Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 319.2305609999998 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nP0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0175,.019,-.0012;1.2886,1.2409,-.1066;-1.1198,.29,1.3625;-1.0784,.0074,-1.4245;.9171,-1.5225,.1686;1.746,1.8735,1.0494;-1.36,1.5818,1.785;-1.302,1.1873,-2.1048;1.2362,-1.9776,1.4337;1.8356,1.5726,-1.3461;-1.7253,-.8006,1.9531;-1.6685,-1.1816,-1.8024;1.2707,-2.2215,-.9697;2.7501,2.838,.9659;-2.2436,1.7919,2.8438;-2.1526,1.1778,-3.2102;1.9358,-3.1771,1.5655;2.8398,2.5371,-1.4295;-2.6089,-.5903,3.0117;-2.5191,-1.1909,-2.9079;1.9701,-3.421,-.8379;3.2971,3.1698,-.2735;-2.868,.706,3.457;-2.7611,-.0112,-3.6118;2.3026,-3.8989,.4298;1.3653,1.6046,2.0292;-.9164,2.4413,1.2957;-.8633,2.1265,-1.7875;.9867,-1.4138,2.3258;1.5148,1.0715,-2.2538;-1.5593,-1.8122,1.5999;-1.516,-2.1013,-1.2486;1.0484,-1.8493,-1.9636;3.113,3.3237,1.867;-2.453,2.8018,3.1842;-2.3474,2.0979,-3.7536;2.2016,-3.5453,2.5521;3.271,2.7903,-2.3937;-3.1011,-1.4353,3.4843;-2.9989,-2.1152,-3.2162;2.2627,-3.9793,-1.7224;4.0817,3.9181,-.3381;-3.559,.8699,4.2787;-3.4261,-.0179,-4.4704;2.8503,-4.8311,.5322; g16 Output=mol.log NProcShared=8 Mem=2Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.7663 1.7963 1.7964 1.7929 1.3949 1.3948 1.3802 1.3802 1.3802 1.3801 1.3818 1.3818 1.3948 1.085 1.395 1.0839 1.3948 1.0841 1.3949 1.0844 1.3949 1.0853 1.3949 1.0843 1.3949 1.0843 1.3948 1.0843 1.3948 1.0861 1.3947 1.0861 1.3947 1.0862 1.3948 1.0861 1.3949 1.0862 1.3949 1.0861 1.3949 1.0861 1.395 1.0861 1.0862 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 113.3639 113.3417 103.8485 102.4879 112.0558 112.0614 120.0168 119.9832 120.0 118.9334 118.9095 122.1571 118.937 118.9051 122.1579 119.062 119.0337 121.9042 120.0033 121.3944 118.5566 118.9173 122.1912 118.8436 118.9205 122.0594 118.9889 119.0489 121.9246 118.9968 119.9928 121.1637 118.819 118.917 122.0511 119.0039 118.913 122.0547 119.004 119.0467 121.9363 118.9874 120.0013 120.0075 119.9885 120.0025 120.0035 119.9912 120.0039 120.0048 119.9895 119.9995 120.0076 119.9913 120.0068 120.0053 119.9863 120.0031 120.0008 119.9945 120.0057 120.0021 119.9905 120.0013 120.0138 119.9832 119.9959 120.0025 120.0013 120.0031 120.0002 119.9963 119.9989 120.0031 119.9976 119.9992 120.0039 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 45 30.0045 -150.0356 146.2974 -33.7427 -91.8518 88.1081 29.994 -150.0341 -92.5356 87.4362 147.1457 -32.8825 -29.9937 149.9619 92.551 -87.4934 -147.1342 32.8214 90.0012 -90.0318 -32.7215 147.2455 -147.3 32.667 179.9765 2.4715 0.0166 -177.4884 -179.9727 -1.792 -0.0128 178.1679 179.9803 2.5284 0.0094 -177.4425 -179.9736 -1.9187 -0.0027 178.0522 179.9763 -2.0763 0.0222 177.9696 -179.9753 1.9783 -0.0212 -178.0676 179.9838 -2.0195 0.0178 178.0144 -179.9757 2.0203 -0.0096 -178.0136 -0.0138 -179.4103 177.5616 -1.8349 -0.0113 -179.3989 177.527 -1.8606 -0.0135 179.5006 -178.0248 1.4893 -0.0214 179.5119 -178.0775 1.4559 0.0061 179.5504 -178.217 1.3273 -0.0022 179.5258 -178.1172 1.4108 0.0116 -179.5298 178.1184 -1.423 0.0052 -179.5215 178.0687 -1.4579 0.0071 -179.7633 179.4038 -0.3666 0.0066 -179.7529 179.3943 -0.3652 0.0047 179.7876 -179.5095 0.2734 0.0174 179.7891 -179.516 0.2557 -0.0033 179.7671 -179.5477 0.2227 0.0002 179.7597 -179.5279 0.2316 -0.0037 -179.7866 179.5378 -0.2451 -0.0092 -179.7809 179.5176 -0.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.01303 0.01343 0.01417 0.01700 0.01750 0.01916 0.01989 0.02038 0.02086 0.02122 0.02140 0.02147 0.02149 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02166 0.02172 0.02184 0.02188 0.02194 0.02204 0.02217 0.02257 0.02268 0.02280 0.02312 0.02369 0.02430 0.02459 0.02737 0.02939 0.03080 0.06678 0.08120 0.08817 0.14729 0.15037 0.15371 0.15750 0.15853 0.15948 0.15969 0.15989 0.15998 0.15999 0.16000 0.16001 0.16002 0.16011 0.16016 0.16020 0.16029 0.16068 0.16089 0.16198 0.17014 0.17499 0.18798 0.21792 0.21859 0.21895 0.21977 0.21997 0.22008 0.22027 0.22097 0.22937 0.23322 0.23563 0.23711 0.25111 0.25637 0.25865 0.26915 0.27463 0.28773 0.29439 0.35231 0.35258 0.35262 0.35265 0.35266 0.35267 0.35268 0.35269 0.35271 0.35272 0.35275 0.35280 0.35384 0.35423 0.35432 0.35528 0.35649 0.35750 0.35828 0.35922 0.40174 0.42341 0.42426 0.42457 0.42534 0.43016 0.43051 0.43402 0.44758 0.45749 0.45898 0.46355 0.46408 0.46487 0.46523 0.46566 0.46687 0.47209 0.47742 0.47959 0.48151 0.48207 0.49212 0.50569 -4.40608408e-11 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 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 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 3.43751 3.43727 3.43764 3.43767 2.65663 2.65506 2.65520 2.65641 2.65635 2.65524 2.65508 2.65672 2.63374 2.04908 2.63463 2.04834 2.63381 2.04878 2.63468 2.04835 2.63463 2.04825 2.63375 2.04876 2.63459 2.04852 2.63369 2.04916 2.63869 2.05020 2.63780 2.05024 2.63858 2.05022 2.63771 2.05022 2.63775 2.05022 2.63863 2.05019 2.63784 2.05024 2.63867 2.05020 2.05093 2.05093 2.05095 2.05092 1.92319 1.92606 1.88348 1.88364 1.92580 1.92202 