 -0.000000287 -0.000007157 0.000003126 -0.000000427 -0.000009568 0.000003586 -0.000000045 0.000001996 -0.000005006 0.000000007 0.000004399 -0.000005862 0.000000198 0.000005789 -0.000004769 -0.000000026 0.000000220 0.000000414 -0.000000075 -0.000000990 -0.000001009 0.000000196 -0.000000723 0.000003698 0.000000008 0.000000910 -0.000000212 -0.000000153 0.000000935 0.000002029 0.000000233 0.000004874 0.000000028 0.000000074 0.000000089 0.000003051 -0.000000081 -0.000002150 0.000001992 0.000000284 0.000004934 -0.000002073 0.000000157 -0.000001835 0.000004625 0.000000045 0.000003385 -0.000000457 -0.000000015 0.000000134 0.000000946 0.000000077 -0.000001008 0.000005940 0.000000283 -0.000000086 0.000005294 -0.000000138 -0.000002555 0.000000202 -0.000000073 -0.000003684 0.000001954 -0.000000281 -0.000005986 0.000001272 -0.000000267 -0.000001278 -0.000004968 -0.000000216 0.000000783 -0.000006685 -0.000000094 0.000004417 -0.000008382 0.000000118 0.000004711 -0.000004226 0.000000268 0.000006895 -0.000002498 0.000000128 0.000006676 -0.000006581 -0.000000139 -0.000000727 -0.000002909 0.000000457 0.000006462 0.000002257 0.000000275 0.000005764 -0.000001149 0.000000002 -0.000002237 0.000003827 0.000000279 0.000001522 0.000005251 0.000000322 0.000007428 -0.000002744 0.000000046 0.000003659 -0.000004315 0.000000378 0.000004851 0.000001555 0.000000113 0.000003137 -0.000002144 0.000000193 -0.000001708 0.000008461 -0.000000460 -0.000007574 -0.000000824 -0.000000251 -0.000006344 0.000002830 -0.000000378 -0.000003191 -0.000005253 -0.000000269 -0.000002023 -0.000003869 -0.000000302 -0.000000373 -0.000007493 -0.000000141 -0.000005992 0.000005258 -0.000000322 -0.000006808 0.000001798 396.2392063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;9;3;4;5;6;10;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0F0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2272,-2.8259,-.028;6.3625,.7493,-1.229;.365,1.8296,.6115;-3.6002,-2.4376,-.993;-5.9751,-1.062,-1.9891;-6.3165,.8965,-.9216;-2.4513,1.3151,.2645;2.2033,-.2077,.5776;6.055,-1.2008,-3.199;5.9462,-1.3982,-4.1979;-2.2262,2.568,.9776;-3.2751,3.0513,1.9479;-1.9485,2.5408,2.4528;-1.4727,.32,.1345;-3.7092,1.0638,-.2064;-1.8883,-.9656,-.2896;-.0907,.5558,.3552;.8503,-.4947,.3193;2.5584,.2324,1.9375;3.2496,-1.0158,-.0616;-4.1727,-.1153,-.7247;3.8308,1.0805,1.9071;-3.2883,-1.2688,-.7045;4.9832,.3414,1.2014;4.5227,-.1997,-.1297;-.9478,-2.0033,-.356;.363,-1.7748,-.0198;5.1907,.0338,-1.26;-5.6205,-.1059,-1.2558;4.9028,-.3696,-2.6647;.9368,2.4848,-.5353;-1.7137,3.3245,.3934;-3.4718,4.1183,1.9677;-4.1476,2.4303,2.1215;-1.9461,1.5705,2.9393;-1.2149,3.2426,2.8347;-4.4063,1.8887,-.1375;2.7074,-.6448,2.5918;1.7296,.8146,2.3388;2.9012,-1.3246,-1.0457;3.4629,-1.9335,.5107;4.1262,1.3325,2.931;3.6213,2.0187,1.3818;5.292,-.5115,1.8232;5.8533,.9891,1.0837;-1.2852,-2.9904,-.6483;4.8377,.5023,-3.3189;3.9989,-.964,-2.7647;.1909,2.5957,-1.3304;1.8005,1.9287,-.9093;1.2539,3.4716,-.194;6.1319,-2.0968,-2.708;6.9393,-.6986,-3.0721; Gaussian 16 GINC-PERUTZ STUDENT NEW-compound 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 0 0 0 0 0 0 0 0 0 