Gaussian 16 GINC-DIZZY GMALLOCI penicillinV opt 6-31G** ES64L-G16RevA.03 17-Apr-2018 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 332.2465999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;2;3;4;5;6;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0256,-1.293,-1.1701;-2.0238,1.9566,1.8051;-5.9785,-.6601,1.3753;-5.5629,1.3847,.4576;1.5182,1.3613,-1.8035;3.6405,-.0589,-.9402;-3.0144,.7985,.0029;.1548,.58,-.0913;-2.1766,.5307,-1.1697;-3.7193,-1.4719,-.4156;-3.8134,-.2761,.5564;-1.0592,1.3167,-.4702;-2.0645,1.5037,.6837;-4.7481,-1.4497,-1.5542;-3.7928,-2.8048,.3313;-5.1907,.2645,.7736;1.3517,.6699,-.8023;2.4443,-.1875,-.2015;4.8218,-.2097,-.2529;4.8659,-1.0432,.8561;5.952,.4744,-.6785;6.0642,-1.1954,1.5537;7.1503,.322,.0192;7.2063,-.5129,1.1352;.1674,-.0303,.7134;-2.4034,.9363,-2.1557;-3.4511,-.5899,1.5353;-.5143,2.1176,-.9699;-5.0016,-2.472,-1.8348;-5.647,-.9307,-1.2216;-4.3263,-.9307,-2.4149;-3.7826,-2.6204,1.4055;-4.7127,-3.3229,.0603;-2.9354,-3.4209,.0603;2.1479,-1.2304,-.314;2.673,.2104,.7872;3.9686,-1.5729,1.176;5.8991,1.1246,-1.5517;6.1081,-1.8477,2.4259;8.0429,.8553,-.3077;8.1426,-.632,1.6803; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 penicillinV 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 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 18 19 9 11 13 12 17 25 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 35 36 20 21 22 37 23 38 24 39 24 40 41 1.8299 1.8628 1.2101 1.3556 1.222 1.2281 1.4118 1.375 1.4658 1.449 1.365 1.4697 1.3951 1.01 1.5348 1.09 1.5439 1.5347 1.5297 1.4955 1.09 1.5418 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5132 1.09 1.09 1.388 1.388 1.3949 1.09 1.395 1.09 1.3948 1.09 1.3949 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 A76 A77 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 35 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 24 24 24 10 19 11 13 13 17 25 25 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 35 36 35 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 91.1802 117.1556 119.0295 95.4875 125.1963 123.0238 121.2377 115.7386 103.2624 116.7687 112.817 87.5909 122.4595 111.9142 103.6529 107.916 108.9745 114.5208 111.3811 110.0382 107.4765 107.1721 111.9197 115.3133 108.795 106.2463 117.5264 113.9813 94.22 85.9 122.0947 125.4453 132.7646 135.8101 91.0207 109.4714 109.4715 109.4711 109.4709 109.4709 109.4714 109.471 109.4714 109.4712 109.4715 109.4714 109.4708 124.266 110.6797 125.0541 124.6183 123.0102 112.3715 110.6356 105.2823 105.2823 107.7423 107.7423 120.0 119.5076 119.4883 121.0041 119.4984 120.0073 120.4943 119.4898 120.0082 120.502 119.9996 120.0053 119.9951 120.0027 120.0022 119.9951 120.0054 119.9931 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 19 19 19 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 21 21 6 6 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 18 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 12 26 11 14 15 17 35 36 20 21 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 35 36 6 35 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 31.3692 125.4135 -102.8481 -36.4057 85.4235 -155.107 149.8557 -94.011 33.7224 29.9955 -149.9811 -18.9681 -135.9189 109.5019 116.7198 -0.2309 -114.8102 -8.0869 -132.5912 111.3057 -129.774 105.7217 -10.3814 -173.1425 0.2297 -41.5127 131.8595 103.4923 -158.2522 -26.242 -76.5074 21.748 153.7583 -0.0068 179.9641 179.993 -0.0361 11.5261 -103.4437 126.6641 115.1738 0.204 -129.6881 -120.6256 124.4046 -5.4876 30.5512 149.979 -90.8193 -86.7554 32.6723 151.8741 147.5797 -92.9926 26.2092 96.063 -143.9372 -23.9367 -149.0938 -29.0939 90.9065 -22.7304 97.2695 -142.7301 107.363 -132.6367 -12.6371 -6.3818 113.6185 -126.3819 -134.4947 -14.4944 105.5052 -175.928 3.9557 64.4765 -115.6398 -56.1246 123.7591 54.4243 -118.5934 172.7987 -0.219 -60.1278 126.8546 0.557 -114.0379 115.1519 -179.4145 65.9906 -64.8196 -179.9606 0.039 0.0157 -179.9847 179.9651 -0.0351 -0.0112 179.9886 -0.0139 179.9862 179.9865 -0.0134 0.0049 -179.9954 -179.9949 0.0048 0.0078 -179.9921 -179.9923 0.0078 -0.0033 179.9966 179.997 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00127 0.00237 0.00328 0.00342 0.00410 0.00528 0.00734 0.00838 0.01493 0.01567 0.01948 0.02154 0.02157 0.02159 0.02173 0.02191 0.02203 0.02215 0.02315 0.02389 0.02676 0.03394 0.03630 0.04103 0.04262 0.04333 0.04754 0.05140 0.05445 0.05466 0.05754 0.05802 0.05893 0.06198 0.06670 0.06977 0.07135 0.07475 0.07666 0.08100 0.08476 0.09452 0.10615 0.11503 0.12530 0.13759 0.15346 0.15636 0.15892 0.15974 0.15997 0.15999 0.16001 0.16004 0.16063 0.16097 0.16212 0.16472 0.16675 0.17052 0.17977 0.20868 0.21828 0.22002 0.22063 0.22391 0.23232 0.23575 0.23862 0.23923 0.24585 0.25086 0.25534 0.25880 0.26232 0.27157 0.27794 0.30003 0.30853 0.31299 0.31571 0.33100 0.34022 0.34716 0.34765 0.34777 0.34788 0.34807 0.34810 0.34813 