Supporting Information. Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study

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Supporting Information Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study Katia Snégaroff, Shinsuke Komagawa, Mitsuhiro Yonehara, Floris Chevallier, Philippe C. Gros, Masanobu Uchiyama*, and Florence Mongin*, Chimie et Photonique Moléculaires, UMR 6510 CNRS, Université de Rennes 1, Bâtiment 10A, Case 1003, Campus Scientifique de Beaulieu, 35042 Rennes, France The Institute of Physical and Chemical Research, RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan SOR, SRSMC, CNRS, Université de Nancy, Boulevard des Aiguillettes, 54506 Vandœuvre-Lès-Nancy, France florence.mongin@univ-rennes1.fr, uchi_yama@riken.jp Table of Contents 1. General Procedures S-2 2. Experimental Procedures S-2 3. Computational Methods S-3 4. Cartesian Coordinates and Total Electron Energies S-4 S-1

General Procedures: The reactions were performed in Schlenk tubes under argon atmosphere. THF was freshly distilled over sodium/benzophenone. Liquid chromatography separations were achieved on silica gel Merck Geduran Si 60 (63-200 μm). CdCl 2 TMEDA was prepared as described previously, 1 by adapting a known procedure. 2 1 H and 13 C-Nuclear magnetic resonance (NMR) spectra were recorded at 300 and 75 MHz, respectively. The procedure used to deprotonate anisole and the data concerning 2-iodoanisole have been previously described. 3 Experimental Procedures: (TMP) 3 CdLi, (P) 3 CdLi, (HMDS) 3 CdLi, (DA) 3 CdLi, (P)Cd(TMP) 2 Li, (HMDS)Cd(TMP) 2 Li, (TMP)Cd(HMDS) 2 Li, (DA)Cd(TMP) 2 Li and (TMP)Cd(DA) 2 Li: To a stirred, cooled (0 C) solution of the required secondary amine(s) (6.0 mmol) in THF (5 ml) was successively added BuLi (about 1.6 M hexanes solution, 6.0 mmol) and, 15 min later, CdCl 2 TMEDA (0.60 g, 2.0 mmol). The mixture was stirred for 15 min at 0 C. BuCd(TMP) 2 Li, s BuCd(TMP) 2 Li, t BuCd(TMP) 2 Li and TMSCH 2 Cd(TMP) 2 Li: To a stirred, cooled (0 C) solution of 2,2,6,6-tetramethylpiperidine (0.68 ml, 4.0 mmol) in THF (5 ml) was added BuLi (about 1.6 M hexanes solution, 4.0 mmol). After 15 min at 0 C, CdCl 2 TMEDA (0.60 g, 2.0 mmol) was added, and the mixture was stirred for 15 min at this temperature before addition of the required alkyllithium (2.0 mmol). The mixture was stirred for further 15 min at 0 C. Bu 2 Cd(TMP)Li, s Bu 2 Cd(TMP)Li, t Bu 2 Cd(TMP)Li and (TMSCH 2 ) 2 Cd(TMP)Li: To a stirred, cooled (0 C) solution of 2,2,6,6-tetramethylpiperidine (0.34 ml, 2.0 mmol) in THF (5 ml) was added BuLi (about 1.6 M hexanes solution, 2.0 mmol). After 15 min at 0 C, CdCl 2 TMEDA (0.60 g, 2.0 mmol) was added, and the mixture was stirred for 15 min at this temperature before addition of the required alkyllithium (4.0 mmol). The mixture was stirred for further 15 min at 0 C. 1 Snégaroff, K.; L'Helgoual'ch, J.-M.; Bentabed-Ababsa, G.; Nguyen, T. T.; Chevallier, F.; Yonehara, M.; Uchiyama, M.; Derdour, A.; Mongin, F. Chem. Eur. J. 2009, 15, 10280-10290. 2 Kedarnath, G.; Kumbhare, L. B.; Jain, V. K.; Phadnis, P. P.; Nethaji, M. Dalton Trans. 2006, 2714-2718. 3 L'Helgoual'ch, J.-M.; Bentabed-Ababsa, G.; Chevallier, F.; Yonehara, M.; Uchiyama, M.; Derdour, A.; Mongin, F. Chem. Commun. 2008, 5375-5377. S-2

Bu 3 CdLi and (TMSCH 2 ) 3 CdLi: To a stirred, cooled (0 C) solution of CdCl 2 TMEDA (0.60 g, 2.0 mmol) in THF (5 ml) was added the required alkyllithium (6.0 mmol). The mixture was stirred for 15 min at 0 C. Computational Methods: All calculations were carried with the Gaussian 03 program package. 4 The molecular structures and harmonic vibrational frequencies were obtained using the hybrid density functional method based on Becke's three parameter exchange function and the Lee Yang Parr nonlocal correlation functional (B3LYP). 5 We used Ahlrichs' SVP all electron basis set 6 for the zinc atom and 6 31G* for the other atoms (denoted as 631SVPs in the text). Geometry optimization and vibrational analysis were performed at the same level. All stationary points were optimized without any symmetry assumptions, and characterized by normal coordinate analysis at the same level of theory (number of imaginary frequencies, NIMAG, 0 for minima and 1 for TSs). The intrinsic reaction coordinate (IRC) method 7 was used to track minimum energy paths from transition structures to the corresponding local minima. The calculations were performed by using the RIKEN Cluster of Clusters (RICC) facility. 4 Gaussian 03, Revision E.01, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian, Inc., Wallingford CT, 2004. 5 (a) Becke, A. D. Phys. Rev. 1988, A38, 3098-3100. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. (d) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-788. 6 Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571-2577. 7 (a) Fukui, K. Acc. Chem. Res. 1981, 14, 363-368. (b) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154-2161. (c) Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1990, 94, 5523-5527. S-3

Cartesian Coordinates and Total Electron Energies Anisole (RT) SCF Done: E(RB+HF-LYP) = -346.764859470 A.U. 1 6 0-0.033044 1.063506 0.000049 2 6 0 1.336259 1.351973 0.000013 3 6 0 2.283834 0.331041-0.000041 4 6 0 1.852245-1.000705-0.000016 5 6 0 0.495405-1.303858 0.000061 6 6 0-0.455167-0.271301-0.000003 7 8 0-1.761713-0.671964-0.000073 8 6 0-2.768686 0.324864-0.000002 9 1 0-0.750652 1.876210-0.000023 10 1 0 1.655405 2.391147 0.000046 11 1 0 3.344433 0.564946-0.000013 12 1 0 2.578847-1.809088-0.000209 13 1 0 0.142801-2.330679 0.000331 14 1 0-3.720569-0.209733-0.000542 15 1 0-2.710567 0.960308-0.894119 16 1 0-2.711067 0.959481 0.894757 (NMe 2 ) 3 CdLi-Me 2 O (RT1) SCF Done: E(RB+HF-LYP) = -6033.20186680 A.U. 1 6 0-0.442331 2.524337-1.110458 2 7 0-0.577022 1.608958 0.018235 3 6 0-0.692602 2.380814 1.251380 4 7 0-0.579187-1.606634 0.018512 5 7 0 3.129232-0.001613-0.215256 6 48 0 1.040016 0.000017 0.069666 7 6 0-0.696018-2.377749 1.251998 8 6 0-0.445837-2.522726-1.109735 9 6 0 3.933326-1.195935-0.078809 10 6 0 3.934953 1.191678-0.079334 11 3 0-1.731998 0.002091-0.122451 12 6 0-4.432744-1.193081-0.112800 13 6 0-4.435809 1.191404-0.111584 14 8 0-3.655450 0.000194-0.156759 15 1 0-0.359295 1.967371-2.053979 16 1 0 0.443009 3.185349-1.042833 17 1 0-1.318757 3.197131-1.204068 18 1 0-0.805601 1.714086 2.118295 19 1 0-1.575762 3.051464 1.238621 20 1 0 0.179620 3.032339 1.452744 21 1 0-0.808013-1.710454 2.118608 22 1 0 0.175173-3.030550 1.453701 23 1 0-1.580213-3.047055 1.239544 24 1 0 0.438385-3.185190-1.041691 25 1 0-0.361748-1.966331-2.053496 26 1 0-1.323366-3.194134-1.203192 S-4