396.2392063999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;9;3;4;5;6;10;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0F0O0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2272,-2.8259,-.028;6.3625,.7493,-1.229;.365,1.8296,.6115;-3.6002,-2.4376,-.993;-5.9751,-1.062,-1.9891;-6.3165,.8965,-.9216;-2.4513,1.3151,.2645;2.2033,-.2077,.5776;6.055,-1.2008,-3.199;5.9462,-1.3982,-4.1979;-2.2262,2.568,.9776;-3.2751,3.0513,1.948;-1.9485,2.5408,2.4528;-1.4727,.32,.1345;-3.7092,1.0638,-.2064;-1.8883,-.9656,-.2896;-.0907,.5558,.3552;.8503,-.4947,.3193;2.5584,.2324,1.9375;3.2496,-1.0158,-.0616;-4.1727,-.1153,-.7247;3.8308,1.0805,1.9071;-3.2883,-1.2688,-.7045;4.9832,.3414,1.2014;4.5227,-.1997,-.1297;-.9478,-2.0033,-.356;.363,-1.7748,-.0198;5.1907,.0338,-1.26;-5.6205,-.1059,-1.2558;4.9028,-.3696,-2.6647;.9368,2.4848,-.5353;-1.7137,3.3245,.3934;-3.4718,4.1183,1.9677;-4.1476,2.4303,2.1215;-1.9461,1.5705,2.9393;-1.2149,3.2426,2.8347;-4.4063,1.8887,-.1375;2.7074,-.6448,2.5918;1.7296,.8146,2.3388;2.9012,-1.3246,-1.0457;3.4629,-1.9335,.5107;4.1262,1.3325,2.931;3.6213,2.0187,1.3818;5.292,-.5115,1.8232;5.8533,.9891,1.0837;-1.2852,-2.9904,-.6483;4.8377,.5023,-3.3189;3.9989,-.964,-2.7647;.1909,2.5957,-1.3304;1.8005,1.9287,-.9093;1.2539,3.4716,-.194;6.1319,-2.0968,-2.708;6.9393,-.6986,-3.0721; NEW-compound 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 26 26 28 30 30 31 31 31 27 28 17 31 23 29 29 11 14 15 18 19 20 10 30 52 53 12 13 32 13 33 34 35 36 16 17 21 37 23 26 18 27 22 38 39 25 40 41 23 29 24 42 43 25 44 45 28 27 46 30 47 48 49 50 51 1.3608 1.3733 1.3769 1.4392 1.2437 1.256 1.2652 1.4591 1.4017 1.3665 1.407 1.4728 1.4685 1.024 1.5178 1.0246 1.0248 1.5084 1.5013 1.0845 1.5084 1.0852 1.0848 1.0854 1.0847 1.4162 1.4192 1.3688 1.0823 1.4913 1.402 1.4109 1.4111 1.5294 1.1044 1.0895 1.5138 1.0887 1.1023 1.4537 1.5422 1.5402 1.0951 1.0955 1.5088 1.0997 1.0911 1.3336 1.3724 1.0834 1.4896 1.092 1.0865 1.0959 1.0932 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 11 11 14 18 18 19 10 10 10 30 30 52 7 7 7 12 13 11 11 13 13 33 11 11 12 12 35 7 7 16 7 7 21 14 14 23 3 3 14 8 8 17 8 8 8 22 22 38 8 8 8 25 25 40 15 15 23 19 19 19 24 24 42 4 4 16 22 22 22 25 25 44 20 20 24 16 16 27 1 1 18 2 2 25 5 5 6 9 9 9 28 28 47 3 3 3 49 49 50 3 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 14 15 15 19 20 20 30 52 53 52 53 53 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 16 17 17 21 37 37 23 26 26 14 18 18 17 27 27 22 38 39 38 39 39 25 40 41 40 41 41 23 29 29 24 42 43 42 43 43 16 21 21 25 44 45 44 45 45 24 28 28 27 46 46 18 26 26 25 30 30 6 21 21 28 47 48 47 48 48 49 50 51 50 51 51 113.8504 123.1752 117.9307 118.6941 117.5368 119.539 113.2375 111.6035 107.8699 107.8778 111.543 110.0625 107.7254 118.8287 119.5509 114.113 116.8525 117.036 116.921 118.6078 119.0809 117.392 114.4638 117.199 117.3463 117.0311 119.5874 114.7686 117.8648 123.1942 118.8917 126.9181 115.5199 117.5503 122.9121 119.2912 117.7816 120.3265 118.2179 121.4556 119.0004 124.145 116.8243 110.3624 110.0114 108.4466 109.8735 110.1166 107.9846 108.7898 108.7542 111.7149 112.4234 108.0284 107.1633 118.1776 116.2989 125.5074 111.4396 109.4758 108.9828 109.6969 109.5348 107.628 119.4093 126.1527 114.4378 110.3583 108.8535 111.1733 107.844 111.1707 107.307 114.2276 123.6255 122.1467 120.3923 118.5741 121.0079 118.8725 118.4582 122.666 119.9633 109.1072 130.9268 127.0121 117.4791 115.4873 109.483 105.7662 107.4341 111.108 113.3131 109.3967 110.7175 110.7879 106.1393 109.9363 109.4643 109.7198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 31 31 17 17 17 14 14 14 15 15 15 11 11 15 15 11 11 14 14 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 10 10 10 52 52 52 53 53 53 7 7 32 32 7 7 32 32 33 33 34 34 7 7 17 17 7 7 16 16 7 7 37 37 14 14 26 26 14 14 23 23 3 3 14 14 8 8 17 17 8 8 8 38 38 38 39 39 39 8 8 40 40 41 41 15 15 29 29 15 