Gaussian 16 GINC-DIZZY GMALLOCI methicillin opt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 360.25669999999974 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,1.5735,.4355;-1.7272,-2.6673,-.7486;-5.645,-.0358,-1.3787;-5.1925,-1.4572,.3449;1.9625,-.6125,2.0626;2.2372,2.315,.4677;3.4902,-2.2189,-.483;-2.6222,-.7957,.3767;.5486,-.641,.2271;-1.7259,-.05,1.2652;-3.2962,1.437,-.2455;-3.4434,-.0656,-.5677;-.6479,-1.0958,.9491;-1.7102,-1.7566,.048;-4.2671,1.9574,.8231;-3.4014,2.2915,-1.5099;-4.832,-.61,-.4585;1.7535,-.4413,.8644;2.8575,.045,-.0026;3.0397,1.406,-.1547;3.6709,-.8764,-.6335;4.0756,1.8633,-.9695;4.7066,-.419,-1.4483;4.909,.9508,-1.6162;2.6395,2.7535,1.7635;4.1878,-2.8501,.5887;.5425,-.4547,-.7655;-1.9049,.0385,2.3367;-3.1289,-.2363,-1.5973;-.082,-1.5994,1.7328;-3.8663,1.7426,1.8137;-4.3918,3.034,.7073;-5.2327,1.4652,.7073;-3.474,1.6421,-2.3823;-4.2895,2.9207,-1.4504;-2.5157,2.9207,-1.598;4.2338,2.9337,-1.1009;5.3578,-1.132,-1.9539;5.7184,1.3082,-2.2528;2.8357,1.8874,2.3955;3.5451,3.3542,1.6789;1.8452,3.3542,2.2066;4.1174,-3.9324,.4805;5.2355,-2.5502,.5668;3.7437,-2.5502,1.5379; 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 methicillin 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 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 10 11 14 17 17 18 20 25 21 26 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 22 23 24 37 24 38 39 40 41 42 43 44 45 1.8301 1.8628 1.2101 1.3555 1.2219 1.2283 1.363 1.4259 1.3629 1.426 1.4659 1.4489 1.365 1.4696 1.3776 1.01 1.5348 1.09 1.5438 1.5347 1.5297 1.4955 1.09 1.5418 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.4856 1.3815 1.3815 1.395 1.3949 1.3948 1.09 1.3948 1.09 1.09 1.09 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 40 40 41 7 7 7 43 43 44 1 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 25 26 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 37 37 24 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 91.176 116.9981 117.0079 119.0309 95.4825 125.2021 121.9836 122.3432 115.6732 103.2582 116.768 112.8223 87.5929 122.4605 111.9099 103.6561 107.9157 108.9689 114.5216 111.3853 110.0357 107.4803 107.1717 111.9169 115.3159 108.7876 106.2506 117.5259 113.983 94.2149 85.8984 122.099 125.4474 132.7627 135.807 91.0255 109.4714 109.471 109.4713 109.471 109.4714 109.4713 109.4714 109.4715 109.4712 109.4709 109.4714 109.471 124.2686 110.6787 125.0526 125.4436 119.2413 115.3051 118.9951 119.0602 121.9447 121.9439 119.0327 119.0234 121.9009 119.0732 119.0259 120.0027 120.0072 119.9901 120.0052 120.0008 119.994 119.9982 119.9999 120.002 109.4712 109.4713 109.4711 109.4711 109.4711 109.4715 109.471 109.4713 109.4712 109.4715 109.4715 109.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 10 10 10 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 37 37 21 21 38 38 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 11 11 11 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 13 28 12 15 16 19 22 40 41 42 19 23 43 44 45 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 31.3681 125.4123 -102.851 -36.4056 85.426 -155.1109 89.9943 -90.0114 -51.5407 68.4592 -171.5404 -90.0037 90.0177 -168.9112 -48.9109 71.0885 -18.9708 -135.9209 109.5034 116.7214 -0.2287 -114.8044 -8.084 -132.5934 111.3002 -129.7707 105.7199 -10.3865 -173.1441 0.2275 -41.5131 131.8585 103.4898 -158.256 -26.2457 -76.5103 21.7439 153.7542 -0.0037 -178.8383 179.9964 1.1618 11.5289 -103.4419 126.6628 115.1729 0.2021 -129.6933 -120.6255 124.4037 -5.4917 30.5515 149.983 -90.8136 -86.7572 32.6743 151.8777 147.5771 -92.9914 26.212 -31.9084 88.0913 -151.9087 82.9391 -157.0612 -37.0613 -150.6934 -30.6937 89.3063 108.9603 -131.0398 -11.04 -4.7874 115.2125 -124.7877 -132.9026 -12.9027 107.0971 -175.9236 3.9675 64.4749 -115.634 -56.1215 123.7696 54.4269 -118.5903 172.8003 -0.2169 -60.1211 126.8617 -88.9099 91.132 90.002 -89.956 0.0414 -179.9529 179.9982 0.0039 -0.0316 179.9471 -179.9884 -0.0097 -179.9957 0.0042 -0.0013 179.9987 179.9921 -0.0079 0.0128 -179.9872 0.0045 -179.9953 -179.9954 0.0047 -0.0104 179.9895 179.9896 -0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 68 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00218 0.00302 0.00390 0.00396 0.00457 0.00463 0.00825 0.00975 0.01205 0.01276 0.01469 0.01654 0.01933 0.02064 0.02150 0.02157 0.02170 0.02196 0.02268 0.02296 0.02506 0.02819 0.02942 0.03489 0.03707 0.04264 0.04300 0.04716 0.05271 0.05370 0.05445 0.05648 0.05794 0.05884 0.05924 0.06394 0.06820 0.07475 0.07552 0.07986 0.08827 0.09394 0.10084 0.10316 0.10497 0.10638 0.10804 0.12222 0.14797 0.15298 0.15635 0.15868 0.15877 0.15952 0.15985 0.15998 0.16015 0.16037 0.16150 0.16168 0.16289 0.16431 0.16539 0.16572 0.17171 0.17486 0.18418 0.20997 0.21550 0.21864 0.22487 0.23292 0.23522 0.23833 0.24216 0.24496 0.25062 0.25157 0.25744 0.27079 0.27149 0.28106 0.28400 0.29722 0.30364 0.31154 0.31656 0.32380 0.33641 0.34615 0.34690 0.34759 0.34783 0.34793 0.34802 0.34814 0.34817 0.34822 0.34831 0.34841 0.34873 0.34909 