2.08868 2.09797 2.08982 2.09654 2.09023 2.08978 2.09130 2.09555 2.08973 2.09791 2.08899 2.08973 2.09212 2.10897 2.08209 2.09210 2.10813 2.08296 2.09232 2.10891 2.08195 2.09228 2.10806 2.08284 2.09229 2.10785 2.08305 2.09239 2.10877 2.08202 2.09222 2.10823 2.08274 2.09221 2.10925 2.08172 2.09812 2.08548 2.09958 2.09829 2.08520 2.09969 2.09805 2.08541 2.09972 2.09818 2.08526 2.09974 2.09812 2.08529 2.09977 2.09794 2.08557 2.09967 2.09823 2.08524 2.09971 2.09811 2.08549 2.09958 2.09560 2.09373 2.09385 2.09558 2.09387 2.09372 2.09552 2.09374 2.09391 2.09557 2.09394 2.09367 0.64507 -2.62113 2.72358 -0.54261 -1.45872 1.55827 0.54695 -2.71849 -1.55725 1.46050 2.62511 -0.64033 -0.63729 2.62790 1.46511 -1.55289 -2.71488 0.55031 1.55983 -1.45868 -0.54232 2.72235 -2.61995 0.64473 3.04266 -0.10197 0.02508 -3.11955 -3.04163 0.10099 -0.02472 3.11790 3.04256 -0.10148 0.02478 -3.11926 -3.04342 0.10243 -0.02519 3.12066 -3.04386 0.10185 -0.02545 3.12026 3.04296 -0.10068 0.02485 -3.11879 -3.04351 0.10019 -0.02505 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3.43764 3.43767 2.65663 2.65506 2.65520 2.65641 2.65635 2.65524 2.65508 2.65672 2.63374 2.04908 2.63463 2.04834 2.63380 2.04878 2.63468 2.04835 2.63463 2.04825 2.63375 2.04876 2.63459 2.04852 2.63369 2.04916 2.63869 2.05020 2.63780 2.05024 2.63859 2.05022 2.63771 2.05022 2.63775 2.05022 2.63863 2.05019 2.63784 2.05024 2.63867 2.05020 2.05092 2.05093 2.05095 2.05092 1.92319 1.92605 1.88348 1.88364 1.92580 1.92202 2.08868 2.09796 2.08983 2.09654 2.09023 2.08978 2.09130 2.09555 2.08973 2.09791 2.08899 2.08973 2.09212 2.10897 2.08209 2.09210 2.10813 2.08296 2.09232 2.10890 2.08195 2.09228 2.10806 2.08284 2.09229 2.10785 2.08305 2.09239 2.10877 2.08202 2.09222 2.10823 2.08274 2.09221 2.10925 2.08172 2.09812 2.08548 2.09958 2.09829 2.08520 2.09969 2.09805 2.08541 2.09972 2.09818 2.08526 2.09974 2.09812 2.08529 2.09977 2.09794 2.08557 2.09967 2.09823 2.08524 2.09971 2.09811 2.08549 2.09958 2.09560 2.09373 2.09385 2.09558 2.09387 2.09372 2.09552 2.09374 2.09391 2.09557 2.09394 2.09367 0.64506 -2.62113 2.72358 -0.54261 -1.45873 1.55827 0.54694 -2.71848 -1.55725 1.46051 2.62510 -0.64032 -0.63729 2.62790 1.46511 -1.55289 -2.71488 0.55031 1.55983 -1.45868 -0.54232 2.72236 -2.61995 0.64473 3.04266 -0.10197 0.02508 -3.11956 -3.04164 0.10099 -0.02472 3.11790 3.04257 -0.10147 0.02477 -3.11927 -3.04342 0.10242 -0.02518 3.12067 -3.04386 0.10186 -0.02545 3.12027 3.04296 -0.10068 0.02485 -3.11879 -3.04351 0.10020 -0.02505 3.11866 3.04440 -0.10015 0.02531 -3.11924 -0.00956 3.13270 3.13503 -0.00590 -0.00887 3.13297 3.13513 -0.00621 0.00992 -3.13216 -3.13574 0.00537 0.00895 -3.13296 -3.13472 0.00655 0.00885 -3.13349 -3.13376 0.00708 0.00968 -3.13231 -3.13610 0.00509 -0.00871 3.13327 3.13489 -0.00631 -0.00948 3.13254 3.13503 -0.00614 -0.00642 3.14020 3.13450 -0.00206 -0.00673 3.13950 3.13460 -0.00235 0.00633 -3.14001 -3.13478 0.00207 0.00699 -3.13952 -3.13428 0.00239 0.00678 -3.13984 -3.13406 0.00250 0.00633 -3.13990 -3.13486 0.00209 -0.00694 3.13940 3.13427 -0.00258 -0.00672 3.13979 3.13445 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000052 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.181556e-11 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.8191 1.8189 1.8191 1.8191 1.4058 1.405 1.4051 1.4057 1.4057 1.4051 1.405 1.4059 1.3937 1.0843 1.3942 1.0839 1.3938 1.0842 1.3942 1.0839 1.3942 1.0839 1.3937 1.0842 1.3942 1.084 1.3937 1.0844 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.3958 1.0849 1.3958 1.0849 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.0853 1.0853 1.0853 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 110.1905 110.3548 107.9155 107.9245 110.3402 110.1239 119.6723 120.2047 119.7381 120.123 119.7612 119.7357 119.8226 120.066 119.7328 120.2016 119.6904 119.7325 119.8699 120.8351 119.2948 119.8685 120.7867 119.3446 119.8813 120.8314 119.2869 119.8786 120.7832 119.3381 119.8794 120.7708 119.3498 119.8849 120.8237 119.2909 119.8751 120.7926 119.3322 119.8746 120.8512 119.274 120.2135 119.4894 120.2971 120.2234 119.4733 120.3033 120.2096 119.4853 120.305 120.2171 119.4768 120.3061 120.2134 119.4784 120.3082 120.203 119.4946 120.3024 120.2197 119.4757 120.3047 120.213 119.4897 120.2972 120.0692 119.9616 119.9686 120.0678 119.9701 119.9615 120.0647 119.9627 119.9721 120.0672 119.974 119.