15 23 23 19 19 19 42 42 42 43 43 43 22 22 44 44 45 45 20 20 24 24 16 16 46 46 2 2 2 25 25 25 3 3 3 3 3 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 17 17 31 31 31 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 26 26 26 26 18 18 18 18 27 27 27 27 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 23 23 23 23 29 29 29 29 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 27 27 27 27 30 30 30 30 30 30 14 18 49 50 51 12 13 32 12 13 32 16 17 16 17 21 37 21 37 17 27 17 27 22 38 39 22 38 39 25 40 41 25 40 41 28 47 48 28 47 48 28 47 48 33 34 33 34 35 36 35 36 35 36 35 36 23 26 23 26 3 18 3 18 23 29 23 29 4 21 4 21 27 46 27 46 8 27 8 27 1 26 1 26 24 42 43 24 42 43 24 42 43 24 28 24 28 24 28 4 16 4 16 5 6 5 6 25 44 45 25 44 45 25 44 45 20 28 20 28 20 28 2 30 2 30 1 18 1 18 9 47 48 9 47 48 -99.8072 80.1823 61.378 -60.8652 -179.9156 -133.9271 -63.8587 81.8551 40.8596 110.928 -103.3582 165.2086 -17.3774 -9.5404 167.8735 -169.9769 8.7415 5.0493 -176.2323 66.4962 -115.5742 -149.7118 28.2178 -154.2288 84.367 -33.5298 59.7794 -61.6249 -179.5217 155.8648 33.1108 -84.9669 -58.8884 178.3576 60.2799 -172.925 -53.1352 63.6321 66.3339 -173.8763 -57.109 -53.1805 66.6093 -176.6233 -140.9867 2.7185 2.2731 145.9783 -1.1745 141.5828 -145.9169 -3.1597 146.6507 0.4954 1.3775 -144.7779 5.0786 -176.3699 -172.4497 6.1018 -5.17 174.8409 172.2188 -7.7703 4.5566 -176.8227 -174.1389 4.4818 -175.9508 3.9561 5.477 -174.616 -0.3017 177.8718 178.3239 -3.5026 1.5433 -176.5367 -178.4674 3.4526 3.9616 -175.3633 -178.0676 2.6076 -53.9769 -175.5072 67.0193 67.5092 -54.0211 -171.4946 -173.6719 64.7978 -52.6757 54.9317 -124.9112 175.4478 -4.3951 -66.5165 113.6405 171.3947 -8.5049 -7.0863 173.0141 164.9064 -13.5286 -16.5872 164.9778 49.8763 -68.2932 173.7128 171.2781 53.1086 -64.8854 -70.7968 171.0337 53.0397 -51.358 128.4875 67.4286 -112.7259 -175.1961 4.6494 -177.9066 1.4273 2.2625 -178.4035 176.4629 -4.2096 -1.6656 177.662 58.6358 -57.8206 178.5378 -120.7535 122.7901 -0.8515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00233 0.00282 0.00355 0.00391 0.00416 0.00477 0.00546 0.00571 0.00703 0.00804 0.00841 0.01108 0.01200 0.01335 0.01387 0.01578 0.01595 0.01720 0.01804 0.01889 0.01947 0.01989 0.02032 0.02228 0.02311 0.02389 0.02542 0.02696 0.02813 0.03072 0.03180 0.03238 0.03399 0.03439 0.03574 0.03760 0.04014 0.04328 0.04388 0.04587 0.04619 0.04790 0.04895 0.04916 0.05146 0.05780 0.05918 0.06112 0.06159 0.06464 0.07475 0.07582 0.07774 0.07866 0.08476 0.08584 0.08699 0.08770 0.08966 0.09022 0.09445 0.10037 0.11006 0.11511 0.11631 0.12001 0.12619 0.12656 0.13841 0.14885 0.15665 0.16022 0.16618 0.17187 0.17367 0.17772 0.17837 0.17971 0.18281 0.18429 0.18651 0.18755 0.19419 0.19827 0.20068 0.20614 0.21034 0.21270 0.21502 0.22521 0.22679 0.22969 0.23773 0.23911 0.25071 0.25307 0.26026 0.26271 0.26473 0.27041 0.27321 0.27393 0.28046 0.29481 0.29666 0.30262 0.30818 0.31755 0.32506 0.33004 0.33214 0.33401 0.33613 0.33686 0.34030 0.34110 0.34202 0.34466 0.34794 0.34906 0.35070 0.35287 0.35645 0.35841 0.35949 0.36019 0.36125 0.36258 0.36283 0.36682 0.36797 0.37270 0.37394 0.38519 0.40072 0.40644 0.40847 0.42963 0.43300 0.43421 0.43631 0.43825 0.44223 0.44617 0.49664 0.51610 0.51798 0.53804 0.57129 0.60546 0.64285 0.73292 0.75148 Angle between quadratic step and forces= 72.86 degrees. 