Gaussian 16 GINC-ART GMALLOCI cephalotin opt6-31G** ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (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 380.31099999999975 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;3;4;5;6;7;8;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6675,1.8769,-1.5054;6.5295,-.3938,-.7022;1.0174,-.222,2.2852;-4.9465,.1451,-.6374;-2.6318,-1.1381,2.4507;3.6904,1.2045,1.4572;-1.3252,-2.4701,1.1284;-6.3534,-1.6078,-1.1716;-.6392,.6064,.8258;2.0595,1.7317,-.1074;-.4868,1.9474,.2915;.9566,1.8977,.8387;.5181,.5707,1.5214;-1.7072,-.1917,.5685;-2.5712,.0853,-.437;-2.3746,1.2372,-1.4201;-3.8231,-.7049,-.7335;3.3513,1.3942,.2903;-1.8465,-1.4044,1.3885;4.3262,1.2597,-.8624;4.8579,-.146,-.8943;-6.1658,-.4339,-.882;4.1529,-1.2998,-1.0645;5.0099,-2.4379,-1.0373;6.3286,-2.0881,-.8471;-7.2594,.5817,-.7442;1.92,1.8583,-1.0997;-1.1012,2.756,.6874;1.4207,2.7576,1.3216;-3.0219,2.0082,-1.0022;-2.6268,.7712,-2.3726;-3.9471,-1.4462,.0559;-3.7819,-1.0206,-1.776;3.7557,1.4002,-1.7805;5.1725,1.9102,-.6417;3.0716,-1.3107,-1.2012;4.6886,-3.4733,-1.1507;7.0252,-2.926,-.8189;-7.4553,.7636,.3125;-6.9535,1.5122,-1.2225;-8.1647,.2079,-1.2225; g16 Output=mol.log NProcShared=8 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cephalotin opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 20 21 22 23 23 24 24 25 26 26 26 11 16 21 25 13 17 22 19 18 19 22 11 13 14 12 18 27 12 28 13 29 15 19 16 17 30 31 32 33 20 21 34 35 23 26 24 36 25 37 38 39 40 41 1.8073 1.825 1.7008 1.7123 1.2087 1.412 1.3718 1.3475 1.2299 1.2145 1.2236 1.4515 1.3507 1.3579 1.4625 1.3931 1.01 1.5444 1.09 1.5554 1.09 1.3543 1.4705 1.5271 1.5098 1.09 1.09 1.09 1.09 1.5157 1.5032 1.09 1.09 1.3628 1.4988 1.4249 1.09 1.3775 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 21 17 11 11 13 12 12 18 1 1 1 9 9 12 10 10 10 11 11 13 3 3 9 9 9 15 14 14 16 1 1 1 15 15 30 4 4 4 15 15 32 6 6 10 5 5 7 18 18 18 21 21 34 2 2 20 4 4 8 21 21 24 23 23 25 2 2 24 22 22 22 39 39 40 1 2 4 9 9 9 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 16 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109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 11 25 25 21 21 22 22 22 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 18 18 18 27 27 27 12 12 27 27 1 1 1 9 9 9 28 28 28 10 10 11 11 29 29 9 9 19 19 9 9 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 10 10 10 18 18 34 34 35 35 2 2 20 20 4 4 4 8 8 8 21 21 36 36 23 23 37 37 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 16 16 16 21 21 25 25 17 17 17 22 22 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 24 24 24 24 25 25 25 25 9 12 28 15 30 31 20 23 24 38 15 32 33 8 26 1 12 28 1 12 28 3 12 3 12 15 19 15 19 11 13 29 11 13 29 6 20 6 20 10 13 29 10 13 29 10 13 29 3 9 3 9 3 9 16 17 16 17 5 7 5 7 1 30 31 1 30 31 4 32 33 4 32 33 21 34 35 21 34 35 2 23 2 23 2 23 24 36 24 36 39 40 41 39 40 41 25 37 25 37 2 38 2 38 60.9951 156.3992 -71.1195 -46.6908 66.9763 -160.3581 -179.9679 -0.0126 0.0057 -179.9943 179.9954 -64.0722 64.0632 0.0057 179.979 126.3269 9.6493 -107.1365 -53.5958 -170.2734 72.9408 174.5883 -9.5622 -5.5099 170.3396 14.7649 -168.1063 -165.1179 12.0109 -166.0384 -68.1061 64.5893 13.9617 111.894 -115.4105 0.0087 179.2865 -179.9915 -0.7136 -3.0059 -117.3848 111.5006 106.047 -8.3319 -139.4465 -132.9332 112.6879 -18.4267 65.355 -110.3516 -175.352 8.9415 -48.2767 136.0167 4.5771 -176.2119 -172.4223 6.7888 92.8883 -87.1295 -89.9829 89.9993 18.9651 -98.6801 136.6103 -160.3342 82.0205 -42.689 120.3164 5.862 -125.2292 -60.3943 -174.8488 54.0601 60.4673 175.56 -54.6251 -118.8291 -3.7364 126.0785 -119.0272 61.0246 125.6987 -54.2495 -3.7532 176.2986 0.0159 -179.9839 179.9664 -0.0334 -77.001 42.9991 162.9989 102.9728 -137.0271 -17.0273 -0.0114 179.9889 179.9884 -0.0114 0.0021 -179.9979 -179.9982 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00089 0.00127 0.00186 0.00210 