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 36.9596 -150.1794 156.0498 -31.0892 -83.5785 89.2824 31.3378 -155.758 -89.2238 83.6805 150.4077 -36.6881 -36.514 150.5676 83.9445 -88.9738 -155.5512 31.5304 89.3714 -83.5765 -31.0729 155.9792 -150.112 36.9401 174.3315 -5.8423 1.4369 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.2305609999998 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2.36835 2.37066 2.37195 2.37202 2.39355 2.39742 2.40051 2.40056 2.42606 2.42645 2.43013 2.43961 2.44966 2.46042 2.47108 2.47125 2.48436 2.48616 2.48642 2.49609 2.50292 2.50441 2.50453 2.50905 2.51556 2.51884 2.52013 2.52498 2.52543 2.56310 2.57572 2.57598 2.57972 2.58013 2.59737 2.59799 2.59835 2.61468 2.61525 2.62058 2.64176 2.64250 2.64313 2.69420 2.71752 2.71970 2.71979 2.72433 2.74393 2.75330 2.75352 2.77821 2.78975 2.79069 2.82166 2.82184 2.92936 2.92952 2.95306 2.95410 3.03524 3.03998 3.05159 3.05197 3.15036 3.16163 3.18102 3.18164 3.22562 3.22742 3.22746 3.22747 3.23425 3.23431 3.24852 3.24982 3.31127 3.31418 3.31433 3.32609 3.36455 3.39517 3.40322 3.40333 3.48459 3.48666 3.48685 3.50754 3.57887 3.85634 3.85646 3.85986 3.86680 4.11342 4.11342 4.11644 4.11697 4.14773 4.15075 4.15080 4.15131 4.21164 4.21216 4.23743 4.34292 4.36247 4.40728 4.41761 4.41864 4.42675 4.44107 4.47977 4.48039 4.76544 4.76696 4.80587 4.80637 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 P C C C 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 0.746066 -0.138953 -0.138495 -0.138633 -0.139020 -0.094582 -0.092951 -0.094553 -0.093117 -0.093048 -0.094667 -0.093225 -0.094529 -0.092779 -0.092658 -0.092830 -0.092626 -0.092736 -0.092858 -0.092663 -0.092764 -0.080292 -0.080329 -0.080306 -0.080280 0.135991 0.134327 0.135793 0.134385 0.134398 0.135698 0.134370 0.135916 0.128659 0.128524 0.128669 0.128522 0.128538 0.128674 0.128541 0.128681 0.128283 0.128296 0.128282 0.128285 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0008 0.0027 0.0028 -121.4386 -112.8470 -112.6720 1.2040 -0.2695 0.0170 -5.7861 2.8055 2.9806 1.2040 -0.2695 0.0170 3.8430 -24.1096 -5.4565 58.6077 16.8773 0.3568 -61.7641 7.7774 5.0671 -12.0724 -3664.3077 -3171.5181 -3188.9265 140.8741 -30.6525 -75.7811 5.3036 15.4359 -16.1159 -894.8617 -868.6481 -998.4650 5.5424 4.0886 -17.5285 0 -1267.8357948 4.19E-9 1.416E-6 -4.3017935,2.0858144,2.2159791,0.8951731,-0.2003465,0.0126727 C01 [X(C24H20P1)] 0.0019904 0.001593 0.0009604 -0.000000509 -0.000000566 0.000000443 -0.000000055 0.000000954 0.000001819 -0.000001436 -0.000002251 -0.000000574 0.000001171 -0.000000431 0.000000090 0.000000621 0.000001090 -0.000001468 -0.000001580 0.000000058 0.000001124 -0.000001484 -0.000000961 0.000000294 -0.000001122 0.000000438 -0.000000895 0.000000810 -0.000000309 -0.000000142 -0.000000295 0.000001699 0.000000675 0.000000431 -0.000001203 -0.000000452 0.000001511 0.000000108 -0.000001012 0.000001351 0.000000743 -0.000000327 -0.000001604 0.000001212 0.000001954 -0.000001512 -0.000002307 -0.000000237 0.000001195 0.000000721 0.000000444 0.000000814 0.000000713 -0.000000585 -0.000001331 0.000001797 0.000001949 -0.000000513 -0.000002579 -0.000001063 0.000001509 0.000000390 -0.000001701 0.000001928 0.000001383 -0.000000356 -0.000001366 0.000001819 0.000002700 -0.000001771 -0.000003204 -0.000000879 0.000000995 -0.000000828 -0.000000714 0.000002068 0.000001123 -0.000001076 -0.000001633 0.000000295 0.000001217 -0.000001568 -0.000001071 0.000001011 -0.000000202 0.000000373 0.000000459 -0.000000060 -0.000000802 -0.000000385 0.000000029 0.000001524 0.000001154 0.000000389 -0.000001685 -0.000001407 0.000001474 -0.000000004 -0.000001485 0.000001742 0.000001579 -0.000000376 -0.000002316 0.000000902 0.000002472 -0.000002504 -0.000002611 0.000000440 0.000000082 0.000000149 -0.000000025 0.000001021 0.000000094 -0.000000744 -0.000000692 0.000002782 0.000002211 -0.000000488 -0.000003154 -0.000001749 0.000002257 -0.000000252 -0.000001813 0.000002597 0.000002092 -0.000000966 -0.000001938 0.000002328 0.000002927 -0.000001814 -0.000003642 -0.000000702 0.000001488 0.000000174 -0.000001189 0.000002307 0.000001323 -0.000001060 319.2305609999998 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nP0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0011,.0003,.0004;1.2573,1.308,-.123;-1.0825,.3026,1.4314;-1.0406,-.0204,-1.4923;.8614,-1.5907,.1846;1.8202,1.8449,1.048;-1.352,1.6177,1.8462;-1.3818,1.1884,-2.1234;1.1911,-2.0722,1.4627;1.7744,1.6753,-1.3766;-1.7663,-.7707,2.0284;-1.6233,-1.2226,-1.9277;1.329,-2.2655,-.9567;2.8671,2.7605,.9583;-2.2732,1.8488,2.8669;-2.2717,1.1847,-3.1961;1.954,-3.2319,1.5926;2.8222,2.5917,-1.4543;-2.6847,-.5279,3.0482;-2.5129,-1.2143,-3.0012;2.0907,-3.424,-.8148;3.366,3.1373,-.2902;-2.9361,.779,3.4705;-2.8344,-.0144,-3.638;2.4002,-3.91,.4571;1.4484,1.5581,2.0255;-.8498,2.4594,1.3833;-.958,2.1287,-1.7892;.8574,-1.5533,2.354;1.3676,1.2549,-2.2891;-1.5862,-1.7909,1.7085;-1.3886,-2.1617,-1.4398;1.1028,-1.8982,-1.9515;3.2914,3.1772,1.8657;-2.4704,2.8663,3.1876;-2.5238,2.1203,-3.6841;2.1979,-3.6023,2.5827;3.2116,2.8765,-2.4261;-3.2025,-1.3618,3.5104;-2.953,-2.1473,-3.337;2.4412,-3.9445,-1.6998;4.1805,3.8516,-.3554;-3.651,.9635,4.266;-3.5258,-.0129,-4.4745;2.9922,-4.8135,.5628; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.2305609999998 