1 2 0.00000749 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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.57147 2.59514 2.60188 2.71973 2.35024 2.37358 2.39084 2.75734 2.64880 2.58222 2.65875 2.78318 2.77504 1.93509 2.86830 1.93624 1.93662 2.85048 2.83699 2.04947 2.85053 2.05076 2.04996 2.05116 2.04977 2.67621 2.68195 2.58671 2.04516 2.81822 2.64934 2.66615 2.66656 2.89020 2.08707 2.05882 2.86063 2.05736 2.08311 2.74702 2.91431 2.91054 2.06938 2.07014 2.85125 2.07819 2.06183 2.52008 2.59350 2.04733 2.81493 2.06358 2.05314 2.07094 2.06590 2.06219 1.98706 2.14981 2.05828 2.07160 2.05140 2.08635 1.97637 1.94785 1.88269 1.88282 1.94679 1.92095 1.88016 2.07395 2.08656 1.99165 2.03946 2.04266 2.04066 2.07010 2.07835 2.04888 1.99777 2.04551 2.04808 2.04258 2.08719 2.00309 2.05713 2.15014 2.07505 2.21514 2.01620 2.05164 2.14522 2.08202 2.05568 2.10009 2.06329 2.11980 2.07695 2.16674 2.03897 1.92619 1.92006 1.89275 1.91765 1.92190 1.88469 1.89874 1.89812 1.94979 1.96216 1.88545 1.87035 2.06259 2.02980 2.19052 1.94499 1.91071 1.90211 1.91457 1.91174 1.87846 2.08409 2.20178 1.99732 1.92612 1.89985 1.94034 1.88223 1.94029 1.87286 1.99365 2.15767 2.13186 2.10124 2.06951 2.11199 2.07472 2.06749 2.14092 2.09376 1.90428 2.28510 2.21678 2.05040 2.01563 1.91084 1.84597 1.87508 1.93920 1.97769 1.90933 1.93239 1.93361 1.85248 1.91875 1.91051 1.91497 -1.74196 1.39944 1.07125 -1.06230 -3.14012 -2.33747 -1.11454 1.42864 0.71313 1.93606 -1.80394 2.88343 -0.30329 -0.16651 2.92995 -2.96666 0.15257 0.08813 -3.07583 1.16058 -2.01715 -2.61296 0.49249 -2.69180 1.47248 -0.58521 1.04335 -1.07556 -3.13324 2.72035 0.57789 -1.48295 -1.02780 3.11293 1.05208 -3.01811 -0.92738 1.11059 1.15774 -3.03471 -0.99674 -0.92817 1.16255 -3.08266 -2.46068 0.04745 0.03967 2.54780 -0.02050 2.47109 -2.54673 -0.05515 2.55954 0.00865 0.02404 -2.52685 0.08864 -3.07823 -3.00982 0.10650 -0.09023 3.05155 3.00578 -0.13562 0.07953 -3.08614 -3.03930 0.07822 -3.07092 0.06905 0.09559 -3.04762 -0.00527 3.10445 3.11234 -0.06113 0.02694 -3.08115 -3.11484 0.06026 0.06914 -3.06067 -3.10787 0.04551 -0.94208 -3.06318 1.16971 1.17826 -0.94285 -2.99315 -3.03115 1.13093 -0.91936 0.95874 -2.18011 3.06214 -0.07671 -1.16093 1.98340 2.99140 -0.14844 -0.12368 3.01967 2.87816 -0.23612 -0.28950 2.87941 0.87051 -1.19194 3.03186 2.98937 0.92692 -1.13246 -1.23564 2.98510 0.92572 -0.89637 2.24253 1.17685 -1.96744 -3.05775 0.08115 -3.10506 0.02491 0.03949 -3.11373 3.07986 -0.07347 -0.02907 3.10079 1.02339 -1.00916 3.11607 -2.10755 2.14309 -0.01486 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 2.57147 2.59514 2.60188 2.71973 2.35024 2.37358 2.39084 2.75734 2.64880 2.58222 2.65876 2.78318 2.77504 1.93509 2.86830 1.93624 1.93662 2.85048 2.83699 2.04947 2.85053 2.05076 2.04996 2.05116 2.04977 2.67621 2.68195 2.58671 2.04516 2.81822 2.64934 2.66615 2.66656 2.89020 2.08707 2.05882 2.86064 2.05736 2.08311 2.74702 2.91431 2.91054 2.06938 2.07014 2.85125 2.07819 2.06183 2.52008 2.59350 2.04733 2.81493 2.06358 2.05314 2.07094 2.06590 2.06219 1.98706 2.14981 2.05828 2.07160 2.05140 2.08635 1.97637 1.94785 1.88269 1.88282 1.94679 1.92095 1.88016 2.07395 2.08656 1.99165 2.03946 2.04266 2.04066 2.07010 2.07835 2.04888 1.99777 2.04551 2.04808 2.04258 2.08719 2.00309 2.05713 2.15014 2.07505 2.21514 2.01620 2.05164 2.14522 2.08202 2.05568 2.10009 2.06329 2.11980 2.07695 2.16674 2.03897 1.92619 1.92006 1.89275 1.91765 1.92190 1.88469 1.89874 1.89812 1.94979 1.96216 1.88545 1.87035 2.06259 2.02980 2.19052 1.94499 1.91071 1.90211 1.91457 1.91174 1.87846 2.08409 2.20178 1.99732 1.92612 1.89985 1.94034 1.88223 1.94029 1.87286 1.99365 2.15767 2.13186 2.10124 2.06951 