0.00261 0.00451 0.00531 0.00807 0.01023 0.01122 0.01360 0.01528 0.01576 0.01974 0.01994 0.02049 0.02122 0.02164 0.02238 0.02445 0.03434 0.03456 0.03956 0.04054 0.04440 0.04540 0.04908 0.04964 0.05452 0.05974 0.06311 0.06726 0.07034 0.07157 0.07303 0.07512 0.07579 0.08047 0.08850 0.10337 0.10552 0.11333 0.11732 0.12336 0.13001 0.13796 0.14108 0.14632 0.15645 0.15979 0.16003 0.16013 0.16083 0.16818 0.18133 0.21428 0.21918 0.22103 0.22339 0.22623 0.23107 0.23379 0.23966 0.24002 0.24458 0.24544 0.24645 0.24977 0.25085 0.25244 0.25388 0.25795 0.25996 0.26230 0.27464 0.28279 0.29068 0.30805 0.31974 0.32239 0.32605 0.33278 0.33459 0.34413 0.34583 0.34614 0.34695 0.34789 0.34801 0.34811 0.34814 0.34817 0.34823 0.34837 0.34847 0.34876 0.34941 0.35021 0.35355 0.36687 0.38062 0.40564 0.41101 0.45995 0.46891 0.47109 0.47785 0.50150 0.50615 0.50858 0.58674 0.64902 0.90762 0.94084 0.95331 1.00478 -1.00890035e-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 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 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 3.46291 3.48936 3.30891 3.28549 2.28799 2.76769 2.54306 2.36849 2.32176 2.37556 2.30036 2.76063 2.61877 2.65738 2.70858 2.58167 1.90927 2.95471 2.06445 2.93567 2.06278 2.55905 2.93206 2.87014 2.83628 2.06893 2.06855 2.05540 2.07108 2.89100 2.84083 2.06597 2.07522 2.59026 2.85226 2.70182 2.04983 2.58196 2.04851 2.04344 2.06680 2.06680 2.05872 1.62778 1.60154 2.02720 1.66077 2.21739 2.32880 2.13352 2.07109 2.07820 1.93339 2.05039 1.91308 1.53811 1.97624 2.02490 2.09714 2.04054 1.88114 1.48015 1.95761 1.98613 2.33046 2.35822 1.59306 2.07002 2.00397 2.20723 2.18112 2.11925 1.98274 2.02885 1.89001 1.82902 1.93491 1.91075 1.86060 1.87729 1.91982 1.87660 1.94740 1.94255 1.89886 2.14305 2.12793 2.01187 2.25172 1.99057 2.04075 1.98829 1.94343 1.84460 1.89178 1.92849 1.86327 2.13794 1.92715 2.21721 2.15700 1.94046 2.18572 1.98301 2.13959 2.16055 1.96619 2.16087 2.15613 1.94684 2.09162 2.24443 1.91985 1.92044 1.91478 1.87531 1.91634 1.91679 0.95796 2.68734 -1.23526 -0.81766 1.37325 -2.92916 -3.09280 0.00633 -0.00931 -3.12700 3.01645 -1.14245 0.92269 0.00173 -3.14061 1.96321 -0.10980 -2.16263 -0.81008 -2.88309 1.34726 -2.97807 0.11049 -0.24330 2.84526 0.20568 -2.87308 -2.41950 0.78493 2.11449 -2.41941 -0.15669 -1.05692 0.69237 2.95509 -0.00138 -3.11572 -3.11304 0.05580 0.19739 -1.86595 2.43442 2.16125 0.09791 -1.88490 -2.11418 2.10567 0.12285 0.86673 -2.22036 2.98388 -0.10321 -1.34528 1.85081 0.02008 -3.10857 3.09074 -0.03791 0.67860 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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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.46291 3.48936 3.30891 3.28549 2.28799 2.76769 2.54306 2.36849 2.32176 2.37556 2.30036 2.76063 2.61877 2.65738 2.70858 2.58167 1.90927 2.95471 2.06445 2.93566 2.06278 2.55905 2.93206 2.87014 2.83628 2.06893 2.06855 2.05540 2.07108 2.89100 2.84083 2.06597 2.07522 2.59026 2.85226 2.70182 2.04983 2.58196 2.04851 2.04344 2.06680 2.06680 2.05872 1.62778 1.60154 2.02720 1.66077 2.21739 2.32880 2.13352 2.07109 2.07820 1.93340 2.05039 1.91308 1.53811 1.97624 2.02490 2.09714 2.04054 1.88114 1.48015 1.95761 1.98613 2.33046 2.35822 1.59306 2.07002 2.00397 2.20723 2.18112 2.11925 1.98274 2.02885 1.89001 1.82902 1.93492 1.91075 1.86060 1.87729 1.91982 1.87660 1.94740 1.94255 1.89886 2.14305 2.12793 2.01187 2.25172 1.99057 2.04075 1.98829 1.94343 1.84460 1.89178 1.92849 1.86327 2.13794 1.92715 2.21721 2.15700 1.94046 2.18572 1.98301 2.13959 2.16055 1.96619 2.16087 2.15613 1.94684 2.09162 2.24443 1.91985 1.92044 1.91478 1.87531 1.91634 1.91679 0.95796 2.68733 -1.23527 -0.81767 1.37325 -2.92917 -3.09280 0.00633 -0.00931 -3.12700 3.01647 -1.14243 0.92271 0.00173 -3.14061 1.96320 -0.10981 -2.16264 -0.81008 -2.88308 1.34727 -2.97806 0.11049 -0.24330 2.84525 0.20567 -2.87308 -2.41949 0.78494 2.11449 -2.41941 -0.15669 -1.05691 0.69238 2.95510 -0.00138 -3.11572 -3.11305 0.05579 0.19740 -1.86594 2.43443 2.16126 0.09792 -1.88490 -2.11417 2.10567 0.12286 0.86672 -2.22037 2.98388 -0.10321 -1.34529 1.85080 0.02008 -3.10857 3.09074 -0.03791 0.67860 -2.47926 -2.39439 0.73094 0.41633 -1.75168 2.48365 -2.73732 1.37786 -0.66999 2.11641 0.00940 -2.11538 -1.01361 -3.12062 1.03778 0.91132 3.05728 -1.20915 -2.25726 -0.11130 1.90545 -1.02097 2.17048 3.08833 -0.00342 1.05229 -2.03946 -0.00198 -3.13497 3.09475 -0.03824 -1.03176 1.03097 -3.14152 2.10907 -2.11139 -0.00069 -0.00512 3.13455 3.12775 -0.01577 0.00984 3.12490 -3.12983 -0.01478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000049 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.217257e-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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 20 21 22 23 23 24 24 25 26 26 26 11 16 21 25 13 17 22 19 18 19 22 11 13 14 12 18 27 12 28 13 29 15 19 16 17 30 31 32 33 20 21 34 35 23 26 24 36 25 37 38 39 40 41 1.8325 1.8465 1.751 1.7386 1.2108 1.4646 1.3457 1.2534 1.2286 1.2571 1.2173 1.4609 1.3858 1.4062 1.4333 1.3662 1.0103 1.5636 1.0925 1.5535 1.0916 1.3542 1.5516 1.5188 1.5009 1.0948 1.0946 1.0877 1.096 1.5298 1.5033 1.0933 1.0982 1.3707 1.5094 1.4297 1.0847 1.3663 1.084 1.0813 1.0937 1.0937 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 17 11 11 13 12 12 18 1 1 1 9 9 12 10 10 10 11 11 13 3 3 9 9 9 15 14 14 16 1 1 1 15 15 30 4 4 4 15 15 32 6 6 10 5 5 7 18 18 18 21 21 34 2 2 20 4 4 8 21 21 24 23 23 25 2 2 24 22 22 22 39 39 40 1 2 4 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 16 25 22 13 14 14 18 27 27 9 12 28 12 28 28 11 13 29 13 29 29 9 12 12 15 19 19 16 17 17 15 30 31 30 31 31 15 32 33 32 33 33 10 20 20 7 14 14 21 34 35 34 35 35 20 23 23 8 26 26 24 36 36 25 37 37 24 38 38 39 40 41 40 41 41 93.265 91.7614 116.1499 95.1549 127.047 133.4307 122.2419 118.6645 119.072 110.7754 117.4787 109.6115 88.1275 113.2301 116.0184 120.1571 116.9145 107.7811 84.8066 112.1628 113.7971 133.5256 135.1162 91.2754 118.6034 114.8192 126.4652 124.9693 121.4243 113.6028 116.2444 108.2896 104.7953 110.8624 109.4781 106.6043 107.5607 109.9974 107.5212 111.5777 111.3001 108.7965 122.7879 121.9215 115.2715 129.0142 114.0513 116.9266 113.9205 111.3503 105.6876 108.3912 110.4944 106.7573 122.4947 110.4174 127.0367 123.5871 111.1802 125.2326 113.6179 122.5896 123.7905 112.6543 123.8086 123.537 111.5459 119.8407 128.5965 109.9995 110.0332 109.7087 107.4473 109.7981 109.8238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 11 11 11 25 25 21 21 22 22 22 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 18 18 18 27 27 27 12 12 27 27 1 1 1 9 9 9 28 28 28 10 10 11 11 29 29 9 9 19 19 9 9 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 10 10 10 18 18 34 34 35 35 2 2 20 20 4 4 4 8 8 8 21 21 36 36 23 23 37 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 11 11 11 16 16 16 21 21 25 25 17 17 17 22 22 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 24 24 24 24 25 25 25 9 12 28 15 30 31 20 23 24 38 15 32 33 8 26 1 12 28 1 12 28 3 12 3 12 15 19 15 19 11 13 29 11 13 29 6 20 6 20 10 13 29 10 13 29 10 13 29 3 9 3 9 3 9 16 17 16 17 5 7 5 7 1 30 31 1 30 31 4 32 33 4 32 33 21 34 35 21 34 35 2 23 2 23 2 23 24 36 24 36 39 40 41 39 40 41 25 37 25 37 2 38 2 54.8871 153.9731 -70.7753 -46.8487 78.6817 -167.8287 -177.2046 0.3629 -0.5336 -179.1638 172.8299 -65.4578 52.866 0.099 -179.9439 112.4836 -6.2912 -123.9097 -46.4144 -165.1892 77.1923 -170.6306 6.3304 -13.9398 163.0212 11.7844 -164.6151 -138.6274 44.9731 121.1511 -138.622 -8.9778 -60.5571 39.6698 169.314 -0.0791 -178.5178 -178.3642 3.1971 11.3098 -106.9108 139.4821 123.8307 5.6101 -107.997 -121.1336 120.6458 7.0387 49.6599 -127.2175 170.9639 -5.9134 -77.079 106.0436 1.1506 -178.1078 177.0864 -2.1721 38.8809 -142.0508 -137.188 41.8803 23.8535 -100.364 142.3025 -156.8371 78.9455 -38.3881 121.261 0.5386 -121.2027 -58.0759 -178.7983 59.4605 52.215 175.1692 -69.2791 -129.3314 -6.3772 109.1745 -58.497 124.3591 176.9481 -0.1957 60.2916 -116.8523 -0.1135 -179.6205 177.3162 -2.1907 -59.1156 59.0699 -179.9962 120.8406 -120.9738 -0.04 -0.2933 179.5964 179.2068 -0.9035 0.5638 179.0435 -179.