Gaussian 16 GINC-MILES GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 30-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (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 303.1839031999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;8;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1154,2.6499,-.4619;2.9252,2.2611,-.3533;5.2271,1.3101,.4885;5.6093,-.8127,-.2713;-3.015,.1116,.001;-5.7757,-.5684,.2563;1.4852,-1.4794,.3311;-.7903,-.6745,.1646;-3.4879,-1.2155,-.4156;-3.8552,.8073,.982;-4.9642,-1.1588,-.807;-5.3188,.7905,.5417;-1.6383,.3609,-.0341;.5479,-.4328,.13;1.0289,.8663,-.1075;-1.234,1.6599,-.2722;.1283,1.9148,-.309;.9319,-2.8059,.5722;2.4891,1.1357,-.1465;2.8389,-1.2162,.292;3.3955,-.0191,.0741;.7323,-3.5675,-.7219;4.8551,.0828,.0667;-5.6019,-1.1128,1.0891;-2.9243,-1.4637,-1.315;-3.4117,-1.8496,.4677;-3.7865,.223,1.8996;-3.526,1.8463,.9716;-5.3113,-2.1876,-.9026;-5.0469,-.475,-1.6518;-5.375,1.3229,-.4078;-5.9139,1.1263,1.3909;.487,2.9273,-.4941;1.69,-3.341,1.1441;-.0565,-2.6387,1.0001;3.5391,-2.0366,.4491;.7632,-4.6385,-.5216;-.2345,-3.306,-1.152;1.5246,-3.306,-1.4233; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 9 10 13 11 12 24 14 18 20 13 14 11 25 26 12 27 28 29 30 31 32 16 15 17 19 17 33 22 34 35 21 21 36 23 37 38 39 1.339 1.2245 1.35 1.2186 1.4691 1.4671 1.3995 1.4621 1.4618 1.01 1.4193 1.4574 1.3796 1.353 1.3603 1.5284 1.09 1.09 1.5285 1.09 1.09 1.09 1.09 1.09 1.09 1.3811 1.4055 1.3968 1.4854 1.3864 1.09 1.5148 1.09 1.09 1.4845 1.338 1.09 1.4632 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 10 11 11 12 14 14 18 13 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 9 9 29 6 6 6 10 10 31 5 5 8 7 7 8 14 14 17 1 1 13 15 15 16 7 7 7 22 22 34 2 2 15 7 7 21 19 19 20 18 18 18 37 37 38 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 24 24 24 11 11 11 24 24 24 18 18 20 20 14 14 14 20 20 20 14 14 18 18 14 14 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 8 8 7 7 8 8 14 14 19 19 14 14 17 17 1 1 13 13 7 7 7 34 34 34 35 35 35 2 2 15 15 7 7 36 36 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 20 20 20 20 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 11 25 26 11 25 26 12 27 28 12 27 28 8 16 8 16 9 29 30 9 29 30 10 31 32 10 31 32 8 15 8 15 22 34 35 22 34 35 21 36 21 36 5 16 7 15 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 1 17 1 17 17 19 17 19 16 33 16 33 2 21 2 21 15 33 15 33 37 38 39 37 38 39 37 38 39 20 23 20 23 19 23 19 23 3 4 3 4 49.2189 165.0235 -66.5857 -159.1509 -43.3463 85.0445 -49.1621 66.6628 -164.987 159.7048 -84.4703 43.8798 -29.9718 149.9984 120.4914 -59.5384 59.5629 175.5407 -56.415 -55.7616 60.2162 -171.7396 -59.5189 56.4698 -175.5075 55.8102 171.7989 -60.1783 0.0224 -179.959 179.9701 -0.0113 90.0047 -154.0649 -25.9253 -89.9411 25.9892 154.1289 0.0187 -179.981 179.9626 -0.0372 179.9718 0.0037 -179.9831 -0.0021 -53.3969 -168.3885 61.5952 -168.3251 76.6832 -53.3331 61.5316 -53.46 176.5237 53.3263 -61.6692 168.3217 -61.589 -176.5845 53.4064 168.2415 53.246 -76.7631 0.0725 -179.9751 -179.9591 -0.0067 179.9852 -0.01 0.0038 -179.9915 -0.0068 179.9933 179.9885 -0.0114 179.9352 0.0243 -0.06 -179.9709 179.9611 -0.039 0.008 -179.9921 154.5095 -85.4903 34.5094 39.4395 159.4398 -80.5605 -90.4208 29.5795 149.5792 -179.9286 0.1164 -0.0178 -179.9728 -0.0032 179.9542 179.9966 -0.046 29.9679 -150.0439 -149.9868 30.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00252 0.00307 0.00375 0.00675 0.00777 0.01087 0.01260 0.01354 0.01572 0.01667 0.01719 0.01812 0.02129 0.02197 0.02225 0.02278 0.02463 0.02666 0.02761 0.02819 0.02985 0.03076 0.04251 0.04305 0.04422 0.04591 0.04681 0.05301 0.05430 0.05591 0.05661 0.05786 0.05853 0.06095 0.07333 0.08713 0.08977 0.09106 0.09351 0.09477 0.09662 0.09724 0.11930 0.12406 0.12795 0.12885 0.15732 0.15958 0.15982 0.16003 0.16085 0.16175 0.16834 0.21283 0.21769 0.22026 0.23288 0.23325 0.23742 0.24704 0.24851 0.24967 0.25077 0.25402 0.26239 0.26943 0.28199 0.28612 0.29701 0.30711 0.31526 0.31581 0.33284 0.33728 0.34604 0.34675 0.34717 0.34774 0.34789 0.34804 0.34810 0.34812 0.34813 0.34813 0.34814 0.34820 0.34847 0.34853 0.34934 0.35552 0.36102 0.36474 0.37349 0.40056 0.40788 0.43891 0.44400 0.44617 0.45793 0.45983 0.47827 0.47876 0.52389 0.55264 0.56669 0.58233 0.60121 0.62824 0.91520 0.93571 -1.91187578e-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 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 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 2.56913 2.35277 2.37389 2.39093 2.77509 2.78947 2.61380 2.77264 2.77153 1.92729 2.62138 2.78752 2.58054 2.52509 2.53909 2.90003 2.06086 2.08373 2.89626 2.08441 2.05442 2.06894 2.07426 2.07416 2.06881 2.69700 2.66023 2.66025 2.79686 2.58327 2.04895 2.88821 2.06410 2.05993 2.76171 2.58989 2.04854 2.91789 2.06818 2.06561 2.06781 1.96189 2.05874 2.09961 1.92684 1.89564 1.89449 2.11250 2.07655 2.09359 2.09612 1.91568 1.89887 1.92859 1.92617 1.92085 1.87322 1.92290 1.90404 1.91996 1.90898 1.92407 1.88332 1.99651 1.90291 1.88300 1.90408 1.89752 1.87619 1.98642 1.88676 1.90422 1.89943 1.90576 1.87826 2.06961 2.13332 2.07853 2.04928 2.06878 2.16499 2.02262 2.15485 2.10553 2.09417 2.07844 2.10989 2.09294 2.08015 2.10968 1.96800 1.86314 1.87859 1.93183 1.93091 1.88807 2.08592 2.20809 1.98906 2.20758 2.02051 2.05509 2.06838 2.19207 2.02259 1.91532 1.93510 1.93835 1.89014 1.88859 1.89505 2.21503 2.05424 2.01355 0.96506 3.07431 -1.15653 -2.75617 -0.64692 1.40543 -0.97212 1.12369 -3.09683 2.76427 -1.42311 0.63956 -0.10917 2.96867 2.40573 -0.79961 0.90329 3.04020 -1.21043 -1.17195 0.96496 2.99751 -0.90095 1.21137 -3.03404 1.17500 -2.99588 -0.95810 0.07034 -3.08845 -3.10651 0.01789 1.47071 -2.68746 -0.66379 -1.63529 0.48973 2.51340 0.00406 -3.14126 3.11079 -0.03453 3.10493 0.02505 -3.13992 0.01990 -0.93946 -3.07574 1.16623 -3.03216 1.11475 -0.92646 1.18676 -0.94952 -2.99073 0.94169 -1.16352 3.07394 -1.15112 3.02684 0.98112 3.06396 0.95875 -1.08698 -0.02464 -3.12618 3.05289 -0.04865 3.11951 -0.00173 -0.04050 3.12145 0.01558 -3.09488 3.13743 0.02697 3.09324 -0.03287 -0.02706 3.13001 -3.07501 0.03492 0.02688 3.13681 3.12840 -1.06753 1.04103 1.04270 3.12996 -1.04467 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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 -0.00001 -0.00001 -0.00001 -0.00001 2.56913 2.35277 2.37389 2.39093 2.77509 2.78947 2.61380 2.77264 2.77153 1.92729 2.62138 2.78752 2.58054 2.52509 2.53909 2.90003 2.06086 2.08373 2.89626 2.08441 2.05442 2.06894 2.07426 2.07416 2.06881 2.69700 2.66023 2.66025 2.79686 2.58327 2.04895 2.88821 2.06410 2.05993 2.76171 2.58989 2.04854 2.91789 2.06818 2.06561 2.06781 1.96189 2.05874 2.09961 1.92684 1.89564 1.89449 2.11250 2.07655 2.09359 2.09612 1.91568 1.89887 1.92859 1.92617 1.92085 1.87322 1.92290 1.90404 1.91996 1.90898 1.92406 1.88332 1.99651 1.90291 1.88300 1.90408 1.89752 1.87619 1.98642 1.88676 1.90422 1.89943 1.90576 1.87826 2.06961 2.13332 2.07853 2.04928 2.06878 2.16499 2.02262 2.15485 2.10553 2.09417 2.07844 2.10989 2.09294 2.08015 2.10967 1.96800 1.86314 1.87859 1.93183 1.93091 1.88807 2.08592 2.20809 1.98906 2.20758 2.02051 2.05509 2.06838 2.19208 2.02259 1.91532 1.93510 1.93835 1.89014 1.88859 1.89505 2.21502 2.05424 2.01355 0.96506 3.07431 -1.15653 -2.75618 -0.64692 1.40543 -0.97212 1.12369 -3.09683 2.76427 -1.42311 0.63956 -0.10917 2.96867 2.40572 -0.79962 0.90329 3.04020 -1.21043 -1.17195 0.96496 2.99751 -0.90095 1.21137 -3.03404 1.17500 -2.99588 -0.95810 0.07034 -3.08845 -3.10651 0.01789 1.47072 -2.68745 -0.66379 -1.63528 0.48974 2.51340 0.00406 -3.14126 3.11079 -0.03453 3.10493 0.02505 -3.13992 0.01990 -0.93946 -3.07574 1.16623 -3.03216 1.11475 -0.92646 1.18676 -0.94952 -2.99073 0.94169 -1.16353 3.07394 -1.15112 3.02684 0.98112 3.06396 0.95874 -1.08698 -0.02464 -3.12618 3.05289 -0.04865 3.11951 -0.00173 -0.04050 3.12145 0.01558 -3.09488 3.13743 0.02697 3.09324 -0.03287 -0.02706 3.13001 -3.07501 0.03491 0.02688 3.13681 3.12840 -1.06753 1.04103 1.04270 3.12996 -1.04467 -1.04996 1.03729 -3.13734 -3.07304 0.08751 0.05179 -3.07084 -0.04145 3.08300 3.10393 -0.05479 0.26536 -2.90344 -2.85772 0.25667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000030 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.338537e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 9 10 13 11 12 24 14 18 20 13 14 11 25 26 12 27 28 29 30 31 32 16 15 17 19 17 33 22 34 35 21 21 36 23 37 38 39 1.3595 1.245 1.2562 1.2652 1.4685 1.4761 1.3832 1.4672 1.4666 1.0199 1.3872 1.4751 1.3656 1.3362 1.3436 1.5346 1.0906 1.1027 1.5326 1.103 1.0872 1.0948 1.0976 1.0976 1.0948 1.4272 1.4077 1.4077 1.48 1.367 1.0843 1.5284 1.0923 1.0901 1.4614 1.3705 1.084 1.5441 1.0944 1.0931 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 11 11 12 14 14 18 13 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 9 9 29 6 6 6 10 10 31 5 5 8 7 7 8 14 14 17 1 1 13 15 15 16 7 7 7 22 22 34 2 2 15 7 7 21 19 19 20 18 18 18 37 37 38 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 10 13 13 12 24 24 18 20 20 14 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 8 16 16 8 15 15 17 19 19 13 17 17 16 33 33 22 34 35 34 35 35 15 21 21 21 36 36 20 23 23 37 38 39 38 39 39 4 21 21 112.408 117.9574 120.2987 110.3999 108.6121 108.5461 121.0374 118.9777 119.954 120.099 109.7606 108.7973 110.5002 110.3612 110.0564 107.3278 110.1741 109.0934 110.0057 109.3766 110.2408 107.9062 114.3914 109.0287 107.8882 109.0956 108.7198 107.4976 113.8136 108.1031 109.1038 108.8294 109.1922 107.6166 118.5798 122.2303 119.0909 117.4148 118.5324 124.0448 115.8874 123.464 120.6382 119.9869 119.0861 120.8879 119.9164 119.1837 120.8755 112.7578 106.7498 107.6351 110.6854 110.6328 108.1786 119.5143 126.5143 113.9646 126.4849 115.7666 117.7482 118.5095 125.5966 115.8857 109.7398 110.8731 111.0591 108.2969 108.2084 108.5785 126.9116 117.6995 115.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 24 24 24 11 11 11 24 24 24 18 18 20 20 14 14 14 20 20 20 14 14 18 18 14 14 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 8 8 7 7 8 8 14 14 19 19 14 14 17 17 1 1 13 13 7 7 7 34 34 34 35 35 35 2 2 15 15 7 7 36 36 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 20 20 20 20 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 11 25 26 11 25 26 12 27 28 12 27 28 8 16 8 16 9 29 30 9 29 30 10 31 32 10 31 32 8 15 8 15 22 34 35 22 34 35 21 36 21 36 5 16 7 15 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 1 17 1 17 17 19 17 19 16 33 16 33 2 21 2 21 15 33 15 33 37 38 39 37 38 39 37 38 39 20 23 20 23 19 23 19 23 3 4 3 55.2936 176.1452 -66.2641 -157.9171 -37.0656 80.5251 -55.6984 64.3824 -177.4352 158.3808 -81.5384 36.644 -6.255 170.0925 137.838 -45.8145 51.7549 174.1908 -69.3527 -67.1477 55.2882 171.7447 -51.6204 69.4061 -173.8378 67.3223 -171.6511 -54.895 4.03 -176.9549 -177.99 1.0251 84.2655 -153.9798 -38.0326 -93.695 28.0597 144.0069 0.2327 -179.981 178.2351 -1.9786 177.8994 1.435 -179.9041 1.1402 -53.8272 -176.2267 66.8203 -173.7298 63.8708 -53.0822 67.9962 -54.4033 -171.3563 53.9551 -66.6651 176.1236 -65.9545 173.4254 56.2141 175.5522 54.9321 -62.2792 -1.4119 -179.1167 174.9176 -2.7873 178.7345 -0.0991 -2.3207 178.8457 0.8927 -177.3236 179.7618 1.5455 177.2298 -1.8831 -1.5506 179.3365 -176.1851 2.0005 1.5401 179.7257 179.2443 -61.1649 59.6464 59.7425 179.3333 -59.8554 -60.1585 59.4323 -179.7564 -176.0721 5.0142 2.9673 -175.9463 -2.3751 176.643 177.8423 -3.1395 15.2045 -166.3544 -163.