2.11199 2.07472 2.06749 2.14092 2.09376 1.90428 2.28510 2.21678 2.05040 2.01563 1.91084 1.84597 1.87508 1.93920 1.97769 1.90933 1.93239 1.93361 1.85248 1.91875 1.91051 1.91497 -1.74197 1.39944 1.07125 -1.06229 -3.14012 -2.33748 -1.11455 1.42864 0.71313 1.93606 -1.80394 2.88344 -0.30329 -0.16651 2.92994 -2.96666 0.15257 0.08813 -3.07583 1.16058 -2.01715 -2.61296 0.49250 -2.69180 1.47248 -0.58520 1.04335 -1.07556 -3.13324 2.72035 0.57789 -1.48295 -1.02780 3.11293 1.05208 -3.01811 -0.92738 1.11059 1.15775 -3.03471 -0.99674 -0.92817 1.16255 -3.08266 -2.46068 0.04745 0.03967 2.54780 -0.02050 2.47108 -2.54673 -0.05515 2.55954 0.00865 0.02404 -2.52685 0.08864 -3.07824 -3.00982 0.10649 -0.09023 3.05155 3.00579 -0.13561 0.07953 -3.08614 -3.03930 0.07822 -3.07092 0.06905 0.09560 -3.04762 -0.00526 3.10445 3.11234 -0.06113 0.02693 -3.08115 -3.11484 0.06026 0.06914 -3.06067 -3.10787 0.04551 -0.94207 -3.06318 1.16971 1.17826 -0.94285 -2.99314 -3.03115 1.13094 -0.91936 0.95874 -2.18012 3.06214 -0.07671 -1.16093 1.98340 2.99140 -0.14844 -0.12368 3.01966 2.87817 -0.23611 -0.28949 2.87942 0.87050 -1.19194 3.03186 2.98936 0.92692 -1.13247 -1.23564 2.98510 0.92572 -0.89637 2.24253 1.17685 -1.96743 -3.05775 0.08115 -3.10506 0.02491 0.03949 -3.11373 3.07986 -0.07347 -0.02907 3.10079 1.02339 -1.00916 3.11607 -2.10755 2.14309 -0.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000039 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.196647e-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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 24 24 24 25 26 26 28 30 30 31 31 31 27 28 17 31 23 29 29 11 14 15 18 19 20 10 30 52 53 12 13 32 13 33 34 35 36 16 17 21 37 23 26 18 27 22 38 39 25 40 41 23 29 24 42 43 25 44 45 28 27 46 30 47 48 49 50 51 1.3608 1.3733 1.3769 1.4392 1.2437 1.256 1.2652 1.4591 1.4017 1.3665 1.407 1.4728 1.4685 1.024 1.5178 1.0246 1.0248 1.5084 1.5013 1.0845 1.5084 1.0852 1.0848 1.0854 1.0847 1.4162 1.4192 1.3688 1.0823 1.4913 1.402 1.4109 1.4111 1.5294 1.1044 1.0895 1.5138 1.0887 1.1023 1.4537 1.5422 1.5402 1.0951 1.0955 1.5088 1.0997 1.0911 1.3336 1.3724 1.0834 1.4896 1.092 1.0865 1.0959 1.0932 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 11 11 14 18 18 19 10 10 10 30 30 52 7 7 7 12 13 11 11 13 13 33 11 11 12 12 35 7 7 16 7 7 21 14 14 23 3 3 14 8 8 17 8 8 8 22 22 38 8 8 8 25 25 40 15 15 23 19 19 19 24 24 42 4 4 16 22 22 22 25 25 44 20 20 24 16 16 27 1 1 18 2 2 25 5 5 6 9 9 9 28 28 47 3 3 3 49 49 50 3 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 14 15 15 19 20 20 30 52 53 52 53 53 12 13 32 32 32 33 34 33 34 34 35 36 35 36 36 16 17 17 21 37 37 23 26 26 14 18 18 17 27 27 22 38 39 38 39 39 25 40 41 40 41 41 23 29 29 24 42 43 42 43 43 16 21 21 25 44 45 44 45 45 24 28 28 27 46 46 18 26 26 25 30 30 6 21 21 28 47 48 47 48 48 49 50 51 50 51 51 113.8504 123.1752 117.9307 118.6941 117.5368 119.539 113.2375 111.6035 107.8699 107.8778 111.543 110.0625 107.7254 118.8287 119.5509 114.113 116.8525 117.036 116.921 118.6078 119.0809 117.392 114.4638 117.199 117.3463 117.0311 119.5874 114.7686 117.8648 123.1942 118.8917 126.9181 115.5199 117.5503 122.9121 119.2912 117.7816 120.3265 118.2179 121.4556 119.0004 124.145 116.8243 110.3624 110.0114 108.4466 109.8735 110.1166 107.9846 108.7898 108.7542 111.7149 112.4234 108.0284 107.1633 118.1776 116.2989 125.5074 111.4396 109.4758 108.9828 109.6969 109.5348 107.628 119.4093 126.1527 114.4378 110.3583 108.8535 111.1733 107.844 111.1707 107.307 114.2276 123.6255 122.1467 120.3923 118.5741 121.0079 118.8725 118.4582 122.666 119.9633 109.1072 130.9268 127.0121 117.4791 115.4873 109.483 105.7662 107.4341 111.108 113.3131 109.3967 110.7175 110.7879 106.1393 109.9363 109.4643 109.