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.31099999999975 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-0.000000473 0.000000833 380.31099999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;3;4;5;6;7;8;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.83,1.2012,-1.4917;6.4976,.9704,.2188;.3308,-2.0732,1.3093;-5.4139,.7894,-.4533;-2.5646,-1.681,2.6799;3.4505,1.479,.8208;-3.6816,-2.6844,.9828;-7.2114,-.3146,-1.2629;-1.1232,-.254,.786;1.9264,.205,-.2963;-.4872,.9653,.2929;.8924,.3437,.6866;.0648,-.9278,1.0208;-2.4435,-.676,.5495;-3.1689,-.0359,-.3981;-2.6595,1.1056,-1.2609;-4.5971,-.4062,-.6733;3.1513,.793,-.1535;-2.9464,-1.8011,1.4922;4.1222,.5696,-1.3145;5.4776,.0775,-.8895;-6.7116,.6925,-.7963;6.1175,-1.0551,-1.3214;7.4278,-1.2172,-.7728;7.7755,-.199,.0694;-7.4452,1.9834,-.5249;1.7488,-.3684,-1.109;-.7847,1.8599,.8448;1.3278,.8287,1.5622;-3.0083,2.0699,-.8774;-3.0642,1.0067,-2.2732;-4.9338,-1.2113,-.0241;-4.735,-.7127,-1.7165;3.7137,-.1332,-2.0455;4.2071,1.54,-1.8215;5.6657,-1.751,-2.0202;8.0762,-2.0565,-.9973;8.6911,-.0701,.63;-7.3747,2.2377,.5365;-6.9868,2.8006,-1.089;-8.4913,1.8785,-.8106; Gaussian 16 GINC-ART GMALLOCI cephalotin opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.31099999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;3;4;5;6;7;8;1;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.83,1.2012,-1.4917;6.4976,.9704,.2188;.3308,-2.0732,1.3093;-5.4139,.7894,-.4533;-2.5646,-1.681,2.6799;3.4505,1.479,.8208;-3.6816,-2.6844,.9828;-7.2114,-.3146,-1.2629;-1.1232,-.254,.786;1.9264,.205,-.2963;-.4872,.9653,.2929;.8924,.3437,.6866;.0648,-.9278,1.0208;-2.4435,-.676,.5495;-3.1689,-.0359,-.3981;-2.6595,1.1056,-1.2609;-4.5971,-.4062,-.6733;3.1513,.793,-.1535;-2.9464,-1.8011,1.4922;4.1222,.5696,-1.3145;5.4776,.0775,-.8895;-6.7116,.6925,-.7963;6.1175,-1.0551,-1.3214;7.4278,-1.2172,-.7728;7.7755,-.199,.0694;-7.4452,1.9834,-.5249;1.7488,-.3684,-1.109;-.7847,1.8599,.8448;1.3278,.8287,1.5622;-3.0083,2.0699,-.8774;-3.0642,1.0067,-2.2732;-4.9338,-1.2113,-.0241;-4.735,-.7127,-1.7165;3.7137,-.1332,-2.0455;4.2071,1.54,-1.8215;5.6657,-1.751,-2.0202;8.0762,-2.0565,-.9973;8.6911,-.0701,.63;-7.3747,2.2377,.5365;-6.9868,2.8006,-1.089;-8.4913,1.8785,-.8106; cephalotin 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 R42 R43 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 20 21 22 23 23 24 24 25 26 26 26 11 16 21 25 13 17 22 19 18 19 22 11 13 14 12 18 27 12 28 13 29 15 19 16 17 30 31 32 33 20 21 34 35 23 26 24 36 25 37 38 39 40 41 1.8325 1.8465 1.751 1.7386 1.2108 1.4646 1.3457 1.2534 1.2286 1.2571 1.2173 1.4609 1.3858 1.4062 1.4333 1.3662 1.0103 1.5636 1.0925 1.5535 1.0916 1.3542 1.5516 1.5188 1.5009 1.0948 1.0946 1.0877 1.096 1.5298 1.5033 1.0933 1.0982 1.3707 1.5094 1.4297 1.0847 1.3663 1.084 1.0813 1.0937 1.0937 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 21 17 11 11 13 12 12 18 1 1 1 9 9 12 10 10 10 11 11 13 3 3 9 9 9 15 14 14 16 1 1 1 15 15 30 4 4 4 15 15 32 6 6 10 5 5 7 18 18 18 21 21 34 2 2 20 4 4 8 21 21 24 23 23 25 2 2 24 22 22 22 39 39 40 1 2 4 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 16 25 22 13 14 14 18 27 27 9 12 28 12 28 28 11 13 29 13 29 29 9 12 12 15 19 19 16 17 17 15 30 31 30 31 31 15 32 33 32 33 33 10 20 20 7 14 14 21 34 35 34 35 35 20 23 23 8 26 26 24 36 36 25 37 37 24 38 38 39 40 41 40 41 41 93.265 91.7614 116.1499 95.1549 127.047 133.4307 122.2419 118.6645 119.072 110.7754 117.4787 109.6115 88.1275 113.2301 116.0184 120.1571 116.9145 107.7811 84.8066 112.1628 113.7971 133.5256 135.1162 91.2754 118.6034 114.8192 126.4652 124.9693 