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/g94-12648.inp -scrdir=/work/gaussian/aline/ Entering Link 1 = /usr/g94/l1.exe PID= 14196. 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 6-Apr-1900 ********************************************** %chk=benza ---------- #n AM1 OPT ---------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=1,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=2,11=9,12=1,25=1,30=1/1; 4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2; 7//16; 1/14=-1/3(-4); 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- fenilhidrazina -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 r2 H 2 r3 1 a3 N 2 r4 1 a4 3 d4 0 C 4 r5 2 a5 1 d5 0 H 4 r6 2 a6 1 d6 0 C 5 r7 4 a7 2 d7 0 C 5 r8 4 a8 2 d8 0 C 5 r9 4 a9 2 d9 0 C 7 r10 5 a10 4 d10 0 C 7 r11 5 a11 4 d11 0 H 8 r12 5 a12 4 d12 0 H 9 r13 5 a13 4 d13 0 H 10 r14 7 a14 5 d14 0 H 11 r15 7 a15 5 d15 0 H 7 r16 5 a16 4 d16 0 Variables: r2 1.082 r3 1.0811 a3 109.81 r4 1.4573 a4 111.21 d4 122.35 r5 1.4177 a5 111.9 d5 300.45 r6 1.0821 a6 110.69 d6 64.8 r7 2.7994 a7 180.1 d7 268.89 r8 1.3994 a8 120.68 d8 78.05 r9 1.3977 a9 119.57 d9 258.02 r10 1.3979 a10 59.98 d10 349.07 r11 1.398 a11 59.97 d11 169.16 r12 1.0852 a12 120.16 d12 0.2 r13 1.0852 a13 119.71 d13 359.91 r14 1.0857 a14 120.03 d14 179.99 r15 1.0857 a15 119.97 d15 180.06 r16 1.0857 a16 180.1 d16 77.48 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.082 estimate D2E/DX2 ! ! R2 R(3,2) 1.0811 estimate D2E/DX2 ! ! R3 R(4,2) 1.4573 estimate D2E/DX2 ! ! R4 R(5,4) 1.4177 estimate D2E/DX2 ! ! R5 R(6,4) 1.0821 estimate D2E/DX2 ! ! R6 R(8,5) 1.3994 estimate D2E/DX2 ! ! R7 R(9,5) 1.3977 estimate D2E/DX2 ! ! R8 R(10,7) 1.3979 estimate D2E/DX2 ! ! R9 R(10,8) 1.384 estimate D2E/DX2 ! ! R10 R(11,7) 1.398 estimate D2E/DX2 ! ! R11 R(11,9) 1.4121 estimate D2E/DX2 ! ! R12 R(12,8) 1.0852 estimate D2E/DX2 ! ! R13 R(13,9) 1.0852 estimate D2E/DX2 ! ! R14 R(14,10) 1.0857 estimate D2E/DX2 ! ! R15 R(15,11) 1.0857 estimate D2E/DX2 ! ! R16 R(16,7) 1.0857 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.81 estimate D2E/DX2 ! ! A2 A(1,2,4) 111.21 estimate D2E/DX2 ! ! A3 A(3,2,4) 110.2863 estimate D2E/DX2 ! ! A4 A(2,4,5) 111.9 estimate D2E/DX2 ! ! A5 A(2,4,6) 110.69 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.9764 estimate D2E/DX2 ! ! A7 A(4,5,8) 120.68 estimate D2E/DX2 ! ! A8 A(4,5,9) 119.57 estimate D2E/DX2 ! ! A9 A(8,5,9) 119.75 estimate D2E/DX2 ! ! A10 A(5,8,10) 121.1123 estimate D2E/DX2 ! ! A11 A(7,10,8) 119.6857 estimate D2E/DX2 ! ! A12 A(10,7,11) 119.9499 estimate D2E/DX2 ! ! A13 A(5,9,11) 119.2082 estimate D2E/DX2 ! ! A14 A(7,11,9) 120.2936 estimate D2E/DX2 ! ! A15 A(5,8,12) 120.16 estimate D2E/DX2 ! ! A16 A(10,8,12) 118.7275 estimate D2E/DX2 ! ! A17 A(5,9,13) 119.71 estimate D2E/DX2 ! ! A18 A(11,9,13) 121.0818 estimate D2E/DX2 ! ! A19 A(7,10,14) 120.03 estimate D2E/DX2 ! ! A20 A(8,10,14) 120.2842 estimate D2E/DX2 ! ! A21 A(7,11,15) 119.97 estimate D2E/DX2 ! ! A22 A(9,11,15) 119.7363 estimate D2E/DX2 ! ! A23 A(10,7,16) 120.0227 estimate D2E/DX2 ! ! A24 A(11,7,16) 120.027 estimate D2E/DX2 ! ! D1 D(5,4,2,1) -59.55 estimate D2E/DX2 ! ! D2 D(5,4,2,3) 62.5241 estimate D2E/DX2 ! ! D3 D(6,4,2,1) 64.8 estimate D2E/DX2 ! ! D4 D(6,4,2,3) -173.1259 estimate D2E/DX2 ! ! D5 D(8,5,4,2) 78.05 estimate D2E/DX2 ! ! D6 D(8,5,4,6) -46.1401 estimate D2E/DX2 ! ! D7 D(9,5,4,2) -101.98 estimate D2E/DX2 ! ! D8 D(9,5,4,6) 133.8299 estimate D2E/DX2 ! ! D9 D(10,8,5,4) -179.9414 estimate D2E/DX2 ! ! D10 D(10,8,5,9) 0.0887 estimate D2E/DX2 ! ! D11 D(12,8,5,4) 0.2 estimate D2E/DX2 ! ! D12 D(12,8,5,9) -179.7699 estimate D2E/DX2 ! ! D13 D(11,9,5,4) 179.9973 estimate D2E/DX2 ! ! D14 D(11,9,5,8) -0.027 estimate D2E/DX2 ! ! D15 D(13,9,5,4) -0.09 estimate D2E/DX2 ! ! D16 D(13,9,5,8) 179.8803 estimate D2E/DX2 ! ! D17 D(8,10,7,11) 0.1687 estimate D2E/DX2 ! ! D18 D(8,10,7,16) 179.9634 estimate D2E/DX2 ! ! D19 D(14,10,7,11) -179.9201 estimate D2E/DX2 ! ! D20 D(14,10,7,16) -0.1255 estimate D2E/DX2 ! ! D21 D(7,10,8,5) -0.1594 estimate D2E/DX2 ! ! D22 D(7,10,8,12) 179.7012 estimate D2E/DX2 ! ! D23 D(14,10,8,5) 179.9296 estimate D2E/DX2 ! ! D24 D(14,10,8,12) -0.2098 estimate D2E/DX2 ! ! D25 D(9,11,7,10) -0.1092 estimate D2E/DX2 ! ! D26 D(9,11,7,16) -179.9038 estimate D2E/DX2 ! ! D27 D(15,11,7,10) 179.9701 estimate D2E/DX2 ! ! D28 D(15,11,7,16) 0.1755 estimate D2E/DX2 ! ! D29 D(7,11,9,5) 0.0383 estimate D2E/DX2 ! ! D30 D(7,11,9,13) -179.8677 estimate D2E/DX2 ! ! D31 D(15,11,9,5) 179.9592 estimate D2E/DX2 ! ! D32 D(15,11,9,13) 0.0532 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 7 .000000 .000000 1.082000 3 1 1.017122 .000000 1.448387 4 7 -.726964 1.147725 1.609233 5 6 -.161829 2.374696 1.179074 6 1 -1.774926 1.090439 1.345727 7 6 .951250 4.797393 .325705 8 6 -.403881 2.858780 -.111428 9 6 .644605 3.107196 2.054673 10 6 .144194 4.054759 -.541059 11 6 1.203559 4.328347 1.618276 12 1 -1.032015 2.297333 -.795449 13 1 .830295 2.732156 3.055934 14 1 -.051547 4.417162 -1.545596 15 1 1.830720 4.904622 2.291568 16 1 1.384489 5.736075 -.005843 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.082000 .000000 3 H 1.769848 1.081100 .000000 4 N 2.106034 1.457300 2.094035 .000000 5 C 2.656235 2.382182 2.664889 1.417700 .000000 6 H 2.480000 2.099755 2.999188 1.082100 2.068616 7 C 4.901626 4.948923 4.927447 4.217099 2.799400 8 C 2.889318 3.124102 3.553153 2.448012 1.399400 9 C 3.780458 3.319077 3.187635 2.432929 1.397700 10 C 4.093239 4.369918 4.600105 3.719344 2.423864 11 C 4.775140 4.524459 4.335690 3.720666 2.423620 12 H 2.641124 3.141275 3.809397 2.682750 2.159154 13 H 4.182439 3.471380 3.175498 2.651117 2.152833 14 H 4.680047 5.139867 5.442178 4.593294 3.407000 15 H 5.714729 5.373072 5.042639 4.595825 3.407113 16 H 5.900797 6.000231 5.928937 5.302797 3.885099 6 7 8 9 10 6 H .000000 7 C 4.713171 .000000 8 C 2.670223 2.405345 .000000 9 C 3.228629 2.437238 2.419303 .000000 10 C 4.003770 1.397900 1.383956 2.808222 .000000 11 C 4.407914 1.398000 2.781253 1.412120 2.420709 12 H 