0.34814 0.34816 0.34823 0.34833 0.34851 0.34925 0.35009 0.35165 0.35560 0.36172 0.37161 0.42287 0.43046 0.44510 0.46011 0.46401 0.46463 0.46499 0.46608 0.47252 0.47996 0.53379 0.61910 0.91652 0.92936 0.99820 -1.28428100e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.47483 3.58180 2.29359 2.38180 2.36510 2.31400 2.67119 2.58953 2.77847 2.77196 2.60903 2.70574 2.58056 1.91167 2.95303 2.06259 2.97226 2.90519 2.89173 2.96626 2.07090 2.94034 2.06246 2.06541 2.06723 2.06584 2.06714 2.06659 2.06798 2.89261 2.07496 2.07801 2.64491 2.65128 2.64485 2.04705 2.62871 2.05084 2.63331 2.05245 2.64542 2.05241 2.05096 1.56592 2.06452 2.07231 1.63667 2.19494 2.13718 2.05847 2.08747 1.81657 2.05755 1.94422 1.54483 2.01558 2.03847 1.83579 1.89198 1.90788 1.96202 1.93611 1.92686 1.86197 2.01446 1.86431 1.95421 1.89409 1.87017 2.09114 2.05376 1.88209 1.46205 1.96667 1.98442 2.30364 2.36989 1.60741 1.92706 1.90495 1.95455 1.89566 1.89442 1.88590 1.94499 1.87893 1.94575 1.89401 1.89703 1.90202 2.25063 1.97984 2.05264 2.15900 2.14541 1.97824 1.88128 1.94259 1.94170 1.92710 1.88976 1.88110 2.17604 2.01185 2.09529 2.08175 2.11601 2.08542 2.09327 2.07159 2.11832 2.11180 2.07522 2.09616 2.10320 2.08294 2.09704 2.08105 2.10126 2.10087 0.60050 2.27394 -1.58255 -0.60841 1.49373 -2.68825 3.09852 -1.06901 1.02919 0.01061 -3.13238 -0.47173 -2.53852 1.66501 1.88021 -0.18658 -2.26624 0.01680 -2.16638 2.03991 -2.06307 2.03693 -0.03996 -2.88929 0.18746 -0.62237 2.45438 2.27364 -2.27883 -0.00638 -0.88046 0.85026 3.12270 -0.04379 3.06371 3.11051 -0.06517 0.39721 -1.66953 2.63942 2.23272 0.16598 -1.80826 -1.99143 2.22501 0.25077 0.43406 2.65348 -1.56901 -1.62125 0.59816 2.65886 2.49495 -1.56882 0.49188 1.02724 3.10979 -1.08594 3.04898 -1.15165 0.93580 -1.06211 1.02044 3.10789 0.96198 3.03695 -1.16102 -1.05461 1.02036 3.10557 3.04171 -1.16651 0.91870 -2.94199 0.21184 1.20655 -1.92281 -0.86834 2.28549 0.79250 -2.27997 2.89555 -0.17692 -1.43168 1.77903 -0.34972 -2.47501 1.75258 2.82566 0.70037 -1.35522 3.14148 0.00208 0.00134 -3.13806 -3.14102 0.00101 -0.00075 3.14128 -0.00104 -3.14148 3.13840 -0.00204 -0.00016 -3.14138 3.14098 -0.00024 0.00015 -3.14081 3.14057 -0.00039 0.00046 3.14142 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-0.00000 -0.00000 -0.00000 3.47483 3.58180 2.29359 2.38180 2.36510 2.31400 2.67119 2.58953 2.77847 2.77196 2.60903 2.70574 2.58056 1.91167 2.95303 2.06259 2.97226 2.90519 2.89173 2.96626 2.07090 2.94034 2.06246 2.06541 2.06723 2.06584 2.06714 2.06659 2.06798 2.89261 2.07496 2.07801 2.64491 2.65128 2.64485 2.04705 2.62871 2.05084 2.63331 2.05245 2.64542 2.05241 2.05096 1.56592 2.06452 2.07231 1.63667 2.19494 2.13718 2.05847 2.08747 1.81657 2.05755 1.94422 1.54483 2.01558 2.03847 1.83579 1.89198 1.90788 1.96202 1.93611 1.92686 1.86197 2.01446 1.86431 1.95421 1.89409 1.87017 2.09114 2.05376 1.88209 1.46205 1.96667 1.98442 2.30364 2.36989 1.60741 1.92706 1.90495 1.95455 1.89566 1.89442 1.88590 1.94499 1.87893 1.94575 1.89401 1.89703 1.90202 2.25063 1.97984 2.05264 2.15900 2.14541 1.97824 1.88128 1.94259 1.94170 1.92710 1.88976 1.88110 2.17604 2.01185 2.09529 2.08175 2.11601 2.08542 2.09327 2.07159 2.11832 2.11180 2.07522 2.09616 2.10320 2.08294 2.09704 2.08105 2.10126 2.10087 0.60050 2.27394 -1.58255 -0.60841 1.49373 -2.68825 3.09852 -1.06901 1.02920 0.01060 -3.13238 -0.47174 -2.53852 1.66500 1.88020 -0.18658 -2.26624 0.01680 -2.16638 2.03991 -2.06307 2.03694 -0.03996 -2.88929 0.18746 -0.62237 2.45438 2.27364 -2.27883 -0.00638 -0.88046 0.85026 3.12270 -0.04379 3.06371 3.11051 -0.06517 0.39721 -1.66953 2.63942 2.23272 0.16598 -1.80826 -1.99143 2.22501 0.25078 0.43406 2.65347 -1.56901 -1.62125 0.59816 2.65886 2.49495 -1.56883 0.49187 1.02724 3.10979 -1.08595 3.04898 -1.15165 0.93580 -1.06211 1.02044 3.10789 0.96198 3.03695 -1.16102 -1.05461 1.02036 3.10557 3.04171 -1.16651 0.91870 -2.94199 0.21184 1.20655 -1.92281 -0.86834 2.28549 0.79250 -2.27997 2.89555 -0.17693 -1.43168 1.77903 -0.34971 -2.47500 1.75259 2.82567 0.70038 -1.35521 3.14148 0.00207 0.00134 -3.13806 -3.14102 0.00101 -0.00075 3.14128 -0.00104 -3.14148 3.13840 -0.00204 -0.00016 -3.14138 3.14098 -0.00024 0.00015 -3.14081 3.14057 -0.00039 0.00046 3.14142 -3.14150 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.869351e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 18 19 9 11 13 12 17 25 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 35 36 20 21 22 37 23 38 24 39 24 40 41 1.8388 1.8954 1.2137 1.2604 1.2516 1.2245 1.4135 1.3703 1.4703 1.4669 1.3806 1.4318 1.3656 1.0116 1.5627 1.0915 1.5729 1.5374 1.5302 1.5697 1.0959 1.556 1.0914 1.093 1.0939 1.0932 1.0939 1.0936 1.0943 1.5307 1.098 1.0996 1.3996 1.403 1.3996 1.0833 1.3911 1.0853 1.3935 1.0861 1.3999 1.0861 1.