27 1 0 3.322507-2.097686-0.211935 28 1 0 4.438677-1.282228 0.905924 29 1 0 4.738067-1.233404-0.840005 30 1 0 4.440454 1.277703 0.905345 31 1 0 3.325331 2.094188-0.212815 32 1 0 4.739711 1.227748-0.840578 33 1 0-5.109404-1.246368-0.976131 34 1 0-5.022451-1.236737 0.812834 35 1 0-3.731404-2.028684-0.141574 36 1 0-5.025688 1.232592 0.814055 37 1 0-5.112547 1.243918-0.974900 38 1 0-3.736642 2.028878-0.139419 MeCd(μ-NMe 2 ) 2 Li-Me 2 O (RT2) SCF Done: E(RB+HF-LYP) = -5938.54789365 A.U. 1 6 0-0.098088 2.445111 1.187492 2 7 0-0.137104 1.600701-0.000062 3 6 0-0.097796 2.445284-1.187483 4 7 0-0.138050-1.598487-0.000061 5 48 0 1.525568 0.000828 0.000024 6 6 0-0.101608-2.443003 1.187435 7 6 0-0.101231-2.443253-1.187365 8 3 0-1.287031 0.001605-0.000233 9 6 0 3.736552-0.006188 0.000056 10 6 0-3.993422 1.191274 0.000021 11 6 0-3.989840-1.193621-0.000028 12 8 0-3.213213 0.000014-0.000155 13 1 0-0.136407 1.833964 2.101130 14 1 0-0.957108 3.145874 1.231280 15 1 0 0.810209 3.076143 1.255643 16 1 0-0.135880 1.834269-2.101218 17 1 0 0.810513 3.076332-1.255312 18 1 0-0.956812 3.146044-1.231385 19 1 0-0.136421-1.831738 2.101132 20 1 0 0.804037-3.077933 1.254598 21 1 0-0.963538-3.140203 1.232119 22 1 0 0.804430-3.078206-1.254097 23 1 0-0.135741-1.832180-2.101200 24 1 0-0.963154-3.140453-1.232181 25 1 0 4.119565-0.525228 0.885579 26 1 0 4.136327 1.013091 0.000260 27 1 0 4.119587-0.524877-0.885664 28 1 0-4.627632 1.239260 0.895630 29 1 0-4.627949 1.239317-0.895361 30 1 0-3.291921 2.027315-0.000076 31 1 0-4.624221-1.243521-0.895412 32 1 0-4.623892-1.243546 0.895587 33 1 0-3.285809-2.027526-0.000167 S-5

(NMe 2 )Cd(μ-NMe 2 )(μ-me)li-me 2 O (RT3) SCF Done: E(RB+HF-LYP) = -5938.52209277 A.U. 1 6 0 0.615345-2.140548 0.040253 2 7 0 0.611380 1.340626 0.016495 3 48 0-0.919798-0.420480 0.032857 4 6 0 0.543488 2.172431 1.211881 5 6 0 0.493121 2.183278-1.167455 6 3 0 1.737980-0.221518-0.003393 7 6 0 4.461737-1.507927-0.039657 8 6 0 4.395115 0.877388-0.048268 9 8 0 3.645514-0.338772-0.031632 10 1 0 0.002672-3.047296 0.058057 11 1 0 1.268084-2.217333 0.926641 12 1 0 1.249297-2.241080-0.857603 13 1 0 0.629491 1.556568 2.119123 14 1 0-0.399875 2.745361 1.297624 15 1 0 1.359535 2.922775 1.250235 16 1 0-0.451612 2.758833-1.206466 17 1 0 0.536766 1.575253-2.082709 18 1 0 1.308814 2.931946-1.234975 19 1 0 5.110920-1.530412 0.845394 20 1 0 5.081180-1.539116-0.945523 21 1 0 3.790168-2.368176-0.024256 22 1 0 5.011462 0.935350-0.954810 23 1 0 5.040842 0.941558 0.837163 24 1 0 3.671175 1.693988-0.039182 25 7 0-2.998027-0.117855-0.102545 26 6 0-3.985662-1.169773-0.052260 27 6 0-3.613215 1.186878-0.032224 28 1 0-3.513304-2.157839-0.122215 29 1 0-4.715219-1.098638-0.885065 30 1 0-4.586705-1.159186 0.881362 31 1 0-4.328136 1.357961-0.863111 32 1 0-2.857593 1.980231-0.088577 33 1 0-4.188764 1.347243 0.903752 MeCd(μ-NMe 2 )(μ-me)li-me 2 O (RT4) SCF Done: E(RB+HF-LYP) = -5843.86602908 A.U. 1 6 0-0.161936-2.118233-0.009448 2 7 0-0.125664 1.337143-0.003212 3 48 0 1.450023-0.429528-0.001901 4 6 0 0.010745 2.167862-1.190757 5 6 0 0.006685 2.168153 1.184605 6 3 0-1.236218-0.220316-0.005475 7 6 0 3.641317-0.121052 0.015036 8 1 0 0.452007-3.024793-0.013585 9 1 0-0.809539-2.210712-0.900026 10 1 0-0.808256-2.217752 0.881244 11 1 0-0.080006 1.559669-2.103472 S-6

12 1 0 0.982553 2.697361-1.249700 13 1 0-0.767669 2.956422-1.251341 14 1 0 0.978400 2.697407 1.246806 15 1 0-0.087478 1.560251 2.097143 16 1 0-0.771806 2.956902 1.242205 17 1 0 3.920025 0.759605-0.574235 18 1 0 4.172234-0.987282-0.394917 19 1 0 3.999233 0.036755 1.039309 20 6 0-3.986046-1.468654 0.007053 21 6 0-3.882490 0.914748 0.003866 22 8 0-3.152839-0.312723 0.001188 23 1 0-4.626098-1.487787-0.884976 24 1 0-4.616489-1.485594 0.905958 25 1 0-3.326738-2.338522 0.004562 26 1 0-4.508332 0.987290 0.903105 27 1 0-4.517702 0.985626-0.888907 28 1 0-3.144066 1.718295-0.000657 (NMe 2 )Cd(μ-Me) 2 Li-Me 2 O (RT5) SCF Done: E(RB+HF-LYP) = -5843.83900053 1 6 0-3.707597-1.192124 0.163615 2 7 0-2.903619-0.000232 0.031942 3 6 0-3.709525 1.190491 0.162139 4 48 0-0.797862 0.000394-0.057196 5 3 0 1.712378 0.001127-0.163456 6 6 0 4.387660-1.193043 0.155882 7 6 0 4.389390 1.191585 0.146549 8 8 0 3.613279-0.000723 0.012658 9 6 0 0.644831-1.866548-0.170439 10 6 0 0.645848 1.868162-0.163320 11 1 0-3.095449-2.095409 0.045793 12 1 0-4.512315-1.242836-0.598721 13 1 0-4.215908-1.267411 1.148175 14 1 0-3.098854 2.094610 0.043202 15 1 0-4.217950 1.266114 1.146640 16 1 0-4.514297 1.239003-0.600247 17 1 0 4.857124-1.227131 1.147380 18 1 0 5.164037-1.239834-0.618243 19 1 0 3.704344-2.036406 0.043392 20 1 0 5.165185 1.231757-0.628508 21 1 0 4.859710 1.232183 1.137421 22 1 0 3.707113 2.035043 0.028630 23 1 0 1.338025-1.989879-1.023609 24 1 0-0.097552-2.659811-0.310754 25 1 0 1.194245-2.140547 0.745944 26 1 0-0.097745 2.664184-0.279059 27 1 0 1.322618 1.998680-1.028387 28 1 0 1.213375 2.131658 0.745331 S-7

IM1 SCF Done: E(RB+HF-LYP) = -6379.97544906 A.U. 1 7 0 3.253747-1.648753-0.003484 2 3 0-0.437152 0.912864-0.048485 3 6 0 0.350429-0.141118 2.720607 4 7 0 0.647199 0.853933 1.697102 5 6 0 0.894741 2.135559 2.346639 6 48 0 2.190510 0.190015 0.182530 7 6 0-3.391616-1.983683-1.045944 8 6 0-4.770460-2.082248-0.835310 9 6 0-5.361384-1.522845 0.297091 10 6 0-4.559461-0.861958 1.232915 11 6 0-3.183258-0.759902 1.039076 12 6 0-2.600435-1.316213-0.105708 13 8 0-1.236023-1.153412-0.245083 14 6 0-0.527238-2.170825-0.971528 15 6 0-2.485289 2.362425-1.579573 16 8 0-1.950952 2.155404-0.276712 17 6 0-2.733548 2.748109 0.751535 18 7 0 1.038679 1.235929-1.462075 19 6 0 1.274030 2.670530-1.588829 20 6 0 1.143832 0.632626-2.783217 21 6 0 3.736057-2.362795 1.161721 22 6 0 4.093935-1.916979-1.153219 23 1 0 0.145034-1.116579 2.263701 24 1 0-0.543794 0.137488 3.316451 25 1 0 1.167128-0.281516 3.455501 26 1 0 1.115136 2.914504 1.605542 27 1 0 1.737691 2.116957 3.065342 28 1 0 0.013950 2.478033 2.928530 29 1 0-2.947703-2.420815-1.933592 30 1 0-5.381180-2.602667-1.568198 31 1 0-6.432530-1.607364 0.454996 32 1 0-5.004396-0.437510 2.129130 33 1 0-2.544320-0.273270 1.768989 34 1 0 0.532373-2.050537-0.732330 35 1 0-0.674458-2.062100-2.051382 36 1 0-0.864107-3.162047-0.649894 37 1 0-1.780100 1.917270-2.283580 38 1 0-2.582014 3.436200-1.790512 39 1 0-3.468289 1.882419-1.679919 40 1 0-2.213157 2.565124 1.693337 41 1 0-3.735247 2.299577 0.789036 42 1 0-2.824760 3.831137 0.589832 43 1 0 1.188081 3.169357-0.615217 44 1 0 0.538505 3.150853-2.265886 45 1 0 2.271045 2.922304-2.001420 46 1 0 0.378695 1.029172-3.483013 47 1 0 1.004801-0.453651-2.730982 48 1 0 2.120068 0.811580-3.275683 49 1 0 3.083280-2.185257 2.025665 50 1 0 4.767702-2.088520 1.464441 51 1 0 3.752157-3.456589 0.983723 52 1 0 5.151694-1.609153-1.021174 S-8