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.1839031999998 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-76.1459678,34.4081799,41.737788,-12.5275041,-10.0744291,-0.0237803 C01 [X(C15H16F1N4O3)] -11.6051777 -2.9733067 0.4050205 -0.000002693 -0.000001936 -0.000008655 -0.000002269 0.000003377 -0.000002143 -0.000002008 0.000006982 0.000003740 0.000000465 0.000006216 0.000008779 -0.000000595 -0.000001980 -0.000003792 0.000000361 -0.000004184 -0.000005355 0.000001062 0.000002621 0.000004709 0.000000025 0.000000393 0.000000354 0.000000967 -0.000002342 -0.000001002 -0.000002050 -0.000001094 -0.000006786 0.000001092 -0.000004725 -0.000002283 -0.000001757 -0.000004057 -0.000008050 -0.000001049 -0.000000650 -0.000003008 -0.000000466 0.000001463 0.000001350 -0.000001207 0.000001775 -0.000000995 -0.000001881 -0.000000836 -0.000005351 -0.000002031 0.000000578 -0.000004434 0.000001880 0.000002386 0.000007341 -0.000001666 0.000002544 0.000000174 0.000000127 0.000003801 0.000005807 -0.000000781 0.000004310 0.000003728 0.000004010 -0.000001089 0.000008247 -0.000000563 0.000005875 0.000005515 -0.000000927 -0.000002185 -0.000004759 0.000002018 -0.000003099 0.000000977 -0.000000026 0.000000003 -0.000000003 -0.000003241 0.000001284 -0.000006029 -0.000003203 -0.000000958 -0.000008814 0.000002514 -0.000005038 -0.000000376 0.000002504 -0.000007306 -0.000003101 -0.000000660 -0.000005997 -0.000009024 -0.000002693 -0.000002917 -0.000010107 -0.000002968 0.000000541 -0.000006291 0.000001764 0.000004269 0.000009406 0.000001132 0.000002834 0.000006114 0.000001114 0.000004761 0.000008391 0.000004844 -0.000001112 0.000010170 0.000004110 -0.000002969 0.000006147 0.000004741 -0.000001537 0.000009409 303.1839031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;8;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0475,2.7476,-.3827;2.9593,2.3884,-.2474;5.5056,1.1114,.4381;5.465,-1.1184,.1003;-2.9951,.1002,.0476;-5.8054,-.6387,.208;1.4192,-1.4129,.2228;-.7643,-.5925,.1505;-3.3806,-1.3167,.0395;-3.9426,.9369,.81;-4.8129,-1.4618,-.4922;-5.3633,.7586,.2635;-1.646,.4053,.0383;.5537,-.3355,.1026;1.1006,.9538,-.0396;-1.1676,1.7347,-.1629;.1727,2.0025,-.1847;.9075,-2.7938,.3076;2.5554,1.2248,-.0661;2.7654,-1.1835,.2201;3.3843,.0345,.1128;.63,-3.4069,-1.0646;4.9247,.0196,.218;-5.902,-.9865,1.1619;-2.6834,-1.867,-.5932;-3.3091,-1.7422,1.0543;-3.9178,.6349,1.8706;-3.6459,1.9812,.7528;-5.1132,-2.5128,-.4304;-4.8257,-1.1766,-1.5521;-5.4061,1.1705,-.7529;-6.0615,1.331,.8827;.536,3.0119,-.342;1.6595,-3.3756,.8453;-.0009,-2.7729,.9098;3.3932,-2.0619,.3166;.2666,-4.4322,-.9447;-.1308,-2.8336,-1.6006;1.5386,-3.4352,-1.6737; Gaussian 16 GINC-MILES GMALLOCI 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 0 303.1839031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;5;6;7;8;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0475,2.7476,-.3827;2.9593,2.3884,-.2474;5.5056,1.1114,.4381;5.465,-1.1184,.1003;-2.9951,.1002,.0476;-5.8054,-.6387,.208;1.4192,-1.4129,.2228;-.7643,-.5925,.1505;-3.3806,-1.3167,.0395;-3.9426,.9369,.81;-4.8129,-1.4618,-.4922;-5.3633,.7586,.2635;-1.646,.4053,.0383;.5537,-.3355,.1026;1.1006,.9538,-.0396;-1.1676,1.7347,-.1629;.1727,2.0025,-.1847;.9075,-2.7938,.3076;2.5554,1.2248,-.0661;2.7654,-1.1835,.2201;3.3843,.0345,.1128;.63,-3.4069,-1.0646;4.9247,.0196,.218;-5.902,-.9865,1.1619;-2.6834,-1.867,-.5932;-3.3091,-1.7422,1.0543;-3.9178,.6349,1.8706;-3.6459,1.9812,.7528;-5.1132,-2.5128,-.4304;-4.8257,-1.1766,-1.5521;-5.4061,1.1705,-.7529;-6.0615,1.331,.8827;.536,3.0119,-.342;1.6595,-3.3756,.8453;-.0009,-2.7729,.9098;3.3932,-2.0619,.3166;.2666,-4.4322,-.9447;-.1308,-2.8336,-1.6006;1.5386,-3.4352,-1.6737; NEW-compound opt 6-31G** 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 9 10 13 11 12 24 14 18 20 13 14 11 25 26 12 27 28 29 30 31 32 16 15 17 19 17 33 22 34 35 21 21 36 23 37 38 39 1.3595 1.245 1.2562 1.2652 1.4685 1.4761 1.3832 1.4672 1.4666 1.0199 1.3872 1.4751 1.3656 1.3362 1.3436 1.5346 1.0906 1.1027 1.5326 1.103 1.0872 1.0948 1.0976 1.0976 1.0948 1.4272 1.4077 1.4077 1.48 1.367 1.0843 1.5284 1.0923 1.0901 1.4614 1.3705 1.084 1.5441 1.0944 1.0931 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 11 11 12 14 14 18 13 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 9 9 29 6 6 6 10 10 31 5 5 8 7 7 8 14 14 17 1 1 13 15 15 16 7 7 7 22 22 34 2 2 15 7 7 21 19 19 20 18 18 18 37 37 38 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 10 13 13 12 24 24 18 20 20 14 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 8 16 16 8 15 15 17 19 19 13 17 17 16 33 33 22 34 35 34 35 35 15 21 21 21 36 36 20 23 23 37 38 39 38 39 39 4 21 21 112.408 117.9574 120.2987 110.3999 108.6121 108.5461 121.0374 118.9777 119.954 120.099 109.7606 108.7973 110.5002 110.3612 110.0564 107.3278 110.1741 109.0934 110.0057 109.3766 110.2408 107.9062 114.3914 109.0287 107.8882 109.0956 108.7198 107.4976 113.8136 108.1031 109.1038 108.8294 109.1922 107.6166 118.5798 122.2303 119.0909 117.4148 118.5324 124.0448 115.8874 123.464 120.6382 119.9869 119.0861 120.8879 119.9164 119.1837 120.8755 112.7578 106.7498 107.6351 110.6854 110.6328 108.1786 119.5143 126.5143 113.9646 126.4849 115.7666 117.7482 118.5095 125.5966 115.8857 109.7398 110.8731 111.0591 108.2969 108.2084 108.5785 126.9116 117.6995 115.3677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 24 24 24 11 11 11 24 24 24 18 18 20 20 14 14 14 20 20 20 14 14 18 18 14 14 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 8 8 7 7 8 8 14 14 19 19 14 14 17 17 1 1 13 13 7 7 7 34 34 34 35 35 35 2 2 15 15 7 7 36 36 19 19 20 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 