0.34937 0.34959 0.35070 0.35145 0.35268 0.36071 0.36195 0.37341 0.40771 0.41194 0.42388 0.43951 0.44783 0.45543 0.45839 0.46586 0.47091 0.48567 0.50161 0.52534 0.53185 0.59543 0.62059 0.92640 0.93057 1.00105 -9.13846677e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.47488 3.58008 2.29424 2.38223 2.36504 2.32646 2.57753 2.70032 2.60021 2.71132 2.77764 2.77124 2.60945 2.70260 2.58480 1.91043 2.95701 2.06281 2.97246 2.90512 2.89202 2.96695 2.07126 2.93806 2.06254 2.06614 2.06549 2.06704 2.06725 2.06625 2.06812 2.84695 2.67242 2.65360 2.64452 2.64203 2.63827 2.04504 2.62917 2.04957 2.05163 2.06954 2.06958 2.05914 2.06233 2.07086 2.06739 1.56484 2.07193 2.01037 2.07268 1.63657 2.19708 2.13517 2.06548 2.06621 1.81476 2.06187 1.94312 1.54368 2.01543 2.03800 1.83452 1.89443 1.90606 1.96011 1.93756 1.92785 1.86059 2.01321 1.86476 1.95776 1.89370 1.86911 2.10301 2.05299 1.88164 1.46130 1.95979 1.98080 2.30175 2.37125 1.60814 1.95388 1.92792 1.90452 1.89416 1.88559 1.89650 1.94443 1.88066 1.94553 1.89379 1.89651 1.90184 2.24929 1.98124 2.05261 2.13668 2.12962 2.01654 2.13264 2.07877 2.07062 2.02336 2.15854 2.10120 2.07723 2.09025 2.11336 2.08629 2.10747 2.08943 2.08143 2.08357 2.11799 2.11320 2.07933 2.09058 1.94115 1.94317 1.84341 1.91205 1.91241 1.91037 1.85582 1.94409 1.92155 1.90643 1.91542 1.91943 0.60534 2.27773 -1.57570 -0.61461 1.48585 -2.69454 3.12126 -0.00650 -1.06962 1.06815 3.14018 -1.87239 1.34198 -3.05966 -0.98439 1.14970 -0.47420 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0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.47488 3.58008 2.29424 2.38223 2.36504 2.32646 2.57753 2.70032 2.60021 2.71132 2.77765 2.77124 2.60945 2.70260 2.58479 1.91043 2.95701 2.06281 2.97246 2.90512 2.89202 2.96695 2.07126 2.93806 2.06254 2.06614 2.06549 2.06704 2.06725 2.06625 2.06812 2.84695 2.67242 2.65359 2.64452 2.64203 2.63827 2.04504 2.62917 2.04957 2.05163 2.06954 2.06958 2.05914 2.06233 2.07086 2.06739 1.56484 2.07193 2.01037 2.07268 1.63657 2.19708 2.13517 2.06548 2.06621 1.81476 2.06187 1.94312 1.54368 2.01543 2.03800 1.83452 1.89443 1.90606 1.96011 1.93756 1.92785 1.86059 2.01321 1.86476 1.95776 1.89370 1.86911 2.10301 2.05299 1.88164 1.46130 1.95979 1.98081 2.30175 2.37125 1.60814 1.95388 1.92792 1.90451 1.89416 1.88559 1.89650 1.94443 1.88066 1.94553 1.89379 1.89651 1.90184 2.24929 1.98124 2.05261 2.13668 2.12962 2.01654 2.13264 2.07877 2.07062 2.02336 2.15854 2.10120 2.07723 2.09025 2.11336 2.08629 2.10747 2.08943 2.08143 2.08357 2.11799 2.11320 2.07933 2.09058 1.94115 1.94317 1.84341 1.91205 1.91241 1.91037 1.85582 1.94409 1.92155 1.90643 1.91542 1.91943 0.60533 2.27773 -1.57570 -0.61462 1.48584 -2.69454 3.12126 -0.00650 -1.06962 1.06815 3.14018 -1.87238 1.34199 -3.05967 -0.98439 1.14969 -0.47420 -2.54495 1.65975 1.88069 -0.19006 -2.26855 0.01496 -2.17090 2.03717 -2.06738 2.02994 -0.04517 -2.88831 0.19137 -0.61948 2.46019 2.13765 -2.40889 -0.14267 -0.80750 0.92914 -3.08782 0.07346 -3.09583 3.01853 -0.15076 0.40357 -1.66407 2.64949 2.23689 0.16924 -1.80038 -1.98820 2.22734 0.25772 0.43948 2.65870 -1.56323 -1.61700 0.60222 2.66347 2.49822 -1.56574 0.49551 -1.08393 1.02907 3.11290 0.93668 3.04968 -1.14968 3.11002 -1.06017 1.02366 0.96061 3.03605 -1.16118 -1.05419 1.02125 3.10720 3.04281 -1.16493 0.92103 -2.96400 0.18594 1.18448 -1.94877 -0.89129 2.25864 0.77899 -2.29640 2.89506 -0.18033 -1.44021 1.76759 -2.18963 0.89956 0.97954 -2.21446 -0.06398 3.06426 3.12978 -0.02515 0.13917 -3.07620 -3.05296 0.01486 -3.13937 -0.00147 0.01664 -3.12864 3.07121 -0.04964 0.00393 -3.11691 0.00267 3.13085 -3.13527 -0.00710 -0.01293 -3.14102 3.10749 -0.02060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000129 0.000027 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.016865e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 10 11 14 17 17 18 20 25 21 26 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 22 23 24 37 24 38 39 40 41 42 43 44 45 1.8388 1.8945 1.2141 1.2606 1.2515 1.2311 1.364 1.4289 1.376 1.4348 1.4699 1.4665 1.3809 1.4302 1.3678 1.011 1.5648 1.0916 1.573 1.5373 1.5304 1.57 1.0961 1.5548 1.0915 1.0934 1.093 1.0938 1.0939 1.0934 1.0944 1.5065 1.4142 1.4042 1.3994 1.3981 1.3961 1.0822 1.3913 1.0846 1.0857 1.0952 1.0952 1.0897 1.0913 1.0959 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 40 40 41 7 7 7 43 43 44 1 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 25 26 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 37 37 24 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 89.6585 118.7129 115.1856 118.7561 93.7685 125.8833 122.3364 118.343 118.3848 103.9779 118.1362 111.3324 88.4462 115.4754 116.7691 105.1103 108.5428 109.2094 112.306 111.0141 110.4578 106.604 115.3482 106.843 112.1712 108.5009 107.092 120.4937 117.6277 107.8099 83.7262 112.2877 113.4917 131.8807 135.8624 92.1394 111.9492 110.4617 109.1207 108.5272 108.0365 108.6613 111.4077 107.754 111.4708 108.506 108.6622 108.9675 128.8751 113.5167 117.6061 122.4225 122.0184 115.5394 122.1913 119.1046 118.6378 115.93 123.6752 120.39 119.0167 119.7625 121.0863 119.5353 120.7491 119.7153 119.2573 119.3796 121.3521 121.0777 119.1366 119.7812 111.2197 111.3354 105.6194 109.5524 109.573 109.4562 106.3308 111.3881 110.0967 109.2303 109.7457 109.