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 35 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 24 24 24 10 19 11 13 13 17 25 25 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 35 36 35 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 89.7205 118.2884 118.7347 93.7742 125.7608 122.4512 117.9417 119.6033 104.0818 117.889 111.3958 88.5124 115.4843 116.7955 105.1833 108.4024 109.3132 112.4155 110.9309 110.4012 106.6832 115.4199 106.8168 111.968 108.5232 107.153 119.8134 117.6715 107.8361 83.7694 112.6818 113.699 131.9891 135.7846 92.0979 110.4124 109.1456 111.9874 108.6135 108.5421 108.0543 111.4398 107.655 111.4835 108.519 108.6919 108.9779 128.9513 113.4363 117.6079 123.7017 122.9231 113.3449 107.7892 111.3021 111.251 110.4145 108.2752 107.7791 124.678 115.2706 120.0514 119.2757 121.2386 119.4855 119.9356 118.6936 121.3708 120.9973 118.9013 120.1013 120.5046 119.3436 120.1518 119.2354 120.3934 120.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 19 19 19 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 21 21 6 6 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 18 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 12 26 11 14 15 17 35 36 20 21 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 35 36 6 35 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 34.4059 130.2874 -90.6736 -34.8594 85.5846 -154.0255 177.532 -61.2498 58.9683 0.6077 -179.472 -27.0284 -145.4463 95.3978 107.7278 -10.6901 -129.846 0.9625 -124.1247 116.878 -118.2051 116.7077 -2.2895 -165.5442 10.7404 -35.6592 140.6255 130.2702 -130.5671 -0.3656 -50.4466 48.716 178.9176 -2.5091 175.5377 178.2192 -3.7339 22.7586 -95.657 151.2277 127.9253 9.5097 -103.6056 -114.1008 127.4837 14.3683 24.87 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 332.2465999999998 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4.67755 4.78688 4.84919 4.88832 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 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 H H 0.019983 -0.524252 -0.653723 -0.647074 -0.542792 -0.532937 -0.422237 -0.512096 -0.064569 -0.129653 0.017734 -0.040237 0.566896 -0.299532 -0.314857 0.530459 0.566163 -0.020176 0.344631 -0.141652 -0.136397 -0.114060 -0.103972 -0.106120 0.298416 0.156196 0.110039 0.168820 0.111080 0.123854 0.112684 0.113249 0.131251 0.110608 0.142226 0.156577 0.112882 0.103660 0.105614 0.104638 0.098676 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.0520 -7.7912 -0.6322 25.2903 -301.1767 -162.1667 -153.3625 11.2930 18.9864 -4.5274 -95.6081 43.4019 52.2061 11.2930 18.9864 -4.5274 1141.3303 19.4425 2.4831 41.6682 -114.7061 -49.6858 51.0812 2.7429 11.8242 -19.1717 -22534.8856 -1554.5947 -860.3121 113.9050 104.5942 -223.2367 -18.1829 -202.5000 -61.1571 -3299.8650 -3044.8806 -414.3104 -47.1549 -42.9548 -95.8235 0 -1503.9189682 4.046E-9 2.649E-6 -71.082252,32.2682717,38.8139802,8.3960492,14.1158945,-3.365978 C01 [X(C16H17N2O5S1)] 9.0907126 -3.2090637 -0.307027 0.000000434 -0.000000728 0.000000834 -0.000000640 0.000004601 -0.000005423 -0.000000598 0.000003999 -0.000004370 0.000000888 0.000001232 -0.000007350 0.000001495 -0.000002251 -0.000003779 0.000000564 -0.000001963 0.000000571 0.000000295 0.000001110 -0.000004214 0.000000249 0.000000071 -0.000001393 0.000000826 -0.000001472 -0.000002778 -0.000000604 0.000000616 -0.000000260 -0.000000072 0.000002194 -0.000003143 0.000000821 -0.000000194 -0.000003597 0.000000151 0.000002361 -0.000004534 0.000000785 -0.000001595 -0.000000773 -0.000001143 0.000002536 0.000001745 0.000000017 0.000002635 -0.000005304 0.000000491 -0.000000962 -0.000001898 -0.000000001 -0.000000313 0.000000585 0.000000240 -0.000001733 0.000002381 -0.000000845 0.000000228 0.000004399 0.000000823 -0.000003535 0.000002284 -0.000001249 0.000000449 0.000006099 0.000000457 -0.000003433 0.000004153 -0.000000665 -0.000001368 0.000005997 -0.000000397 0.000001122 0.000000101 0.000001716 -0.000003144 -0.000003390 -0.000001037 0.000004368 -0.000002648 0.000001449 -0.000001333 -0.000005244 0.000000779 -0.000002809 0.000001090 0.000000524 -0.000000743 -0.000001534 0.000001452 -0.000002910 -0.000002438 -0.000001818 0.000004002 0.000002308 -0.000001396 0.000003535 0.000000907 -0.000001149 0.000001372 0.000003710 -0.000000313 -0.000000348 0.000002503 -0.000000658 0.000001846 0.000000131 -0.000001423 0.000001718 0.000004453 0.000001612 -0.000005035 0.000000789 -0.000002067 0.000001953 0.000007604 0.000000930 -0.000004790 0.000004000 -0.000000922 -0.000001291 0.000007425 