53 1 0 3.712449-1.401529-2.043713 54 1 0 4.119655-2.999994-1.387671 IM2 SCF Done: E(RB+HF-LYP) = -6379.97399969 A.U. 1 6 0-3.651098-1.910251 0.997565 2 6 0-4.815903-2.189483 0.274008 3 6 0-5.257913-1.324185-0.724118 4 6 0-4.525434-0.164258-0.999233 5 6 0-3.366248 0.137137-0.287891 6 6 0-2.932966-0.746767 0.707779 7 8 0-1.764107-0.391577 1.371425 8 6 0-1.479238-1.059547 2.598907 9 1 0-3.321146-2.601557 1.764763 10 1 0-5.373401-3.094753 0.500085 11 1 0-6.163480-1.547622-1.281141 12 1 0-4.863445 0.522305-1.771125 13 1 0-0.643144-0.526027 3.050704 14 1 0-1.193671-2.105059 2.429352 15 1 0-2.346249-1.021309 3.268360 16 6 0-0.929328 3.638625 0.024057 17 7 0-0.968895 2.418425-0.757244 18 6 0-0.913104 2.725821-2.173106 19 1 0-1.022616 3.418035 1.096088 20 1 0-1.769781 4.311259-0.240035 21 1 0-0.005594 4.243594-0.106786 22 1 0-0.992332 1.809087-2.772954 23 1 0 0.011569 3.251947-2.498497 24 1 0-1.752275 3.384392-2.475297 25 1 0-2.787604 1.044070-0.480768 26 7 0 2.085384 0.733504 1.254669 27 7 0 0.988438-1.126851-1.121191 28 48 0 0.176369 0.722533-0.050643 29 6 0 2.065662 0.135706 2.581173 30 6 0 2.648544 2.075728 1.346796 31 6 0 0.870901-1.083644-2.573990 32 6 0 0.448707-2.392126-0.634595 33 3 0 2.617619-0.574456-0.140564 34 6 0 5.529035-0.817156 0.308088 35 6 0 4.696537-2.233779-1.419686 36 8 0 4.391685-1.257182-0.428053 37 1 0 1.692269-0.897757 2.538452 38 1 0 1.435774 0.683436 3.312560 39 1 0 3.077214 0.093911 3.036016 40 1 0 2.075333 2.751252 2.010669 41 1 0 2.682333 2.550280 0.357318 42 1 0 3.684968 2.066625 1.743832 43 1 0 1.272236-0.140150-2.966956 44 1 0-0.170825-1.172924-2.937333 45 1 0 1.432564-1.907644-3.061147 46 1 0-0.623808-2.539261-0.864560 47 1 0 0.557654-2.464859 0.457668 48 1 0 0.977874-3.263832-1.071085 S-9

49 1 0 6.268619-0.356436-0.360608 50 1 0 5.995350-1.658042 0.839013 51 1 0 5.173888-0.077925 1.028195 52 1 0 5.123845-3.133923-0.957512 53 1 0 5.407633-1.831176-2.153594 54 1 0 3.757650-2.484563-1.916283 IM3 SCF Done: E(RB+HF-LYP) = -6285.32164470 A.U. 1 6 0-4.338521 0.773328-0.758988 2 6 0-5.461889-0.031332-0.535805 3 6 0-5.322929-1.358764-0.137303 4 6 0-4.040321-1.890476 0.036954 5 6 0-2.911480-1.105961-0.181118 6 6 0-3.063821 0.229866-0.576207 7 8 0-1.893539 0.939882-0.758813 8 6 0-1.985643 2.282104-1.236983 9 1 0-4.471668 1.802199-1.072065 10 1 0-6.451321 0.394484-0.679819 11 1 0-6.200574-1.975656 0.031791 12 1 0-3.915759-2.926998 0.338598 13 1 0-0.958847 2.637050-1.309914 14 1 0-2.548112 2.912018-0.536994 15 1 0-2.464897 2.311713-2.222302 16 6 0 0.420678-1.844965-1.719900 17 7 0 0.691362-1.502648-0.325610 18 6 0 0.658149-2.723503 0.466454 19 7 0 1.514938 1.577134-0.428533 20 48 0 2.683582-0.382805-0.144553 21 6 0 1.666272 2.043031-1.801616 22 6 0 1.973981 2.628175 0.469525 23 3 0-0.030651 0.354415 0.102082 24 6 0-1.038734-0.348064 2.930515 25 6 0-1.067432 1.953564 2.397428 26 8 0-0.564520 0.668680 2.053795 27 6 0 4.784264-0.932867 0.276574 28 1 0 0.445715-0.946345-2.351875 29 1 0-0.580102-2.302591-1.854073 30 1 0 1.142930-2.569172-2.147827 31 1 0 0.922832-2.518011 1.512692 32 1 0 1.359082-3.502791 0.107010 33 1 0-0.344434-3.201949 0.469792 34 1 0 1.315152 1.282911-2.513278 35 1 0 2.710619 2.295286-2.076651 36 1 0 1.082695 2.966762-2.003225 37 1 0 3.024197 2.936669 0.295097 38 1 0 1.902574 2.302234 1.515701 39 1 0 1.371099 3.556912 0.372687 40 1 0-2.134455-0.417584 2.894452 41 1 0-0.722329-0.143248 3.962942 42 1 0-0.604234-1.289799 2.595338 43 1 0-0.773461 2.223547 3.421450 44 1 0-2.163911 1.978939 2.321394 S-10

45 1 0-0.630233 2.667985 1.698534 46 1 0 5.472795-0.146347-0.050129 47 1 0 5.055307-1.862217-0.236031 48 1 0 4.931720-1.086472 1.351741 49 1 0-1.907462-1.502870-0.060781 IM4 SCF Done: E(RB+HF-LYP) = -6285.31902170 A.U. 1 6 0-3.481193 1.796837 0.264353 2 6 0-4.652717 1.033646 0.206664 3 6 0-4.659216-0.227078-0.385573 4 6 0-3.474414-0.729877-0.932388 5 6 0-2.301434 0.018437-0.884775 6 6 0-2.301112 1.283045-0.282375 7 8 0-1.093392 1.952636-0.270355 8 6 0-1.086795 3.283476 0.247969 9 1 0-3.504618 2.772115 0.735357 10 1 0-5.565060 1.439088 0.635866 11 1 0-5.573164-0.812076-0.423308 12 1 0-3.459697-1.709140-1.402497 13 1 0-0.064553 3.637663 0.125304 14 1 0-1.357119 3.293981 1.310516 15 1 0-1.777000 3.922631-0.315008 16 6 0 0.999595-0.617380-2.801228 17 7 0 1.461607-0.464587-1.429853 18 6 0 2.911505-0.636226-1.426682 19 7 0 0.833107-0.147299 1.666476 20 48 0 0.576732-1.871871 0.170451 21 6 0 2.055764-0.294548 2.445952 22 6 0-0.282826 0.004216 2.591616 23 6 0-0.195782-3.945627 0.196428 24 3 0 0.919130 0.925365-0.048571 25 6 0 2.851631 3.057962 0.942814 26 6 0 2.607269 2.963878-1.419295 27 8 0 2.076514 2.584547-0.152890 28 1 0-0.087723-0.490486-2.873949 29 1 0 1.242201-1.603991-3.244774 30 1 0 1.453188 0.136124-3.478647 31 1 0 3.320096-0.513982-0.414052 32 1 0 3.422431 0.106791-2.073824 33 1 0 3.245434-1.627324-1.796523 34 1 0 2.931209-0.399499 1.790403 35 1 0 2.049834-1.170659 3.125994 36 1 0 2.244612 0.583877 3.098742 37 1 0-0.393319-0.845481 3.294937 38 1 0-1.230693 0.100209 2.048847 39 1 0-0.174837 0.908102 3.227473 40 1 0-1.129450-4.003080 0.766639 41 1 0 0.527457-4.620327 0.668677 42 1 0-0.387745-4.312416-0.817670 43 1 0 2.879179 4.156943 0.954081 44 1 0 3.879583 2.674626 0.888115 45 1 0 2.376490 2.688794 1.852833 S-11