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 10 10 10 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 37 37 21 21 38 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 11 11 11 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 13 28 12 15 16 19 22 40 41 42 19 23 43 44 45 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 34.6832 130.5044 -90.2809 -35.2148 85.1327 -154.3858 178.8351 -0.3723 -61.2845 61.2006 179.919 -107.2801 76.8898 -175.3059 -56.4012 65.8727 -27.1699 -145.8152 95.0961 107.7554 -10.89 -129.9787 0.8574 -124.3831 116.7216 -118.4518 116.3078 -2.5875 -165.4878 10.9647 -35.4936 140.9589 122.4776 -138.0201 -8.1754 -46.2662 53.2361 -176.9192 4.2092 -177.3778 172.9485 -8.6384 23.1234 -95.344 151.805 128.1645 9.6971 -103.1539 -113.9149 127.6176 14.7667 25.1801 152.3321 -89.567 -92.6478 34.5041 152.6051 143.1372 -89.7108 28.3901 -62.1046 58.9614 178.3558 53.6679 174.7339 -65.8717 178.1908 -60.7432 58.6513 55.0387 173.953 -66.5308 -60.4009 58.5134 178.0296 174.3404 -66.7453 52.7709 -169.8238 10.6543 67.8667 -111.6552 -51.0666 129.4115 44.6324 -131.5745 165.8747 -10.3322 -82.5182 101.2749 -125.4573 51.5396 56.1226 -126.8804 -3.6662 175.5691 179.3233 -1.4413 7.9741 -176.2528 -174.9214 0.8516 -179.8727 -0.0839 0.9537 -179.2576 175.9672 -2.8441 0.2253 -178.586 0.1531 179.3843 -179.6378 -0.4066 -0.741 -179.9673 178.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.25669999999974 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6753,1.6492,.4421;-1.6721,-2.0895,-1.5403;-6.0309,.1223,-1.0019;-5.3629,-1.3455,.5903;1.8988,-1.7985,1.56;2.1346,1.8382,.4858;3.9465,-2.4593,-.4115;-2.6671,-.7542,.1468;.6416,-.5779,.1032;-1.7273,-.0832,1.0562;-3.508,1.5278,-.0221;-3.7117,.044,-.503;-.6167,-1.0723,.5697;-1.676,-1.4683,-.4972;-4.3501,1.8592,1.2206;-3.8081,2.5166,-1.1509;-5.1817,-.457,-.2723;1.8299,-.9542,.6666;3.0575,-.2933,.0958;3.2047,1.1125,.0514;4.1195,-1.0956,-.3518;4.3983,1.6854,-.4017;5.3086,-.5258,-.8166;5.4392,.8593,-.8298;2.2284,3.2641,.4903;4.6429,-3.2078,.5951;.6419,.1957,-.5475;-1.9903,-.1215,2.115;-3.5214,-.0013,-1.5814;-.4165,-1.8606,1.2976;-4.178,1.1476,2.0326;-4.1167,2.8634,1.5836;-5.4106,1.8206,.9555;-3.1467,2.3574,-2.0076;-4.8397,2.3513,-1.4735;-3.7023,3.5526,-.8146;4.5216,2.7603,-.4268;6.1023,-1.1709,-1.1774;6.3586,1.3108,-1.1895;3.0335,3.6063,1.1492;2.3896,3.656,-.5195;1.2706,3.6199,.8691;4.4767,-4.2614,.3642;5.7186,-2.9994,.5755;4.2356,-2.9774,1.584; Gaussian 16 GINC-DIZZY GMALLOCI methicillin opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.25669999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6753,1.6492,.4421;-1.6721,-2.0895,-1.5403;-6.0309,.1223,-1.0019;-5.3629,-1.3455,.5903;1.8988,-1.7985,1.56;2.1346,1.8382,.4858;3.9465,-2.4593,-.4115;-2.6671,-.7542,.1467;.6416,-.5779,.1032;-1.7273,-.0832,1.0562;-3.508,1.5278,-.0221;-3.7117,.044,-.503;-.6167,-1.0723,.5697;-1.676,-1.4683,-.4972;-4.3501,1.8592,1.2206;-3.8081,2.5166,-1.1509;-5.1817,-.457,-.2723;1.8299,-.9542,.6666;3.0575,-.2933,.0958;3.2046,1.1125,.0514;4.1195,-1.0956,-.3518;4.3983,1.6854,-.4017;5.3086,-.5258,-.8166;5.4392,.8593,-.8298;2.2284,3.2641,.4903;4.6429,-3.2078,.5951;.6419,.1957,-.5475;-1.9903,-.1215,2.115;-3.5214,-.0013,-1.5814;-.4165,-1.8606,1.2976;-4.178,1.1476,2.0326;-4.1167,2.8634,1.5836;-5.4106,1.8206,.9555;-3.1467,2.3574,-2.0076;-4.8397,2.3513,-1.4735;-3.7023,3.5526,-.8146;4.5216,2.7603,-.4268;6.1023,-1.1709,-1.1774;6.3586,1.3108,-1.1895;3.0335,3.6063,1.1492;2.3896,3.656,-.5195;1.2706,3.6199,.8691;4.4767,-4.2614,.3642;5.7186,-2.9994,.5755;4.2356,-2.9774,1.584; methicillin 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 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 10 11 14 17 17 18 20 25 21 26 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 22 23 24 37 24 38 39 40 41 42 43 44 45 1.8388 1.8945 1.2141 1.2606 1.2515 1.2311 1.364 1.4289 1.376 1.4348 1.4699 1.4665 1.3809 1.4302 1.3678 1.011 1.5648 1.0916 1.573 1.5373 1.5304 1.57 1.0961 1.5548 1.0915 1.0934 1.093 1.0938 1.0939 1.0934 1.0944 1.5065 1.4142 1.4042 1.3994 1.3981 1.3961 1.0822 1.3913 1.0846 1.0857 1.0952 1.0952 1.0897 1.0913 1.0959 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 40 40 41 7 7 7 43 43 44 1 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 25 26 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 37 37 24 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 89.6585 118.7129 115.1856 118.7561 93.7685 125.8833 122.3364 118.343 118.3848 103.9779 118.1362 111.3324 88.4462 115.4754 116.7691 105.1103 108.5428 109.2094 112.306 111.0141 110.4578 106.604 115.3482 106.843 112.1712 108.5009 107.092 120.4937 117.6277 107.8099 83.7262 112.2877 113.4917 131.8807 135.8624 92.1394 111.9492 110.4617 109.1207 108.5272 108.0365 108.6613 111.4077 