121.4243 113.6028 116.2444 108.2896 104.7953 110.8624 109.4781 106.6043 107.5607 109.9974 107.5212 111.5777 111.3001 108.7965 122.7879 121.9215 115.2715 129.0142 114.0513 116.9266 113.9205 111.3503 105.6876 108.3912 110.4944 106.7573 122.4947 110.4174 127.0367 123.5871 111.1802 125.2326 113.6179 122.5896 123.7905 112.6543 123.8086 123.537 111.5459 119.8407 128.5965 109.9995 110.0332 109.7087 107.4473 109.7981 109.8238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 11 11 11 25 25 21 21 22 22 22 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 18 18 18 27 27 27 12 12 27 27 1 1 1 9 9 9 28 28 28 10 10 11 11 29 29 9 9 19 19 9 9 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 10 10 10 18 18 34 34 35 35 2 2 20 20 4 4 4 8 8 8 21 21 36 36 23 23 37 37 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 16 16 16 21 21 25 25 17 17 17 22 22 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 24 24 24 24 25 25 25 25 9 12 28 15 30 31 20 23 24 38 15 32 33 8 26 1 12 28 1 12 28 3 12 3 12 15 19 15 19 11 13 29 11 13 29 6 20 6 20 10 13 29 10 13 29 10 13 29 3 9 3 9 3 9 16 17 16 17 5 7 5 7 1 30 31 1 30 31 4 32 33 4 32 33 21 34 35 21 34 35 2 23 2 23 2 23 24 36 24 36 39 40 41 39 40 41 25 37 25 37 2 38 2 38 54.8871 153.9731 -70.7753 -46.8487 78.6817 -167.8287 -177.2046 0.3629 -0.5336 -179.1638 172.8299 -65.4578 52.866 0.099 -179.9439 112.4836 -6.2912 -123.9097 -46.4144 -165.1892 77.1923 -170.6306 6.3304 -13.9398 163.0212 11.7844 -164.6151 -138.6274 44.9731 121.1511 -138.622 -8.9778 -60.5571 39.6698 169.314 -0.0791 -178.5178 -178.3642 3.1971 11.3098 -106.9108 139.4821 123.8307 5.6101 -107.997 -121.1336 120.6458 7.0387 49.6599 -127.2175 170.9639 -5.9134 -77.079 106.0436 1.1506 -178.1078 177.0864 -2.1721 38.8809 -142.0508 -137.188 41.8803 23.8535 -100.364 142.3025 -156.8371 78.9455 -38.3881 121.261 0.5386 -121.2027 -58.0759 -178.7983 59.4605 52.215 175.1692 -69.2791 -129.3314 -6.3772 109.1745 -58.497 124.3591 176.9481 -0.1957 60.2916 -116.8523 -0.1135 -179.6205 177.3162 -2.1907 -59.1156 59.0699 -179.9962 120.8406 -120.9738 -0.04 -0.2933 179.5964 179.2068 -0.9035 0.5638 179.0435 -179.3263 -0.8466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00086 0.00108 0.00178 0.00191 0.00233 0.00270 0.00349 0.00394 0.00633 0.00898 0.01285 0.01307 0.01389 0.01446 0.01454 0.01605 0.01845 0.02092 0.02139 0.02398 0.03147 0.03548 0.03873 0.03944 0.04221 0.04547 0.04694 0.04712 0.04906 0.05252 0.05495 0.05562 0.05589 0.05605 0.05779 0.06161 0.06670 0.07092 0.07699 0.08571 0.09122 0.09394 0.09481 0.09486 0.10470 0.10796 0.11077 0.11750 0.12051 0.12383 0.12949 0.13008 0.13152 0.13884 0.15118 0.15225 0.15973 0.16154 0.17159 0.17564 0.17676 0.18632 0.19117 0.19642 0.19856 0.20495 0.20716 0.20921 0.21410 0.21599 0.22271 0.22398 0.22654 0.23329 0.23855 0.24592 0.24910 0.26364 0.26564 0.27773 0.29399 0.31412 0.32050 0.32560 0.32827 0.32943 0.33331 0.33995 0.34070 0.34197 0.34216 0.34291 0.34550 0.34571 0.34759 0.34861 0.35509 0.36073 0.36525 0.36637 0.36771 0.37407 0.38229 0.38746 0.40714 0.45292 0.45681 0.47030 0.47194 0.50710 0.58788 0.60457 0.76317 0.81107 0.85286 0.85478 Angle between quadratic step and forces= 75.66 degrees. 1 2 0.00003737 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 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 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 3.46291 3.48936 3.30891 3.28549 2.28799 2.76769 2.54306 2.36849 2.32176 2.37556 2.30036 2.76063 2.61877 2.65738 2.70858 2.58167 1.90927 2.95471 2.06445 2.93567 2.06278 2.55905 2.93206 2.87014 2.83628 2.06893 2.06855 2.05540 2.07108 2.89100 2.84083 2.06597 2.07522 2.59026 2.85226 2.70182 2.04983 2.58196 2.04851 2.04344 2.06680 2.06680 2.05872 1.62778 1.60154 2.02720 1.66077 2.21739 2.32880 2.13352 2.07109 2.07820 1.93339 2.05039 1.91308 1.53811 1.97624 2.02490 2.09714 2.04054 1.88114 1.48015 1.95761 1.98613 2.33046 2.35822 1.59306 2.07002 