Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 Entering Gaussian System, Link 0=g94 Initial command: /usr/g94/l1.exe /work/gaussian/aline/g94-14598.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 8776. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************** Gaussian 94: IBM-RS6000-G94RevB.3 30-May-1995 10-Apr-1900 ********************************************** %chk=salv ------ #n AM1 ------ 1/30=1,38=1/1; 2/12=2,17=6,18=5/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=3,11=1,20=5,24=1,35=1/1,2; 6/7=2,8=2,9=2,10=2,19=1/1; 99/5=1,9=1/99; ------------------------------ hidrazina, 2 moleculas de agua ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 r2 H 2 r3 1 a3 N 2 r4 1 a4 3 d4 0 H 2 r5 1 a5 3 d5 0 H 4 r6 2 a6 1 d6 0 H 4 r7 2 a7 1 d7 0 H 3 r8 2 a8 1 d8 0 O 1 r9 2 a9 3 d9 0 H 9 r10 1 a10 2 d10 0 O 8 r11 3 a11 2 d11 0 H 11 r12 8 a12 3 d12 0 Variables: r2 2.7644 r3 1.016 a3 127.21 r4 1.3805 a4 78.99 d4 256.73 r5 1.0152 a5 123.64 d5 153.13 r6 1.0159 a6 107.14 d6 56.31 r7 1.0153 a7 107.35 d7 304.15 r8 3.0271 a8 122.01 d8 199.54 r9 0.9628 a9 109.08 d9 89.94 r10 0.9608 a10 103.69 d10 224.63 r11 0.9608 a11 41. d11 336.83 r12 0.9627 a12 103.68 d12 100.4 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 H 2 2 N 1 2.764400( 1) 3 3 H 2 1.016000( 2) 1 127.210( 12) 4 4 N 2 1.380500( 3) 1 78.990( 13) 3 256.730( 22) 0 5 5 H 2 1.015200( 4) 1 123.640( 14) 3 153.130( 23) 0 6 6 H 4 1.015900( 5) 2 107.140( 15) 1 56.310( 24) 0 7 7 H 4 1.015300( 6) 2 107.350( 16) 1 304.150( 25) 0 8 8 H 3 3.027100( 7) 2 122.010( 17) 1 199.540( 26) 0 9 9 O 1 .962800( 8) 2 109.080( 18) 3 89.940( 27) 0 10 10 H 9 .960800( 9) 1 103.690( 19) 2 224.630( 28) 0 11 11 O 8 .960800( 10) 3 41.000( 20) 2 336.830( 29) 0 12 12 H 11 .962700( 11) 8 103.680( 21) 3 100.400( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 7 .000000 .000000 2.764400 3 1 .809167 .000000 3.378814 4 7 -.311048 -1.318908 2.500752 5 1 -.753938 .381998 3.326793 6 1 .431273 -1.690257 1.914993 7 1 -1.136007 -1.322956 1.908924 8 1 .624211 -.858520 6.275721 9 8 .000953 -.909906 -.314728 10 1 .656761 -.906955 -1.016899 11 8 .051936 -.521874 5.581237 12 1 -.397840 -1.308316 5.255658 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 2.764400 .000000 3 H 3.474354 1.016000 .000000 4 N 2.844298 1.380500 1.940462 .000000 5 H 3.432477 1.015200 1.609946 1.942055 .000000 6 H 2.590399 1.940221 2.267718 1.015900 2.773472 7 H 2.585481 1.942309 2.773895 1.015300 2.250156 8 H 6.364854 3.668252 3.027100 3.916256 3.483440 9 O .962800 3.210757 3.888880 2.862089 3.936947 10 H 1.512609 3.943618 4.490889 3.671542 4.745433 11 O 5.605824 2.865244 2.386717 3.202563 2.559089 12 H 5.430645 2.841889 2.586716 2.756294 2.589302 6 7 8 9 10 6 H .000000 7 H 1.609755 .000000 8 H 4.443530 4.731066 .000000 9 O 2.401204 2.531386 6.620053 .000000 10 H 3.043090 3.456517 7.292853 .960800 .000000 11 O 3.866570 3.941932 .960800 5.908940 6.636979 12 H 3.463141 3.427205 1.512426 5.598836 6.373244 11 12 11 O .000000 12 H .962700 .000000 Interatomic angles: H1-N2-H3=127.21 H1-N2-N4= 78.99 H3-N2-N4=107.1539 H1-N2-H5=123.64 H3-N2-H5=104.8599 N4-N2-H5=107.335 N2-N4-H6=107.14 N2-N4-H7=107.35 H6-N4-H7=104.8422 N2-H3-H8=122.01 N2-H1-O9=109.08 H1-O9-H10=103.69 H3-H8-O11= 41. H8-O11-H12=103.68 Stoichiometry H8N2O2 Framework group C1[X(H8N2O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -2.589507 .830602 .134781 2 7 .170579 .677452 .115468 3 1 .788564 .824487 -.677458 4 7 -.167675 -.660930 .125373 5 1 .749098 .849288 .931813 6 1 -.768996 -.823710 -.677104 7 1 -.763422 -.816689 .932627 8 1 3.632218 -.212788 -.709519 9 8 -2.954292 -.037146 -.067530 10 1 -3.651532 .151382 -.701131 11 8 2.954318 .025202 -.071593 12 1 2.583036 -.822669 .193086 ---------------------------------------------------------- Rotational constants (GHZ): 24.0066103 1.5458808 1.4890900 Isotopes: H-1,N-14,H-1,N-14,H-1,H-1,H-1,H-1,O-16,H-1,O-16,H-1 Standard basis: VSTO-3G (5D, 7F) There are 24 