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 31 31 17 17 17 14 14 14 15 15 15 11 11 15 15 11 11 14 14 19 19 20 20 18 18 18 20 20 20 18 18 18 19 19 19 10 10 10 52 52 52 53 53 53 7 7 32 32 7 7 32 32 33 33 34 34 7 7 17 17 7 7 16 16 7 7 37 37 14 14 26 26 14 14 23 23 3 3 14 14 8 8 17 17 8 8 8 38 38 38 39 39 39 8 8 40 40 41 41 15 15 29 29 15 15 23 23 19 19 19 42 42 42 43 43 43 22 22 44 44 45 45 20 20 24 24 16 16 46 46 2 2 2 25 25 3 3 3 3 3 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 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 17 17 31 31 31 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 26 26 26 26 18 18 18 18 27 27 27 27 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 23 23 23 23 29 29 29 29 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 27 27 27 27 30 30 30 30 30 14 18 49 50 51 12 13 32 12 13 32 16 17 16 17 21 37 21 37 17 27 17 27 22 38 39 22 38 39 25 40 41 25 40 41 28 47 48 28 47 48 28 47 48 33 34 33 34 35 36 35 36 35 36 35 36 23 26 23 26 3 18 3 18 23 29 23 29 4 21 4 21 27 46 27 46 8 27 8 27 1 26 1 26 24 42 43 24 42 43 24 42 43 24 28 24 28 24 28 4 16 4 16 5 6 5 6 25 44 45 25 44 45 25 44 45 20 28 20 28 20 28 2 30 2 30 1 18 1 18 9 47 48 9 47 -99.8072 80.1823 61.378 -60.8652 -179.9156 -133.9271 -63.8587 81.8551 40.8596 110.928 -103.3582 165.2086 -17.3774 -9.5404 167.8735 -169.9769 8.7415 5.0493 -176.2323 66.4962 -115.5742 -149.7118 28.2178 -154.2288 84.367 -33.5298 59.7794 -61.6249 -179.5217 155.8648 33.1108 -84.9669 -58.8884 178.3576 60.2799 -172.925 -53.1352 63.6321 66.3339 -173.8763 -57.109 -53.1805 66.6093 -176.6233 -140.9867 2.7185 2.2731 145.9783 -1.1745 141.5828 -145.9169 -3.1597 146.6507 0.4954 1.3775 -144.7779 5.0786 -176.3699 -172.4497 6.1018 -5.17 174.8409 172.2188 -7.7703 4.5566 -176.8227 -174.1389 4.4818 -175.9508 3.9561 5.477 -174.616 -0.3017 177.8718 178.3239 -3.5026 1.5433 -176.5367 -178.4674 3.4526 3.9616 -175.3633 -178.0676 2.6076 -53.9769 -175.5072 67.0193 67.5092 -54.0211 -171.4946 -173.6719 64.7978 -52.6757 54.9317 -124.9112 175.4478 -4.3951 -66.5165 113.6405 171.3947 -8.5049 -7.0863 173.0141 164.9064 -13.5286 -16.5872 164.9778 49.8763 -68.2932 173.7128 171.2781 53.1086 -64.8854 -70.7968 171.0337 53.0397 -51.358 128.4875 67.4286 -112.7259 -175.1961 4.6494 -177.9066 1.4273 2.2625 -178.4035 176.4629 -4.2096 -1.6656 177.662 58.6358 -57.8206 178.5378 -120.7535 122.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 53 53 53 1.00e+00 60 F 0.2902412 0.0783678 0.0694513 1 -1478.86841985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 3.65D+02 8.17D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 8.73D+01 8.70D-01. 159 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 6.74D-01 5.89D-02. 159 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 2.78D-03 4.08D-03. 159 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 6.27D-06 1.63D-04. 111 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 8.26D-09 5.16D-06. 31 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 8.82D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 9.78D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.49D-15 Solved reduced A of dimension 940 with 162 vectors. Isotropic polarizability for W= 0.000000 348.