2.00397 2.20723 2.18112 2.11925 1.98274 2.02885 1.89001 1.82902 1.93491 1.91075 1.86060 1.87729 1.91982 1.87660 1.94740 1.94255 1.89886 2.14305 2.12793 2.01187 2.25172 1.99057 2.04075 1.98829 1.94343 1.84460 1.89178 1.92849 1.86327 2.13794 1.92715 2.21721 2.15700 1.94046 2.18572 1.98301 2.13959 2.16055 1.96619 2.16087 2.15613 1.94684 2.09162 2.24443 1.91985 1.92044 1.91478 1.87531 1.91634 1.91679 0.95796 2.68734 -1.23526 -0.81766 1.37325 -2.92916 -3.09280 0.00633 -0.00931 -3.12700 3.01645 -1.14245 0.92269 0.00173 -3.14061 1.96321 -0.10980 -2.16263 -0.81008 -2.88309 1.34726 -2.97807 0.11049 -0.24330 2.84526 0.20568 -2.87308 -2.41950 0.78493 2.11449 -2.41941 -0.15669 -1.05692 0.69237 2.95509 -0.00138 -3.11572 -3.11304 0.05580 0.19739 -1.86595 2.43442 2.16125 0.09791 -1.88490 -2.11418 2.10567 0.12285 0.86673 -2.22036 2.98388 -0.10321 -1.34528 1.85081 0.02008 -3.10857 3.09074 -0.03791 0.67860 -2.47925 -2.39438 0.73095 0.41632 -1.75168 2.48365 -2.73732 1.37786 -0.67000 2.11640 0.00940 -2.11539 -1.01362 -3.12062 1.03778 0.91132 3.05728 -1.20915 -2.25726 -0.11130 1.90545 -1.02097 2.17048 3.08833 -0.00342 1.05229 -2.03946 -0.00198 -3.13497 3.09475 -0.03824 -1.03176 1.03096 -3.14153 2.10907 -2.11139 -0.00070 -0.00512 3.13455 3.12775 -0.01577 0.00984 3.12490 -3.12983 -0.01478 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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5.873555 6.426154 8.574321 9.144573 8.834404 10.437830 4.034651 9.300944 2.874986 2.158041 12.675417 1.084724 2.223928 3.350467 13.714137 4.252531 7.928134 6.189204 9.546966 9.158630 10.799334 10.456853 2.535404 3.605253 0.000000 9.496187 3.623940 8.081593 13.797719 11.264513 6.099377 11.939896 15.388788 9.542374 6.589806 9.172125 7.759053 8.338393 10.722065 11.440863 11.194812 12.784380 5.752045 11.303072 4.757175 3.364224 15.042435 2.223520 1.084025 2.162980 16.045452 6.549625 9.861414 7.772822 11.828264 11.624058 13.073670 12.901527 4.881481 5.346385 2.636234 0.000000 9.837157 2.462318 8.623739 14.172617 11.553701 5.468104 12.650829 16.016627 9.817211 6.833358 9.242691 7.809865 8.677629 11.151397 11.904510 11.566964 13.356190 5.661129 11.797056 5.006466 3.557657 15.487350 3.376583 2.208951 1.081340 16.307374 7.162981 9.672765 7.476345 11.988676 12.156262 13.688243 13.644743 5.651247 5.357999 4.359058 2.640462 0.000000 6.929712 13.933760 8.863168 2.630974 6.564140 10.855512 6.169677 3.127035 6.734457 9.557017 7.008290 8.482657 8.099482 5.727697 4.871516 5.171578 4.021059 10.647090 6.069245 11.763891 13.110419 2.145579 14.011978 15.256709 15.352023 1.093703 9.630081 6.608040 8.875302 4.592671 5.290564 4.262390 4.555036 11.629313 11.840041 13.874428 16.109726 16.231017 0.000000 6.373815 13.670737 9.113298 2.631151 7.337943 10.692537 6.730630 3.128078 6.872264 9.317191 6.893630 8.442183 8.250872 5.950842 4.806163 4.650532 4.020811 10.377173 6.645551 11.333054 12.759945 2.146004 13.661739 14.967432 15.108380 1.093702 9.292649 6.564306 8.947012 4.050515 4.472891 4.630791 4.219831 11.136508 11.288442 13.478487 15.826936 16.030952 1.763427 0.000000 7.721197 15.051610 9.896376 3.283897 7.744636 12.059282 6.867963 2.579195 7.834892 10.563744 8.131185 9.625501 9.188883 6.704509 5.671216 5.899916 4.516998 11.711479 7.041907 12.691229 14.084724 2.138705 14.909180 16.217360 16.422445 1.089428 10.487929 7.882351 10.156057 5.486665 5.687882 4.777159 4.652330 12.431115 12.743055 14.664807 17.029352 17.352395 1.786109 1.786389 0.000000 0.4941145 0.0606028 0.0571013 1 -1976.13057535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.81D-14 1.00D-09 XBig12= 2.65D+02 5.97D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.81D-14 1.00D-09 XBig12= 4.73D+01 9.42D-01. 123 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 6.53D-01 1.07D-01. 123 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 4.31D-03 8.57D-03. 123 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 9.91D-06 4.61D-04. 