107.754 111.4708 108.506 108.6622 108.9675 128.8751 113.5167 117.6061 122.4225 122.0184 115.5394 122.1913 119.1046 118.6378 115.93 123.6752 120.39 119.0167 119.7625 121.0863 119.5353 120.7491 119.7153 119.2573 119.3796 121.3521 121.0777 119.1366 119.7812 111.2197 111.3354 105.6194 109.5524 109.573 109.4562 106.3308 111.3881 110.0967 109.2303 109.7457 109.9753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 10 10 10 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 37 37 21 21 38 38 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 11 11 11 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 13 28 12 15 16 19 22 40 41 42 19 23 43 44 45 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 39 34.6832 130.5044 -90.2809 -35.2148 85.1327 -154.3858 178.8351 -0.3723 -61.2845 61.2006 179.919 -107.2801 76.8898 -175.3059 -56.4012 65.8727 -27.1699 -145.8152 95.0961 107.7554 -10.89 -129.9787 0.8574 -124.3831 116.7216 -118.4518 116.3078 -2.5875 -165.4878 10.9647 -35.4936 140.9589 122.4776 -138.0201 -8.1754 -46.2662 53.2361 -176.9192 4.2092 -177.3778 172.9485 -8.6384 23.1234 -95.344 151.805 128.1645 9.6971 -103.1539 -113.9149 127.6176 14.7667 25.1801 152.3321 -89.567 -92.6478 34.5041 152.6051 143.1372 -89.7108 28.3901 -62.1046 58.9614 178.3558 53.6679 174.7339 -65.8717 178.1908 -60.7432 58.6513 55.0387 173.953 -66.5308 -60.4009 58.5134 178.0296 174.3404 -66.7453 52.7709 -169.8238 10.6543 67.8667 -111.6552 -51.0666 129.4115 44.6324 -131.5745 165.8747 -10.3322 -82.5182 101.2749 -125.4573 51.5396 56.1226 -126.8804 -3.6662 175.5691 179.3233 -1.4413 7.9741 -176.2528 -174.9214 0.8516 -179.8727 -0.0839 0.9537 -179.2576 175.9672 -2.8441 0.2253 -178.586 0.1531 179.3843 -179.6378 -0.4066 -0.741 -179.9673 178.0461 -1.1802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00156 0.00271 0.00343 0.00388 0.00397 0.00405 0.00428 0.00472 0.00604 0.00746 0.01288 0.01409 0.01446 0.01697 0.01733 0.01772 0.01835 0.02097 0.02246 0.02334 0.02747 0.02802 0.03100 0.03278 0.03398 0.03614 0.04020 0.04132 0.04372 0.04502 0.04525 0.04784 0.04879 0.05002 0.05278 0.05540 0.05764 0.06020 0.06484 0.07290 0.07484 0.08254 0.08697 0.08710 0.08768 0.08821 0.09879 0.10850 0.10864 0.11682 0.11911 0.12269 0.12310 0.12347 0.12580 0.12754 0.13082 0.13333 0.14525 0.14641 0.15191 0.15504 0.15741 0.16988 0.17330 0.17612 0.18038 0.18155 0.18458 0.18525 0.18575 0.18887 0.18908 0.19084 0.19512 0.19936 0.20349 0.20649 0.21221 0.22217 0.22853 0.23007 0.24293 0.25365 0.26087 0.26885 0.27822 0.29841 0.30029 0.30562 0.32751 0.32927 0.33086 0.33430 0.33477 0.33795 0.33833 0.33999 0.34123 0.34137 0.34236 0.34336 0.34449 0.34633 0.34701 0.34712 0.34798 0.34855 0.35228 0.36155 0.36467 0.36790 0.37005 0.37549 0.38294 0.40536 0.43601 0.45402 0.45743 0.46541 0.47022 0.49582 0.50894 0.54485 0.58367 0.76124 0.79807 0.84384 Angle between quadratic step and forces= 79.52 degrees. 1 2 0.00001026 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.47488 3.58008 2.29424 2.38223 2.36504 2.32646 2.57753 2.70032 2.60021 2.71132 2.77764 2.77124 2.60945 2.70260 2.58480 1.91043 2.95701 2.06281 2.97246 2.90512 2.89202 2.96695 2.07126 2.93806 2.06254 2.06614 2.06549 2.06704 2.06725 2.06625 2.06812 2.84695 2.67242 2.65360 2.64452 2.64203 2.63827 2.04504 2.62917 2.04957 2.05163 2.06954 2.06958 2.05914 2.06233 2.07086 2.06739 1.56484 2.07193 2.01037 2.07268 1.63657 2.19708 2.13517 2.06548 2.06621 1.81476 2.06187 1.94312 1.54368 2.01543 2.03800 1.83452 1.89443 1.90606 1.96011 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2.58479 1.91043 2.95701 2.06281 2.97246 2.90512 2.89202 2.96695 2.07126 2.93806 2.06254 2.06614 2.06549 2.06704 2.06725 2.06625 2.06812 2.84695 2.67242 2.65359 2.64452 2.64203 2.63827 2.04504 2.62917 2.04957 2.05163 2.06954 2.06958 2.05914 2.06233 2.07086 2.06739 1.56484 2.07193 2.01037 2.07268 1.63657 2.19708 2.13517 2.06548 2.06621 1.81476 2.06187 1.94312 1.54368 2.01543 2.03800 1.83452 1.89443 1.90606 1.96011 1.93756 1.92785 1.86059 2.01321 1.86476 1.95776 1.89370 1.86911 2.10301 2.05299 1.88164 1.46130 1.95979 1.98081 2.30175 2.37125 1.60814 1.95388 1.92792 1.90451 1.89416 1.88559 1.89650 1.94443 1.88066 1.94553 1.89379 1.89651 1.90184 2.24929 1.98124 2.05261 2.13668 2.12962 2.01654 2.13264 2.07877 2.07062 2.02336 2.15854 2.10120 2.07723 2.09025 2.11336 2.08629 2.10747 2.08943 2.08143 2.08357 2.11799 2.11320 2.07933 2.09058 1.94115 1.94317 1.84341 1.91205 1.91241 1.91037 1.85582 1.94409 1.92155 1.90643 1.91542 1.91943 0.60533 2.27773 -1.57570 -0.61461 1.48584 -2.69454 3.12126 -0.00650 -1.06962 1.06815 3.14018 -1.87238 1.34199 -3.05967 -0.98439 1.14969 -0.47420 -2.54495 1.65974 1.88069 -0.19006 -2.26855 0.01496 -2.17090 2.03717 -2.06738 2.02995 -0.04516 -2.88831 0.19137 -0.61948 2.46020 2.13764 -2.40890 -0.14268 -0.80750 0.92914 -3.08782 0.07346 -3.09583 3.01853 -0.15076 0.40358 -1.66407 2.64949 2.23689 0.16924 -1.80038 -1.98819 2.22735 0.25772 0.43948 2.65870 -1.56324 -1.61701 0.60221 2.66346 2.49822 -1.56575 0.49550 -1.08393 1.02907 