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nP0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0011,.0003,.0004;1.2573,1.308,-.123;-1.0825,.3026,1.4314;-1.0406,-.0204,-1.4923;.8614,-1.5907,.1846;1.8202,1.8449,1.048;-1.352,1.6177,1.8462;-1.3818,1.1884,-2.1234;1.1911,-2.0722,1.4627;1.7744,1.6753,-1.3766;-1.7663,-.7707,2.0284;-1.6233,-1.2226,-1.9277;1.329,-2.2655,-.9567;2.8671,2.7605,.9583;-2.2732,1.8488,2.8669;-2.2717,1.1847,-3.1961;1.954,-3.2319,1.5926;2.8222,2.5917,-1.4543;-2.6847,-.5279,3.0482;-2.5129,-1.2143,-3.0012;2.0907,-3.424,-.8148;3.366,3.1373,-.2902;-2.9362,.779,3.4705;-2.8344,-.0144,-3.638;2.4002,-3.91,.4571;1.4484,1.5581,2.0255;-.8498,2.4594,1.3833;-.958,2.1287,-1.7892;.8574,-1.5533,2.354;1.3676,1.2549,-2.2891;-1.5862,-1.7909,1.7085;-1.3886,-2.1617,-1.4398;1.1028,-1.8982,-1.9515;3.2914,3.1772,1.8657;-2.4704,2.8663,3.1876;-2.5238,2.1203,-3.6841;2.1979,-3.6023,2.5827;3.2116,2.8765,-2.4261;-3.2025,-1.3618,3.5104;-2.953,-2.1473,-3.337;2.4412,-3.9445,-1.6998;4.1805,3.8516,-.3554;-3.651,.9635,4.266;-3.5258,-.0129,-4.4745;2.9922,-4.8135,.5628; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.8191 1.8189 1.8191 1.8191 1.4058 1.405 1.4051 1.4057 1.4057 1.4051 1.405 1.4059 1.3937 1.0843 1.3942 1.0839 1.3938 1.0842 1.3942 1.0839 1.3942 1.0839 1.3937 1.0842 1.3942 1.084 1.3937 1.0844 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.3958 1.0849 1.3958 1.0849 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.0853 1.0853 1.0853 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 110.1905 110.3548 107.9155 107.9245 110.3402 110.1239 119.6723 120.2047 119.7381 120.123 119.7612 119.7357 119.8226 120.066 119.7328 120.2016 119.6904 119.7325 119.8699 120.8351 119.2948 119.8685 120.7867 119.3446 119.8813 120.8314 119.2869 119.8786 120.7832 119.3381 119.8794 120.7708 119.3498 119.8849 120.8237 119.2909 119.8751 120.7926 119.3322 119.8746 120.8512 119.274 120.2135 119.4894 120.2971 120.2234 119.4733 120.3033 120.2096 119.4853 120.305 120.2171 119.4768 120.3061 120.2134 119.4784 120.3082 120.203 119.4946 120.3024 120.2197 119.4757 120.3047 120.213 119.4897 120.2972 120.0692 119.9616 119.9686 120.0678 119.9701 119.9615 120.0647 119.9627 119.9721 120.0672 119.974 119.9582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 45 36.9596 -150.1794 156.0498 -31.0892 -83.5785 89.2824 31.3378 -155.758 -89.2238 83.6805 150.4077 -36.6881 -36.514 150.5676 83.9445 -88.9738 -155.5512 31.5304 89.3714 -83.5765 -31.0729 155.9792 -150.112 36.9401 174.3315 -5.8423 1.4369 -178.7369 -174.2727 5.7863 -1.4165 178.6425 174.3257 -5.8143 1.4196 -178.7203 -174.375 5.869 -1.443 178.8009 -174.4006 5.8356 -1.4584 178.7777 174.3486 -5.7685 1.4238 -178.6932 -174.3803 5.7407 -1.4354 178.6856 174.4317 -5.7382 1.4504 -178.7195 -0.5475 179.4908 179.6236 -0.3381 -0.5083 179.5063 179.6296 -0.3558 0.568 -179.4596 -179.6645 0.3079 0.513 -179.5052 -179.6062 0.3756 0.5067 -179.5361 -179.5514 0.4058 0.5547 -179.4681 -179.6855 0.2917 -0.499 179.5232 179.6164 -0.3615 -0.5429 179.4809 179.6243 -0.3519 -0.368 179.9206 179.5934 -0.1181 -0.3861 179.88 179.5992 -0.1347 0.3628 -179.9093 -179.6094 0.1186 0.4007 -179.8813 -179.581 0.137 0.3887 -179.8998 -179.5681 0.1433 0.3626 -179.9034 -179.6144 0.1196 -0.3976 179.8744 179.58 -0.1479 -0.3855 179.8965 179.5905 -0.1275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.01148 0.01205 0.01284 0.01311 0.01396 0.01414 0.01469 0.01703 0.01759 0.01762 0.01770 0.01782 0.01860 0.01908 0.01931 0.02232 0.02251 0.02260 0.02340 0.02371 0.02515 0.02532 0.02539 0.02559 0.02569 0.02657 0.02710 0.02757 0.02759 0.02760 0.02768 0.02806 0.02824 0.02828 0.02839 0.02856 0.02883 0.02959 0.03174 0.05240 0.07398 0.07491 0.10957 0.10971 0.10974 0.10981 0.11747 0.11765 0.11817 0.11851 0.12121 0.12213 0.12221 0.12231 0.12401 0.12452 0.12476 0.12481 0.13146 0.13160 0.13280 0.13318 0.14420 0.15025 0.16429 0.16480 0.16490 0.16950 0.18204 0.18866 0.18937 0.18950 0.19196 0.19291 0.19293 0.19294 0.19311 0.21385 0.22062 0.22820 0.23518 0.24252 0.24625 0.26874 0.28477 0.29265 0.29329 0.29519 0.36215 0.36222 0.36226 0.36231 0.36260 0.36266 0.36267 0.36274 0.36475 0.36478 0.36481 0.36493 0.36517 0.36593 0.36609 0.36673 0.36697 0.36768 0.36831 0.36908 0.41032 0.41056 0.41131 0.41718 0.41849 0.41918 0.41977 0.42053 0.46344 0.46633 0.46652 0.46672 0.46716 0.46807 0.46836 0.46929 0.50856 0.50865 0.50869 0.50913 Angle between quadratic step and forces= 55.13 degrees. 1 2 0.00001066 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 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 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 3.43751 3.43727 3.43764 3.43767 2.65663 2.65506 2.65520 2.65641 2.65635 2.65524 2.65508 2.65672 2.63374 2.04908 2.63463 2.04834 2.63381 2.04878 2.63468 2.04835 2.63463 2.04825 2.63375 2.04876 2.63459 2.04852 2.63369 2.04916 2.63869 2.05020 2.63780 2.05024 2.63858 2.05022 2.63771 2.05022 2.63775 2.05022 2.63863 2.05019 2.63784 2.05024 2.63867 2.05020 2.05093 2.05093 2.05095 2.05092 1.92319 1.92606 1.88348 1.88364 1.92580 1.92202 2.08868 2.09797 2.08982 2.09654 2.09023 2.08978 2.09130 2.09555 2.08973 2.09791 2.08899 2.08973 2.09212 2.10897 2.08209 2.09210 2.10813 2.08296 2.09232 2.10891 2.08195 2.09228 2.10806 2.08284 2.09229 2.10785 2.08305 2.09239 2.10877 2.08202 2.09222 2.10823 2.08274 2.09221 2.10925 2.08172 2.09812 2.08548 2.09958 2.09829 2.08520 2.09969 2.09805 2.08541 2.09972 2.09818 2.08526 2.09974 2.09812 2.08529 2.09977 2.09794 2.08557 