332.2465999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;2;3;4;5;6;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0607,-1.5731,-.8601;-2.1068,1.6147,1.9258;-6.4456,-.3936,.8187;-5.7554,1.3655,-.4333;1.581,2.0689,-.9091;3.7945,.6538,-.3861;-3.0632,.7043,-.0434;.2372,.4788,.0321;-2.1019,.2542,-1.0609;-3.9024,-1.5562,-.4125;-4.1203,-.2181,.385;-1.0023,1.0943,-.3349;-2.088,1.2472,.7691;-4.7188,-1.6022,-1.7144;-4.2222,-2.7714,.4609;-5.5866,.3218,.2366;1.4482,1.0336,-.2688;2.6323,.2584,.3145;4.9977,.1242,.0008;5.1645,-.7979,1.0404;6.1102,.5685,-.7295;6.4488,-1.2663,1.3404;7.3798,.0923,-.4187;7.5585,-.8293,.6197;.2003,-.3939,.5424;-2.3388,.5367,-2.0882;-3.9552,-.4168,1.45;-.7719,2.0255,-.8555;-4.4727,-2.5,-2.2871;-5.7845,-1.6258,-1.469;-4.5353,-.7274,-2.3437;-3.5783,-2.8093,1.3444;-5.2604,-2.6782,.7914;-4.1086,-3.7064,-.0963;2.4625,-.8229,.2273;2.7098,.5009,1.3843;4.3187,-1.1563,1.6145;5.9556,1.2834,-1.5312;6.5712,-1.9818,2.1483;8.2343,.4429,-.9901;8.55,-1.1995,.8602; Gaussian 16 GINC-DIZZY GMALLOCI penicillinV 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 0 332.2465999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;2;3;4;5;6;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0607,-1.5731,-.8601;-2.1068,1.6147,1.9258;-6.4456,-.3936,.8187;-5.7554,1.3655,-.4333;1.581,2.0689,-.9091;3.7945,.6538,-.3861;-3.0632,.7043,-.0434;.2372,.4788,.0321;-2.1019,.2542,-1.0609;-3.9024,-1.5562,-.4125;-4.1203,-.2181,.385;-1.0023,1.0943,-.3349;-2.088,1.2472,.7691;-4.7188,-1.6022,-1.7144;-4.2222,-2.7714,.4609;-5.5866,.3218,.2366;1.4482,1.0336,-.2688;2.6323,.2584,.3145;4.9977,.1242,.0008;5.1645,-.7979,1.0404;6.1102,.5685,-.7295;6.4488,-1.2663,1.3404;7.3798,.0923,-.4187;7.5585,-.8293,.6197;.2003,-.3939,.5424;-2.3388,.5367,-2.0882;-3.9552,-.4168,1.45;-.7719,2.0255,-.8555;-4.4727,-2.5,-2.2871;-5.7845,-1.6258,-1.469;-4.5353,-.7274,-2.3437;-3.5783,-2.8093,1.3444;-5.2604,-2.6782,.7914;-4.1086,-3.7064,-.0963;2.4625,-.8229,.2273;2.7098,.5009,1.3843;4.3187,-1.1563,1.6145;5.9556,1.2834,-1.5312;6.5712,-1.9818,2.1483;8.2343,.4429,-.9901;8.55,-1.1995,.8602; penicillinV 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 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 18 19 9 11 13 12 17 25 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 35 36 20 21 22 37 23 38 24 39 24 40 41 1.8388 1.8954 1.2137 1.2604 1.2516 1.2245 1.4135 1.3703 1.4703 1.4669 1.3806 1.4318 1.3656 1.0116 1.5627 1.0915 1.5729 1.5374 1.5302 1.5697 1.0959 1.556 1.0914 1.093 1.0939 1.0932 1.0939 1.0936 1.0943 1.5307 1.098 1.0996 1.3996 1.403 1.3996 1.0833 1.3911 1.0853 1.3935 1.0861 1.3999 1.0861 1.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 29 29 30 10 10 10 32 32 33 3 3 4 5 5 8 6 6 6 17 17 35 6 6 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 24 24 24 10 19 11 13 13 17 25 25 7 12 26 12 26 26 11 14 15 14 15 15 10 16 27 16 27 27 9 13 28 13 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 4 11 11 8 18 18 17 35 36 35 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 89.7205 118.2884 118.7347 93.7742 125.7608 122.4512 117.9417 119.6033 104.0818 117.889 111.3958 88.5124 115.4843 116.7955 105.1833 108.4024 109.3132 112.4155 110.9309 110.4012 106.6832 115.4199 106.8168 111.968 108.5232 107.153 119.8134 117.6715 107.8361 83.7694 112.6818 113.699 131.9891 135.7846 92.0979 110.4124 109.1456 111.9874 108.6135 108.5421 108.0543 111.4398 107.655 111.4835 108.519 108.6919 108.9779 128.9513 113.4363 117.6079 123.7017 122.9231 113.3449 107.7892 111.3021 111.251 110.4145 108.2752 107.7791 124.678 115.2706 120.0514 119.2757 121.2386 119.4855 119.9356 118.6936 121.3708 120.9973 118.9013 120.1013 120.5046 119.3436 120.1518 119.2354 120.3934 120.3712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 19 19 19 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 1 1 1 7 7 7 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 27 27 8 8 9 9 28 28 5 5 5 8 8 8 6 6 21 21 6 6 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 18 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 12 26 11 14 15 17 35 36 20 21 1 12 26 1 12 26 10 16 27 10 16 27 2 12 2 12 9 13 28 9 13 28 5 18 5 18 8 13 28 8 13 28 8 13 28 7 16 27 7 16 27 7 16 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 2 7 2 7 2 7 6 35 36 6 35 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 34.4059 130.2874 -90.6736 -34.8594 85.5846 -154.0255 177.532 -61.2498 58.9683 0.6077 -179.472 -27.0284 -145.4463 95.3978 107.7278 -10.6901 -129.846 0.9625 -124.1247 116.878 -118.2051 116.7077 -2.2895 -165.5442 10.7404 -35.6592 140.6255 130.2702 -130.5671 -0.3656 -50.4466 48.716 178.9176 -2.5091 175.5377 178.2192 -3.7339 22.7586 -95.657 151.2277 127.9253 9.5097 -103.6056 -114.1008 127.4837 14.3683 24.87 152.033 -89.8976 -92.8909 34.2721 152.3414 142.95 -89.8869 28.1824 58.8565 178.1778 -62.2201 174.6939 -65.9849 53.6173 -60.8543 58.467 178.0692 55.1175 174.0045 -66.5218 -60.4247 58.4623 177.9361 174.2769 -66.8361 52.6377 -168.5636 12.1374 69.13 -110.169 -49.7523 130.9487 45.407 -130.6327 165.9026 -10.1371 -82.0293 101.931 -20.0374 -141.8076 100.4157 161.8983 40.1282 -77.6485 179.9934 0.1189 0.0767 -179.7978 -179.9671 0.0578 -0.0428 179.9821 -0.0598 -179.9938 179.8169 -0.117 -0.0093 -179.988 179.9651 -0.0136 0.0083 -179.9552 179.9415 -0.0221 0.0265 179.9901 -179.995 -0.0314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00131 0.00224 0.00278 0.00326 0.00394 0.00401 0.00424 0.00573 0.01323 0.01346 0.01465 0.01662 0.01726 0.01772 0.01908 0.02231 0.02356 0.02541 0.02743 0.02856 0.02907 0.03242 0.03404 0.03617 0.03986 0.04007 0.04162 0.04371 0.04476 0.04519 0.04767 0.04867 0.04990 0.05525 0.05807 0.06018 0.06024 0.06530 0.07096 0.07258 0.07559 0.08265 0.09886 0.10278 0.10714 0.10758 0.11143 0.11682 0.11940 0.12271 0.12314 0.12436 0.12605 0.12648 0.13327 0.13544 0.14544 0.14574 0.15147 0.15494 0.15714 0.17006 0.17300 0.18139 0.18144 0.19060 0.19099 0.19387 0.19533 0.20141 0.20951 0.21297 0.22230 0.22638 0.22873 0.25191 0.25535 0.26794 0.27383 0.27745 0.29832 0.30519 0.31987 0.32428 0.33049 0.33143 0.33711 0.33849 0.33984 0.34053 0.34149 0.34202 0.34303 0.34604 0.34710 0.34721 0.34857 0.35581 0.35883 0.36158 0.36366 0.36545 0.37637 0.38043 0.39670 0.41644 0.45729 0.46342 0.46727 0.47317 0.49723 0.53180 0.58480 0.76111 0.82500 0.84561 Angle between quadratic step and forces= 80.58 degrees. 1 2 0.00001717 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 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.47483 3.58180 2.29359 2.38180 2.36510 2.31400 2.67119 2.58953 2.77847 2.77196 2.60903 2.70574 2.58056 1.91167 2.95303 2.06259 2.97226 2.90519 2.89173 2.96626 2.07090 2.94034 2.06246 2.06541 2.06723 2.06584 2.06714 2.06659 2.06798 2.89261 2.07496 2.07801 2.64491 2.65128 2.64485 2.04705 2.62871 2.05084 2.63331 2.05245 2.64542 2.05241 2.05096 1.56592 2.06452 2.07231 1.63667 2.19494 2.13718 2.05847 2.08747 1.81657 2.05755 1.94422 1.54483 2.01558 2.03847 1.83579 1.89198 1.90788 1.96202 1.93611 1.92686 1.86197 2.01446 1.86431 1.95421 1.89409 1.87017 2.09114 2.05376 1.88209 1.46205 1.96667 1.98442 2.30364 2.36989 1.60741 1.92706 1.90495 1.95455 1.89566 1.89442 1.88590 1.94499 1.87893 1.94575 1.89401 1.89703 1.90202 2.25063 1.97984 2.05264 2.15900 2.14541 1.97824 1.88128 1.94259 1.94170 1.92710 1.88976 1.88110 2.17604 2.01185 2.09529 2.08175 2.11601 2.08542 2.09327 2.07159 2.11832 2.11180 2.07522 2.09616 2.10320 2.08294 2.09704 2.08105 2.10126 2.10087 0.60050 2.27394 -1.58255 -0.60841 1.49373 -2.68825 3.09852 -1.06901 1.02919 0.01061 -3.13238 -0.47173 -2.53852 1.66501 1.88021 -0.18658 -2.26624 0.01680 -2.16638 2.03991 -2.06307 2.03693 -0.03996 -2.88929 0.18746 -0.62237 2.45438 2.27364 -2.27883 -0.00638 -0.88046 0.85026 3.12270 -0.04379 3.06371 3.11051 -0.06517 0.39721 -1.66953 2.63942 2.23272 0.16598 -1.80826 -1.99143 2.22501 0.25077 0.43406 2.65348 -1.56901 -1.62125 0.59816 2.65886 2.49495 -1.56882 0.49188 1.02724 3.10979 -1.08594 3.04898 -1.15165 0.93580 -1.06211 1.02044 3.10789 0.96198 3.03695 -1.16102 -1.05461 1.02036 3.10557 3.04171 -1.16651 0.91870 -2.94199 0.21184 1.20655 -1.92281 -0.86834 2.28549 0.79250 -2.27997 2.89555 -0.17692 -1.43168 1.77903 -0.34972 -2.47501 1.75258 2.82566 0.70037 -1.35522 3.14148 0.00208 0.00134 -3.13806 -3.14102 0.00101 -0.00075 3.14128 -0.00104 -3.14148 3.13840 -0.00204 -0.00016 -3.14138 3.14098 -0.00024 0.00015 -3.14081 3.14057 -0.00039 0.00046 3.14142 -3.14150 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.47483 3.58180 2.29359 2.38180 2.36510 2.31400 2.67119 2.58953 2.77847 2.77196 2.60903 2.70574 2.58056 1.91167 2.95303 2.06259 2.97227 2.90519 2.89173 2.96626 2.07090 2.94034 2.06246 2.06541 2.06723 2.06584 2.06714 2.06659 2.06798 2.89261 2.07496 2.07801 2.64491 2.65128 2.64485 2.04705 2.62871 2.05084 2.63331 2.05245 2.64542 2.05241 2.05096 1.56592 2.06452 2.07231 1.63667 2.19494 2.13718 2.05847 2.08747 1.81657 2.05755 1.94422 1.54483 2.01558 2.03847 1.83580 1.89198 1.90788 1.96202 1.93611 1.92686 1.86197 2.01446 1.86431 1.95421 1.89409 1.87017 2.09114 2.05376 1.88209 1.46205 1.96667 1.98442 2.30364 2.36989 1.60741 1.92706 1.90495 1.95455 1.89566 1.89442 1.88590 1.94499 1.87893 1.94575 1.89401 1.89703 1.90202 2.25063 1.97984 2.05264 2.15900 2.14541 1.97824 1.88128 1.94259 1.94170 1.92709 1.88976 1.88110 2.17604 2.01185 2.09529 2.08175 2.11601 2.08542 2.09327 2.07159 2.11832 2.11180 2.07522 2.09616 2.10320 2.08294 2.09704 2.08105 2.10126 2.10087 0.60050 2.27394 -1.58255 -0.60841 1.49374 -2.68825 3.09853 -1.06900 1.02920 0.01060 -3.13239 -0.47174 -2.53852 1.66500 1.88020 -0.18658 -2.26624 0.01681 -2.16637 2.03992 -2.06306 2.03694 -0.03995 -2.88929 0.18746 -0.62237 2.45438 2.27363 -2.27884 -0.00640 -0.88047 0.85025 3.12269 -0.04379 3.06372 3.11051 -0.06517 0.39722 -1.66953 2.63943 2.23272 0.16598 -1.80826 -1.99143 2.22501 0.25078 0.43405 2.65346 -1.56902 -1.62126 0.59815 2.65885 2.49494 -1.56883 0.49187 1.02724 3.10979 -1.08595 3.04898 -1.15166 0.93580 -1.06211 1.02044 3.10789 0.96198 3.03695 -1.16103 -1.05461 1.02036 3.10557 3.04170 -1.16651 0.91870 -2.94198 0.21185 1.20656 -1.92280 -0.86833 2.28550 0.79250 -2.27998 2.89555 -0.17693 -1.43168 1.77903 -0.34969 -2.47498 1.75261 2.82569 0.70040 -1.35519 3.14148 0.00208 0.00134 -3.13806 -3.14102 0.00101 -0.00075 3.14128 -0.00104 -3.14148 3.13840 -0.00204 -0.00016 -3.14138 3.14098 -0.00024 0.00015 -3.14081 3.14057 -0.00038 0.00046 3.14142 -3.14150 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000110 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.753794e-12 6-31G(d,p) (6D, 7F) 41 41 41 1.00e+00 60 F 0.000000 4.233843 0.000000 4.841189 4.907571 0.000000 4.740072 4.351941 2.266794 0.000000 5.150593 4.673556 8.571792 7.385378 0.000000 6.282371 6.410410 10.363855 9.576530 2.678727 0.000000 2.618893 2.370935 3.659120 2.799439 4.917354 6.866521 0.000000 3.207355 3.220303 6.785293 6.075717 2.284708 3.586087 3.309024 0.000000 1.838802 3.281885 4.777026 3.869939 4.108543 5.948420 1.470305 2.591696 0.000000 1.895405 4.329701 3.055373 3.459797 6.592094 8.008018 2.439308 4.634190 2.634341 0.000000 2.761889 3.128456 2.371964 2.418902 6.277679 7.999930 1.466859 4.426950 2.527289 1.572854 0.000000 2.917418 2.569277 5.759709 4.761813 2.820097 4.817320 2.117655 1.431814 1.562678 3.929620 3.458655 0.000000 3.257249 1.213718 4.656566 3.861286 4.117406 6.024197 1.380639 2.557409 2.082115 3.542266 2.534740 1.555961 0.000000 2.792099 5.515597 3.295380 3.394610 7.335714 8.906782 3.294382 5.651819 3.274338 1.537359 2.584848 4.794414 4.605259 0.000000 2.802271 5.085102 3.274973 4.501538 7.679934 8.758827 3.698319 5.534768 3.995652 1.530239 2.556394 5.093550 4.560573 2.518977 0.000000 4.150398 4.078500 1.260392 1.251559 7.465906 9.407686 2.567536 5.829572 3.719010 2.604786 1.569676 4.683943 3.657930 2.874310 3.388212 0.000000 4.411016 4.218015 8.095181 7.213121 1.224515 2.379752 4.529059 1.365573 3.720001 5.946163 5.744733 2.452179 3.691577 6.860673 6.867538 7.088801 0.000000 5.172849 5.185947 9.115213 8.493377 2.424867 1.413534 5.724124 2.421665 4.929953 6.820815 6.769674 3.785588 4.844097 7.849590 7.495613 8.219514 1.530703 0.000000 7.310492 7.510049 11.484189 10.833202 4.035273 1.370320 8.081907 4.773766 7.179769 9.066796 9.132465 6.087214 7.215180 10.016589 9.674809 10.588815 3.674034 2.389933 0.000000 7.511092 7.712048 11.619241 11.229231 4.986001 2.453405 8.433660 5.188872 7.636977 9.213834 9.325875 6.595571 7.540202 10.291473 9.609345 10.839121 4.344995 2.838120 1.399625 0.000000 8.447954 8.698510 12.687465 11.896048 4.774652 2.342568 9.200088 5.922858 8.224871 10.240512 10.321028 7.142872 8.361672 11.088246 10.923828 11.739290 4.707756 3.644496 1.402995 2.427768 0.000000 8.794809 9.046593 12.934447 12.610104 6.314965 3.703063 9.812096 6.583358 9.010750 10.502616 10.663799 7.993657 8.917469 11.582723 10.812438 12.189861 5.734523 4.235945 2.415301 1.399595 2.786639 0.000000 9.596427 9.889836 13.889157 13.196730 6.145961 3.629081 10.467654 7.167186 9.504821 11.402005 11.532257 8.442188 9.611637 12.285149 11.982467 12.984991 6.007647 4.806675 2.418937 2.798071 1.391051 2.409773 0.000000 9.760814 10.054703 14.012341 13.534644 6.816696 4.168804 10.752383 7.460423 9.865268 11.530297 11.697129 8.826096 9.868634 12.521098 11.940777 13.201048 6.449476 5.054155 2.801798 2.430947 2.423158 1.393490 1.399897 0.000000 2.910311 3.357191 6.651658 6.286314 3.174641 3.857253 3.492841 1.011611 2.879405 4.369805 4.326997 2.104958 2.825080 5.545315 5.021678 5.839055 2.062274 2.528214 4.855596 5.005421 6.121366 6.359378 7.259819 7.371510 0.000000 2.457000 4.162666 5.116839 3.885758 4.370643 6.366198 2.175796 3.336920 1.091474 3.103761 3.140106 2.274004 2.955038 3.221683 4.581309 3.999952 4.230646 5.528255 7.639226 8.238216 8.557608 9.603523 9.870895 10.351595 3.772680 0.000000 3.203591 2.787460 2.569260 3.156547 6.511016 8.035931 2.069480 4.515419 3.192072 2.184027 1.095872 3.766821 2.592101 3.464357 2.567827 2.163205 5.852757 6.718637 9.085576 9.136842 10.345731 10.439234 11.499277 11.551024 4.253542 4.005128 0.000000 3.822423 3.112246 6.391081 5.044687 2.353933 4.791072 2.766801 2.049036 2.224516 4.777526 4.217108 1.091406 2.230985 5.429142 6.053661 5.222704 2.501429 4.009978 6.134878 6.841564 7.035818 8.233877 8.389157 8.928749 2.958526 2.488164 4.627467 0.000000 2.951797 6.346395 4.239743 4.474864 7.708543 9.050334 4.157929 6.036227 3.835392 2.174886 3.531484 5.364160 5.391618 1.092965 2.772640 3.946241 7.184524 8.053456 10.090081 10.336586 11.128380 11.574137 12.275696 12.489687 5.854828 3.716892 4.309709 6.018783 0.000000 3.773634 5.962453 2.681197 3.165669 8.259267 9.905978 3.855772 6.553206 4.154828 2.159468 2.861567 5.617373 5.189212 1.093933 2.734500 2.596421 7.799067 8.807591 11.021770 11.263367 12.118062 12.556942 13.317440 13.529044 6.432854 4.115023 3.650822 6.231745 1.776094 0.000000 3.006621 5.441612 3.709673 3.085208 6.876501 8.667541 3.083475 5.465940 2.920677 2.194770 2.806664 4.453729 4.424716 1.093195 3.484473 2.977260 6.573316 7.707898 9.853918 10.273403 