20 20 20 20 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 11 25 26 11 25 26 12 27 28 12 27 28 8 16 8 16 9 29 30 9 29 30 10 31 32 10 31 32 8 15 8 15 22 34 35 22 34 35 21 36 21 36 5 16 7 15 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 1 17 1 17 17 19 17 19 16 33 16 33 2 21 2 21 15 33 15 33 37 38 39 37 38 39 37 38 39 20 23 20 23 19 23 19 23 3 4 3 4 55.2936 176.1452 -66.2641 -157.9171 -37.0656 80.5251 -55.6984 64.3824 -177.4352 158.3808 -81.5384 36.644 -6.255 170.0925 137.838 -45.8145 51.7549 174.1908 -69.3527 -67.1477 55.2882 171.7447 -51.6204 69.4061 -173.8378 67.3223 -171.6511 -54.895 4.03 -176.9549 -177.99 1.0251 84.2655 -153.9798 -38.0326 -93.695 28.0597 144.0069 0.2327 -179.981 178.2351 -1.9786 177.8994 1.435 -179.9041 1.1402 -53.8272 -176.2267 66.8203 -173.7298 63.8708 -53.0822 67.9962 -54.4033 -171.3563 53.9551 -66.6651 176.1236 -65.9545 173.4254 56.2141 175.5522 54.9321 -62.2792 -1.4119 -179.1167 174.9176 -2.7873 178.7345 -0.0991 -2.3207 178.8457 0.8927 -177.3236 179.7618 1.5455 177.2298 -1.8831 -1.5506 179.3365 -176.1851 2.0005 1.5401 179.7257 179.2443 -61.1649 59.6464 59.7425 179.3333 -59.8554 -60.1585 59.4323 -179.7564 -176.0721 5.0142 2.9673 -175.9463 -2.3751 176.643 177.8423 -3.1395 15.2045 -166.3544 -163.7344 14.7067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00258 0.00306 0.00361 0.00492 0.00573 0.00775 0.00785 0.00853 0.01120 0.01403 0.01494 0.01584 0.01952 0.02044 0.02071 0.02091 0.02457 0.02482 0.02635 0.02691 0.03192 0.03728 0.04164 0.04287 0.04300 0.04389 0.04445 0.04464 0.04496 0.04604 0.04740 0.04910 0.05925 0.06057 0.07100 0.07342 0.08063 0.08308 0.08408 0.08868 0.08926 0.09439 0.10005 0.10535 0.11766 0.11867 0.12018 0.12135 0.12437 0.13357 0.16076 0.16253 0.17191 0.18142 0.18425 0.18927 0.19878 0.20108 0.20341 0.20730 0.20847 0.21343 0.21788 0.22233 0.22736 0.23917 0.24017 0.24445 0.25791 0.26949 0.27560 0.27810 0.28702 0.28976 0.30978 0.31140 0.31471 0.32578 0.32710 0.33006 0.33313 0.33468 0.33931 0.34105 0.34275 0.34436 0.34730 0.34779 0.35012 0.35430 0.35517 0.35807 0.36330 0.36799 0.37880 0.38261 0.39093 0.40363 0.41535 0.43426 0.43487 0.44974 0.49865 0.51387 0.53446 0.55569 0.56888 0.57790 0.72807 0.75132 Angle between quadratic step and forces= 73.96 degrees. 1 2 0.00000359 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 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 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 2.56913 2.35277 2.37389 2.39093 2.77509 2.78947 2.61380 2.77264 2.77153 1.92729 2.62138 2.78752 2.58054 2.52509 2.53909 2.90003 2.06086 2.08373 2.89626 2.08441 2.05442 2.06894 2.07426 2.07416 2.06881 2.69700 2.66023 2.66025 2.79686 2.58327 2.04895 2.88821 2.06410 2.05993 2.76171 2.58989 2.04854 2.91789 2.06818 2.06561 2.06781 1.96189 2.05874 2.09961 1.92684 1.89564 1.89449 2.11250 2.07655 2.09359 2.09612 1.91568 1.89887 1.92859 1.92617 1.92085 1.87322 1.92290 1.90404 1.91996 1.90898 1.92407 1.88332 1.99651 1.90291 1.88300 1.90408 1.89752 1.87619 1.98642 1.88676 1.90422 1.89943 1.90576 1.87826 2.06961 2.13332 2.07853 2.04928 2.06878 2.16499 2.02262 2.15485 2.10553 2.09417 2.07844 2.10989 2.09294 2.08015 2.10968 1.96800 1.86314 1.87859 1.93183 1.93091 1.88807 2.08592 2.20809 1.98906 2.20758 2.02051 2.05509 2.06838 2.19207 2.02259 1.91532 1.93510 1.93835 1.89014 1.88859 1.89505 2.21503 2.05424 2.01355 0.96506 3.07431 -1.15653 -2.75617 -0.64692 1.40543 -0.97212 1.12369 -3.09683 2.76427 -1.42311 0.63956 -0.10917 2.96867 2.40573 -0.79961 0.90329 3.04020 -1.21043 -1.17195 0.96496 2.99751 -0.90095 1.21137 -3.03404 1.17500 -2.99588 -0.95810 0.07034 -3.08845 -3.10651 0.01789 1.47071 -2.68746 -0.66379 -1.63529 0.48973 2.51340 0.00406 -3.14126 3.11079 -0.03453 3.10493 0.02505 -3.13992 0.01990 -0.93946 -3.07574 1.16623 -3.03216 1.11475 -0.92646 1.18676 -0.94952 -2.99073 0.94169 -1.16352 3.07394 -1.15112 3.02684 0.98112 3.06396 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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 -0.00001 -0.00001 2.56913 2.35277 2.37389 2.39093 2.77509 2.78947 2.61380 2.77264 2.77153 1.92729 2.62138 2.78752 2.58054 2.52510 2.53909 2.90003 2.06086 2.08373 2.89626 2.08441 2.05442 2.06894 2.07426 2.07416 2.06881 2.69700 2.66023 2.66025 2.79686 2.58327 2.04895 2.88821 2.06410 2.05993 2.76171 2.58989 2.04854 2.91789 2.06818 2.06561 2.06781 1.96189 2.05874 2.09961 1.92684 1.89564 1.89449 2.11250 2.07655 2.09359 2.09612 1.91568 1.89887 1.92859 1.92617 1.92085 1.87322 1.92290 1.90404 1.91996 1.90898 1.92406 1.88332 1.99651 1.90291 1.88300 1.90408 1.89752 1.87619 1.98642 1.88676 1.90422 1.89943 1.90576 1.87826 2.06961 2.13332 2.07853 2.04928 2.06878 2.16499 2.02262 2.15485 2.10553 2.09417 2.07844 2.10989 2.09294 2.08015 2.10967 1.96800 1.86313 1.87859 1.93183 1.93091 1.88807 2.08592 2.20809 1.98906 2.20758 2.02051 2.05509 2.06838 2.19207 2.02259 1.91532 1.93510 1.93835 1.89014 1.88859 1.89505 2.21503 2.05424 2.01355 0.96505 3.07431 -1.15653 -2.75618 -0.64692 1.40542 -0.97212 1.12369 -3.09683 2.76427 -1.42311 0.63956 -0.10917 2.96867 2.40573 -0.79962 0.90329 3.04020 -1.21043 -1.17195 0.96496 2.99751 -0.90095 1.21136 -3.03404 1.17500 -2.99587 -0.95810 0.07034 -3.08845 -3.10651 0.01789 1.47071 -2.68745 -0.66379 -1.63528 0.48974 2.51340 0.00406 -3.14126 3.11079 -0.03453 3.10493 0.02505 -3.13992 0.01990 -0.93946 -3.07574 1.16623 -3.03216 1.11475 -0.92646 1.18676 -0.94952 -2.99073 0.94169 -1.16353 3.07394 -1.15112 3.02684 0.98112 3.06396 0.95874 -1.08698 -0.02464 -3.12618 3.05289 -0.04865 3.11951 -0.00173 -0.04050 3.12145 0.01558 -3.09488 3.13743 0.02697 3.09324 -0.03287 -0.02706 3.13001 -3.07501 0.03491 0.02688 3.13681 3.12840 -1.06753 1.04103 1.04270 