2.09967 2.09823 2.08524 2.09971 2.09811 2.08549 2.09958 2.09560 2.09373 2.09385 2.09558 2.09387 2.09372 2.09552 2.09374 2.09391 2.09557 2.09394 2.09367 0.64507 -2.62113 2.72358 -0.54261 -1.45872 1.55827 0.54695 -2.71849 -1.55725 1.46050 2.62511 -0.64033 -0.63729 2.62790 1.46511 -1.55289 -2.71488 0.55031 1.55983 -1.45868 -0.54232 2.72235 -2.61995 0.64473 3.04266 -0.10197 0.02508 -3.11955 -3.04163 0.10099 -0.02472 3.11790 3.04256 -0.10148 0.02478 -3.11926 -3.04342 0.10243 -0.02519 3.12066 -3.04386 0.10185 -0.02545 3.12026 3.04296 -0.10068 0.02485 -3.11879 -3.04351 0.10019 -0.02505 3.11865 3.04441 -0.10015 0.02531 -3.11924 -0.00956 3.13271 3.13502 -0.00590 -0.00887 3.13298 3.13513 -0.00621 0.00991 -3.13216 -3.13574 0.00537 0.00895 -3.13296 -3.13472 0.00656 0.00884 -3.13350 -3.13376 0.00708 0.00968 -3.13231 -3.13610 0.00509 -0.00871 3.13327 3.13490 -0.00631 -0.00948 3.13253 3.13504 -0.00614 -0.00642 3.14021 3.13450 -0.00206 -0.00674 3.13950 3.13460 -0.00235 0.00633 -3.14001 -3.13477 0.00207 0.00699 -3.13952 -3.13428 0.00239 0.00678 -3.13984 -3.13406 0.00250 0.00633 -3.13991 -3.13486 0.00209 -0.00694 3.13940 3.13426 -0.00258 -0.00673 3.13979 3.13445 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 3.43752 3.43727 3.43764 3.43767 2.65663 2.65506 2.65520 2.65641 2.65635 2.65524 2.65508 2.65672 2.63374 2.04908 2.63463 2.04834 2.63380 2.04878 2.63468 2.04835 2.63463 2.04825 2.63375 2.04876 2.63459 2.04852 2.63369 2.04916 2.63869 2.05020 2.63780 2.05024 2.63859 2.05022 2.63771 2.05022 2.63775 2.05022 2.63863 2.05019 2.63784 2.05024 2.63867 2.05020 2.05092 2.05093 2.05095 2.05092 1.92319 1.92605 1.88348 1.88364 1.92580 1.92202 2.08868 2.09796 2.08983 2.09654 2.09023 2.08978 2.09130 2.09555 2.08973 2.09791 2.08899 2.08973 2.09212 2.10897 2.08209 2.09210 2.10813 2.08296 2.09232 2.10890 2.08195 2.09228 2.10806 2.08284 2.09229 2.10785 2.08305 2.09239 2.10877 2.08202 2.09222 2.10823 2.08274 2.09221 2.10925 2.08172 2.09812 2.08548 2.09958 2.09829 2.08520 2.09969 2.09805 2.08541 2.09972 2.09818 2.08526 2.09974 2.09812 2.08529 2.09977 2.09794 2.08557 2.09967 2.09823 2.08524 2.09971 2.09811 2.08549 2.09958 2.09560 2.09373 2.09385 2.09558 2.09387 2.09372 2.09552 2.09374 2.09391 2.09557 2.09394 2.09367 0.64506 -2.62113 2.72358 -0.54261 -1.45873 1.55827 0.54694 -2.71848 -1.55725 1.46051 2.62510 -0.64032 -0.63729 2.62790 1.46511 -1.55288 -2.71488 0.55031 1.55983 -1.45868 -0.54232 2.72236 -2.61995 0.64473 3.04266 -0.10197 0.02508 -3.11955 -3.04164 0.10099 -0.02472 3.11790 3.04257 -0.10147 0.02477 -3.11927 -3.04343 0.10242 -0.02518 3.12067 -3.04386 0.10186 -0.02545 3.12027 3.04295 -0.10068 0.02485 -3.11879 -3.04351 0.10020 -0.02505 3.11866 3.04440 -0.10015 0.02531 -3.11924 -0.00955 3.13271 3.13503 -0.00590 -0.00887 3.13297 3.13513 -0.00621 0.00992 -3.13216 -3.13574 0.00537 0.00895 -3.13296 -3.13472 0.00655 0.00885 -3.13349 -3.13376 0.00708 0.00968 -3.13231 -3.13610 0.00509 -0.00871 3.13327 3.13489 -0.00631 -0.00948 3.13254 3.13503 -0.00614 -0.00642 3.14020 3.13450 -0.00206 -0.00674 3.13950 3.13460 -0.00235 0.00633 -3.14001 -3.13478 0.00207 0.00699 -3.13952 -3.13428 0.00239 0.00678 -3.13984 -3.13406 0.00250 0.00633 -3.13990 -3.13486 0.00209 -0.00694 3.13940 3.13426 -0.00258 -0.00672 3.13979 3.13445 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000042 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.233310e-11 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 2 3 4 5 6 10 7 11 8 12 9 13 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 37 22 38 23 39 24 40 25 41 42 43 44 45 1.8191 1.8189 1.8191 1.8191 1.4058 1.405 1.4051 1.4057 1.4057 1.4051 1.405 1.4059 1.3937 1.0843 1.3942 1.0839 1.3938 1.0842 1.3942 1.0839 1.3942 1.0839 1.3937 1.0842 1.3942 1.084 1.3937 1.0844 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.3958 1.0849 1.3958 1.0849 1.3963 1.0849 1.3959 1.0849 1.3963 1.0849 1.0853 1.0853 1.0853 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 8 1 1 9 2 2 14 3 3 15 4 4 16 5 5 17 2 2 18 3 3 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 24 9 9 25 10 10 22 11 11 23 12 12 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 5 4 5 5 6 10 10 7 11 11 8 12 12 9 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 22 38 38 23 39 39 24 40 40 25 41 41 18 42 42 19 43 43 20 44 44 21 45 45 110.1905 110.3548 107.9155 107.9245 110.3402 110.1239 119.6723 120.2047 119.7381 120.123 119.7612 119.7357 119.8226 120.066 119.7328 120.2016 119.6904 119.7325 119.8699 120.8351 119.2948 119.8685 120.7867 119.3446 119.8813 120.8314 119.2869 119.8786 120.7832 119.3381 119.8794 120.7708 119.3498 119.8849 120.8237 119.2909 119.8751 120.7926 119.3322 119.8746 120.8512 119.274 120.2135 119.4894 120.2971 120.2234 119.4733 120.3033 120.2096 119.4853 120.305 120.2171 119.4768 120.3061 120.2134 119.4784 120.3082 120.203 119.4946 120.3024 120.2197 119.4757 120.3047 120.213 119.4897 120.2972 120.0692 119.9616 119.9686 120.0678 119.9701 119.9615 120.0647 119.9627 119.9721 120.0672 119.974 119.