10.844912 11.598001 12.097363 12.452035 5.555784 2.547138 3.850342 4.894469 1.774700 1.770033 0.000000 2.948075 4.698410 3.785916 5.032742 7.449365 8.327477 3.812680 5.204994 4.165340 2.182182 2.815711 4.969308 4.359738 3.480479 1.093883 3.881304 6.529613 7.003054 9.162898 8.976331 10.467964 10.145166 11.472043 11.334694 4.555793 4.951256 2.424320 6.007534 3.752734 3.766017 4.341905 0.000000 3.766589 5.446242 2.573895 4.254025 8.498945 9.720184 4.119004 6.384969 4.691106 2.133691 2.741786 5.799353 5.047199 2.780363 1.093590 3.068351 7.739996 8.434814 10.663402 10.596057 11.922520 11.806845 12.996747 12.952774 5.924518 5.211958 2.692870 6.707032 3.182678 2.547873 3.763088 1.775509 0.000000 3.054174 6.034030 4.156127 5.343172 8.147719 9.030763 4.533148 6.034750 4.543498 2.183064 3.521311 5.722979 5.419399 2.723615 1.094329 4.303722 7.305791 7.831163 9.879614 9.784711 11.095010 10.930530 12.104385 12.037935 5.472365 5.010373 3.638124 6.675617 2.527330 3.003645 3.755998 1.778035 1.780974 0.000000 4.712171 5.450168 8.937993 8.529854 3.229638 2.081209 5.739238 2.585367 4.863482 6.438859 6.612311 3.999565 5.028479 7.479817 6.966733 8.130096 2.172836 1.098020 2.715829 2.821816 4.019657 4.162518 5.043312 5.111173 2.323926 5.501088 6.545717 4.443754 7.565171 8.457843 7.455726 6.456362 7.962641 7.183150 0.000000 5.665435 4.973258 9.216402 8.701188 2.998646 2.081839 5.950451 2.818228 5.403027 7.154165 6.940141 4.133723 4.894323 8.319196 7.720962 8.377383 2.146601 1.099634 2.700071 2.798324 4.004402 4.135829 5.022567 5.085671 2.794129 6.127608 6.728249 4.411729 8.606605 9.209682 8.240035 7.106339 8.601382 8.147641 1.775447 0.000000 6.855229 7.004409 10.820566 10.584874 4.925956 2.748404 7.791221 4.672862 7.097299 8.476737 8.579468 6.097426 6.894714 9.641351 8.768418 10.109339 4.072090 2.556456 2.169088 1.083251 3.417452 2.150528 3.881185 3.404901 4.323375 7.803712 8.308499 6.491457 9.711665 10.573696 9.707938 8.072649 9.734109 8.969272 2.341147 2.321196 0.000000 8.536468 8.778480 12.732799 11.762612 4.487858 2.525420 9.159034 5.982554 8.136603 10.319659 10.365755 7.062525 8.366122 11.059041 11.135363 11.716338 4.687479 3.937220 2.146688 3.401616 1.085259 3.871719 2.164389 3.414587 6.343221 8.346501 10.488189 6.801942 11.119161 12.095380 10.712705 10.766362 12.119758 11.324503 4.441943 4.432491 4.304333 0.000000 9.150306 9.396381 13.180595 13.031277 7.117406 4.591238 10.239213 7.117026 9.514330 10.790560 10.978498 8.543266 9.344024 11.938522 10.953001 12.520983 6.417153 4.888427 3.394540 2.146592 3.872720 1.086111 3.397838 2.153966 6.759352 10.182273 10.665032 8.888356 11.912587 12.879294 12.046008 10.214907 11.929556 11.048542 4.681358 4.653833 2.457709 4.957737 0.000000 10.491343 10.808015 14.814558 14.031123 6.849568 4.485613 11.340134 8.062212 10.338202 12.313807 12.448397 9.282708 10.501983 13.133492 12.946046 13.875790 6.849823 5.754898 3.399845 3.884131 2.143672 3.397128 1.086086 2.160249 8.221543 10.630332 12.461032 9.145190 13.107667 14.178731 12.894333 12.472541 13.965062 13.052258 6.033109 6.013387 4.967267 2.488323 4.300522 0.000000 10.755791 11.073490 15.017325 14.590988 7.898075 5.253816 11.802906 8.520844 10.921005 12.522402 12.717101 9.896318 10.916138 13.522262 12.874749 14.231952 7.529727 6.119080 3.887117 3.414030 3.406674 2.156401 2.161940 1.085319 8.394502 11.413731 12.543579 10.012126 13.460638 14.528819 13.480115 12.244285 13.889570 12.939835 6.131948 6.105236 4.298272 4.314484 2.487311 2.494170 0.000000 0.6433291 0.0739393 0.0711347 1 -1503.91896816 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= 3.28D-14 1.00D-09 XBig12= 2.34D+02 4.67D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 3.70D+01 1.23D+00. 123 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 3.30D-01 7.18D-02. 123 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.37D-03 3.13D-03. 123 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 3.16D-06 1.39D-04. 101 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 4.13D-09 5.71D-06. 25 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 4.45D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 5.32D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.32D-15 Solved reduced A of dimension 744 with 126 vectors. Isotropic polarizability for W= 0.000000 267.