2.567712 3.382399 1.085200 3.404427 2.129959 13 H 3.522388 3.425490 3.401677 1.085200 3.893375 14 H 4.732533 2.156837 2.146982 3.893915 1.085700 15 H 5.333225 2.156289 3.866949 2.166501 3.404469 16 H 5.778458 1.085700 3.389431 3.421134 2.156759 11 12 13 14 15 11 C .000000 12 H 3.866378 .000000 13 H 2.180370 4.300049 .000000 14 H 3.404889 2.453102 4.979053 .000000 15 H 1.085700 4.952057 2.510919 4.301671 .000000 16 H 2.156895 4.276437 4.324944 2.484466 2.483653 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 2.481873 1.042255 1.021022 2 7 2.670464 .052406 .626870 3 1 2.458555 -.689861 1.383780 4 7 1.872988 -.200733 -.566309 5 6 .483299 -.099420 -.304823 6 1 2.165419 .462840 -1.369487 7 6 -2.260627 .105410 .210496 8 6 -.134255 1.152001 -.200448 9 6 -.276138 -1.262624 -.150629 10 6 -1.489888 1.261326 .055760 11 6 -1.659728 -1.152818 .109567 12 1 .448308 2.059377 -.322708 13 1 .203059 -2.232748 -.233633 14 1 -1.954968 2.239150 .135174 15 1 -2.257935 -2.050787 .230172 16 1 -3.324464 .184813 .412215 ---------------------------------------------------------- Rotational constants (GHZ): 4.6292325 1.5352582 1.2549774 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.0161971140 Hartrees. Simple Huckel Guess. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 9.16D-01 DiagD=T ESCF= 132.871009 Diff= 8.95D+00 RMSDP= 2.29D-01. It= 2 PL= 9.35D-02 DiagD=T ESCF= 40.535683 Diff=-9.23D+00 RMSDP= 9.16D-03. It= 3 PL= 5.36D-02 DiagD=F ESCF= 30.919794 Diff=-9.62D-01 RMSDP= 7.87D-03. It= 4 PL= 2.23D-02 DiagD=F ESCF= 26.713160 Diff=-4.21D-01 RMSDP= 1.65D-03. It= 5 PL= 1.25D-02 DiagD=F ESCF= 28.114212 Diff= 1.40D-01 RMSDP= 9.42D-04. It= 6 PL= 7.85D-03 DiagD=F ESCF= 28.041358 Diff=-7.29D-03 RMSDP= 1.60D-03. It= 7 PL= 3.70D-04 DiagD=F ESCF= 27.912790 Diff=-1.29D-02 RMSDP= 5.24D-05. It= 8 PL= 1.19D-04 DiagD=F ESCF= 27.994195 Diff= 8.14D-03 RMSDP= 1.63D-05. It= 9 PL= 6.74D-05 DiagD=F ESCF= 27.994169 Diff=-2.59D-06 RMSDP= 1.40D-05. It= 10 PL= 2.22D-05 DiagD=F ESCF= 27.994157 Diff=-1.27D-06 RMSDP= 2.33D-06. It= 11 PL= 1.29D-05 DiagD=F ESCF= 27.994161 Diff= 4.53D-07 RMSDP= 1.47D-06. Energy= .102878648406 NIter= 12. Dipole moment= -.768379 .501788 .380011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.46344 -1.32143 -1.16536 -1.13737 -1.00095 Alpha occ. eigenvalues -- -.86605 -.82596 -.66765 -.63307 -.61596 Alpha occ. eigenvalues -- -.58505 -.56570 -.55092 -.53002 -.49257 Alpha occ. eigenvalues -- -.46586 -.45327 -.39422 -.36684 -.36328 Alpha occ. eigenvalues -- -.35301 Alpha virt. eigenvalues -- .00534 .01083 .08701 .09800 .12518 Alpha virt. eigenvalues -- .13986 .14205 .14765 .15661 .16146 Alpha virt. eigenvalues -- .16942 .18166 .18963 .19461 .19507 Alpha virt. eigenvalues -- .19985 .21038 .21751 .23594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .657966 .243934 -.036496 -.010639 -.006734 -.004151 2 N .243934 4.648419 .255498 .221306 -.016211 -.012823 3 H -.036496 .255498 .582295 -.012060 -.003305 .003259 4 N -.010639 .221306 -.012060 4.576060 .268371 .256328 5 C -.006734 -.016211 -.003305 .268371 3.108532 -.034543 6 H -.004151 -.012823 .003259 .256328 -.034543 .557813 7 C -.000005 .000003 -.000001 -.000005 -.008648 .000007 8 C .001172 -.001206 .000061 -.021421 .442103 -.005215 9 C -.000052 .000201 .000025 -.021400 .461384 .002610 10 C -.000070 -.000002 -.000009 .000536 -.040065 .000042 11 C -.000005 -.000017 -.000013 .000517 -.040797 -.000129 12 H -.000628 .000007 .000022 -.001012 -.038637 .000314 13 H .000021 -.000015 -.000051 -.000360 -.037616 -.000074 14 H .000010 .000000 .000000 -.000023 .002187 -.000008 15 H .000000 .000001 .000000 -.000022 .002169 .000009 16 H .000000 .000000 .000000 .000002 -.000065 -.000001 7 8 9 10 11 12 1 H -.000005 .001172 -.000052 -.000070 -.000005 -.000628 2 N .000003 -.001206 .000201 -.000002 -.000017 .000007 3 H -.000001 .000061 .000025 -.000009 -.000013 .000022 4 N -.000005 -.021421 -.021400 .000536 .000517 -.001012 5 C -.008648 .442103 .461384 -.040065 -.040797 -.038637 6 H .000007 -.005215 .002610 .000042 -.000129 .000314 7 C 3.058235 -.042520 -.038840 .456221 .462323 .002337 8 C -.042520 3.103494 -.049569 .467157 -.008081 .377230 9 C -.038840 -.049569 3.008715 -.006993 .456662 .001974 10 C .456221 .467157 -.006993 3.045162 -.040904 -.039868 11 C .462323 -.008081 .456662 -.040904 3.059793 -.000030 12 H .002337 .377230 .001974 -.039868 -.000030 .512109 13 H .002014 .002049 .374995 -.000036 -.036185 -.000108 14 H -.038590 -.039771 -.000111 .379521 .002190 -.003361 15 H -.038966 -.000094 -.037678 .002207 .377622 .000016 16 H .378467 .002267 .002132 -.038844 -.038686 -.000107 13 14 15 16 1 H .000021 .000010 .000000 .000000 2 N -.000015 .000000 .000001 .000000 3 H -.000051 .000000 .000000 .000000 4 N -.000360 -.000023 -.000022 .000002 5 C -.037616 .002187 .002169 -.000065 6 H -.000074 -.000008 .000009 -.000001 7 C .002014 -.038590 -.038966 .378467 8 C .002049 -.039771 -.000094 .002267 9 C .374995 -.000111 -.037678 .002132 10 C -.000036 .379521 .002207 -.038844 11 C -.036185 .002190 .377622 -.038686 12 H -.000108 -.003361 .000016 -.000107 13 H .479563 .000015 -.002462 -.000095 14 H .000015 .503610 -.000108 -.002734 15 H -.002462 -.000108 .500099 -.002711 16 H -.000095 -.002734 -.002711 .503105 Total atomic charges: 1 1 H .155675 2 N -.339095 3 H .210774 4 N -.256179 5 C -.058127 6 H .236564 7 C -.192032 8 C -.227658 9 C -.154056 10 C -.184053 11 C -.194259 12 H .189743 13 H .218343 14 H .197172 15 H .199917 16 H .197270 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N .027354 3 H .000000 4 N -.019615 5 C -.058127 6 H .000000 7 C .005238 8 C -.037915 9 C .064287 10 C .013120 11 C .005659 12 H .000000 13 H .000000 14 H .000000 15 H .000000 16 H .000000 Sum of Mulliken charges= .00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .007603977 .006888380 .048905711 2 7 -.019737177 .039321062 .000776788 3 1 -.049086901 .010416069 -.020136265 4 7 .010113591 -.083285154 -.018382654 5 6 -.003788653 .012368912 -.003712020 6 1 .049471610 -.002732091 .003013620 7 6 -.001715152 -.010150418 .009215536 8 6 .001248137 .007894053 -.008449139 9 6 .009717209 .022863322 -.011224994 10 6 .006032898 .004660804 .009173172 11 6 -.012986343 -.016756976 -.006128794 12 1 -.007462703 -.006718858 -.007638188 13 1 .003315711 -.001311724 .010439465 14 1 -.001787371 .003566958 -.009322052 15 1 .005208074 .004475405 .006284532 16 1 .003853092 .008500254 -.002814719 ------------------------------------------------------------------- Cartesian Forces: Max .083285154 RMS .020229164 Internal Forces: Max .085825230 RMS .016138195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- .00537 .01458 .01901 .02001 .02039 Eigenvalues --- .02044 .02110 .02116 .02184 .02189 Eigenvalues --- .02230 .03568 .04893 .12438 .16000 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .22000 .22000 .23269 .23484 Eigenvalues --- .25000 .35314 .35314 .35314 .35373 Eigenvalues --- .35373 .35742 .35754 .35862 .37304 Eigenvalues --- .41071 .41889 .42809 .44974 .45844 Eigenvalues --- .45987 .476561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.98093814D-02. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .739 Iteration 1 RMS(Cart)= .04937644 RMS(Int)= .00144128 Iteration 2 RMS(Cart)= .00147797 RMS(Int)= .00079621 Iteration 3 RMS(Cart)= .00013563 RMS(Int)= .00079211 Iteration 4 RMS(Cart)= .00000725 RMS(Int)= .00079234 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04468 -.04891 .00000 -.08868 -.08868 1.95601 R2 2.04298 -.05301 .00000 -.09586 -.09586 1.94712 R3 2.75390 -.08583 .00000 -.14992 -.14992 2.60398 R4 2.67906 .03039 .00000 .04697 .04697 2.72604 R5 2.04487 -.04850 .00000 -.08797 -.08797 1.95690 R6 2.64448 .01774 .00000 .02758 .02760 2.67208 R7 2.64127 .01141 .00000 .01690 .01691 2.65818 R8 2.64165 .00046 .00000 .00031 .00030 2.64195 R9 2.61530 .00847 .00000 .01303 .01303 2.62833 R10 2.64184 -.00603 .00000 -.01046 -.01048 2.63135 R11 2.66852 -.01594 .00000 -.02563 -.02564 2.64288 R12 2.05073 .01261 .00000 .02308 .02308 2.07381 R13 2.05073 .01065 .00000 .01950 .01950 2.07023 R14 2.05168 .01014 .00000 .01858 .01858 2.07026 R15 2.05168 .00928 .00000 .01701 .01701 2.06869 R16 2.05168 .00975 .00000 .01787 .01787 2.06954 A1 1.91655 -.00140 .00000 -.03612 -.04063 1.87591 A2 1.94098 -.00433 .00000 -.03193 -.03434 1.90664 A3 1.92486 -.01607 .00000 -.07350 -.07595 1.84891 A4 1.95302 .02057 .00000 .04684 .04707 2.00009 A5 1.93190 -.01443 .00000 -.06097 -.06072 1.87119 A6 1.93690 -.00564 .00000 -.02497 -.02458 1.91233 A7 2.10626 .00964 .00000 .02207 .02205 2.12831 A8 2.08689 -.00303 .00000 -.00916 -.00918 2.07771 A9 2.09003 -.00661 .00000 -.01290 -.01287 2.07716 A10 2.11381 -.00521 .00000 -.00869 -.00866 2.10515 A11 2.08891 .00066 .00000 .00349 .00349 2.09240 A12 2.09352 .00209 .00000 .00150 .00147 2.09499 A13 2.08057 .00468 .00000 .01069 .01069 2.09127 A14 2.09952 .00439 .00000 .00591 .00588 2.10540 A15 2.09719 .00222 .00000 .00298 .00297 2.10016 A16 2.07219 .00299 .00000 .00570 .00568 2.07787 A17 2.08933 .00060 .00000 .00499 .00499 2.09432 A18 2.11328 -.00527 .00000 -.01568 -.01568 2.09760 A19 2.09492 -.00052 .00000 -.00240 -.00240 2.09252 A20 2.09936 -.00015 .00000 -.00109 -.00109 2.09826 A21 2.09387 -.00147 .00000 -.00040 -.00039 2.09348 A22 2.08979 -.00292 .00000 -.00551 -.00549 2.08430 A23 2.09479 -.00090 .00000 -.00025 -.00024 2.09455 A24 2.09487 -.00118 .00000 -.00124 -.00122 2.09364 D1 -1.03934 .01060 .00000 .09673 .09510 -.94424 D2 1.09125 -.00521 .00000 -.02151 -.01959 1.07166 D3 1.13097 .00756 .00000 .05307 .05115 1.18212 D4 -3.02162 -.00824 .00000 -.06518 -.06354 -3.08516 D5 1.36223 -.00340 .00000 -.02577 -.02577 1.33646 D6 -.80530 .00449 .00000 .03796 .03799 -.76730 D7 -1.77989 -.00374 .00000 -.02929 -.02932 -1.80920 D8 2.33577 .00416 .00000 .03444 .03444 2.37022 D9 -3.14057 -.00036 .00000 -.00372 -.00375 -3.14432 D10 .00155 -.00003 .00000 -.00019 -.00020 .00135 D11 .00349 -.00013 .00000 -.00146 -.00149 .00201 D12 -3.13758 .00020 .00000 .00206 .00206 -3.13552 D13 3.14155 .00029 .00000 .00311 .00317 3.14471 D14 -.00047 -.00003 .00000 -.00037 -.00036 -.00083 D15 -.00157 .00013 .00000 .00146 .00142 -.00015 D16 3.13950 -.00019 .00000 -.00202 -.00201 3.13749 D17 .00295 -.00017 .00000 -.00175 -.00174 .00120 D18 3.14095 .00004 .00000 .00043 .00043 3.14139 D19 -3.14020 -.00016 .00000 -.00170 -.00170 -3.14190 D20 -.00219 .00005 .00000 .00048 .00048 -.00171 D21 -.00278 .00013 .00000 .00125 .00125 -.00154 D22 3.13638 -.00009 .00000 -.00097 -.00099 3.13539 D23 3.14036 .00012 .00000 .00120 .00120 3.14157 D24 -.00366 -.00010 .00000 -.00102 -.00103 -.00469 D25 -.00191 .00012 .00000 .00121 .00121 -.00070 D26 -3.13991 -.00009 .00000 -.00097 -.00097 -3.14088 D27 3.14107 .00018 .00000 .00186 .00185 3.14292 D28 .00306 -.00003 .00000 -.00032 -.00032 .00274 D29 .00067 -.00002 .00000 -.00014 -.00015 .00052 D30 -3.13928 .00014 .00000 .00151 .00149 -3.13780 D31 3.14088 -.00008 .00000 -.00079 -.00079 3.14009 D32 .00093 .00008 .00000 .00086 .00085 .00178 Item Value Threshold Converged? Maximum Force .085825 .000450 NO RMS Force .016138 .000300 NO Maximum Displacement .187157 .001800 NO RMS Displacement .049387 .001200 NO Predicted change in Energy=-1.141228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.224220 -2.696225 -.810062 2 7 -.250132 -2.747633 .223409 3 1 .721828 -2.690637 .560625 4 7 -.888192 -1.630827 .717797 5 6 -.339405 -.375958 .264911 6 1 -1.882591 -1.696261 .436280 7 6 .748566 2.077283 -.560062 8 6 -.591596 .126030 -1.032709 9 6 .466489 .372979 1.141431 10 6 -.050852 1.341145 -1.439607 11 6 1.003837 1.593648 .720506 12 1 -1.221949 -.437671 -1.732147 13 1 .669145 .001110 2.151779 14 1 -.250426 1.723975 -2.446486 15 1 1.628963 2.171816 1.408484 16 1 1.175531 3.034215 -.878410 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.035074 .000000 3 H 1.665479 1.030374 .000000 4 N 1.977445 1.377968 1.933925 .000000 5 C 2.559780 2.373718 2.563474 1.442556 .000000 6 H 2.302931 1.953360 2.790563 1.035549 2.038134 7 C 4.878032 4.989092 4.897930 