46 1 0 3.639356 2.607573-1.531462 47 1 0 2.586511 4.056715-1.535879 48 1 0 1.980940 2.494336-2.179285 49 1 0-1.383706-0.356201-1.324118 IM5 SCF Done: E(RB+HF-LYP) = -6285.29474746 A.U. 1 6 0 3.242850-2.449368-0.417646 2 6 0 4.468157-2.565278 0.248909 3 6 0 5.043381-1.463474 0.877362 4 6 0 4.383967-0.229671 0.835237 5 6 0 3.165974-0.090103 0.175148 6 6 0 2.598453-1.209421-0.446688 7 8 0 1.380844-0.998675-1.075692 8 6 0 0.882314-2.031972-1.917640 9 1 0 2.811079-3.321179-0.895917 10 1 0 4.967663-3.530491 0.270790 11 1 0 5.995014-1.561175 1.392310 12 1 0 4.825043 0.639391 1.316636 13 1 0-0.007764-1.624912-2.397825 14 1 0 0.609287-2.924955-1.340164 15 1 0 1.621940-2.305774-2.679741 16 6 0 1.301849 3.417748-1.189282 17 7 0 1.043652 2.515494-0.085985 18 6 0 1.090549 3.230641 1.172709 19 7 0-1.428102-0.208930 1.412572 20 48 0-0.391094 0.928048-0.343935 21 6 0-1.741798 0.643691 2.551599 22 6 0-0.703885-1.386178 1.875532 23 3 0-2.667461-0.411989-0.050190 24 6 0-5.395908-1.210713-1.059161 25 6 0-4.943580-1.590961 1.251778 26 8 0-4.437482-1.141184-0.006336 27 1 0 1.315559 2.874408-2.143863 28 1 0 2.289638 3.910890-1.086191 29 1 0 0.563022 4.242473-1.292460 30 1 0 0.940395 2.544488 2.016448 31 1 0 0.335250 4.040996 1.270827 32 1 0 2.074380 3.719938 1.323773 33 1 0-2.278291 1.546272 2.225877 34 1 0-0.846940 0.982795 3.107814 35 1 0-2.385858 0.132687 3.297354 36 1 0 0.244503-1.146020 2.393019 37 1 0-0.448199-2.040744 1.030436 38 1 0-1.297363-1.991946 2.591148 39 1 0-6.266735-0.582350-0.830173 40 1 0-5.726205-2.246619-1.211918 41 1 0-4.906849-0.844183-1.963504 42 1 0-5.247703-2.643887 1.187959 43 1 0-5.802899-0.980903 1.559584 44 1 0-4.133877-1.481114 1.975075 45 1 0 2.642136 0.867481 0.120187 46 6 0-1.955977 0.349894-1.986927 S-12

47 1 0-2.234024-0.704565-2.170959 48 1 0-1.457857 0.671391-2.908532 49 1 0-2.893296 0.931186-1.954015 IM6 SCF Done: E(RB+HF-LYP) = -6190.64264378 A.U. 1 6 0-4.299489 0.467774-0.904706 2 6 0-5.373606-0.276265-0.403470 3 6 0-5.156688-1.387216 0.408503 4 6 0-3.845588-1.761092 0.721579 5 6 0-2.763157-1.035226 0.230893 6 6 0-2.995744 0.081832-0.581954 7 8 0-1.867174 0.758610-1.020210 8 6 0-2.054848 1.844350-1.932987 9 3 0-0.004478 0.482370-0.111342 10 48 0 2.691762-0.153724-0.429398 11 6 0 4.682502-0.924292 0.167377 12 6 0 1.589013 1.465414-1.633258 13 6 0 0.558887-2.389266-0.585602 14 7 0 0.734241-1.264261 0.323655 15 6 0 0.837447-1.763729 1.685059 16 1 0-4.493938 1.328311-1.533721 17 1 0-6.386274 0.025215-0.657352 18 1 0-5.996857-1.958838 0.791562 19 1 0-3.659674-2.629238 1.347840 20 1 0-1.736091-1.316191 0.452796 21 1 0-1.056183 2.189927-2.198133 22 1 0-2.617410 2.658980-1.462480 23 1 0-2.578588 1.503219-2.832707 24 1 0 4.837985-1.936640-0.224532 25 1 0 4.771084-0.979435 1.259117 26 1 0 5.496472-0.292206-0.204669 27 1 0 2.369793 2.030281-2.155657 28 1 0 0.988688 2.227443-1.110161 29 1 0 0.957211 1.022484-2.418719 30 1 0 0.502325-2.039967-1.627622 31 1 0-0.373479-2.959883-0.391916 32 1 0 1.379716-3.133100-0.532327 33 1 0 0.988351-0.933847 2.390565 34 1 0 1.676227-2.472216 1.834456 35 1 0-0.075898-2.304614 2.014284 36 6 0 1.051274 2.488252 1.911003 37 8 0-0.106372 1.826731 1.406420 38 6 0-1.129311 1.704301 2.391575 39 1 0 1.773581 2.539688 1.094888 40 1 0 1.483770 1.930196 2.752683 41 1 0 0.798633 3.504327 2.243652 42 1 0-1.968382 1.183501 1.928054 43 1 0-1.455280 2.696772 2.731759 44 1 0-0.772386 1.125560 3.254108 S-13

IM7 SCF Done: E(RB+HF-LYP) = -6190.64142374 A.U. 1 6 0-2.405874 0.754427 0.018421 2 6 0-3.526876 0.783349 0.852372 3 6 0-4.569462-0.122526 0.628495 4 6 0-4.502429-1.048451-0.409834 5 6 0-3.375181-1.066575-1.236942 6 6 0-2.329508-0.170055-1.030897 7 8 0-1.325135 1.611053 0.160767 8 6 0-1.413623 2.625059 1.168564 9 1 0-3.601675 1.488500 1.671302 10 1 0-5.437214-0.096607 1.282000 11 1 0-5.315388-1.749202-0.574236 12 1 0-3.305852-1.781913-2.051646 13 1 0-0.501936 3.213723 1.071687 14 1 0-1.461457 2.179634 2.167704 15 1 0-2.289439 3.260718 0.996732 16 3 0 0.700952 1.068357-0.071613 17 48 0 1.208445-1.635001-0.332454 18 6 0 1.201750-3.812597 0.084623 19 6 0 0.435123-0.336940 2.530597 20 7 0 1.306703-0.038213 1.405603 21 6 0 2.683040 0.005990 1.873125 22 6 0 1.272605-0.115036-2.073276 23 6 0 1.080173 3.567856-1.692915 24 8 0 1.424758 2.894710-0.484502 25 6 0 2.744280 3.203423-0.038257 26 1 0 0.500672-4.342789-0.570520 27 1 0 0.915737-4.017400 1.122405 28 1 0 2.196358-4.245450-0.078727 29 1 0-0.612191-0.398144 2.204020 30 1 0 0.486140 0.436085 3.326855 31 1 0 0.672896-1.298474 3.028352 32 1 0 3.374065 0.184675 1.034808 33 1 0 3.014887-0.929629 2.368403 34 1 0 2.859785 0.813223 2.616605 35 1 0 0.531942 0.691451-2.205352 36 1 0 2.265705 0.355685-2.137679 37 1 0 1.169010-0.732109-2.974429 38 1 0 0.048150 3.299171-1.926236 39 1 0 1.735258 3.254329-2.515899 40 1 0 1.154839 4.655734-1.559984 41 1 0 2.907269 2.644373 0.883590 42 1 0 2.839418 4.280263 0.156711 43 1 0 3.489377 2.905022-0.788086 44 1 0-1.452590-0.182060-1.669538 TS1 Imaginary frequencies: -1240.8783 SCF Done: E(RB+HF-LYP) = -6379.94047721 A.U. S-14

1 7 0 3.075118-0.441473-1.195748 2 3 0-1.119118 1.079126 0.091807 3 6 0 0.937850-2.738047 1.669864 4 7 0 0.592790-1.321856 1.800144 5 6 0 0.532223-0.927871 3.205674 6 48 0 1.668676 0.060356 0.347376 7 6 0-2.652130-1.654522-1.727884 8 6 0-3.784671-2.256108-1.166750 9 6 0-3.944699-2.300267 0.219775 10 6 0-2.959987-1.744388 1.047463 11 6 0-1.800145-1.133728 0.540558 12 6 0-1.697021-1.120323-0.858265 13 8 0-0.551186-0.444644-1.319518 14 6 0-0.152896-0.591606-2.688038 15 6 0-2.727650 3.561795 0.008933 16 8 0-2.754357 2.145464-0.139567 17 6 0-4.080627 1.635463-0.276375 18 7 0 0.583745 2.048677 0.449739 19 6 0 0.736802 2.782948 1.702279 20 6 0 1.002810 2.908122-0.656863 21 6 0 3.665741-1.763344-1.257843 22 6 0 4.003385 0.546394-1.708498 23 1 0 0.861466-3.044134 0.620001 24 1 0 0.251341-3.374755 2.254549 25 1 0 1.960692-2.956734 2.012870 26 1 0 0.123720 0.086039 3.291461 27 1 0 1.519112-0.936023 3.695497 28 1 0-0.121398-1.602970 3.785449 29 1 0-2.540321-1.609734-2.806853 30 1 0-4.538437-2.687112-1.821044 31 1 0-4.825994-2.771527 0.649163 32 1 0-3.097226-1.806138 2.127529 33 1 0-0.595407-1.135212 1.269716 34 1 0 0.888228-0.263849-2.726939 35 1 0-0.787889 0.010879-3.349049 36 1 0-0.208306-1.644396-2.984514 37 1 0-1.684018 3.854709 0.123337 38 1 0-3.296071 3.868117 0.897912 39 1 0-3.154736 4.051161-0.877208 40 1 0-4.007191 0.552631-0.366957 41 1 0-4.558869 2.055487-1.171781 42 1 0-4.681092 1.892347 0.606833 43 1 0 0.418827 2.169332 2.553816 44 1 0 0.124048 3.706576 1.719433 45 1 0 1.775848 3.110446 1.900213 46 1 0 0.391402 3.830690-0.723942 47 1 0 0.903200 2.380386-1.614036 48 1 0 2.052210 3.249873-0.578430 49 1 0 2.959750-2.526378-0.905421 50 1 0 4.595169-1.875170-0.660424 51 1 0 3.941157-2.033045-2.297518 52 1 0 4.957529 0.611378-1.143921 53 1 0 3.553631 1.547213-1.702997 54 1 0 4.289388 0.324357-2.756673 S-15