3.11290 0.93668 3.04968 -1.14968 3.11002 -1.06017 1.02366 0.96061 3.03605 -1.16118 -1.05419 1.02125 3.10720 3.04281 -1.16493 0.92103 -2.96399 0.18595 1.18449 -1.94876 -0.89129 2.25865 0.77899 -2.29640 2.89506 -0.18033 -1.44021 1.76758 -2.18964 0.89954 0.97953 -2.21447 -0.06399 3.06426 3.12978 -0.02515 0.13917 -3.07619 -3.05296 0.01486 -3.13937 -0.00146 0.01664 -3.12864 3.07121 -0.04964 0.00393 -3.11691 0.00267 3.13085 -3.13527 -0.00710 -0.01293 -3.14102 3.10749 -0.02060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.337590e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 10 11 14 17 17 18 20 25 21 26 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 22 23 24 37 24 38 39 40 41 42 43 44 45 1.8388 1.8945 1.2141 1.2606 1.2515 1.2311 1.364 1.4289 1.376 1.4348 1.4699 1.4665 1.3809 1.4302 1.3678 1.011 1.5648 1.0916 1.573 1.5373 1.5304 1.57 1.0961 1.5548 1.0915 1.0934 1.093 1.0938 1.0939 1.0934 1.0944 1.5065 1.4142 1.4042 1.3994 1.3981 1.3961 1.0822 1.3913 1.0846 1.0857 1.0952 1.0952 1.0897 1.0913 1.0959 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 40 40 41 7 7 7 43 43 44 1 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 25 26 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 37 37 24 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 89.6585 118.7129 115.1856 118.7561 93.7685 125.8833 122.3364 118.343 118.3848 103.9779 118.1362 111.3324 88.4462 115.4754 116.7691 105.1103 108.5428 109.2094 112.306 111.0141 110.4578 106.604 115.3482 106.843 112.1712 108.5009 107.092 120.4937 117.6277 107.8099 83.7262 112.2877 113.4917 131.8807 135.8624 92.1394 111.9492 110.4617 109.1207 108.5272 108.0365 108.6613 111.4077 107.754 111.4708 108.506 108.6622 108.9675 128.8751 113.5167 117.6061 122.4225 122.0184 115.5394 122.1913 119.1046 118.6378 115.93 123.6752 120.39 119.0167 119.7625 121.0863 119.5353 120.7491 119.7153 119.2573 119.3796 121.3521 121.0777 119.1366 119.7812 111.2197 111.3354 105.6194 109.5524 109.573 109.4562 106.3308 111.3881 110.0967 109.2303 109.7457 109.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 10 10 10 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 37 37 21 21 38 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 11 11 11 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 13 28 12 15 16 19 22 40 41 42 19 23 43 44 45 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 37 24 37 24 38 24 38 23 39 23 39 22 39 22 34.6832 130.5044 -90.2809 -35.2148 85.1327 -154.3858 178.8351 -0.3723 -61.2845 61.2006 179.919 -107.2801 76.8898 -175.3059 -56.4012 65.8727 -27.1699 -145.8152 95.0961 107.7554 -10.89 -129.9787 0.8574 -124.3831 116.7216 -118.4518 116.3078 -2.5875 -165.4878 10.9647 -35.4936 140.9589 122.4776 -138.0201 -8.1754 -46.2662 53.2361 -176.9192 4.2092 -177.3778 172.9485 -8.6384 23.1234 -95.344 151.805 128.1645 9.6971 -103.1539 -113.9149 127.6176 14.7667 25.1801 152.3321 -89.567 -92.6478 34.5041 152.6051 143.1372 -89.7108 28.3901 -62.1046 58.9614 178.3558 53.6679 174.7339 -65.8717 178.1908 -60.7432 58.6513 55.0387 173.953 -66.5308 -60.4009 58.5134 178.0296 174.3404 -66.7453 52.7709 -169.8238 10.6543 67.8667 -111.6552 -51.0666 129.4115 44.6324 -131.5745 165.8747 -10.3322 -82.5182 101.2749 -125.4573 51.5396 56.1226 -126.8804 -3.6662 175.5691 179.3233 -1.4413 7.9741 -176.2528 -174.9214 0.8516 -179.8727 -0.0839 0.9537 -179.2576 175.9672 -2.8441 0.2253 -178.586 0.1531 179.3843 -179.6378 -0.4066 -0.741 -179.9673 178.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 45 45 45 1.00e+00 60 F 0.000000 4.231755 0.000000 4.836119 4.917453 0.000000 4.752788 4.326088 2.266252 0.000000 5.090190 4.737851 8.551758 7.340131 0.000000 3.814775 5.832851 8.475390 8.146111 3.799345 0.000000 7.015268 5.742801 10.322941 9.429215 2.918371 4.749484 0.000000 2.616778 2.370452 3.661006 2.795301 4.892327 5.467330 6.852693 0.000000 3.231604 3.215437 6.799598 6.072977 2.278652 2.865838 3.837578 3.313724 0.000000 1.838830 3.281747 4.774813 3.876565 4.042830 4.351065 6.324012 1.469866 2.600978 0.000000 1.894497 4.331257 3.049631 3.474391 6.542167 5.673869 8.462792 2.437842 4.655017 2.632277 0.000000 2.759881 3.128567 2.373543 2.419181 6.255246 6.194814 8.057552 1.466478 4.439145 2.526863 1.572960 0.000000 2.922945 2.569141 5.762902 4.754145 2.799186 4.005923 4.869244 2.117623 1.430152 1.564785 3.933230 3.460648 0.000000 3.255960 1.214059 4.663674 3.845869 4.137642 5.140033 5.709887 1.380860 2.554370 2.081846 3.543755 2.535979 1.554753 0.000000 2.793721 5.512397 3.283497 3.419553 7.248618 6.526211 9.494651 3.288735 5.666215 3.267892 1.537324 2.583254 4.791254 4.601512 0.000000 2.799840 5.092157 3.270392 4.512770 7.650966 6.201153 9.243452 3.699211 5.563208 3.995037 1.530393 2.557884 5.101565 4.566467 2.519938 0.000000 4.152294 4.073071 1.260624 1.251525 7.435693 7.705207 9.346285 2.566521 5.836667 3.719834 2.608292 1.570044 4.682610 3.655517 2.878420 3.391328 0.000000 4.371971 4.292221 8.107701 7.203830 1.231110 2.814771 2.812176 4.531345 1.367815 3.682944 5.926820 5.750967 