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12805.900S 2018-04-17T14:00:00.000 -19.05751 -14.37753 -14.36176 -10.30535 -10.29490 -10.25808 -10.25620 -10.25343 -10.24654 -10.24544 -10.23547 -10.21427 -10.19376 -10.19327 -10.19120 -10.18864 -10.18571 -10.17543 -10.17398 -7.93503 -5.89970 -5.89685 -5.88993 -1.07799 -1.05290 -1.04425 -0.99335 -0.97547 -0.93501 -0.90474 -0.85243 -0.82519 -0.78323 -0.76282 -0.74768 -0.72789 -0.71417 -0.68680 -0.66974 -0.62564 -0.61347 -0.60399 -0.59147 -0.56509 -0.54722 -0.54281 -0.50976 -0.49623 -0.49391 -0.49035 -0.48843 -0.47678 -0.47013 -0.45943 -0.44480 -0.43797 -0.43635 -0.42830 -0.42323 -0.41727 -0.41170 -0.40759 -0.39380 -0.38997 -0.38260 -0.37667 -0.37233 -0.37166 -0.36292 -0.36021 -0.35858 -0.35494 -0.34009 -0.33305 -0.32661 -0.32416 -0.31526 -0.29072 -0.27099 -0.25975 -0.25498 -0.25424 -0.23417 -0.22536 -0.21965 -0.20485 -0.20140 -0.00685 0.00067 0.00592 0.00901 0.01579 0.06034 0.07955 0.09008 0.09579 0.10201 0.10985 0.12134 0.13302 0.13977 0.14085 0.15263 0.15388 0.16146 0.16511 0.16663 0.16958 0.17919 0.18257 0.18939 0.19151 0.19607 0.20301 0.20525 0.21827 0.22171 0.22805 0.24389 0.25765 0.26251 0.26787 0.29092 0.29286 0.30179 0.30415 0.31582 0.32976 0.34922 0.35192 0.35793 0.36386 0.37338 0.39273 0.40509 0.42046 0.42932 0.45684 0.47038 0.48257 0.49064 0.51228 0.51591 0.51724 0.52904 0.53834 0.54339 0.54899 0.55155 0.55834 0.57084 0.57170 0.57687 0.58364 0.59053 0.59311 0.59765 0.60912 0.61024 0.61220 0.62369 0.62699 0.62962 0.64537 0.65334 0.65693 0.66183 0.66852 0.68058 0.68403 0.68606 0.69485 0.70196 0.72279 0.72920 0.73319 0.75040 0.76544 0.77559 0.78407 0.78675 0.79529 0.80112 0.80641 0.82126 0.82817 0.83403 0.84128 0.84269 0.84614 0.84956 0.86040 0.86259 0.86928 0.87888 0.88769 0.89135 0.89293 0.89523 0.90779 0.91015 0.92046 0.92120 0.92730 0.93649 0.94202 0.94583 0.95792 0.96152 0.96879 0.97855 0.98274 0.99241 1.00147 1.01499 1.02034 1.03103 1.04482 1.05416 1.06569 1.07143 1.08130 1.09402 1.10863 1.11015 1.11579 1.15159 1.15576 1.15925 1.16491 1.18400 1.19245 1.21187 1.23049 1.23784 1.24355 1.25382 1.28632 1.29174 1.31264 1.32553 1.32872 1.34085 1.34771 1.37189 1.39695 1.40307 1.40797 1.41560 1.41835 1.43738 1.44130 1.44276 1.46271 1.48384 1.49650 1.50536 1.51507 1.54972 1.57950 1.59460 1.63803 1.65244 1.65707 1.66924 1.68114 1.69345 1.70681 1.71308 1.73656 1.74728 1.75604 1.76601 1.78120 1.78431 1.80269 1.80631 1.81705 1.82748 1.83366 1.83471 1.84476 1.85522 1.86367 1.86822 1.87583 1.87887 1.88255 1.89319 1.89683 1.90798 1.91209 1.92091 1.92656 1.92915 1.93246 1.94933 1.95528 1.96663 1.97865 1.98291 1.98435 1.98943 2.00092 2.00278 2.00598 2.01207 2.01838 2.02245 2.04117 2.04403 2.06053 2.06878 2.07929 2.09076 2.09115 2.11190 2.11427 2.13307 2.14192 2.16038 2.16640 2.18041 2.19725 2.20461 2.22652 2.25338 2.25737 2.27027 2.28428 2.28934 2.31678 2.31980 2.33387 2.35172 2.35955 2.36621 2.38092 2.38383 2.38616 2.41156 2.42229 2.43936 2.44278 2.45899 2.46340 2.47535 2.48241 2.49183 2.49729 2.51634 2.52253 2.53725 2.54604 2.55215 2.55749 2.57306 2.58141 2.59413 2.59737 2.60722 2.61571 2.62023 2.63833 2.64802 2.66770 2.67451 2.68612 2.69696 2.72205 2.73311 2.74432 2.74761 2.75744 2.76027 2.76323 2.77384 2.78840 2.79315 2.80710 2.81425 2.84332 2.85056 2.87104 2.88308 2.89581 2.90648 2.92000 2.92212 2.93786 2.96524 2.99160 2.99905 3.01984 3.05214 3.05842 3.07354 3.09933 3.14784 3.15745 3.19602 3.19852 3.21258 3.24088 3.25190 3.25355 3.28046 3.32406 3.39897 3.41356 3.42131 3.42651 3.42979 3.43726 3.45775 3.48537 3.49498 3.51293 3.52710 3.89692 3.91438 3.96916 4.04306 4.12456 4.12928 4.15065 4.15723 4.16940 4.23233 4.26500 4.32055 4.37295 4.39562 4.42725 4.43541 4.47913 4.52933 4.57259 4.59054 4.62497 4.67755 4.78688 4.84919 4.88832 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 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 H H 0.019983 -0.524253 -0.653724 -0.647073 -0.542793 -0.532936 -0.422235 -0.512098 -0.064569 -0.129653 0.017734 -0.040237 0.566896 -0.299532 -0.314857 0.530458 0.566164 -0.020176 0.344632 -0.141652 -0.136397 -0.114061 -0.103973 -0.106120 0.298416 0.156196 0.110039 0.168820 0.111080 0.123854 0.112684 0.113249 0.131251 0.110608 0.142226 0.156577 0.112882 0.103660 0.105614 0.104638 0.098676 -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 S O O O O O N N C C C C C C C C C C C C C C C C 0.019983 -0.524253 -0.653724 -0.647073 -0.542793 -0.532936 -0.422235 -0.213682 0.091627 -0.129653 0.127773 0.128583 0.566896 0.048087 0.040251 0.530458 0.566164 0.278627 0.344632 -0.028770 -0.032737 -0.008446 0.000665 -0.007445 -1.00000 342.081 6.591 238.978 -9.643 -35.015 222.565 364.614 5.261 292.392 -14.200 -53.366 281.351 -10.2733 -4.4273 -0.0019 -0.0013 -0.0008 5.0889 17.3896 19.2880 23.9116 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 16.7168 18.0299 23.7701 38.3495 48.3406 52.4726 61.4832 80.0125 113.1975 117.8422 134.3649 142.0813 182.2463 214.3171 228.7963 237.1987 248.0632 269.0770 273.3045 289.9918 302.7061 306.0431 353.2260 377.5389 384.9959 424.8753 457.9027 480.1810 494.4297 511.3188 520.2561 521.7393 563.4228 572.0233 614.7884 626.1660 629.5827 665.6924 690.9188 703.7994 725.1834 740.4913 766.8601 778.9743 807.1689 834.2555 849.9466 863.6814 882.1115 898.3971 924.7626 943.8900 956.3777 963.6238 969.6611 993.1981 1007.0590 1010.5118 1027.1969 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