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 10 10 1 1 6 6 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 1 1 13 13 1 1 9 9 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 2 2 30 30 3 3 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 10 6 10 6 10 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 14 26 14 26 18 30 18 30 15 27 15 27 19 31 19 31 16 28 16 28 20 32 20 32 17 29 17 29 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 22 38 22 38 23 39 23 39 24 40 24 40 25 41 25 41 18 42 18 42 19 43 19 43 20 44 20 44 21 45 21 45 14 42 14 42 15 43 15 43 16 44 16 44 17 45 17 36.9596 -150.1794 156.0498 -31.0892 -83.5785 89.2824 31.3378 -155.758 -89.2238 83.6805 150.4077 -36.6881 -36.514 150.5676 83.9445 -88.9738 -155.5512 31.5304 89.3714 -83.5765 -31.0729 155.9792 -150.112 36.9401 174.3315 -5.8423 1.4369 -178.7369 -174.2727 5.7863 -1.4165 178.6425 174.3257 -5.8143 1.4196 -178.7203 -174.375 5.869 -1.443 178.8009 -174.4006 5.8356 -1.4584 178.7777 174.3486 -5.7685 1.4238 -178.6932 -174.3803 5.7407 -1.4354 178.6856 174.4317 -5.7382 1.4504 -178.7195 -0.5475 179.4908 179.6236 -0.3381 -0.5083 179.5063 179.6296 -0.3558 0.568 -179.4596 -179.6645 0.3079 0.513 -179.5052 -179.6062 0.3756 0.5067 -179.5361 -179.5514 0.4058 0.5547 -179.4681 -179.6855 0.2917 -0.499 179.5232 179.6164 -0.3615 -0.5429 179.4809 179.6243 -0.3519 -0.368 179.9206 179.5934 -0.1181 -0.3861 179.88 179.5992 -0.1347 0.3628 -179.9093 -179.6094 0.1186 0.4007 -179.8813 -179.581 0.137 0.3887 -179.8998 -179.5681 0.1433 0.3626 -179.9034 -179.6144 0.1196 -0.3976 179.8744 179.58 -0.1479 -0.3855 179.8965 179.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 45 45 45 1.00e+00 60 F 0.000000 1.819054 0.000000 1.818925 2.983524 0.000000 1.819119 2.986665 2.941831 0.000000 1.819136 2.941781 2.986307 2.982539 0.000000 2.795930 1.405831 3.309228 4.256401 3.669917 0.000000 2.801415 3.283582 1.405071 3.731806 4.237260 3.278924 0.000000 2.797946 3.313745 3.675739 1.405680 4.252344 4.554330 3.992900 0.000000 2.802634 3.734226 3.287796 4.233464 1.405006 3.988870 4.497734 5.487371 0.000000 2.802594 1.404996 4.234540 3.288361 3.733376 2.431029 4.490495 3.279726 4.737701 0.000000 2.796949 4.253396 1.405714 3.672211 3.313099 4.545882 2.430963 4.606921 3.280159 5.487609 0.000000 2.800823 4.237792 3.728611 1.405093 3.281960 5.488369 4.731129 2.430916 4.487494 4.499569 3.984425 0.000000 2.796293 3.670203 4.256015 3.307952 1.405877 4.599517 5.488507 4.543065 2.431009 3.988098 4.552566 3.278270 0.000000 4.094272 2.422895 4.675923 5.386041 4.853303 1.393716 4.460403 5.479240 5.139844 2.797064 5.923062 6.660181 5.594059 0.000000 4.098289 4.657876 2.422626 4.900628 5.371302 4.479250 1.394186 5.112143 5.417278 5.866908 2.796811 5.730990 6.672584 5.558449 0.000000 4.095823 4.681143 4.858574 2.422933 5.380347 5.932297 5.143724 1.393750 6.655973 4.463475 5.601255 2.797110 5.466639 6.793389 6.099213 0.000000 4.099323 4.902980 4.662480 5.366347 2.422717 5.107639 5.874734 6.668959 1.394212 5.738387 4.481879 5.406203 2.796992 6.094615 6.730988 7.764898 0.000000 4.099160 2.422695 5.367887 4.663299 4.901406 2.797075 5.409834 4.482312 5.737733 1.394186 6.670057 5.876733 5.105890 2.418934 6.722188 5.564384 6.629612 0.000000 4.095058 5.382014 2.422982 4.855601 4.680238 5.470345 2.797255 5.602569 4.463187 6.657104 1.393721 5.135057 5.930280 6.782609 2.418913 6.487976 5.563051 7.767300 0.000000 4.098002 5.372168 4.898456 2.422709 4.655822 6.673089 5.732810 2.796884 5.863575 5.419403 5.104016 1.394166 4.477219 7.773081 6.623770 2.418871 6.717618 6.733651 6.090599 0.000000 4.094646 4.854403 5.385365 4.674243 2.422970 5.595039 6.659738 5.919891 2.797086 5.139921 5.477190 4.458584 1.393691 6.480305 7.771796 6.778000 2.418882 6.093693 6.790750 5.554857 0.000000 4.611152 2.796585 5.548726 5.552865 5.371460 2.418850 5.397490 5.449813 5.911137 2.418826 6.854828 6.825175 5.812370 1.396334 6.589972 6.636327 6.790067 1.395838 7.822382 7.800422 6.704622 0.000000 4.611128 5.547785 2.796614 5.372362 5.552882 5.443077 2.418968 5.820314 5.403187 6.818201 2.418700 5.905187 6.860108 6.626860 1.395863 6.711887 6.597511 7.790952 1.396304 6.784950 7.829330 7.708551 0.000000 4.611423 5.553891 5.372896 2.796677 5.545763 6.861528 5.910777 2.418784 6.815814 5.404632 5.815536 2.418924 5.439753 7.831545 6.789656 1.396279 7.787116 6.599844 6.707476 1.395884 6.622114 7.719158 7.153345 0.000000 4.611471 5.373158 5.552006 5.546944 2.796667 5.814179 6.823837 6.852501 2.418873 5.911881 5.448256 5.394326 2.418814 6.705573 7.798200 7.818486 1.395815 6.790023 6.633902 6.585253 1.396325 7.152332 7.716502 7.703676 0.000000 2.937492 2.171366 2.886980 4.589322 3.694416 1.084328 2.806778 5.035883 3.682662 3.419680 3.969597 5.726739 4.850528 2.144091 3.826582 6.422094 4.836022 3.881290 4.741332 6.974612 5.770704 3.396064 4.681838 7.272516 5.767694 0.000000 2.946161 2.834497 2.169844 3.801984 4.557285 2.760243 1.083936 3.767683 4.970596 3.888262 3.419051 5.011791 5.705065 3.753262 2.144724 4.961559 6.347910 4.642567 3.881086 5.956940 6.934893 4.586209 3.396048 5.938929 7.210431 2.550816 