3.12996 -1.04467 -1.04996 1.03729 -3.13734 -3.07304 0.08752 0.05179 -3.07084 -0.04145 3.08300 3.10393 -0.05480 0.26536 -2.90344 -2.85771 0.25668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.501790e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 23 9 10 13 11 12 24 14 18 20 13 14 11 25 26 12 27 28 29 30 31 32 16 15 17 19 17 33 22 34 35 21 21 36 23 37 38 39 1.3595 1.245 1.2562 1.2652 1.4685 1.4761 1.3832 1.4672 1.4666 1.0199 1.3872 1.4751 1.3656 1.3362 1.3436 1.5346 1.0906 1.1027 1.5326 1.103 1.0872 1.0948 1.0976 1.0976 1.0948 1.4272 1.4077 1.4077 1.48 1.367 1.0843 1.5284 1.0923 1.0901 1.4614 1.3705 1.084 1.5441 1.0944 1.0931 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 11 11 12 14 14 18 13 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 9 9 29 6 6 6 10 10 31 5 5 8 7 7 8 14 14 17 1 1 13 15 15 16 7 7 7 22 22 34 2 2 15 7 7 21 19 19 20 18 18 18 37 37 38 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 10 13 13 12 24 24 18 20 20 14 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 8 16 16 8 15 15 17 19 19 13 17 17 16 33 33 22 34 35 34 35 35 15 21 21 21 36 36 20 23 23 37 38 39 38 39 39 4 21 21 112.408 117.9574 120.2987 110.3999 108.6121 108.5461 121.0374 118.9777 119.954 120.099 109.7606 108.7973 110.5002 110.3612 110.0564 107.3278 110.1741 109.0934 110.0057 109.3766 110.2408 107.9062 114.3914 109.0287 107.8882 109.0956 108.7198 107.4976 113.8136 108.1031 109.1038 108.8294 109.1922 107.6166 118.5798 122.2303 119.0909 117.4148 118.5324 124.0448 115.8874 123.464 120.6382 119.9869 119.0861 120.8879 119.9164 119.1837 120.8755 112.7578 106.7498 107.6351 110.6854 110.6328 108.1786 119.5143 126.5143 113.9646 126.4849 115.7666 117.7482 118.5095 125.5966 115.8857 109.7398 110.8731 111.0591 108.2969 108.2084 108.5785 126.9116 117.6995 115.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 24 24 24 11 11 11 24 24 24 18 18 20 20 14 14 14 20 20 20 14 14 18 18 14 14 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 8 8 7 7 8 8 14 14 19 19 14 14 17 17 1 1 13 13 7 7 7 34 34 34 35 35 35 2 2 15 15 7 7 36 36 19 19 20 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 18 18 20 20 20 20 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 11 25 26 11 25 26 12 27 28 12 27 28 8 16 8 16 9 29 30 9 29 30 10 31 32 10 31 32 8 15 8 15 22 34 35 22 34 35 21 36 21 36 5 16 7 15 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 1 17 1 17 17 19 17 19 16 33 16 33 2 21 2 21 15 33 15 33 37 38 39 37 38 39 37 38 39 20 23 20 23 19 23 19 23 3 4 3 55.2936 176.1452 -66.2641 -157.9171 -37.0656 80.5251 -55.6984 64.3824 -177.4352 158.3808 -81.5384 36.644 -6.255 170.0925 137.838 -45.8145 51.7549 174.1908 -69.3527 -67.1477 55.2882 171.7447 -51.6204 69.4061 -173.8378 67.3223 -171.6511 -54.895 4.03 -176.9549 -177.99 1.0251 84.2655 -153.9798 -38.0326 -93.695 28.0597 144.0069 0.2327 -179.981 178.2351 -1.9786 177.8994 1.435 -179.9041 1.1402 -53.8272 -176.2267 66.8203 -173.7298 63.8708 -53.0822 67.9962 -54.4033 -171.3563 53.9551 -66.6651 176.1236 -65.9545 173.4254 56.2141 175.5522 54.9321 -62.2792 -1.4119 -179.1167 174.9176 -2.7873 178.7345 -0.0991 -2.3207 178.8457 0.8927 -177.3236 179.7618 1.5455 177.2298 -1.8831 -1.5506 179.3365 -176.1851 2.0005 1.5401 179.7257 179.2443 -61.1649 59.6464 59.7425 179.3333 -59.8554 -60.1585 59.4323 -179.7564 -176.0721 5.0142 2.9673 -175.9463 -2.3751 176.643 177.8423 -3.1395 15.2045 -166.3544 -163.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 5.021515 0.000000 7.771755 2.929882 0.000000 8.462697 4.324067 2.255653 0.000000 2.844518 6.385759 8.569541 8.547606 0.000000 5.092891 9.283929 11.447915 11.281133 2.910256 0.000000 5.449211 4.128333 4.808048 4.058379 4.669715 7.265960 0.000000 3.617542 4.786365 6.503656 6.251675 2.338151 5.041647 2.333648 0.000000 4.298134 7.348855 9.220637 8.848088 1.468516 2.523397 4.804285 2.717013 0.000000 2.879627 7.131682 9.457086 9.655582 1.476124 2.512991 5.883407 3.588201 2.447068 0.000000 5.037612 8.677040 10.675107 10.300692 2.456725 1.467217 6.273142 4.190442 1.534632 2.864718 0.000000 3.920205 8.496076 10.876028 10.991002 2.467462 1.466629 7.121727 4.794675 2.878891 1.532634 2.409124 0.000000 2.413446 5.022320 7.197517 7.272713 1.383166 4.291754 3.568646 1.336223 2.444218 2.480367 3.714324 3.740813 0.000000 4.062898 3.650978 5.169896 4.973352 3.575856 6.367167 1.387173 1.343626 4.055313 4.726035 5.515630 6.019424 2.321977 0.000000 3.639515 2.357153 4.433615 4.833384 4.184621 7.091577 2.402385 2.429995 5.024259 5.114263 6.403840 6.473960 2.801956 1.407731 0.000000 1.359525 4.179228 6.729155 7.225069 2.460820 5.223033 4.092418 2.382596 3.774922 3.046890 4.859428 4.328805 1.427192 2.705436 2.402076 0.000000 2.350301 2.813868 5.442537 6.150553 3.702388 6.547396 3.658455 2.779213 4.867642 4.365859 6.078802 5.691746 2.430780 2.386189 1.407741 1.367006 0.000000 6.317828 5.601201 6.034100 4.860134 4.865511 7.051023 1.475094 2.768635 4.543295 6.139460 5.927619 7.207207 4.102052 2.492026 3.768565 5.003496 4.877109 0.000000 4.858575 1.245031 2.995130 3.739561 5.664404 8.570331 2.886477 3.790722 6.458091 6.563051 7.854334 7.939240 4.281863 2.543607 1.480035 3.759007 2.509146 4.359378 0.000000 6.243445 3.607665 3.580969 2.703107 5.904298 8.588057 1.365565 3.579472 6.150088 7.059748 7.616729 8.357548 4.692291 2.371593 2.721572 4.912364 4.127485 2.460123 2.434354 0.000000 6.091833 2.418928 2.401147 2.378851 6.380058 9.214802 2.443097 4.195856 6.898947 7.415039 8.354549 8.778785 5.044497 2.854715 2.466449 4.866875 3.778257 3.764551 1.461433 1.370510 0.000000 6.746169 6.299135 6.815029 5.474625 5.165065 7.120125 2.501217 3.367675 4.655405 6.579531 5.808263 7.418496 4.574805 3.286540 4.504141 5.520905 