111 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 1.24D-08 8.14D-06. 31 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 1.45D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 1.56D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.67D-15 Solved reduced A of dimension 760 with 126 vectors. Isotropic polarizability for W= 0.000000 298.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5804.800S 2021-10-18T06:37:48.000 -19.13097 -19.06524 -19.06453 -14.38011 -14.37993 -10.31711 -10.30519 -10.30206 -10.26190 -10.25680 -10.24949 -10.23530 -10.22377 -10.22372 -10.22338 -10.21387 -10.21076 -10.20007 -10.19120 -10.19087 -10.19036 -7.96609 -7.94306 -5.93011 -5.92644 -5.92322 -5.90777 -5.90504 -5.89764 -1.09685 -1.05703 -1.04780 -1.01018 -1.00134 -0.98325 -0.93624 -0.91254 -0.87766 -0.83075 -0.80029 -0.78098 -0.76491 -0.73148 -0.72997 -0.70108 -0.68436 -0.66992 -0.62769 -0.60156 -0.59755 -0.56190 -0.55745 -0.55113 -0.53602 -0.51409 -0.50283 -0.49779 -0.49287 -0.48815 -0.48334 -0.47452 -0.46829 -0.45670 -0.44874 -0.44665 -0.43482 -0.42452 -0.41946 -0.41614 -0.41020 -0.40507 -0.40374 -0.39666 -0.39453 -0.39008 -0.38117 -0.37531 -0.37043 -0.36890 -0.36596 -0.36312 -0.35988 -0.35558 -0.33914 -0.33184 -0.30110 -0.30030 -0.28964 -0.27460 -0.27396 -0.25905 -0.24870 -0.24070 -0.22871 -0.22646 -0.22305 -0.21692 -0.20537 -0.02486 -0.01515 0.01152 0.01283 0.02428 0.03181 0.03804 0.06312 0.06849 0.08160 0.10024 0.10543 0.11119 0.11208 0.11933 0.12217 0.13411 0.14011 0.14533 0.15638 0.15888 0.16323 0.17277 0.17780 0.17825 0.18285 0.19093 0.19189 0.20975 0.21483 0.22186 0.23093 0.24143 0.24570 0.25757 0.26471 0.27397 0.27980 0.28650 0.29849 0.30806 0.31422 0.33203 0.33675 0.34540 0.35285 0.36368 0.37329 0.37790 0.38461 0.39545 0.40320 0.41179 0.41684 0.43185 0.44930 0.46492 0.47641 0.49046 0.49199 0.50576 0.51332 0.51856 0.52753 0.53013 0.53633 0.54013 0.54653 0.55042 0.55660 0.56491 0.56888 0.57782 0.57867 0.59443 0.59747 0.60432 0.61161 0.61534 0.62487 0.62565 0.63696 0.64144 0.64622 0.65537 0.65962 0.66304 0.67993 0.68665 0.68838 0.69798 0.70499 0.71374 0.73184 0.74439 0.74726 0.76734 0.77075 0.77606 0.78413 0.79001 0.80059 0.80262 0.80778 0.81165 0.82776 0.83323 0.83750 0.83924 0.84107 0.84381 0.85063 0.85797 0.85905 0.86864 0.87065 0.87446 0.87910 0.88634 0.88936 0.89759 0.89857 0.90212 0.91010 0.92293 0.92832 0.93362 0.94769 0.95053 0.95818 0.96699 0.97598 0.98626 0.99489 0.99821 0.99957 1.00339 1.01667 1.02231 1.02839 1.03460 1.04257 1.05918 1.06356 1.07298 1.08187 1.08842 1.09642 1.11756 1.12626 1.14240 1.14614 1.14808 1.15779 1.17880 1.18251 1.19795 1.20689 1.22355 1.23628 1.25167 1.27421 1.27601 1.30362 1.31567 1.32367 1.34371 1.35075 1.36071 1.37481 1.38332 1.39264 1.40352 1.43148 1.43858 1.44896 1.46150 1.47151 1.49315 1.50101 1.52049 1.52663 1.53549 1.54257 1.56487 1.58980 1.59987 1.61037 1.63110 1.65063 1.67044 1.67223 1.68418 1.69030 1.71026 1.71822 1.72265 1.73025 1.74301 1.75437 1.76619 1.77869 1.78837 1.79617 1.80384 1.80900 1.81940 1.82332 1.83159 1.83969 1.84676 1.85794 1.86091 1.87428 1.87967 1.88730 1.89518 1.89830 1.90166 1.90270 1.92049 1.92721 1.93632 1.94890 1.95055 1.95912 1.96625 1.97660 1.98204 1.98973 2.00475 2.01130 2.02489 2.02941 2.03530 2.04346 2.05012 2.06450 2.06999 2.07420 2.08644 2.09772 2.10540 2.12067 2.12513 2.14375 2.14933 2.15270 2.15767 2.18260 2.19448 2.20240 2.21710 2.22744 2.23035 2.24906 2.25259 2.26304 2.27166 2.28332 2.30482 2.31240 2.32246 2.32968 2.35038 2.36215 2.37255 2.38008 2.39615 2.41950 2.43794 2.44270 2.45141 2.46059 2.48524 2.48663 2.49961 2.52269 2.53003 2.53070 2.53164 2.55250 2.56152 2.56942 2.58118 2.58704 2.58891 2.60128 2.61531 2.61843 2.63617 2.64940 2.65396 2.66596 2.67585 2.69560 2.69882 2.71271 2.72096 2.72751 2.75194 2.75950 2.76642 2.76912 2.79300 2.82247 2.83321 2.83470 2.86649 2.87376 2.87806 2.88440 