0.000000 2.940777 2.890886 3.704341 2.171055 4.586924 3.981047 3.692204 1.084165 5.730640 2.800346 4.861454 3.419434 5.023185 4.751811 4.846339 2.143903 6.975055 3.823209 5.782640 3.880940 6.409070 4.686288 5.779210 3.395800 7.265621 4.546197 3.191487 0.000000 2.947945 3.805616 2.838847 4.554857 2.169752 3.765685 3.898096 5.707780 1.083939 5.018248 2.757208 4.959523 3.419100 4.959411 4.651719 6.934812 2.144680 5.961986 3.752348 6.336571 3.880916 5.940275 4.591044 7.204266 3.395927 3.184093 4.467583 5.832582 0.000000 2.947753 2.169570 4.555424 2.839152 3.804321 3.418965 4.962722 2.755215 5.017610 1.083889 5.706578 3.900525 3.764317 3.880842 6.339730 3.751343 5.961736 2.144741 6.934414 4.654265 4.958679 3.395929 7.205697 4.592123 5.940057 4.325936 4.455797 2.534152 5.450209 0.000000 2.939133 4.587263 2.170998 3.698360 2.890206 5.025772 3.419411 4.858181 2.802273 5.729456 1.084157 3.680624 3.978358 6.411679 3.880861 5.777453 3.823973 6.974609 2.143912 4.834556 4.749100 7.266780 3.395764 5.770520 4.684909 4.530462 4.325850 5.290702 2.538571 5.829482 0.000000 2.945083 4.557822 3.796097 2.170005 2.833234 5.704247 5.008315 3.419134 3.884232 4.973082 3.755766 1.084032 2.762216 6.934701 5.950988 3.881033 4.638277 6.350325 4.948834 2.144652 3.753642 7.211596 5.929076 3.396024 4.583692 5.821841 5.441933 4.326037 4.450596 4.471157 3.176268 0.000000 2.938226 3.694244 4.589512 2.886393 2.171609 4.850041 5.728086 3.966113 3.419816 3.681257 5.034169 2.808725 1.084367 5.769172 6.975315 4.737157 3.881241 4.833542 6.420312 3.826610 2.143877 5.765247 7.271852 4.679155 3.395924 5.280363 5.824325 4.526484 4.326312 3.182150 4.542993 2.557083 0.000000 4.940942 3.403881 5.251926 6.345676 5.609305 2.146663 4.898314 6.458141 5.668312 3.881976 6.418138 7.609387 6.437392 1.084919 5.807870 7.780779 6.552830 3.403741 7.130212 8.755659 7.225135 2.157613 6.863598 8.831887 7.280601 2.458353 4.230576 5.702224 5.342345 4.965746 6.964006 7.831532 6.717229 0.000000 4.946717 5.223431 3.403432 5.681535 6.323354 4.902088 2.146930 5.675208 6.385194 6.345851 3.881743 6.603311 7.612297 5.785372 1.084939 6.604465 7.701147 7.045235 3.403859 7.413134 8.740223 6.799474 2.157271 7.417518 8.780538 4.291784 2.459198 5.253601 5.594916 6.879083 4.965788 6.918412 7.866397 5.919694 0.000000 4.943024 5.257159 5.616876 3.403845 6.340160 6.429529 5.675344 2.146659 7.606972 4.898678 6.447022 3.882033 6.443462 7.143093 6.561357 1.084929 8.748665 5.811574 7.236145 3.403765 7.763094 6.873300 7.290905 2.157656 8.818159 6.978047 5.347431 2.458114 7.834956 4.223516 6.727297 4.965950 5.683515 8.107643 6.912278 0.000000 4.948029 5.684797 5.228300 6.318547 3.403497 5.671850 6.355574 7.610068 2.146986 6.611288 4.903045 6.372540 3.881916 6.600863 7.055955 8.734258 1.084932 7.419790 5.788677 7.685995 3.403847 7.418913 6.807566 8.768924 2.157251 5.244277 6.889998 7.868766 2.459173 6.929374 4.285454 5.578470 4.966157 6.904455 8.000181 9.711606 0.000000 4.947899 3.403483 6.320123 5.229221 5.682854 3.881996 6.376770 4.903077 6.610167 2.146977 7.610742 6.358178 5.669491 3.403901 7.691174 5.789791 7.419121 1.084930 8.736338 7.059321 6.599136 2.157292 8.772914 6.810237 7.418073 4.966204 5.583923 4.283712 6.929264 2.459342 7.867528 6.893296 5.241127 4.303109 7.987444 5.920189 8.251686 0.000000 4.942062 6.341812 3.403935 5.612526 5.256298 6.447695 3.882163 6.446582 4.899074 7.607667 2.146719 5.664515 6.426995 7.768260 3.403760 7.233763 5.810708 8.750749 1.084914 6.549688 7.139880 8.822189 2.157638 7.283542 6.870687 5.688719 4.965987 6.731007 4.225725 7.833700 2.458291 5.332413 6.975424 8.091811 4.303111 8.021581 5.919887 9.713121 0.000000 4.946135 6.324251 5.677917 3.403511 5.221236 7.612484 6.603364 3.881816 6.341633 6.387851 5.664878 2.146938 4.900625 8.741314 7.410763 3.403833 7.039596 7.704360 6.592775 1.084940 5.781960 8.782950 7.409859 2.157304 6.794105 7.865050 6.922882 4.965864 6.874591 5.598340 5.239544 2.459060 4.293221 9.716579 8.242582 4.303149 7.980757 8.004407 6.896833 0.000000 4.941353 5.610411 6.344980 5.250166 3.403947 6.438398 7.609260 6.414138 3.881998 5.668417 6.455622 4.897055 2.146644 7.225173 8.754574 7.124514 3.403695 6.551879 7.777626 5.804375 1.084919 7.279641 8.829488 6.858131 2.157606 6.718763 7.832374 6.960281 4.965821 5.341638 5.698697 4.232450 2.458010 8.009612 9.715884 8.085161 4.303059 6.902599 8.103599 5.916787 0.000000 5.696055 3.881876 6.594455 6.598867 6.397396 3.401114 6.359698 6.415445 6.879892 3.401216 7.900137 7.867885 6.775780 2.154372 7.486260 7.537481 7.676406 2.154000 8.825835 8.801396 7.583677 1.085303 8.644366 8.656218 8.004493 4.288662 5.501400 5.606132 6.899037 4.288856 8.327780 8.267440 6.714145 2.485684 7.599920 7.682803 8.253681 2.485488 9.830137 9.785930 8.100033 0.000000 5.696047 6.593430 3.881905 6.398534 6.598793 6.408280 3.401331 6.784197 6.365486 7.860136 3.401004 6.874109 7.905945 7.527018 2.154038 7.591726 7.494269 8.790696 2.154343 7.671422 8.833566 8.644258 1.085303 8.006013 8.653096 5.601587 4.288910 6.728724 5.506010 8.260823 4.288428 6.887799 