5.499445 1.528377 5.114334 3.339695 4.562415 0.000000 7.510966 3.113028 1.256209 1.265226 7.922049 10.750277 3.786891 5.722217 8.414048 8.934210 9.875185 10.314606 6.584487 4.386944 3.944966 6.340602 5.164802 4.905194 2.673378 2.471887 1.544079 5.641809 0.000000 5.584477 9.586451 11.621520 11.417284 3.297435 1.019880 7.393520 5.251164 2.779601 2.768188 2.036677 2.035357 4.616629 6.574347 7.365161 5.619190 6.902936 7.096868 8.827566 8.720631 9.401008 7.313180 10.914279 0.000000 4.662957 7.075964 8.774689 8.212105 2.092354 3.449261 4.207566 2.420898 1.090562 3.378815 2.170033 3.848313 2.576509 3.648098 4.752110 3.931372 4.826760 3.816428 6.105942 5.551400 6.397783 3.684013 7.880421 3.770305 0.000000 4.879963 7.619019 9.285582 8.847860 2.122869 2.857471 4.812148 2.935109 1.102660 2.763707 2.175224 3.331459 2.899932 4.219646 5.283037 4.261051 5.261253 4.409442 6.667119 6.156872 6.988897 4.772585 8.461609 2.702923 1.766776 0.000000 3.610921 7.406488 9.543615 9.708042 2.112059 2.819429 5.949172 3.796067 2.729517 1.103021 3.283263 2.165035 2.927677 4.905287 5.379174 3.592874 4.777830 6.122286 6.782435 7.120095 7.534673 6.755285 9.016667 2.658633 3.722086 2.585964 0.000000 2.105090 6.692886 9.198102 9.645813 2.111605 3.438662 6.120097 3.910247 3.384597 1.087154 3.842638 2.164204 2.644525 4.840053 4.920637 2.653513 3.932092 6.612987 6.300662 7.169593 7.322716 7.114567 8.808448 3.750334 4.188920 3.750681 1.770859 0.000000 6.088657 9.445665 11.253785 10.682886 3.397444 2.097348 6.656440 4.789351 2.157099 3.848273 1.094835 3.353494 4.555862 6.094077 7.126082 5.803495 6.956205 6.072234 8.538682 8.016317 8.887672 5.846826 10.372664 2.342489 2.519354 2.460273 4.078169 4.873290 0.000000 4.948216 8.661331 10.767188 10.422737 2.745965 2.084926 6.496540 4.442433 2.154337 3.290310 1.097649 2.707421 3.891283 5.690654 6.476705 4.877235 6.079535 6.240491 7.902899 7.795225 8.464224 5.914107 9.981735 2.925761 2.446542 3.068097 3.977488 4.083647 1.768090 0.000000 3.728895 8.468760 10.976715 11.142228 2.756690 2.087133 7.362809 5.046871 3.304080 2.153965 2.710825 1.097599 3.917923 6.206409 6.549332 4.316444 5.669133 7.530077 7.991289 8.559303 8.905699 7.581812 10.440005 2.926635 4.082294 4.018349 3.063494 2.454223 3.708946 2.546391 0.000000 4.440729 9.152638 11.577753 11.809860 3.408084 2.097733 7.995330 5.682990 3.861138 2.156535 3.353896 1.094766 4.589835 6.866331 7.231123 5.020630 6.360538 8.118577 8.669635 9.201927 9.565392 8.427048 11.084167 2.339696 4.880271 4.129077 2.460881 2.505003 4.171099 3.707143 1.769340 0.000000 2.597369 2.503959 5.377422 6.445900 4.593292 7.337802 4.547232 3.863231 5.850025 5.068596 6.974730 6.343995 3.420584 3.376841 2.155430 2.136716 1.084256 5.853670 2.710621 4.784056 4.145330 6.459939 5.341139 7.726440 5.850791 6.271819 5.512069 4.444035 7.902104 6.910571 6.234517 6.917607 0.000000 7.262440 6.009010 5.923894 4.486905 5.863704 7.976262 2.073075 3.755449 5.503710 7.069758 6.880621 8.170017 5.086518 3.319116 4.454124 5.926620 5.674084 1.092275 4.774651 2.533596 3.891126 2.169883 4.752126 7.936267 4.817245 5.234377 6.945640 7.539943 6.945530 7.255400 8.552436 9.042518 6.593323 0.000000 6.027842 6.061495 6.755175 5.767929 4.238375 6.224101 2.082888 2.431833 3.781600 5.413787 5.180735 6.453248 3.683326 2.626784 4.000388 4.778189 4.902300 1.090068 4.844458 3.264045 4.469516 2.167563 5.704224 6.170749 3.205593 3.468088 5.280022 5.992666 5.291434 5.646976 6.894335 7.319411 5.942994 1.767551 0.000000 7.295346 4.506925 3.814083 2.286774 6.749686 9.308709 2.080127 4.412707 6.820366 7.940407 8.267692 9.199723 5.617711 3.330074 3.804945 5.953664 5.209828 2.591250 3.413376 1.084040 2.106389 3.369278 2.586081 9.395377 6.147489 6.750404 7.946045 8.129346 8.551035 8.475098 9.435120 10.061050 5.860105 2.238582 3.518175 0.000000 7.564376 7.366027 7.751870 6.252769 5.671522 7.251754 3.436253 4.123801 4.896629 7.044339 5.901627 7.752375 5.293902 4.238176 5.524826 6.379598 6.480064 2.159543 6.165414 4.260834 5.548898 1.094432 6.547391 7.373072 3.925062 4.900818 7.149179 7.701979 5.735001 6.074498 7.975360 8.752042 7.473278 2.502100 2.502829 4.121293 0.000000 6.025467 6.216905 7.175580 6.094965 4.419045 6.347385 2.783125 2.913814 3.943632 5.878503 5.003220 6.614933 3.933452 3.100005 4.277555 4.900158 5.048194 2.172841 5.103051 3.798141 4.849544 1.093075 6.083285 6.659580 2.909439 4.282697 6.198493 6.409088 5.127963 4.978973 6.676821 7.660512 6.016481 3.079191 2.514573 4.085374 1.773056 0.000000 7.263126 6.161728 6.392784 4.891902 6.001361 8.080555 2.774927 4.088003 5.623333 7.438181 6.755141 8.305211 5.274615 3.705812 4.703695 6.027758 5.800874 2.176050 5.033212 3.187651 4.317014 1.094240 5.194120 8.330642 4.631640 5.814521 7.674637 7.880589 6.829555 6.754344 8.383876 9.328079 6.659007 2.522504 3.079464 3.047345 1.773009 1.776043 0.000000 0.5650180 0.1360409 0.1123459 1 -1125.93085430 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 3.70D+02 1.06D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 7.78D+01 1.23D+00. 117 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 5.02D-01 7.29D-02. 117 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 1.77D-03 3.53D-03. 117 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 3.96D-06 2.25D-04. 86 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 5.11D-09 5.45D-06. 26 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 6.52D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.86D-14 1.00D-09 XBig12= 7.09D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 700 with 120 vectors. Isotropic polarizability for W= 0.000000 274.