TS2 Imaginary frequencies: -1090.0497 SCF Done: E(RB+HF-LYP) = -6379.94296237 A.U. 1 6 0-3.722985-1.767805 1.045496 2 6 0-4.872013-1.903553 0.256464 3 6 0-5.061073-1.074212-0.846429 4 6 0-4.094631-0.105614-1.153842 5 6 0-2.927585 0.077722-0.396997 6 6 0-2.794052-0.787205 0.691141 7 8 0-1.596449-0.607462 1.441803 8 6 0-1.430267-1.349582 2.643700 9 1 0-3.580938-2.426325 1.896843 10 1 0-5.609003-2.660690 0.513580 11 1 0-5.953663-1.179442-1.460116 12 1 0-4.271114 0.537034-2.018385 13 1 0-0.503724-0.998848 3.100483 14 1 0-1.355140-2.426164 2.443205 15 1 0-2.266091-1.168008 3.329810 16 6 0-1.502913 3.314350 0.117200 17 7 0-1.242944 2.189102-0.776197 18 6 0-1.050577 2.606768-2.161896 19 1 0-1.822201 2.934522 1.095862 20 1 0-2.307201 3.961252-0.271615 21 1 0-0.614746 3.945479 0.268732 22 1 0-1.025805 1.721599-2.809186 23 1 0-0.111172 3.162385-2.307768 24 1 0-1.871863 3.257518-2.506367 25 1 0-2.095740 1.316257-0.663932 26 7 0 1.966246 0.885418 1.208220 27 7 0 1.154781-1.110667-1.199826 28 48 0 0.043971 0.472708 0.011015 29 6 0 2.027157 0.394023 2.578132 30 6 0 2.351424 2.291745 1.190182 31 6 0 1.080845-0.932596-2.645735 32 6 0 0.731240-2.467454-0.862786 33 3 0 2.671848-0.392447-0.148036 34 6 0 5.574030-0.365346 0.437599 35 6 0 4.942876-1.880874-1.291895 36 8 0 4.514222-0.904353-0.346758 37 1 0 1.794236-0.679972 2.617966 38 1 0 1.330245 0.907418 3.270792 39 1 0 3.036420 0.519617 3.021667 40 1 0 1.698096 2.939927 1.806396 41 1 0 2.327349 2.688770 0.166081 42 1 0 3.380339 2.447077 1.575401 43 1 0 1.400865 0.079917-2.928379 44 1 0 0.065675-1.084315-3.058888 45 1 0 1.738527-1.645031-3.184658 46 1 0-0.309108-2.693576-1.161202 47 1 0 0.800103-2.636096 0.221741 48 1 0 1.367607-3.232414-1.352016 49 1 0 6.314946 0.132506-0.202420 50 1 0 6.069295-1.156859 1.016097 51 1 0 5.127010 0.362056 1.117428 S-16

52 1 0 5.407965-2.734936-0.781405 53 1 0 5.662164-1.445620-1.998608 54 1 0 4.052911-2.212313-1.829475 TS3 Imaginary frequencies: -1229.7246 SCF Done: E(RB+HF-LYP) = -6285.28362423 A.U. 1 6 0 2.916104-1.246458 1.548382 2 6 0 3.960312-1.834767 0.824475 3 6 0 3.834967-2.040767-0.550199 4 6 0 2.651015-1.666077-1.199474 5 6 0 1.571084-1.075315-0.523522 6 6 0 1.758664-0.887353 0.852951 7 8 0 0.676838-0.227086 1.471849 8 6 0 0.688201-0.073447 2.889138 9 1 0 3.027083-1.081909 2.615525 10 1 0 4.868592-2.129025 1.344419 11 1 0 4.649467-2.498847-1.106777 12 1 0 2.564237-1.855359-2.269771 13 1 0-0.266173 0.384025 3.153543 14 1 0 1.511084 0.575023 3.214701 15 1 0 0.773873-1.048178 3.382722 16 6 0-1.141032-2.980121-1.136438 17 7 0-0.958437-1.550002-1.380257 18 6 0-1.120120-1.241496-2.796727 19 7 0-1.181192 1.823753-0.245322 20 48 0-2.053533-0.256023 0.169387 21 6 0-1.508712 2.708282 0.870878 22 6 0-1.693321 2.420667-1.474644 23 3 0 0.650577 1.082710-0.177959 24 6 0 3.537083 2.000181-0.567332 25 6 0 1.890165 3.704877-0.669604 26 8 0 2.157958 2.329963-0.409531 27 6 0-3.507429-0.909404 1.716340 28 1 0-0.906135-3.212715-0.090771 29 1 0-0.474234-3.590178-1.771841 30 1 0-2.172485-3.316228-1.330044 31 1 0-0.814509-0.206101-2.991597 32 1 0-2.159567-1.354997-3.147568 33 1 0-0.496296-1.897197-3.430957 34 1 0-1.128013 2.298615 1.815944 35 1 0-2.595763 2.871910 1.002512 36 1 0-1.064698 3.718225 0.752334 37 1 0-2.789732 2.581914-1.466073 38 1 0-1.462735 1.788039-2.340022 39 1 0-1.248914 3.417393-1.672812 40 1 0 4.149980 2.578677 0.137504 41 1 0 3.866923 2.216745-1.592608 42 1 0 3.643027 0.935069-0.365299 43 1 0 2.176127 3.967240-1.697575 44 1 0 2.442714 4.345334 0.031715 45 1 0 0.818146 3.852949-0.538991 46 1 0-3.709943-0.115207 2.443586 S-17

47 1 0-3.131366-1.782919 2.261785 48 1 0-4.462499-1.193089 1.259051 49 1 0 0.286826-1.220327-1.024171 TS4 Imaginary frequencies: -978.2899 SCF Done: E(RB+HF-LYP) = -6285.27828460 A.U. 1 6 0 1.504083 2.945425-1.073973 2 6 0 2.853556 3.085560-0.726680 3 6 0 3.434459 2.240905 0.217351 4 6 0 2.658170 1.236635 0.806796 5 6 0 1.306069 1.037698 0.474331 6 6 0 0.755087 1.938006-0.461838 7 8 0-0.600072 1.755632-0.714573 8 6 0-1.273440 2.695972-1.542048 9 1 0 1.068466 3.619776-1.803388 10 1 0 3.442614 3.867955-1.198491 11 1 0 4.479291 2.362567 0.490903 12 1 0 3.118792 0.584522 1.546977 13 1 0-2.325298 2.408359-1.521325 14 1 0-0.899834 2.660398-2.573156 15 1 0-1.163059 3.714792-1.151114 16 6 0-1.043639 1.297925 2.901333 17 7 0-0.797121 0.172880 2.021651 18 6 0-0.514079-1.013069 2.803755 19 7 0-0.837040-1.440225-1.026552 20 48 0 1.218082-1.443059-0.180893 21 6 0-1.494013-2.727952-0.804138 22 6 0-0.802568-1.161725-2.460103 23 6 0 3.070854-2.537793 0.290059 24 3 0-1.538746 0.071251 0.171178 25 6 0-4.331054-0.153536-1.030463 26 6 0-4.250032 0.829705 1.120806 27 8 0-3.521003 0.493629-0.057351 28 1 0-1.184632 2.215071 2.310841 29 1 0-0.210786 1.493853 3.608466 30 1 0-1.947247 1.170767 3.532144 31 1 0-0.252639-1.858583 2.144834 32 1 0-1.376307-1.356616 3.408958 33 1 0 0.327569-0.885143 3.517251 34 1 0-1.534166-2.959155 0.267850 35 1 0-0.997679-3.578544-1.311029 36 1 0-2.536961-2.719879-1.175331 37 1 0-0.269975-1.930432-3.054118 38 1 0-0.317552-0.196718-2.651982 39 1 0-1.821812-1.107411-2.892439 40 1 0 3.914536-2.099124-0.253166 41 1 0 2.994652-3.595350 0.018536 42 1 0 3.281802-2.470688 1.362796 43 1 0-5.158045 0.499564-1.344213 44 1 0-4.746501-1.091298-0.635818 45 1 0-3.693142-0.374604-1.887225 46 1 0-4.677060-0.070611 1.583851 S-18