8.333467 7.671951 2.485463 8.112524 7.608549 9.774413 2.485735 8.244413 9.838427 9.541025 0.000000 5.696358 6.599901 6.399164 3.881980 6.591250 7.907564 6.880104 3.401089 7.857495 6.367062 6.779261 3.401321 6.404627 8.836114 7.676664 2.154344 8.786351 7.496903 7.587065 2.154088 7.521637 8.656148 8.006161 1.085316 8.638680 8.334305 6.898309 4.288440 8.259218 5.507188 6.719658 4.288893 5.598601 9.841223 8.253002 2.485787 9.769849 7.611598 8.104524 2.485545 7.665643 9.554515 8.795819 0.000000 5.696396 6.399463 6.597890 6.592473 3.881954 6.778129 7.866375 7.897499 3.401288 6.881061 6.413642 6.356152 3.401054 7.585301 8.798836 8.821346 2.154034 7.676895 7.534629 7.480820 2.154326 8.005126 8.653110 8.638695 1.085300 6.717146 8.266168 8.326434 4.288849 6.899116 5.604536 5.498565 4.288430 8.101733 9.783136 9.825454 2.485519 8.253308 7.679647 7.593628 2.485620 8.794209 9.550892 9.534438 0.000000 0.1988237 0.1894672 0.1891139 1 -1267.83579485 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 3.41D+02 5.65D+00. AX will form 72 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 4.36D+01 8.53D-01. 135 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 2.87D-01 4.40D-02. 135 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.13D-03 2.63D-03. 135 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 1.11D-06 9.89D-05. 99 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 8.68D-10 2.11D-06. 13 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 7.62D-13 7.75D-08. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 7.26D-16 2.96D-09. 2 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 6.18D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 792 with 138 vectors. Isotropic polarizability for W= 0.000000 355.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.01138 1.01311 1.02729 1.03095 1.03421 1.03487 1.07417 1.10009 1.10022 1.10621 1.10648 1.12821 1.14379 1.14418 1.14703 1.15372 1.15503 1.15971 1.20685 1.22466 1.22904 1.23017 1.23070 1.24067 1.24073 1.26627 1.31958 1.31976 1.32240 1.32292 1.35465 1.35752 1.35910 1.35948 1.35954 1.37713 1.38247 1.38359 1.38374 1.39262 1.39306 1.39566 1.39602 1.39681 1.41066 1.41845 1.43217 1.43281 1.43523 1.43905 1.45151 1.46458 1.55435 1.56234 1.56301 1.59209 1.59313 1.64521 1.73894 1.73897 1.74828 1.75258 1.76587 1.76667 1.78453 1.78486 1.79277 1.80496 1.80499 1.80601 1.83795 1.85659 1.85795 1.86004 1.90342 1.91097 1.91125 1.91152 1.91764 1.92530 1.92863 1.92875 1.94723 1.94732 1.95617 1.97165 1.97213 1.97789 1.97794 1.97890 1.98143 1.98467 2.00328 2.00400 2.02222 2.03124 2.03486 2.03609 2.04674 2.04694 2.05360 2.05953 2.07020 2.07101 2.08770 2.09473 2.11372 2.11992 2.12134 2.14019 2.25358 2.25571 2.25732 2.25733 2.27790 2.27938 2.27948 2.28556 2.31592 2.34267 2.35190 2.35219 2.35238 2.35633 2.36621 2.36648 2.36835 2.37066 2.37195 2.37202 2.39355 2.39742 2.40051 2.40056 2.42606 2.42645 2.43013 2.43961 2.44966 2.46042 2.47108 2.47125 2.48436 2.48616 2.48642 2.49609 2.50292 2.50441 2.50453 2.50905 2.51556 2.51884 2.52013 2.52498 2.52543 2.56310 2.57572 2.57598 2.57972 2.58013 2.59737 2.59799 2.59835 2.61468 2.61525 2.62058 2.64176 2.64250 2.64313 2.69420 2.71752 2.71970 2.71979 2.72433 2.74393 2.75330 2.75352 2.77821 2.78975 2.79069 2.82166 2.82184 2.92936 2.92952 2.95306 2.95410 3.03524 3.03998 3.05159 3.05197 3.15036 3.16163 3.18102 3.18164 3.22562 3.22742 3.22746 3.22747 3.23425 3.23431 3.24852 3.24982 3.31127 3.31418 3.31433 3.32609 3.36455 3.39517 3.40322 3.40333 3.48459 3.48666 3.48685 3.50754 3.57887 3.85634 3.85646 3.85986 3.86680 4.11342 4.11342 4.11644 4.11697 4.14773 4.15075 4.15080 4.15131 4.21164 4.21216 4.23743 4.34292 4.36247 4.40728 4.41761 4.41864 4.42675 4.44107 4.47977 4.48039 4.76544 4.76696 4.80587 4.80637 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 P C C C 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 0.746066 -0.138954 -0.138497 -0.138634 -0.139021 -0.094581 -0.092951 -0.094553 -0.093118 -0.093048 -0.094667 -0.093226 -0.094530 -0.092779 -0.092658 -0.092831 -0.092626 -0.092735 -0.092858 -0.092661 -0.092762 -0.080292 -0.080328 -0.080305 -0.080279 0.135991 0.134327 0.135793 0.134386 0.134398 0.135698 0.134370 0.135916 0.128659 0.128524 0.128669 0.128522 0.128537 0.128674 0.128541 0.128681 0.128283 0.128296 0.128281 0.128284 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P C C C C C C C C C C C C C C C C C C C C C C C C 0.746066 -0.138954 -0.138497 -0.138634 -0.139021 0.041409 0.041376 0.041240 0.041268 0.041350 0.041031 0.041144 0.041385 0.035880 0.035866 0.035839 0.035896 0.035802 0.035816 0.035880 0.035918 0.047991 0.047967 0.047976 0.048005 1.00000 302.029 10.957 380.933 -2.426 0.041 382.433 340.563 15.386 451.657 -3.414 -0.082 453.785 -7.0198 -0.0020 -0.0020 -0.0019 4.5651 9.5494 26.4885 48.1663 50.3942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2034 48.1613 50.3552 52.1183 77.6218 81.9173 87.1268 94.6779 104.6576 187.9040 189.2636 212.0914 246.9104 250.8226 257.1699 264.4860 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