2.451313 3.729641 6.812800 6.865610 7.091592 0.000000 5.127618 5.317125 9.163879 8.500287 2.398336 2.355262 2.395745 5.743350 2.432575 4.884797 6.814383 6.804007 3.785615 4.913097 7.795588 7.522386 8.249016 1.506542 0.000000 4.924878 6.047200 9.348014 8.929465 3.529149 1.363972 3.677358 6.162085 3.070722 5.173400 6.725880 7.020337 4.432208 5.548210 7.681085 7.252299 8.538076 2.557275 1.414185 0.000000 6.460928 5.995196 10.243842 9.532347 3.013369 3.639884 1.375973 6.813425 3.545466 6.098583 8.072738 7.915125 4.825010 5.809300 9.106998 8.748327 9.323389 2.509882 1.404222 2.423894 0.000000 6.132047 7.238508 10.562780 10.268995 4.715224 2.436302 4.169340 7.494862 4.414793 6.540453 7.917000 8.275098 5.805059 6.844922 8.899284 8.282379 9.817500 3.834794 2.441438 1.399420 2.795414 0.000000 7.422213 7.190142 11.359490 10.794986 4.346791 4.166429 2.399562 8.036889 4.756993 7.294345 9.087361 9.043704 6.109738 7.055140 10.155231 9.616738 10.504581 3.805901 2.440058 2.804282 1.398100 2.426970 0.000000 7.270297 7.731096 11.495014 11.115881 5.030824 3.689108 3.662838 8.322790 5.094355 7.470239 9.008388 9.192946 6.508672 7.493632 10.051576 9.400104 10.716621 4.307554 2.803139 2.415316 2.406600 1.396114 1.391296 0.000000 4.224746 6.928005 8.961733 8.881761 5.184806 1.428950 6.043446 6.342743 4.174769 5.212719 6.015245 6.829341 5.186970 6.214091 6.766333 6.300107 8.326878 4.240688 3.673970 2.403132 4.826216 2.827828 5.055587 4.223159 0.000000 7.970824 6.759461 11.294758 10.177684 3.232262 5.636158 1.434771 7.723851 4.813377 7.110272 9.446924 9.032198 5.676665 6.644433 10.341225 10.355570 10.239261 3.605184 3.355199 4.585788 2.373209 4.999713 3.103121 4.382442 6.908434 0.000000 2.908870 3.400353 6.688698 6.303037 3.161972 2.448139 4.241276 3.512011 1.010956 2.874609 4.390024 4.356526 2.107171 2.853871 5.551042 5.055036 5.866546 2.051266 2.547140 2.786878 3.714721 4.043621 4.729740 4.851127 3.606742 5.375674 0.000000 2.456268 4.163542 5.108925 3.898392 4.271415 4.848638 6.862551 2.175394 3.344049 1.091592 3.096894 3.137583 2.275691 2.955667 3.208122 4.574971 3.999594 4.169485 5.439371 5.724383 6.660560 7.100214 7.875978 8.051750 5.647904 7.472261 3.757428 0.000000 3.198006 2.789654 2.578500 3.148702 6.517414 6.296609 7.948652 2.069631 4.527863 3.191031 2.183967 1.096062 3.769866 2.594834 3.464060 2.570479 2.162855 5.882018 6.795616 7.010473 7.816186 8.182860 8.878549 9.033146 6.929274 9.037476 4.294335 4.002791 0.000000 3.825546 3.111649 6.382842 5.023155 2.330965 4.565978 4.724000 2.759243 2.047305 2.221547 4.772774 4.210418 1.091451 2.227415 5.414388 6.054540 5.209703 2.503212 3.996200 4.848215 4.886836 6.216470 6.247276 6.798007 5.823154 5.282700 2.958589 2.483749 4.624486 0.000000 3.007474 5.433573 3.700372 3.114458 6.769763 6.535903 9.219100 3.075083 5.470736 2.911004 2.194387 2.804364 4.444217 4.416164 1.093355 3.485111 2.982425 6.509812 7.627561 7.643941 8.919938 8.931312 10.045554 10.038249 6.920953 9.942056 5.549315 2.530505 3.848687 4.872124 0.000000 2.956008 6.345565 4.226389 4.500535 7.610543 6.429231 9.865549 4.153723 6.056141 3.830179 2.175511 3.530842 5.363629 5.389862 1.093010 2.773643 3.950181 7.125803 7.977978 7.682191 9.341038 8.822436 10.299723 10.057659 6.451047 10.703688 5.856900 3.703267 4.310276 6.007439 1.774700 0.000000 3.774353 5.957683 2.664604 3.187416 8.178635 7.559816 10.379930 3.848441 6.565758 4.147431 2.159040 2.858234 5.612442 5.184022 1.093829 2.736712 2.597562 7.759340 8.770208 8.691474 10.051662 9.903322 11.115166 11.037640 7.788085 11.246709 6.444586 4.100586 3.650251 6.213570 1.769878 1.776579 0.000000 2.944074 4.708213 3.784905 5.037062 7.446821 5.863264 8.721360 3.814875 5.236688 4.166311 2.181960 2.816872 4.980559 4.368071 3.481041 1.093940 3.882433 6.548582 7.066967 6.791799 8.213511 7.743227 9.012339 8.794785 5.996055 9.920875 4.599791 4.947506 2.425991 6.014056 4.341715 3.754145 3.767432 0.000000 3.765109 5.455136 2.570903 4.266060 8.475222 7.262385 10.073130 4.121843 6.411817 4.691827 2.134987 2.745493 5.807709 5.054825 2.782099 1.093415 3.073506 7.745281 8.474789 8.280783 9.664678 9.323797 10.568644 10.406509 7.392373 11.184955 5.962557 5.206842 2.698921 6.706927 3.765594 3.182887 2.551027 1.775266 0.000000 3.051397 6.040012 4.150241 5.359404 8.102140 6.220839 9.737093 4.532644 6.064130 4.540923 2.183095 3.522442 5.729506 5.423684 2.725685 1.094401 4.308146 7.287662 7.830359 7.376301 9.110445 8.323269 9.890852 9.529976 6.079349 10.832066 5.496574 5.001276 3.640234 6.675331 3.757284 2.529420 3.008617 1.777808 1.780775 0.000000 6.355351 7.944879 10.892390 10.751511 5.622152 2.716772 5.251235 8.022330 5.145726 7.023819 8.133689 8.670115 6.487153 7.503078 9.068229 8.364645 10.223893 4.715711 3.426506 2.162895 3.877514 1.082190 3.401405 2.148978 2.520678 6.056162 4.652201 7.561077 8.581908 6.979308 9.183251 8.869772 10.071867 7.839849 9.428474 8.271030 0.000000 8.430097 7.836843 12.203178 11.601979 5.055357 5.250133 2.625632 8.878581 5.640053 8.214332 10.048634 