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21540.400S 2021-09-30T23:05:52.000 -14.35970 -14.33357 -14.31996 -10.27501 -10.27454 -10.26755 -10.24717 -10.24032 -10.22612 -10.22552 -10.21484 -10.21132 -10.20801 -10.20749 -10.20628 -10.19329 -10.17957 -10.16804 -1.22330 -1.00463 -0.98995 -0.97884 -0.97050 -0.92370 -0.89187 -0.88943 -0.81749 -0.78643 -0.76877 -0.76432 -0.73771 -0.69874 -0.66350 -0.64204 -0.64146 -0.63509 -0.59120 -0.58454 -0.56034 -0.54194 -0.53272 -0.51010 -0.50206 -0.47961 -0.47315 -0.46518 -0.45787 -0.45559 -0.45038 -0.44930 -0.43878 -0.43420 -0.42565 -0.42085 -0.41255 -0.39773 -0.39307 -0.38712 -0.38332 -0.37954 -0.37479 -0.37123 -0.35608 -0.35481 -0.35318 -0.35022 -0.34625 -0.34407 -0.33462 -0.29159 -0.27924 -0.27388 -0.23315 -0.23088 -0.21391 -0.20872 -0.20249 -0.19924 -0.18812 -0.04247 -0.01244 0.01303 0.06982 0.08797 0.09668 0.11113 0.11615 0.12199 0.13608 0.13841 0.14353 0.15228 0.15653 0.15725 0.16695 0.17028 0.17209 0.17586 0.17787 0.18821 0.19610 0.20378 0.20683 0.21399 0.22820 0.23762 0.23954 0.24717 0.25096 0.26073 0.26893 0.27617 0.28267 0.28808 0.30526 0.31931 0.35262 0.35827 0.37851 0.38675 0.40135 0.42820 0.44784 0.46137 0.47502 0.48289 0.48857 0.50612 0.51226 0.51824 0.53070 0.53659 0.54166 0.54739 0.55487 0.55824 0.56449 0.57204 0.57591 0.58229 0.59078 0.59607 0.61045 0.61637 0.62367 0.62659 0.63709 0.64429 0.64950 0.65202 0.65875 0.66352 0.67997 0.70250 0.70625 0.71371 0.72806 0.74020 0.74501 0.75086 0.76064 0.76642 0.77641 0.78774 0.79222 0.80104 0.81176 0.81762 0.81916 0.82262 0.82920 0.83888 0.84602 0.85432 0.87077 0.87691 0.88737 0.88917 0.89787 0.90974 0.91246 0.91517 0.91920 0.92088 0.93088 0.94045 0.94599 0.95503 0.96714 0.97400 0.99032 1.00797 1.01575 1.02205 1.02509 1.03208 1.03948 1.05183 1.05260 1.06940 1.08174 1.11010 1.12163 1.14383 1.15529 1.16846 1.18786 1.20448 1.21438 1.21847 1.23000 1.24955 1.25628 1.26025 1.27502 1.28916 1.29284 1.29935 1.33115 1.34475 1.35329 1.36541 1.37079 1.38899 1.39717 1.40790 1.41433 1.42062 1.43596 1.45332 1.46175 1.47452 1.48517 1.49899 1.51677 1.52342 1.54611 1.56351 1.56640 1.58794 1.62243 1.63902 1.64112 1.66281 1.67797 1.69439 1.70744 1.71557 1.72816 1.73737 1.74503 1.75649 1.77087 1.78046 1.79115 1.80068 1.81971 1.82804 1.83347 1.84329 1.85081 1.85712 1.86383 1.86644 1.87605 1.87704 1.89065 1.89862 1.90013 1.91007 1.91149 1.91958 1.93027 1.94249 1.94871 1.95088 1.95564 1.96800 1.98503 1.98718 1.99338 2.00542 2.02962 2.03383 2.04979 2.05751 2.06366 2.07238 2.07669 2.08618 2.09622 2.10418 2.12031 2.12395 2.13162 2.13880 2.14911 2.16474 2.17418 2.18239 2.19221 2.19819 2.20197 2.20430 2.21984 2.23144 2.25273 2.26812 2.27732 2.29382 2.30447 2.30762 2.32082 2.33835 2.35098 2.35407 2.37273 2.37685 2.38195 2.39591 2.40219 2.41135 2.42046 2.45406 2.46050 2.46919 2.48137 2.50536 2.51288 2.52797 2.53730 2.54921 2.55654 2.57052 2.57901 2.58434 2.59861 2.61132 2.62494 2.63810 2.64378 2.65811 2.67012 2.69399 2.70118 2.70333 2.70655 2.71870 2.74031 2.74270 2.75972 2.77049 2.78860 2.78967 2.80566 2.81743 2.82556 2.83546 2.85013 2.85480 2.86599 2.86907 2.88563 2.89874 2.91048 2.92801 2.94509 2.96085 2.97598 2.99202 2.99823 3.02383 3.04652 3.07397 3.08963 3.14378 3.15282 3.20614 3.22436 3.22577 3.26724 3.27622 3.29808 3.30836 3.31197 3.33862 3.36683 3.39131 3.41295 3.45879 3.48364 3.50008 3.50925 3.54338 3.57641 3.61856 3.66961 3.90648 4.00670 4.04186 4.09742 4.11404 4.13768 4.22796 4.28239 4.30789 4.34658 4.38882 4.42550 4.44337 4.48276 4.50658 4.55688 4.60497 4.65583 4.66400 4.70255 4.72210 4.89642 5.64843 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 F O O O N N N N 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 -0.303139 -0.602875 -0.650655 -0.669607 -0.501732 -0.514311 -0.517001 -0.640907 -0.030868 -0.066805 -0.075282 -0.067727 0.475657 0.491197 0.009703 0.309358 -0.143674 -0.058171 0.339461 0.098512 -0.090550 -0.323988 0.471348 0.250506 0.130882 0.101578 0.107638 0.133046 0.111593 0.111874 0.112607 0.112591 0.122680 0.129128 0.139508 0.130967 0.120189 0.127583 0.119685 -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 F O O O N N N N C C C C C C C C C C C C C C C -0.303139 -0.602875 -0.650655 -0.669607 -0.501732 -0.263805 -0.517001 -0.640907 0.201592 0.173878 0.148185 0.157472 0.475657 0.491197 0.009703 0.309358 -0.020994 0.210465 0.339461 0.229479 -0.090550 0.043470 0.471348 -1.00000 388.152 13.022 291.545 -5.576 -7.378 142.583 414.599 22.936 371.274 -4.637 -14.815 169.964 -8.0732 -3.9521 -0.0012 -0.0011 -0.0007 6.1269 31.9013 38.9377 45.9410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7586 38.7040 45.8534 58.7780 61.9809 70.2341 91.6303 126.7998 165.3255 181.0910 202.3445 217.1965 223.1458 250.6530 257.6512 281.1475 300.2389 316.8454 331.8012 360.1240 385.1324 394.8544 408.7471 423.4402 459.6813 465.7823 479.8185 496.0876 528.9788 547.0438 567.7334 627.2721 647.0018 689.1840 697.1639 726.8032 741.9546 753.9339 767.2488 790.6198 808.5895 813.0719 820.5833 843.7511 861.5303 896.4153 931.7022 943.2776 956.0564 971.3094 973.9786 1030.5029 1033.9760 1049.9117 1064.0082 1109.9752 1112.0294 1140.2202 1145.2102 1163.1127 1183.1469 1193.4696 1210.8041 1228.4294 1272.1712 1280.9923 1286.6057 1311.6966 1349.0226 1358.4807 1361.2491 1366.7857 1369.3298 1383.7602 1388.9307 1405.3898 1410.1139 1413.3669 1418.5532 1427.0049 1476.4969 1479.9501 1486.2277 1487.0012 1489.9817 1494.6943 1501.8229 1505.8620 1510.0988 1526.7684 1572.2564 1631.5789 1647.0483 1668.1418 1705.6703 2975.2289 2981.4455 3036.4220 3040.7019 3052.4951 3092.4972 3095.3491 3097.2466 3123.1762 3134.6767 3136.3789 3156.7631 3182.0625 3222.9725 3227.5125 3485.7535 6.1083 7.7246 3.5477 5.9654 4.2300 4.2134 5.0784 5.8153 6.3269 5.7381 3.0650 1.6328 4.2642 2.8127 