47 1 0-5.061718 1.531620 0.882589 48 1 0-3.546647 1.291596 1.812506 49 1 0 0.408667 0.521172 1.252205 TS5 Imaginary frequencies: -846.5749 SCF Done: E(RB+HF-LYP) = -6285.26260693 A.U. 1 6 0 3.311752-2.259254-0.381487 2 6 0 4.470093-2.229419 0.405525 3 6 0 4.779477-1.089378 1.143424 4 6 0 3.924843 0.021793 1.087162 5 6 0 2.753257 0.050832 0.315319 6 6 0 2.499024-1.123843-0.395579 7 8 0 1.300152-1.092975-1.164772 8 6 0 1.010078-2.181376-2.029502 9 1 0 3.075169-3.156233-0.946375 10 1 0 5.119230-3.101572 0.433626 11 1 0 5.679394-1.064896 1.755396 12 1 0 4.197855 0.903928 1.670054 13 1 0 0.099666-1.914270-2.570777 14 1 0 0.840992-3.109088-1.466898 15 1 0 1.826319-2.339905-2.744871 16 6 0 1.671080 3.011061-1.360400 17 7 0 1.267980 2.307288-0.145406 18 6 0 1.120055 3.202433 0.999271 19 7 0-1.448135-0.225324 1.413867 20 48 0-0.238710 0.605302-0.377501 21 6 0-1.581338 0.706637 2.526597 22 6 0-0.935931-1.499247 1.910441 23 3 0-2.733120-0.227915-0.033367 24 6 0-5.535188-0.707182-1.034875 25 6 0-5.125113-1.139511 1.275211 26 8 0-4.578718-0.723613 0.022194 27 1 0 1.948349 2.278210-2.128062 28 1 0 2.545374 3.658746-1.181202 29 1 0 0.867049 3.643825-1.764656 30 1 0 0.993766 2.606949 1.911045 31 1 0 0.248988 3.868074 0.902140 32 1 0 2.009252 3.841586 1.129489 33 1 0-1.955034 1.679853 2.176780 34 1 0-0.629360 0.894162 3.059133 35 1 0-2.292250 0.342810 3.296494 36 1 0 0.052945-1.413450 2.396082 37 1 0-0.826932-2.219779 1.087544 38 1 0-1.613365-1.957505 2.659366 39 1 0-6.349410-0.006559-0.807520 40 1 0-5.952823-1.710355-1.191702 41 1 0-5.012430-0.382006-1.936196 42 1 0-5.524946-2.159001 1.199037 43 1 0-5.924494-0.456296 1.590584 44 1 0-4.308952-1.114530 1.999205 45 1 0 2.015350 1.397466 0.097162 46 6 0-1.932958 0.443594-1.984603 S-19

47 1 0-2.338044-0.557550-2.218170 48 1 0-1.428134 0.762859-2.903197 49 1 0-2.791256 1.129907-1.880972 TS6 Imaginary frequencies: -1077.3953 SCF Done: E(RB+HF-LYP) = -6190.60342127 A.U. 1 6 0-4.133796 0.309183-0.829680 2 6 0-4.984899-0.616517-0.211919 3 6 0-4.455577-1.627323 0.587081 4 6 0-3.066123-1.713104 0.764797 5 6 0-2.165510-0.817360 0.168680 6 6 0-2.761040 0.175249-0.620042 7 8 0-1.823737 1.071616-1.181207 8 6 0-2.279094 2.101947-2.045983 9 3 0-0.258808 0.638158-0.049602 10 48 0 2.478830-0.008673-0.435711 11 6 0 4.277970-1.070244 0.270684 12 6 0 1.422709 1.695621-1.472363 13 6 0 0.567174-2.396158-1.079847 14 7 0 0.512702-1.468897 0.057911 15 6 0 0.804765-2.172481 1.312343 16 1 0-4.553770 1.096804-1.447983 17 1 0-6.058646-0.537099-0.363259 18 1 0-5.117951-2.345967 1.065051 19 1 0-2.680120-2.519607 1.390379 20 1 0-0.695308-1.172721 0.140997 21 1 0-1.388313 2.637378-2.379047 22 1 0-2.951218 2.793984-1.522655 23 1 0-2.800149 1.680787-2.914204 24 1 0 4.262188-2.120138-0.044260 25 1 0 4.337605-1.053510 1.365527 26 1 0 5.194608-0.615418-0.119999 27 1 0 2.225642 2.315804-1.887696 28 1 0 0.791033 2.389177-0.898093 29 1 0 0.829191 1.334294-2.322362 30 1 0 0.293614-1.867573-2.001354 31 1 0-0.135670-3.237426-0.958866 32 1 0 1.571388-2.825821-1.216060 33 1 0 0.667428-1.487332 2.157547 34 1 0 1.838561-2.543031 1.344528 35 1 0 0.135560-3.036356 1.465606 36 6 0 0.866439 2.561175 2.093248 37 8 0-0.074093 1.559306 1.718504 38 6 0-1.058432 1.333790 2.732049 39 1 0 1.580814 2.660581 1.274666 40 1 0 1.396236 2.269580 3.010320 41 1 0 0.363017 3.523322 2.260804 42 1 0-1.721927 0.551808 2.360517 43 1 0-1.628882 2.253203 2.920800 44 1 0-0.576147 1.009335 3.663983 S-20

TS7 Imaginary frequencies: -1251.0401 SCF Done: E(RB+HF-LYP) = -6190.60043753 A.U. 1 6 0-3.745187-0.853134 1.433265 2 3 0 0.498783 1.121595-0.122121 3 6 0-1.426122-2.423986-1.534559 4 7 0-1.083008-1.005612-1.480563 5 6 0-1.131822-0.410074-2.809773 6 48 0-2.216556 0.166571 0.183437 7 6 0 2.770379-1.352983 1.593050 8 6 0 3.704029-2.109030 0.874003 9 6 0 3.534527-2.319979-0.494484 10 6 0 2.418134-1.777058-1.144881 11 6 0 1.451825-1.012248-0.472601 12 6 0 1.676514-0.833797 0.899042 13 8 0 0.708164-0.012556 1.510415 14 6 0 0.752071 0.188462 2.919523 15 6 0 1.872642 3.818002-0.418221 16 8 0 1.953572 2.400788-0.561366 17 6 0 3.235936 1.983915-1.038753 18 6 0-1.360712 2.309885-0.023780 19 1 0-4.731802-0.390574 1.308044 20 1 0-3.493665-0.797355 2.499440 21 1 0-3.836630-1.911872 1.165883 22 1 0-1.294377-2.875721-0.544188 23 1 0-0.783982-2.979417-2.243096 24 1 0-2.470826-2.596024-1.842297 25 1 0-0.813257 0.640745-2.765854 26 1 0-2.144390-0.423467-3.249303 27 1 0-0.469967-0.931118-3.527075 28 1 0 2.913026-1.188055 2.656469 29 1 0 4.560709-2.530595 1.393656 30 1 0 4.261302-2.911109-1.046789 31 1 0 2.292039-1.969392-2.210543 32 1 0-0.113881 0.805571 3.164759 33 1 0 1.672203 0.704629 3.220717 34 1 0 0.681137-0.769121 3.447333 35 1 0 0.862795 4.054772-0.081990 36 1 0 2.062594 4.311843-1.380595 37 1 0 2.605701 4.172523 0.319069 38 1 0 3.209462 0.898519-1.130722 39 1 0 4.020966 2.280628-0.330626 40 1 0 3.440672 2.439027-2.017096 41 1 0-0.859952 2.623492-0.954389 42 1 0-0.792285 2.717568 0.828816 43 1 0-2.304018 2.869960-0.017778 44 1 0 0.198662-0.920095-1.019906 TS8 Imaginary frequencies: -1432.8142 SCF Done: E(RB+HF-LYP) = -6190.58937672 A.U. S-21

1 6 0-0.664984 2.028488 0.251652 2 6 0-1.366811 3.154430 0.683602 3 6 0-2.714127 3.278346 0.320423 4 6 0-3.326828 2.302534-0.462986 5 6 0-2.586863 1.186156-0.873352 6 6 0-1.242964 1.002638-0.512406 7 8 0 0.694898 1.840487 0.528084 8 6 0 1.360845 2.773902 1.368833 9 1 0-0.901067 3.930910 1.281818 10 1 0-3.273940 4.149810 0.650491 11 1 0-4.370141 2.408705-0.749957 12 1 0-3.074979 0.432695-1.490914 13 1 0 2.385933 2.413335 1.467976 14 1 0 0.888362 2.820337 2.357287 15 1 0 1.365685 3.776264 0.922853 16 3 0 1.426441 0.095684-0.188931 17 48 0-0.985416-1.575133 0.004327 18 6 0-2.737800-2.683280-0.723310 19 6 0 0.789889-0.967314 2.485088 20 7 0 0.940420-1.369885 1.088915 21 6 0 1.704271-2.613408 1.026218 22 6 0 0.588243-0.458526-2.222149 23 6 0 3.500066 1.654780-1.576430 24 8 0 3.310107 0.672834-0.560252 25 6 0 4.366927-0.281720-0.517997 26 1 0-2.888500-2.469135-1.786727 27 1 0-3.636789-2.376576-0.178455 28 1 0-2.612131-3.763864-0.603127 29 1 0 0.218234-0.034110 2.554255 30 1 0 1.772954-0.789828 2.963234 31 1 0 0.277310-1.722051 3.112473 32 1 0 1.842781-2.929650-0.016132 33 1 0 1.233164-3.455862 1.568525 34 1 0 2.711712-2.494663 1.472433 35 1 0 0.992509 0.395920-2.788945 36 1 0 1.416830-1.179967-2.094450 37 1 0-0.130752-0.947218-2.894965 38 1 0 2.641893 2.327457-1.533961 39 1 0 3.547268 1.186219-2.568054 40 1 0 4.424105 2.220524-1.394722 41 1 0 4.130326-0.988000 0.279114 42 1 0 5.323548 0.212504-0.299931 43 1 0 4.447308-0.818653-1.473175 44 1 0-0.353128 0.234698-1.246053 PD1 SCF Done: E(RB+HF-LYP) = -6379.95383522 A.U. 1 7 0-3.098061-0.196839-0.982969 2 3 0 1.689809-1.072653 0.128404 3 6 0-1.562708 2.296188 1.910661 4 7 0-0.954612 0.961641 2.035251 S-22