9.911889 6.943082 7.813666 11.143824 10.574226 11.342690 4.658437 3.414968 3.888484 2.149150 3.415237 1.084588 2.163856 6.120277 3.069310 5.663908 8.799479 9.702928 7.006889 11.016523 11.328174 12.084921 9.933846 11.498710 10.889122 4.303049 0.000000 8.204912 8.727972 12.447831 12.149837 6.092437 4.574666 4.542887 9.354897 6.158135 8.507051 9.937828 10.172916 7.578190 8.529883 10.990305 10.238072 11.710914 5.393069 3.888801 3.395123 3.392129 2.145651 2.148229 1.085674 4.867880 5.152348 5.859713 9.092629 9.974509 7.883308 11.019500 10.946882 11.973995 9.597688 11.250149 10.314473 2.461177 2.494972 0.000000 5.148023 7.862354 9.946231 9.763781 5.537816 2.091432 6.329395 7.246732 4.931778 6.023817 6.962955 7.804905 5.962228 7.116251 7.587782 7.299649 9.274666 4.741190 4.039400 2.730052 5.053701 2.820932 5.110223 4.153271 1.095154 7.023446 4.497760 6.329865 7.964745 6.466116 7.670113 7.201796 8.633010 7.051167 8.392852 7.016364 2.326790 6.136129 4.668541 0.000000 4.634154 7.109844 9.144656 9.292397 5.858038 2.092856 6.311371 6.742744 4.622726 5.780525 6.289579 7.090351 5.707982 6.541307 7.188920 6.333150 8.619906 4.793120 4.052368 2.731231 5.059485 2.816384 5.108425 4.149416 1.095174 7.309712 3.876682 6.355629 7.031643 6.450507 7.479254 6.883603 8.147914 5.878044 7.407793 6.099917 2.314337 6.125017 4.658526 1.789291 0.000000 3.569894 6.860128 8.309372 8.290756 5.498237 2.016854 6.764457 5.929616 4.313243 4.768234 5.292108 6.284350 5.066376 6.036491 5.900521 5.575944 7.717266 4.612564 4.370813 3.270485 5.642919 3.890970 6.027723 5.280535 1.089652 7.620044 3.758577 5.117026 6.487043 5.750260 6.095365 5.486923 6.919833 5.420488 6.665809 5.250612 3.603759 7.105282 5.954630 1.785009 1.783741 0.000000 8.531584 6.793498 11.467028 10.265034 3.760493 6.534943 2.032276 7.961223 5.323850 7.511695 9.870080 9.291845 6.012873 6.811692 10.775315 10.810848 10.400104 4.246734 4.222781 5.531246 3.265342 5.996436 4.005135 5.345419 7.855157 1.091337 5.950000 7.875608 9.268410 5.529809 10.341358 11.229280 11.623183 10.370591 11.571493 11.372947 7.066222 3.817113 6.083213 8.037342 8.235411 8.523398 0.000000 8.734819 7.741261 12.259073 11.204273 4.123400 6.021293 2.099104 8.691657 5.644660 8.011068 10.294787 9.967785 6.621896 7.627305 11.198278 11.142950 11.224922 4.394717 3.825531 4.847936 2.653608 4.964432 2.867926 4.116140 7.170788 1.095851 6.102690 8.371324 9.950846 6.281598 10.828811 11.494478 12.134093 10.675255 12.012754 11.559187 5.967529 2.561934 4.701393 7.153578 7.521686 7.980337 1.783173 0.000000 7.592619 6.741673 11.031600 9.786808 2.617464 5.367558 2.081856 7.392922 4.568003 6.649147 9.101600 8.754660 5.310613 6.446387 9.860990 10.117555 9.923861 3.274524 3.287426 4.487665 2.702231 5.070644 3.595109 4.689935 6.646899 1.094015 5.246582 6.870180 8.890910 4.792876 9.381092 10.191990 10.791883 9.790676 10.959196 10.554827 6.086564 3.791252 5.530716 6.706626 7.199630 7.268186 1.787350 1.793562 0.000000 0.4027485 0.0996380 0.0862272 1 -1618.44270265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.38D+02 6.06D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 4.10D+01 1.18D+00. 135 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 3.98D-01 6.17D-02. 135 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 1.53D-03 2.73D-03. 135 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 3.26D-06 1.67D-04. 106 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 4.59D-09 4.82D-06. 30 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 4.87D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 5.35D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 814 with 138 vectors. Isotropic polarizability for W= 0.000000 294.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12219.600S 2018-04-14T21:03:32.000 -19.05882 -19.05707 -14.36984 -14.36017 -10.30164 -10.29325 -10.26425 -10.25449 -10.25433 -10.24504 -10.24301 -10.23952 -10.23438 -10.22934 -10.21354 -10.20404 -10.20163 -10.19295 -10.18890 -10.17491 -10.17351 -7.93374 -5.89841 -5.89558 -5.88865 -1.07367 -1.05412 -1.05050 -1.03832 -0.99277 -0.97349 -0.92758 -0.90422 -0.85780 -0.82399 -0.78146 -0.76350 -0.75578 -0.72413 -0.70441 -0.69302 -0.68637 -0.67540 -0.63136 -0.61913 -0.59456 -0.58782 -0.56743 -0.54772 -0.53884 -0.51411 -0.50256 -0.49453 -0.49052 -0.48346 -0.47818 -0.47343 -0.46816 -0.46008 -0.45551 -0.44548 -0.44181 -0.43610 -0.42886 -0.42036 -0.41574 -0.41094 -0.40564 -0.39361 -0.39323 -0.38786 -0.38294 -0.38041 -0.37467 -0.37052 -0.36234 -0.35842 -0.35441 -0.35013 -0.33904 -0.33830 -0.32577 -0.32165 -0.31410 -0.28570 -0.27985 -0.26776 -0.25847 -0.25137 -0.24514 -0.23294 -0.22781 -0.21923 -0.20443 -0.20084 -0.02793 0.00259 0.00449 0.01087 0.03212 0.06016 0.07963 0.08875 0.09951 0.10608 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2.22430 2.24118 2.24752 2.26903 2.28532 2.28976 2.30216 2.31882 2.32519 2.33631 2.34318 2.35686 2.36330 2.38419 2.39582 2.40641 2.41142 2.44813 2.46243 2.46805 2.47686 2.48635 2.49214 2.50230 2.50843 2.51597 2.52373 