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT44334.700S Wed Dec 3 14:56:07 2025 -19.04723 -14.48219 -14.39611 -14.35256 -10.28732 -10.28063 -10.27221 -10.25391 -10.24820 -10.24453 -10.24038 -10.24012 -10.23308 -10.23229 -10.23201 -10.22504 -10.22004 -10.21590 -10.19752 -10.19748 -10.19449 -10.19326 -10.19181 -10.18910 -10.16665 -1.22786 -1.22003 -1.05814 -1.02501 -0.99740 -0.98258 -0.97903 -0.94966 -0.89221 -0.86781 -0.85062 -0.83313 -0.79489 -0.77745 -0.76178 -0.75498 -0.74788 -0.69722 -0.68704 -0.66630 -0.64465 -0.63404 -0.62812 -0.61769 -0.60635 -0.60326 -0.59512 -0.58013 -0.56118 -0.55314 -0.53807 -0.53427 -0.53214 -0.51551 -0.51153 -0.49566 -0.49426 -0.48991 -0.47680 -0.47461 -0.47042 -0.46589 -0.46178 -0.45520 -0.44952 -0.44912 -0.44110 -0.43765 -0.42487 -0.42191 -0.41541 -0.41377 -0.40872 -0.40386 -0.40202 -0.39505 -0.38593 -0.37617 -0.37167 -0.36891 -0.36499 -0.35949 -0.35488 -0.35230 -0.34703 -0.34417 -0.34010 -0.32859 -0.30862 -0.30120 -0.27823 -0.27157 -0.26073 -0.24979 -0.23398 -0.21006 -0.20963 -0.20366 -0.19968 -0.18862 -0.04079 -0.01790 -0.00880 0.01547 0.03647 0.06743 0.07039 0.08547 0.08946 0.09119 0.09818 0.10329 0.10899 0.11443 0.11831 0.12147 0.12639 0.13493 0.13825 0.14365 0.14932 0.15007 0.15384 0.15825 0.16448 0.16780 0.17255 0.17519 0.17808 0.17888 0.18500 0.18694 0.19545 0.20018 0.21085 0.21646 0.21900 0.22768 0.23357 0.24293 0.24732 0.25247 0.25854 0.26387 0.26748 0.27339 0.28532 0.29539 0.30211 0.32099 0.33211 0.33287 0.35818 0.37386 0.38810 0.40940 0.41389 0.44201 0.45110 0.45625 0.46300 0.47172 0.48241 0.48512 0.48769 0.49813 0.50022 0.50753 0.51365 0.52003 0.52692 0.53030 0.53329 0.54116 0.54269 0.54692 0.54961 0.55462 0.55727 0.56347 0.58006 0.58119 0.58425 0.58697 0.59195 0.60173 0.60563 0.60796 0.61438 0.61710 0.62752 0.63519 0.63697 0.63804 0.65148 0.65460 0.66302 0.66893 0.67731 0.68335 0.69287 0.69790 0.70374 0.71309 0.71729 0.72010 0.72466 0.74042 0.74897 0.75317 0.75537 0.76479 0.76860 0.77532 0.78068 0.78360 0.78671 0.79199 0.79769 0.80907 0.81583 0.82078 0.82230 0.83427 0.83483 0.84358 0.84774 0.85164 0.85660 0.85838 0.86631 0.87956 0.88162 0.89017 0.89316 0.90091 0.90595 0.90906 0.91342 0.92161 0.92924 0.93144 0.93895 0.94480 0.94810 0.95854 0.96349 0.97492 0.98848 0.99981 1.00234 1.00401 1.01156 1.02559 1.03971 1.04236 1.04736 1.04838 1.06098 1.06624 1.08571 1.09520 1.10520 1.12615 1.13601 1.14532 1.15503 1.16472 1.17043 1.18411 1.19026 1.19580 1.20980 1.21500 1.22307 1.22644 1.23082 1.24512 1.25585 1.26934 1.28141 1.29168 1.29586 1.30878 1.31384 1.32165 1.34009 1.35602 1.36066 1.37024 1.37977 1.38080 1.39070 1.39792 1.40187 1.41129 1.42412 1.43039 1.43919 1.45076 1.45686 1.46282 1.48914 1.49580 1.50985 1.52009 1.52151 1.53541 1.56074 1.56569 1.57481 1.58256 1.59180 1.60061 1.60376 1.61838 1.62418 1.62772 1.64904 1.65176 1.67844 1.68578 1.69624 1.71294 1.72238 1.72652 1.73203 1.73602 1.73757 1.74908 1.74959 1.75142 1.77311 1.77827 1.78998 1.79491 1.80302 1.80758 1.81651 1.82079 1.82858 1.83676 1.84637 1.85157 1.85764 1.86374 1.87010 1.87301 1.87888 1.88287 1.88954 1.90021 1.90556 1.91406 1.92030 1.93409 1.93807 1.94224 1.94829 1.95308 1.95539 1.96505 1.96695 1.96879 1.97612 1.97752 1.98527 1.99393 1.99884 2.00987 2.02004 2.02666 2.03763 2.04279 2.04929 2.05673 2.06768 2.07067 2.07989 2.08394 2.08999 2.10013 2.11008 2.11293 2.11869 2.12654 2.13150 2.13900 2.14863 2.15576 2.16237 2.16707 2.16795 2.17203 2.17904 2.19204 2.20034 2.20817 2.21847 2.22775 2.23289 2.23827 2.24702 2.24915 2.25248 2.26394 2.27563 2.29082 2.29776 2.29894 