5 6 0-1.265418 0.329172 3.324689 6 48 0-1.214764-0.438726 0.059259 7 6 0 1.424724 3.088359-1.146946 8 6 0 2.476415 3.703659-0.454580 9 6 0 3.116897 3.027249 0.579287 10 6 0 2.708838 1.720963 0.900977 11 6 0 1.667427 1.037866 0.239950 12 6 0 1.049051 1.795534-0.770472 13 8 0-0.033310 1.142477-1.396120 14 6 0-0.728405 1.779787-2.467099 15 6 0 3.678661-3.263089-0.212769 16 8 0 3.457435-1.858360-0.172301 17 6 0 4.576868-1.104033-0.633109 18 7 0 0.102040-2.263441 0.172784 19 6 0-0.079127-3.065157 1.377980 20 6 0-0.107336-3.109971-1.000650 21 6 0-3.935975 0.959232-0.758473 22 6 0-3.916764-1.368216-1.217422 23 1 0-1.198939 2.772284 0.996708 24 1 0-1.314375 2.942891 2.766157 25 1 0-2.650601 2.199152 1.849362 26 1 0-0.716214-0.612039 3.415584 27 1 0-2.337118 0.109376 3.375535 28 1 0-1.005550 0.973518 4.178717 29 1 0 0.933483 3.623554-1.953764 30 1 0 2.780715 4.710422-0.731009 31 1 0 3.927881 3.504744 1.126085 32 1 0 3.246645 1.215401 1.707704 33 1 0 0.060865 1.055582 1.923785 34 1 0-1.562054 1.116055-2.703992 35 1 0-0.067960 1.910515-3.333133 36 1 0-1.119814 2.757671-2.159769 37 1 0 2.766611-3.742579 0.145629 38 1 0 4.521824-3.541142 0.434677 39 1 0 3.888691-3.595869-1.238832 40 1 0 4.304706-0.051282-0.549255 41 1 0 4.803359-1.352363-1.679371 42 1 0 5.460396-1.311466-0.013931 43 1 0 0.109759-2.462853 2.277110 44 1 0 0.622897-3.922505 1.412415 45 1 0-1.091871-3.502214 1.479153 46 1 0 0.603605-3.959535-1.028071 47 1 0 0.038979-2.533322-1.923491 48 1 0-1.118044-3.557936-1.049992 49 1 0-3.330609 1.870317-0.655352 50 1 0-4.586131 0.895522 0.143467 51 1 0-4.627327 1.131570-1.609044 52 1 0-4.584275-1.641038-0.370164 53 1 0-3.292054-2.245337-1.431629 54 1 0-4.585713-1.228028-2.091154 PD2 SCF Done: E(RB+HF-LYP) = -6379.98564682 A.U. S-23

1 6 0-4.173243-1.195648 1.015001 2 6 0-4.492143-2.321420 0.246152 3 6 0-3.606648-2.778090-0.724397 4 6 0-2.392320-2.101323-0.917986 5 6 0-2.025702-0.970767-0.172875 6 6 0-2.956602-0.540985 0.791061 7 8 0-2.581944 0.588680 1.510499 8 6 0-3.380896 0.980751 2.610163 9 1 0-4.875751-0.852931 1.768152 10 1 0-5.436931-2.832648 0.416645 11 1 0-3.850639-3.653537-1.322224 12 1 0-1.707980-2.486399-1.673588 13 1 0-2.871242 1.831254 3.069020 14 1 0-3.475063 0.174061 3.350180 15 1 0-4.388292 1.292149 2.298201 16 6 0-1.610949 3.063391-0.806505 17 7 0-0.960636 2.085269-1.695141 18 6 0-0.143256 2.730833-2.731650 19 1 0-2.229536 2.531673-0.079712 20 1 0-2.231315 3.785468-1.361333 21 1 0-0.840130 3.618713-0.263648 22 1 0 0.246801 1.973892-3.416860 23 1 0 0.706237 3.232796-2.257572 24 1 0-0.706029 3.481734-3.309679 25 1 0-1.693546 1.540946-2.149160 26 7 0 1.356294 0.954521 1.255396 27 7 0 1.794555-0.779219-1.415642 28 48 0-0.074777 0.133058-0.361435 29 6 0 0.909589 0.689331 2.615277 30 6 0 1.688013 2.365175 1.129618 31 6 0 2.347893-0.056934-2.549487 32 6 0 1.599760-2.172727-1.787920 33 3 0 2.586315-0.266720 0.314963 34 6 0 4.775770-0.526984 2.288156 35 6 0 5.093343-1.835512 0.321826 36 8 0 4.279518-0.885731 1.002684 37 1 0 0.660706-0.372851 2.740316 38 1 0 0.008964 1.264831 2.904155 39 1 0 1.687359 0.938388 3.368644 40 1 0 0.837792 3.045157 1.345199 41 1 0 2.036908 2.595298 0.111853 42 1 0 2.496740 2.673790 1.825257 43 1 0 2.522463 0.998027-2.292867 44 1 0 1.698731-0.070079-3.450789 45 1 0 3.321830-0.473554-2.883923 46 1 0 0.915332-2.309832-2.649724 47 1 0 1.179029-2.743759-0.949828 48 1 0 2.549315-2.669820-2.081639 49 1 0 5.765728-0.058116 2.204399 50 1 0 4.848488-1.411241 2.936033 51 1 0 4.065416 0.183369 2.714376 52 1 0 5.175694-2.763297 0.904402 53 1 0 6.098685-1.429018 0.145996 54 1 0 4.606846-2.043248-0.632656 S-24

PD3 SCF Done: E(RB+HF-LYP) = -6285.29836666 A.U. 1 6 0 0.900989 3.103967-1.144910 2 6 0 1.678271 3.936945-0.328881 3 6 0 2.296793 3.415024 0.803308 4 6 0 2.136851 2.052565 1.107810 5 6 0 1.376940 1.155589 0.329397 6 6 0 0.774977 1.757295-0.789445 7 8 0-0.016785 0.873531-1.566627 8 6 0-0.501927 1.324154-2.826464 9 1 0 0.420493 3.521965-2.024277 10 1 0 1.789055 4.987206-0.588300 11 1 0 2.899743 4.058000 1.442069 12 1 0 2.642387 1.679839 2.002696 13 1 0-0.997138 0.468552-3.289826 14 1 0 0.324878 1.661861-3.463246 15 1 0-1.230045 2.137690-2.716534 16 6 0-2.018682 2.059720 1.717852 17 7 0-1.350812 0.755010 1.838714 18 6 0-1.637281 0.101630 3.121073 19 7 0-0.113377-2.217488-0.028758 20 48 0-1.640949-0.572974-0.210965 21 6 0-0.039105-2.939497-1.298098 22 6 0-0.388929-3.168859 1.041692 23 3 0 1.415768-0.951132 0.199614 24 6 0 4.375686-0.837310-0.003669 25 6 0 3.572111-3.066633 0.134941 26 8 0 3.239504-1.685076 0.152342 27 6 0-3.601192-0.113902-1.150184 28 1 0-1.657149 2.566400 0.819387 29 1 0-1.822434 2.707263 2.586472 30 1 0-3.100119 1.913647 1.628047 31 1 0-1.045639-0.814060 3.208593 32 1 0-2.698364-0.167559 3.170072 33 1 0-1.410180 0.749986 3.982104 34 1 0 0.184845-2.246403-2.120018 35 1 0-0.973121-3.473930-1.561078 36 1 0 0.758380-3.709205-1.292791 37 1 0-1.342896-3.719204 0.917733 38 1 0-0.429473-2.659214 2.013369 39 1 0 0.396887-3.947350 1.119152 40 1 0 4.869305-1.029666-0.966660 41 1 0 5.095462-1.005665 0.809519 42 1 0 4.007641 0.188566 0.030815 43 1 0 4.255215-3.312816 0.960169 44 1 0 4.047428-3.342726-0.816947 45 1 0 2.641338-3.623605 0.251406 46 1 0-3.707531-0.602177-2.125588 47 1 0-3.712695 0.966394-1.302601 48 1 0-4.435330-0.448877-0.522748 49 1 0-0.338149 0.896818 1.734556 S-25