2.89353 2.90490 2.91745 2.93989 2.95775 2.96613 2.97448 3.00453 3.01663 3.05831 3.09418 3.10754 3.11610 3.13249 3.17872 3.22869 3.23146 3.24800 3.27106 3.27889 3.30113 3.31687 3.33856 3.37814 3.41760 3.43767 3.44599 3.45059 3.46313 3.48725 3.53149 3.70837 3.90225 3.94297 3.95369 4.02034 4.06763 4.12343 4.13031 4.15168 4.16872 4.17050 4.17784 4.22743 4.24693 4.29441 4.32200 4.37832 4.40525 4.47879 4.49088 4.51693 4.58528 4.61572 4.62822 4.67708 4.69976 4.95260 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 S S O O O O O O N N 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 0.063111 0.226761 -0.510237 -0.471678 -0.634418 -0.540819 -0.636193 -0.518472 -0.480774 -0.509509 -0.062866 -0.060867 0.579738 0.203852 0.011821 -0.389569 0.000686 0.599877 0.483008 -0.312461 -0.140077 0.602632 -0.083442 -0.069954 -0.314489 -0.388695 0.300648 0.166795 0.173819 0.168282 0.156125 0.139915 0.120942 0.142073 0.169933 0.111367 0.111939 0.146000 0.153373 0.152753 0.139070 -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 26 S S O O O O O O N N C C C C C C C C C C C C C C C C 0.063111 0.226761 -0.510237 -0.471678 -0.634418 -0.540819 -0.636193 -0.518472 -0.480774 -0.208861 0.103929 0.112953 0.579738 0.203852 0.011821 -0.065162 0.261542 0.599877 0.483008 -0.000455 -0.140077 0.602632 0.027925 0.041985 -0.168489 0.056501 -1.00000 379.246 -14.494 267.649 45.219 0.742 248.186 397.663 -14.451 339.106 65.507 17.059 314.891 -7.4280 -0.0021 0.0002 0.0021 4.0895 4.3131 11.1288 13.3926 21.6285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6409 13.3406 21.5747 22.6134 30.3037 36.6114 43.0911 44.7664 52.9996 68.4579 85.5985 103.6373 115.8132 139.4483 146.2285 163.0311 171.0872 187.6369 216.1330 235.7593 252.0652 280.9178 294.2270 300.1173 325.7184 353.8666 400.5769 430.2896 437.6669 475.7933 479.2241 490.9724 505.1593 546.6481 566.9853 580.5546 601.9134 603.9823 613.0759 624.5689 650.5208 670.0997 706.1901 708.3657 737.5237 746.9813 762.9581 772.2510 792.2397 799.4976 820.3336 845.5897 859.8379 885.9113 906.3404 916.8751 927.8301 941.7345 954.7954 962.8007 975.8512 1008.0667 1038.1307 1043.4969 1062.8852 1063.7141 1075.3819 1102.0500 1137.1914 1145.9932 1180.9296 1190.7104 1205.2611 1208.2839 1226.1540 1250.4104 1263.0876 1265.2699 1271.6441 1278.4606 1299.3369 1313.8815 1341.8781 1363.8632 1369.8020 1373.2633 1398.4865 1410.5683 1412.5112 1463.8385 1465.3011 1471.6054 1477.7734 1499.9520 1515.8479 1552.5052 1599.1417 1676.3437 1720.5186 1748.8622 1788.7535 1840.9640 3040.8180 3054.1110 3060.4142 3067.8561 3100.5923 3105.4346 3112.2654 3133.0324 3135.5223 3173.2985 3178.7777 3211.9670 3226.6517 3264.9745 3636.8606 6.7266 6.3161 6.6379 7.5682 2.7698 6.8307 4.4867 1.7559 5.2007 9.9286 6.3433 7.4644 11.0797 10.1927 3.8502 4.2790 4.8489 8.8366 7.6677 6.1326 6.6956 7.3988 5.9933 3.9925 3.7499 4.0048 4.8230 6.4004 4.4900 2.6955 4.9013 1.9683 5.6473 5.4147 3.0411 4.4410 2.9223 2.7107 5.2394 5.8133 5.2208 5.1467 5.5347 1.1913 7.5416 4.9922 5.8764 6.5850 9.2286 5.0679 6.7688 1.5648 3.5398 1.8456 4.3625 1.3462 4.5995 2.3967 3.0479 3.4518 5.0221 3.8545 2.0677 2.9351 1.7982 1.6428 3.5133 1.2312 2.6296 2.3043 1.4452 2.7879 1.7254 1.5017 1.7056 1.1544 1.8764 1.5519 2.0802 1.4391 1.2451 2.3691 1.5116 2.1675 6.7332 1.8353 2.2117 1.7541 2.0108 1.0949 1.0921 1.0541 1.0451 6.4953 1.0846 1.8613 5.4654 8.7463 12.3181 8.7982 10.9313 12.8998 1.0667 1.0680 1.0599 1.0367 1.0879 1.1042 1.0965 1.0842 1.1011 1.0975 1.1042 1.0897 1.0949 1.0980 1.0784 0.0004 0.0007 0.0018 0.0023 0.0015 0.0054 0.0049 0.0021 0.0086 0.0274 0.0274 0.0472 0.0876 0.1168 0.0485 0.0670 0.0836 0.1833 0.2110 0.2008 0.2506 0.3440 0.3057 0.2119 0.2344 0.2955 0.4560 0.6982 0.5067 0.3595 0.6632 0.2795 0.8491 0.9533 0.5760 0.8819 0.6238 0.5826 1.1603 1.3361 1.3017 1.3616 1.6262 0.3522 2.4170 1.6412 2.0154 2.3138 3.4127 1.9086 2.6838 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