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 24 basis functions 72 primitive gaussians 15 alpha electrons 15 beta electrons nuclear repulsion energy 85.0182942727 Hartrees. Simple Huckel Guess. RHF-AM1 calculation of energy. MO and density RWFs will be updated. Closed-shell calculation: 15 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.06D+00 DiagD=T ESCF= 120.810539 Diff= 7.74D+00 RMSDP= 3.23D-01. It= 2 PL= 1.02D-01 DiagD=T ESCF= -28.679468 Diff=-1.49D+01 RMSDP= 1.91D-02. It= 3 PL= 5.00D-02 DiagD=T ESCF= -44.861420 Diff=-1.62D+00 RMSDP= 1.50D-02. It= 4 PL= 1.05D-02 DiagD=F ESCF= -51.062434 Diff=-6.20D-01 RMSDP= 1.57D-03. It= 5 PL= 4.89D-03 DiagD=F ESCF= -48.516087 Diff= 2.55D-01 RMSDP= 6.93D-04. It= 6 PL= 2.66D-03 DiagD=F ESCF= -48.533325 Diff=-1.72D-03 RMSDP= 7.68D-04. It= 7 PL= 1.80D-04 DiagD=F ESCF= -48.546499 Diff=-1.32D-03 RMSDP= 3.77D-05. It= 8 PL= 6.36D-05 DiagD=F ESCF= -48.539621 Diff= 6.88D-04 RMSDP= 1.24D-05. It= 9 PL= 3.74D-05 DiagD=F ESCF= -48.539628 Diff=-6.66D-07 RMSDP= 9.96D-06. It= 10 PL= 8.50D-06 DiagD=F ESCF= -48.539631 Diff=-2.59D-07 RMSDP= 1.20D-06. It= 11 PL= 4.39D-06 DiagD=F ESCF= -48.539630 Diff= 1.04D-07 RMSDP= 5.73D-07. Energy= -.178383324667 NIter= 12. Dipole moment= -.016163 -.017786 -.473946 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.35567 -1.33808 -1.32623 -1.00026 -.66843 Alpha occ. eigenvalues -- -.66806 -.65251 -.59089 -.55031 -.54959 Alpha occ. eigenvalues -- -.49575 -.48845 -.45853 -.45610 -.32573 Alpha virt. eigenvalues -- .14075 .16173 .16596 .19706 .20252 Alpha virt. eigenvalues -- .23004 .23032 .23711 .24971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .578025 .000083 -.000036 -.000158 -.000030 -.000662 2 N .000083 4.679181 .258606 .230568 .258450 -.020319 3 H -.000036 .258606 .609907 -.020294 -.045203 -.004474 4 N -.000158 .230568 -.020294 4.679134 -.019736 .258526 5 H -.000030 .258450 -.045203 -.019736 .614850 .006654 6 H -.000662 -.020319 -.004474 .258526 .006654 .611027 7 H -.000809 -.019709 .006639 .258511 -.005532 -.045199 8 H .000000 .000118 -.000024 .000000 .000082 .000006 9 O .223748 -.000017 .000002 -.000351 -.000002 .000566 10 H -.040279 .000000 .000006 .000120 .000002 -.000020 11 O .000000 -.000353 .000600 -.000018 .000247 .000002 12 H .000000 -.000161 -.000667 .000085 -.000806 -.000038 7 8 9 10 11 12 1 H -.000809 .000000 .223748 -.040279 .000000 .000000 2 N -.019709 .000118 -.000017 .000000 -.000353 -.000161 3 H .006639 -.000024 .000002 .000006 .000600 -.000667 4 N .258511 .000000 -.000351 .000120 -.000018 .000085 5 H -.005532 .000082 -.000002 .000002 .000247 -.000806 6 H -.045199 .000006 .000566 -.000020 .000002 -.000038 7 H .613746 .000002 .000275 .000087 -.000002 -.000029 8 H .000002 .591560 .000000 .000000 .222954 -.040285 9 O .000275 .000000 6.018092 .222935 .000000 .000000 10 H .000087 .000000 .222935 .591585 .000000 .000000 11 O -.000002 .222954 .000000 .000000 6.017992 .223751 12 H -.000029 -.040285 .000000 .000000 .223751 .578076 Total atomic charges: 1 1 H .240119 2 N -.386448 3 H .194938 4 N -.386388 5 H .191024 6 H .193931 7 H .192021 8 H .225586 9 O -.465249 10 H .225565 11 O -.465174 12 H .240075 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N -.000486 3 H .000000 4 N -.000436 5 H .000000 6 H .000000 7 H .000000 8 H .000000 9 O .000435 10 H .000000 11 O .000487 12 H .000000 Sum of Mulliken charges= .00000 1\1\GINC-PINHO\SP\RAM1\ZDO\H8N2O2\ \10-Apr-1900\0\\#N AM1\\hidrazina, 2 moleculas de agua\\0,1\H\N,1,2.7644\H,2,1.016,1,127.21\N,2,1.3805,1, 78.99,3,256.73,0\H,2,1.0152,1,123.64,3,153.13,0\H,4,1.0159,2,107.14,1, 56.31,0\H,4,1.0153,2,107.35,1,304.15,0\H,3,3.0271,2,122.01,1,199.54,0\ O,1,0.9628,2,109.08,3,89.94,0\H,9,0.9608,1,103.69,2,224.63,0\O,8,0.960 8,3,41.,2,336.83,0\H,11,0.9627,8,103.68,3,100.4,0\\Version=IBM-RS6000- G94RevB.3\HF=-0.1783833\RMSD=0.000e+00\Dipole=0.4578484,-0.1242455,-0. 0118413\PG=C01 [X(H8N2O2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94 Mon Apr 10 14:11:44 EST 2000