PD4 SCF Done: E(RB+HF-LYP) = -6285.31437665 A.U. 1 6 0 0.984807 3.190780-0.904494 2 6 0 2.173241 3.731435-0.402235 3 6 0 3.085218 2.910166 0.255408 4 6 0 2.805507 1.543840 0.393011 5 6 0 1.630648 0.943984-0.099286 6 6 0 0.741716 1.823304-0.737907 7 8 0-0.465703 1.253381-1.187880 8 6 0-1.166320 1.909680-2.237981 9 1 0 0.276844 3.839514-1.411426 10 1 0 2.373869 4.792410-0.529462 11 1 0 4.011383 3.324312 0.647243 12 1 0 3.545378 0.921278 0.895389 13 1 0-1.937620 1.213320-2.572091 14 1 0-0.489760 2.141613-3.068573 15 1 0-1.645175 2.837411-1.897337 16 6 0-1.367839 2.025459 2.380045 17 7 0-0.873094 0.688524 2.031670 18 6 0-1.028341-0.262426 3.139162 19 7 0-0.803521-1.889967-0.437811 20 48 0 1.442975-1.339367-0.094700 21 6 0-1.131248-3.110177 0.286164 22 6 0-0.930029-2.147570-1.868398 23 6 0 2.895683-2.998819 0.218313 24 3 0-1.384318-0.073349 0.084374 25 6 0-4.185820-0.898534-0.441325 26 6 0-4.145739 1.445015-0.108833 27 8 0-3.378367 0.258301-0.236516 28 1 0-1.133744 2.721269 1.568691 29 1 0-0.925915 2.417588 3.310645 30 1 0-2.455260 1.991279 2.514280 31 1 0-0.558528-1.213956 2.874188 32 1 0-2.094172-0.448311 3.314707 33 1 0-0.585439 0.098884 4.081682 34 1 0-1.041290-2.955623 1.370076 35 1 0-0.480942-3.968356 0.026553 36 1 0-2.170750-3.454243 0.095731 37 1 0-0.281151-2.970032-2.232988 38 1 0-0.670873-1.247307-2.442779 39 1 0-1.961777-2.437082-2.162905 40 1 0 3.696225-2.965111-0.530683 41 1 0 2.410645-3.978750 0.146328 42 1 0 3.369961-2.932764 1.205317 43 1 0-4.770711-0.803214-1.366949 44 1 0-4.873297-1.046333 0.403657 45 1 0-3.503577-1.744347-0.517412 46 1 0-4.828057 1.383337 0.751211 47 1 0-4.737496 1.629434-1.017102 48 1 0-3.448768 2.271136 0.042933 49 1 0 0.120112 0.772126 1.801824 S-26

PD5 SCF Done: E(RB+HF-LYP) = -6285.30155220 A.U. 1 6 0 4.101543-1.569511 0.292688 2 6 0 4.836512-0.638098 1.037353 3 6 0 4.239301 0.542307 1.465437 4 6 0 2.894522 0.784177 1.139519 5 6 0 2.117217-0.112621 0.393839 6 6 0 2.763979-1.294262-0.014246 7 8 0 1.974309-2.167699-0.746107 8 6 0 2.547550-3.377961-1.195860 9 1 0 4.583683-2.486626-0.030960 10 1 0 5.875933-0.849905 1.277795 11 1 0 4.805124 1.265220 2.049177 12 1 0 2.444394 1.710588 1.503049 13 1 0 1.761727-3.902436-1.744639 14 1 0 2.883966-4.007993-0.359760 15 1 0 3.399463-3.202581-1.868663 16 6 0 0.805966 2.486786-2.500759 17 7 0 0.611373 2.555065-1.047111 18 6 0-0.091976 3.772756-0.631792 19 7 0-1.710915 0.385187 1.457465 20 48 0-0.027090 0.216865-0.203770 21 6 0-2.069577 1.734358 1.858698 22 6 0-1.349338-0.387969 2.637034 23 3 0-2.608409-0.404339-0.048093 24 6 0-5.096330-1.718529-1.148772 25 6 0-5.154026-1.047683 1.139372 26 8 0-4.408827-1.079820-0.077517 27 1 0 1.411068 1.608666-2.743332 28 1 0 1.301531 3.383432-2.907834 29 1 0-0.167007 2.378303-2.990864 30 1 0-0.153564 3.807535 0.459194 31 1 0-1.112687 3.752759-1.028707 32 1 0 0.395706 4.693980-0.991924 33 1 0-2.362399 2.335172 0.985119 34 1 0-1.249173 2.281341 2.369499 35 1 0-2.924717 1.757128 2.567320 36 1 0-0.491103 0.035353 3.194569 37 1 0-1.071441-1.413813 2.357690 38 1 0-2.182169-0.461622 3.368213 39 1 0-6.031734-1.190311-1.377200 40 1 0-5.323199-2.762774-0.894958 41 1 0-4.435306-1.687188-2.016770 42 1 0-5.386673-2.067167 1.474778 43 1 0-6.088485-0.487272 1.002736 44 1 0-4.524962-0.548746 1.878355 45 1 0 1.526554 2.523423-0.598674 46 6 0-1.479901-0.542862-1.891201 47 1 0-1.811494-1.594211-1.829491 48 1 0-0.810428-0.515167-2.758282 49 1 0-2.356766 0.061471-2.191536 S-27

PD6 SCF Done: E(RB+HF-LYP) = -6190.62792657 A.U. 1 3 0-1.148707-1.046001 0.728759 2 6 0-2.393649 2.472476 0.271239 3 6 0-2.300875 3.192099-0.919556 4 6 0-1.419523 2.756895-1.913750 5 6 0-0.640004 1.613478-1.708848 6 6 0-0.672106 0.856215-0.513353 7 6 0-1.575844 1.351208 0.432752 8 8 0-1.744347 0.585266 1.631019 9 6 0-1.189047 1.172823 2.806019 10 48 0 1.197241-0.720742-0.387206 11 6 0 0.558800-2.228311 1.333501 12 6 0-2.547635-3.074613-0.856651 13 8 0-2.694173-2.079870 0.154915 14 6 0-3.987777-1.478632 0.157576 15 1 0-3.093655 2.765539 1.050794 16 1 0-2.919372 4.072884-1.073430 17 1 0-1.346086 3.307016-2.849737 18 1 0 0.024091 1.300278-2.514167 19 1 0-1.363195 0.474653 3.628541 20 1 0-1.674776 2.129348 3.030758 21 1 0-0.110658 1.339109 2.685351 22 1 0 1.566127-2.531975 1.648059 23 1 0 0.064253-3.167126 1.037850 24 1 0 0.071493-1.898534 2.271571 25 1 0-1.530244-3.461953-0.781415 26 1 0-2.703504-2.639849-1.852934 27 1 0-3.265121-3.890499-0.697389 28 1 0-3.982872-0.718585 0.939965 29 1 0-4.757300-2.232171 0.372145 30 1 0-4.198031-1.005767-0.810723 31 6 0 2.440040-1.013004-2.230265 32 1 0 3.365747-1.565722-2.021635 33 1 0 2.728664-0.056886-2.687687 34 1 0 1.898737-1.581459-2.997476 35 6 0 3.972671 0.049934 1.314613 36 7 0 2.734313 0.768527 0.991405 37 6 0 2.979497 2.018790 0.261053 38 1 0 3.734710-0.832410 1.915668 39 1 0 4.699523 0.671119 1.863595 40 1 0 4.438834-0.287999 0.384012 41 1 0 2.241928 0.981958 1.856945 42 1 0 2.027478 2.526032 0.083463 43 1 0 3.420286 1.777424-0.710845 44 1 0 3.662172 2.700206 0.795060 PD7 SCF Done: E(RB+HF-LYP) = -6190.65626542 A.U. S-28

1 6 0 1.730281-0.818458-0.847562 2 6 0 3.049035-1.282923-0.821993 3 6 0 3.414206-2.192782 0.176433 4 6 0 2.475825-2.605255 1.119867 5 6 0 1.165413-2.112891 1.051928 6 6 0 0.736158-1.203927 0.066573 7 8 0 1.302162 0.140957-1.788660 8 6 0 2.192991 0.543043-2.821882 9 1 0 3.786247-0.963443-1.551608 10 1 0 4.432480-2.572323 0.206290 11 1 0 2.756994-3.312961 1.896080 12 1 0 0.450999-2.467596 1.794120 13 1 0 1.635517 1.242557-3.447651 14 1 0 2.503331-0.318373-3.424602 15 1 0 3.082782 1.043332-2.418114 16 3 0 0.345437 1.230381-0.421586 17 48 0-1.542797-0.835397-0.214850 18 6 0-3.351249-2.115470-0.121783 19 6 0-2.047912 1.738495-1.969102 20 7 0-1.555284 1.466270-0.624333 21 6 0-2.398368 2.154497 0.341733 22 6 0-0.748635 0.117500 4.125304 23 6 0 2.694969 2.110667 1.266019 24 8 0 1.520306 2.459989 0.535909 25 6 0 1.010333 3.746381 0.882243 26 1 0-3.542815-2.448207 0.905267 27 1 0-3.224794-3.010030-0.742229 28 1 0-4.239617-1.579632-0.473229 29 1 0-1.428490 1.223802-2.717888 30 1 0-2.023993 2.820231-2.214000 31 1 0-3.094827 1.413596-2.132192 32 1 0-2.047016 1.966312 1.366654 33 1 0-3.461985 1.846601 0.300625 34 1 0-2.398053 3.254934 0.194920 35 1 0-0.087646 0.314757 4.974218 36 1 0-1.226649 1.049531 3.809417 37 1 0-1.518822-0.599175 4.423598 38 1 0 2.997692 1.115999 0.935250 39 1 0 2.487591 2.093183 2.344244 40 1 0 3.499713 2.830514 1.063988 41 1 0 0.097551 3.893103 0.303030 42 1 0 1.741302 4.528365 0.636180 43 1 0 0.775270 3.793793 1.953922 44 1 0-0.165859-0.295678 3.296915 S-29

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