2.52748 2.54536 2.55305 2.55933 2.56652 2.56876 2.58052 2.59309 2.60271 2.60642 2.63188 2.63292 2.64266 2.66192 2.66652 2.67536 2.67991 2.68319 2.69586 2.70279 2.71512 2.72060 2.73043 2.73986 2.75571 2.76008 2.76823 2.77337 2.78516 2.79442 2.80396 2.82813 2.84268 2.85017 2.85851 2.87223 2.88039 2.89740 2.90720 2.91158 2.92162 2.92674 2.96508 2.96705 2.99519 3.00372 3.01063 3.06352 3.07074 3.07978 3.09492 3.12785 3.13398 3.16395 3.18675 3.19944 3.21106 3.21432 3.22904 3.25398 3.27963 3.32366 3.35442 3.40517 3.40568 3.42033 3.42304 3.42765 3.43749 3.44120 3.45416 3.45867 3.48642 3.49536 3.53173 3.79653 3.91382 3.96865 4.05585 4.07725 4.08925 4.13471 4.16925 4.19739 4.23528 4.25692 4.30062 4.32503 4.38880 4.41438 4.44278 4.46906 4.48659 4.50658 4.58029 4.58752 4.62156 4.65373 4.68430 4.78531 4.86365 4.90218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C H H H H H H H H H H H H H H H H H H H 0.023108 -0.527111 -0.653966 -0.646780 -0.552291 -0.538828 -0.550930 -0.422657 -0.494682 -0.064787 -0.131323 0.017066 -0.039124 0.564323 -0.300209 -0.315063 0.529398 0.557512 -0.055575 0.328017 0.298051 -0.141992 -0.115432 -0.113128 -0.096213 -0.085267 0.293978 0.153964 0.109641 0.166333 0.112157 0.110464 0.123402 0.112815 0.130650 0.109906 0.115906 0.106879 0.114821 0.131434 0.131813 0.141803 0.125779 0.112827 0.123314 -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 O O O O O O N N C C C C C C C C C C C C C C C C C 0.023108 -0.527111 -0.653966 -0.646780 -0.552291 -0.538828 -0.550930 -0.422657 -0.200705 0.089177 -0.131323 0.126707 0.127209 0.564323 0.045814 0.038308 0.529398 0.557512 -0.055575 0.328017 0.298051 -0.026086 -0.008553 0.001692 0.308838 0.276653 -1.00000 346.721 -21.139 321.824 -16.012 -8.576 213.476 372.475 -17.133 373.392 -18.630 -13.371 270.807 -9.5561 -0.0013 -0.0013 0.0008 4.8395 6.0100 15.1439 20.9786 29.2823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1257 19.5434 29.0605 39.5298 47.4926 60.2307 64.9735 82.9676 84.0988 112.3015 118.9744 125.2189 148.0250 163.4739 173.9155 204.1376 212.1563 224.6756 234.5701 253.6288 262.2197 266.6422 272.1381 299.5840 305.6010 308.7492 324.9478 353.4494 366.5732 377.2871 388.4652 436.0655 459.2168 485.0015 508.1067 520.1536 530.7664 543.2880 549.3091 573.0669 620.5877 633.8403 659.4396 663.0721 687.7428 718.8475 734.8436 750.3502 772.4198 779.5930 804.3251 812.9082 842.9942 868.2968 881.2774 896.6108 928.6500 930.3766 957.1726 962.4560 977.8969 987.6954 1029.1579 1038.0753 1043.1699 1090.0959 1102.8283 1121.3189 1136.5218 1149.4323 1169.7914 1175.2860 1185.8793 1191.1241 1195.9923 1203.1575 1210.7263 1213.4226 1226.7672 1236.8588 1263.7556 1273.0301 1279.6170 1284.5107 1313.1461 1342.0113 1346.1036 1350.0623 1357.7309 1385.6929 1402.5095 1422.0108 1464.7367 1478.9845 1482.6374 1490.9767 1496.8689 1499.5459 1499.6841 1504.5765 1510.2644 1511.9420 1515.5100 1516.7028 1545.4137 1629.3276 1641.3054 1721.0568 1728.7779 1835.5424 3035.5940 3037.4782 3045.8900 3053.9888 3057.4559 3108.3185 3108.9438 3113.4264 3122.2606 3130.8281 3133.0428 3133.7421 3135.9390 3151.0372 3166.3043 3196.3859 3215.5294 3239.2478 3625.4736 5.2851 8.3366 6.0321 6.2921 9.8968 5.2750 4.8906 3.0799 3.8167 8.2950 5.7701 6.6709 5.4879 1.4408 2.2720 5.1121 2.7490 3.0908 2.5790 3.4677 4.7214 1.7116 1.3338 3.2892 3.8239 1.2127 6.0383 3.7321 4.9431 3.6937 7.1937 5.4241 5.1181 2.6998 7.5642 4.2148 2.4810 3.2494 4.5309 4.5595 3.9431 4.7355 4.7623 5.3236 5.6008 3.4738 6.2175 5.9126 2.0146 5.0091 5.1778 4.7368 5.0353 5.6062 1.4546 4.9996 4.5422 5.6116 1.7815 2.0708 1.2729 3.1128 1.7697 2.1593 8.3876 3.7223 3.1512 4.3071 2.3500 1.8242 1.2638 1.2694 1.9032 2.2156 1.2907 2.2867 1.4185 1.3484 2.3137 1.8069 1.8845 1.5533 1.9064 1.6358 3.3066 6.0045 3.8780 1.6852 1.9625 3.8271 1.2564 1.2510 1.3388 1.4740 1.0462 1.0597 1.1123 1.4855 1.0529 1.0505 1.2059 1.4319 1.4007 1.0508 1.9521 6.4130 6.5956 11.5417 9.5034 12.7768 1.0322 1.0330 1.0346 1.0425 1.0757 1.1073 1.0880 1.1044 1.1037 1.1029 1.0845 1.1030 1.1030 1.1048 1.1024 1.0882 1.0944 1.0922 1.0782 0.0005 0.0019 0.0030 0.0058 0.0132 0.0113 0.0122 0.0125 0.0159 0.0616 0.0481 0.0616 0.0708 0.0227 0.0405 0.1255 0.0729 0.0919 0.0836 0.1314 0.1913 0.0717 0.0582 0.1739 0.2104 0.0681 0.3757 0.2747 0.3914 0.3098 0.6396 0.6077 0.6359 0.3742 1.1506 0.6719 0.4118 0.5651 0.8055 0.8822 0.8947 1.1209 1.2202 1.3790 1.5608 1.0576 1.9781 1.9614 0.7082 1.7937 1.9736 1.8442 2.1083 2.4903 0.6656 2.3681 2.3079 2.8619 0.9616 1.1302 0.7172 1.7892 1.1044 1.3710 5.3777 2.6061 2.2581 3.1907 1.7884 1.4200 1.0189 1.0331 1.5769 1.8521 1.0877 1.9503 1.2251 1.1697 2.0516 1.6287 1.7732 1.4831 1.8392 1.5902 3.3594 6.3715 4.1402 1.8097 2.1315 4.3296 1.4561 1.4905 1.6923 1.8997 1.3549 1.3879 1.4684 1.9681 1.3953 1.4012 1.6205 1.9286 1.8955 1.4241 2.7469 10.0307 10.4685 20.1423 16.7343 25.3631 5.6041 5.6151 5.6550 5.7286 5.9248 6.3033 6.1958 6.3073 6.3393 6.3695 6.2722 6.3820 6.3906 6.4628 6.5117 6.5503 6.6672 6.7524 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