2.31098 2.31837 2.32310 2.33351 2.33835 2.35168 2.35579 2.37650 2.38217 2.39436 2.40323 2.41066 2.41651 2.43165 2.44025 2.45082 2.45467 2.46163 2.47059 2.47799 2.48709 2.49181 2.50920 2.51797 2.52648 2.53055 2.54428 2.55123 2.55847 2.56350 2.56941 2.59068 2.59360 2.60603 2.60997 2.62185 2.62406 2.63359 2.64541 2.65545 2.66253 2.67071 2.68182 2.69387 2.70346 2.70651 2.71579 2.72082 2.72161 2.72404 2.74580 2.76025 2.76950 2.77201 2.77654 2.77936 2.78694 2.80034 2.80938 2.82348 2.82948 2.83186 2.84636 2.85367 2.85768 2.86328 2.88990 2.89563 2.90658 2.91023 2.91998 2.93064 2.93177 2.94407 2.94901 2.96410 2.96919 2.98944 3.00681 3.02795 3.04125 3.05320 3.05695 3.09496 3.10821 3.12467 3.13258 3.15836 3.18340 3.21216 3.21954 3.23776 3.25132 3.25897 3.26731 3.29512 3.30702 3.31659 3.32583 3.34386 3.34974 3.37260 3.38661 3.38710 3.42464 3.44654 3.46898 3.48293 3.48812 3.49689 3.50092 3.55371 3.58319 3.60420 3.66003 3.90840 4.00089 4.00679 4.05916 4.12027 4.13809 4.16416 4.17737 4.22805 4.25202 4.32033 4.35760 4.39041 4.39559 4.41339 4.43954 4.44173 4.45918 4.49517 4.57355 4.59627 4.62512 4.62952 4.67468 4.69342 4.75016 4.84717 4.96999 5.11029 5.78046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 F F O O O O N N N H C C C C 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 H H H -0.308399 -0.307632 -0.555667 -0.594644 -0.651450 -0.669567 -0.573817 -0.519212 -0.515924 0.388241 0.061442 -0.251671 -0.213860 0.303520 0.098493 -0.006429 0.285185 0.211494 -0.043428 -0.073552 -0.091218 -0.185712 0.346764 -0.238804 0.065480 -0.206302 0.320421 0.299105 0.471154 -0.175609 -0.086028 0.136552 0.132396 0.135580 0.130990 0.126786 0.133882 0.099781 0.130565 0.124330 0.124440 0.112371 0.117738 0.130781 0.123953 0.111290 0.211087 0.201547 0.115790 0.125134 0.129671 0.384291 0.378671 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.308399 -0.307632 -0.555667 -0.594644 -0.651450 -0.669567 -0.573817 -0.519212 0.635279 0.197994 0.016306 0.043916 0.303520 0.232376 -0.006429 0.285185 0.211494 0.186918 0.175218 -0.091218 0.044397 0.346764 0.015929 0.065480 -0.095011 0.320421 0.299105 0.471154 0.237024 0.284568 -0.00000 440.131 2.504 344.364 26.779 47.575 261.808 463.441 10.262 436.735 31.726 58.571 299.877 -2.4283 -0.0008 -0.0005 0.0007 4.1245 9.6225 22.4274 24.8327 41.5005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3430 24.6473 41.4542 46.9397 53.2489 64.5364 73.9694 82.5659 83.7401 92.2384 102.1427 113.1152 130.3233 145.6397 159.9041 165.5029 175.1415 191.5397 205.5225 230.9564 240.4935 256.0531 265.8972 277.0120 286.5118 300.5898 305.9910 315.0405 355.2988 366.8236 374.9888 386.4020 394.7503 415.9445 422.3760 431.9978 446.6459 473.2671 487.5007 509.1364 530.3048 541.3364 550.3731 588.6250 599.9063 626.2078 651.0329 660.9115 683.9841 723.3279 734.8996 743.0578 760.5430 762.0628 784.6450 810.2061 832.6432 844.9563 846.2927 857.9576 874.9298 884.6444 902.0213 905.5064 911.6924 939.7264 954.8607 966.6280 975.3580 977.2515 983.2109 1025.6873 1038.5851 1052.8378 1066.7312 1070.8617 1080.6898 1088.8429 1095.0614 1120.6556 1131.3519 1146.4703 1153.5100 1156.3456 1167.9195 1185.0897 1191.6063 1195.2754 1197.4963 1210.9754 1226.5971 1247.4242 1253.1321 1284.4923 1297.5623 1300.1613 1313.5915 1336.5256 1341.1517 1347.0338 1359.7044 1366.7524 1375.2423 1378.2233 1395.8466 1398.6632 1406.8970 1417.5846 1424.8984 1469.8631 1472.6553 1477.8312 1483.1760 1485.5255 1489.1342 1490.9544 1492.1381 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