2.7827 3.4902 5.6667 3.9516 5.0772 4.3612 4.6747 3.5459 2.4446 10.9116 6.8609 4.4687 2.8038 4.9625 4.2482 4.1038 3.0165 3.6773 4.0651 8.7535 4.6858 9.7198 7.0868 6.0858 4.1742 2.9704 2.1222 5.9336 2.4133 1.6040 5.1202 1.9279 2.2852 1.3626 2.5450 2.4832 1.4293 2.2738 1.5837 3.0382 3.0986 1.8730 2.8852 4.0391 1.7479 2.1389 3.7863 2.1657 1.1585 3.0565 1.5515 2.6936 1.5426 2.1324 1.4299 2.9181 2.6680 1.5987 1.8807 1.8359 1.5641 1.7918 1.4297 1.5617 1.3514 4.0106 1.3281 2.1276 1.1395 1.1989 1.1222 1.0512 1.1458 1.2453 1.1129 3.4187 8.5422 7.1969 10.4706 9.3036 11.8791 1.0744 1.0731 1.0624 1.0642 1.0353 1.0636 1.1025 1.1026 1.1033 1.1008 1.0900 1.1051 1.0885 1.0904 1.0913 1.0739 0.0036 0.0068 0.0044 0.0121 0.0096 0.0122 0.0251 0.0551 0.1019 0.1109 0.0739 0.0454 0.1251 0.1041 0.1088 0.1625 0.3010 0.2337 0.3293 0.3332 0.4085 0.3257 0.2406 1.1527 0.8542 0.5712 0.3803 0.7196 0.7004 0.7236 0.5729 0.8525 1.0026 2.4497 1.3419 3.0251 2.2985 2.0381 1.4478 1.0940 0.8175 2.3111 0.9574 0.6728 2.2391 0.9128 1.1688 0.7143 1.3706 1.3803 0.7989 1.4227 0.9976 1.9732 2.0668 1.3596 2.1021 3.0939 1.3506 1.7049 3.1228 1.8175 1.0007 2.7175 1.4794 2.6042 1.5045 2.1616 1.5331 3.1729 2.9128 1.7596 2.0777 2.0712 1.7778 2.0851 1.6750 1.8381 1.6022 4.8119 1.7058 2.7455 1.4830 1.5619 1.4678 1.3837 1.5226 1.6638 1.4952 4.6952 12.4413 11.2879 16.7354 15.2535 20.3621 5.6034 5.6201 5.7712 5.7975 5.6838 5.9932 6.2236 6.2319 6.3404 6.3730 6.3173 6.4885 6.4940 6.6732 6.6979 7.6880 7.9804 0.4089 3.3401 1.6132 0.3169 1.4156 2.5670 3.1627 2.2178 2.6283 8.3436 6.8225 18.9147 1.5556 5.8063 19.6795 12.2789 4.4868 1.5148 4.1216 2.7983 9.0785 27.5513 6.3484 1.9292 2.1033 3.7451 12.9885 5.8271 7.1986 4.0473 58.5844 39.9757 3.4447 15.0246 28.7677 46.8792 57.4253 17.1999 26.3679 19.3469 33.1120 243.5608 2.3698 1.3866 162.2355 0.9218 19.9182 24.8053 38.3803 6.7393 14.7990 14.3484 26.8616 1.8808 13.8101 22.4874 64.0837 82.2623 9.5073 40.0105 59.5555 23.3841 16.3616 525.4226 133.5148 315.9083 164.0337 45.7829 272.2281 489.6309 29.5665 215.7801 28.3263 88.5664 7.4538 12.6824 112.5241 10.1143 7.9558 411.9876 949.4824 30.5760 56.7190 25.9604 3.8490 21.6357 18.9918 15.0781 9.4401 9.4563 9.1151 585.6186 85.6266 1289.1030 79.9943 126.0254 47.4992 98.3675 27.6670 35.0184 59.3591 61.5622 30.8969 38.3665 20.4096 24.7248 12.0006 3.7905 8.6163 0.7559 0.01 -0.01 -0.17 0.01 -0.00 0.03 -0.04 0.00 0.21 0.00 0.01 0.15 -0.00 0.01 -0.07 0.02 -0.02 0.28 -0.01 -0.01 -0.08 -0.00 -0.00 -0.11 0.00 0.01 0.00 0.07 0.03 0.01 -0.06 -0.02 0.17 0.01 -0.01 0.18 0.00 0.00 -0.11 -0.00 -0.01 -0.09 0.00 -0.01 -0.07 0.01 -0.01 -0.13 0.01 -0.01 -0.10 -0.01 -0.01 -0.14 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.04 0.02 0.04 -0.18 -0.02 0.00 0.14 0.14 0.01 0.30 -0.06 0.00 -0.07 0.12 0.03 0.00 0.19 0.07 0.02 0.04 0.03 -0.07 -0.03 -0.02 0.23 -0.19 -0.04 0.17 -0.12 -0.04 0.17 0.07 0.00 0.25 0.01 -0.01 -0.10 -0.03 -0.03 -0.15 -0.03 -0.03 -0.17 -0.01 -0.01 0.01 0.02 0.04 -0.23 0.03 0.07 -0.17 0.04 0.07 -0.16 -0.02 -0.00 0.09 -0.03 -0.00 -0.09 0.05 0.06 -0.36 -0.03 -0.06 0.45 -0.01 0.00 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 0.01 -0.16 0.04 -0.07 0.11 -0.04 0.08 -0.13 0.01 0.00 0.15 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.05 -0.00 0.01 0.04 0.00 0.01 0.01 0.06 -0.01 -0.03 0.00 0.00 0.04 0.04 -0.10 -0.02 -0.05 0.07 -0.25 0.02 -0.10 -0.21 0.08 -0.18 0.07 0.05 -0.07 0.20 -0.05 0.08 -0.24 -0.08 0.21 -0.09 -0.04 0.12 0.20 0.04 -0.06 0.25 -0.01 0.00 0.02 -0.00 0.00 0.01 -0.01 -0.01 -0.05 0.01 0.02 0.11 0.07 -0.01 -0.04 0.07 -0.02 -0.05 0.08 -0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.02 0.03 -0.01 -0.13 -0.02 -0.04 0.14 0.00 -0.01 0.06 -0.00 -0.03 -0.03 -0.00 0.00 -0.02 0.00 0.01 0.03 0.02 -0.02 0.20 -0.06 0.06 -0.09 0.05 -0.10 0.13 -0.02 -0.02 -0.17 -0.00 0.01 0.04 0.00 0.01 0.01 0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.02 -0.01 -0.00 -0.11 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.05 0.11 -0.15 0.01 -0.02 0.01 -0.06 0.09 0.00 0.06 -0.08 0.30 -0.03 0.10 0.25 -0.12 0.17 -0.06 -0.07 0.06 -0.18 0.06 -0.10 0.24 0.11 -0.23 0.09 0.05 -0.14 -0.22 -0.06 0.05 -0.29 0.00 0.00 0.02 0.01 -0.05 -0.18 0.01 -0.04 -0.08 -0.00 -0.00 -0.01 -0.06 0.10 -0.22 -0.06 0.16 -0.08 -0.07 0.15 -0.18 0.03 0.06 -0.05 0.02 0.05 0.24 0.10 -0.08 -0.17 -0.06 -0.09 -0.06 -0.00 0.03 -0.17 0.05 -0.16 0.13 -0.02 0.04 0.03 -0.01 0.05 -0.05 0.07 0.01 -0.13 -0.00 -0.01 -0.11 0.03 -0.09 0.02 -0.04 -0.13 0.04 0.00 0.05 -0.09 -0.00 0.05 0.02 0.01 0.05 0.06 0.01 0.05 -0.03 0.02 0.05 0.05 -0.05 0.05 0.08 0.01 0.04 0.13 -0.02 0.02 0.02 0.00 0.01 0.03 -0.16 0.04 0.10 0.01 -0.06 -0.07 0.20 -0.16 0.15 0.04 0.05 -0.20 0.21 0.01 -0.14 0.13 0.05 -0.10 -0.09 0.01 -0.19 0.12 -0.12 0.05 -0.11 -0.09 0.02 -0.19 -0.17 0.04 -0.02 -0.16 0.10 0.02 0.06 0.09 -0.03 0.04 0.04 -0.01 0.08 0.14 -0.03 0.01 -0.02 -0.19 0.05 0.15 -0.17 0.06 0.14 -0.20 -0.00 0.05 -0.02 -0.04 -0.11 -0.04 0.03 0.19 0.04 -0.02 -0.13 -0.03 -0.02 -0.07 -0.02 -0.00 0.00 -0.04 0.08 0.01 -0.00 -0.01 0.04 -0.02 -0.02 0.01 -0.06 0.01 0.04 -0.00 0.04 -0.01 -0.06 0.04 0.04 -0.00 0.07 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.04 -0.02 -0.01 0.06 -0.02 -0.02 -0.04 -0.02 -0.02 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 0.00 0.01 -0.01 0.01 0.03 0.33 -0.07 -0.05 -0.00 -0.01 -0.06 -0.06 0.11 0.02 -0.07 -0.02 0.05 -0.07 0.03 0.05 -0.01 0.05 -0.01 0.03 0.03 -0.02 -0.09 0.05 0.07 -0.05 0.01 0.03 0.01 0.05 -0.02 0.01 0.11 -0.03 -0.02 -0.02 0.01 -0.05 0.02 0.15 -0.08 -0.03 -0.20 0.00 0.01 -0.02 0.36 -0.09 -0.10 0.41 -0.13 -0.22 0.45 -0.04 0.12 0.03 0.12 0.16 0.04 -0.03 -0.15 -0.02 -0.06 0.07 -0.04 -0.05 0.01 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