4.249939 2.807606 8 C 2.854760 3.154737 3.492478 2.497756 1.414005 9 C 3.702083 3.330845 3.128622 2.455579 1.406648 10 C 4.089833 4.418534 4.566533 3.766715 2.436614 11 C 4.717391 4.546017 4.296532 3.738585 2.427182 12 H 2.635672 3.178766 3.756451 2.745403 2.184247 13 H 4.104415 3.481274 3.127307 2.672980 2.172470 14 H 4.713464 5.208035 5.429254 4.655548 3.430643 15 H 5.661630 5.397813 5.018487 4.612289 3.416634 16 H 5.899314 6.056095 5.920354 5.345039 3.902754 6 7 8 9 10 6 H .000000 7 C 4.706943 .000000 8 C 2.673076 2.413881 .000000 9 C 3.208920 2.424726 2.430517 .000000 10 C 4.012487 1.398058 1.390854 2.804771 .000000 11 C 4.385858 1.392452 2.788023 1.398554 2.417068 12 H 2.592792 3.403191 1.097414 3.430077 2.149706 13 H 3.512173 3.416268 3.427249 1.095518 3.900274 14 H 4.761546 2.163656 2.160693 3.900295 1.095534 15 H 5.313964 2.158521 3.882724 2.158350 3.409313 16 H 5.784282 1.095154 3.406477 3.415358 2.164588 11 12 13 14 15 11 C .000000 12 H 3.885343 .000000 13 H 2.167196 4.342079 .000000 14 H 3.408812 2.475248 4.995790 .000000 15 H 1.094703 4.980029 2.487107 4.312013 .000000 16 H 2.158991 4.304738 4.317198 2.491775 2.485804 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 2.458224 .982761 .961198 2 7 2.700182 .053867 .573913 3 1 2.444193 -.651943 1.279584 4 7 1.905740 -.201963 -.522540 5 6 .488931 -.084326 -.278031 6 1 2.185820 .462663 -1.265635 7 6 -2.274091 .084428 .190884 8 6 -.151544 1.172507 -.180190 9 6 -.279271 -1.254277 -.137531 10 6 -1.520290 1.253768 .053058 11 6 -1.654879 -1.159165 .096149 12 1 .425930 2.098967 -.292051 13 1 .199756 -2.236520 -.214291 14 1 -2.009891 2.230963 .127722 15 1 -2.246687 -2.073884 .203046 16 1 -3.351935 .146060 .374775 ---------------------------------------------------------- Rotational constants (GHZ): 4.7379105 1.5203538 1.2358381 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.6325914858 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.79D-01 DiagD=T ESCF= 358.137298 Diff= 3.15D+01 RMSDP= 2.29D-01. It= 2 PL= 1.09D-01 DiagD=T ESCF= 44.097071 Diff=-3.14D+01 RMSDP= 1.16D-02. It= 3 PL= 3.12D-02 DiagD=T ESCF= 24.050353 Diff=-2.00D+00 RMSDP= 5.12D-03. It= 4 PL= 7.69D-03 DiagD=F ESCF= 21.339014 Diff=-2.71D-01 RMSDP= 5.86D-04. It= 5 PL= 4.47D-03 DiagD=F ESCF= 22.102224 Diff= 7.63D-02 RMSDP= 3.18D-04. It= 6 PL= 2.67D-03 DiagD=F ESCF= 22.093243 Diff=-8.98D-04 RMSDP= 4.52D-04. It= 7 PL= 1.46D-04 DiagD=F ESCF= 22.081927 Diff=-1.13D-03 RMSDP= 2.61D-05. It= 8 PL= 1.11D-04 DiagD=F ESCF= 22.088333 Diff= 6.41D-04 RMSDP= 1.39D-05. It= 9 PL= 7.49D-05 DiagD=F ESCF= 22.088316 Diff=-1.70D-06 RMSDP= 1.80D-05. It= 10 PL= 1.85D-05 DiagD=F ESCF= 22.088298 Diff=-1.80D-06 RMSDP= 2.13D-06. It= 11 PL= 1.10D-05 DiagD=F ESCF= 22.088307 Diff= 8.85D-07 RMSDP= 1.38D-06. Energy= .081174612867 NIter= 12. Dipole moment= -.804159 .493993 .384482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .005675587 -.005543564 .012131602 2 7 .003516580 .013488300 -.005268838 3 1 -.011183441 -.006124520 -.006396165 4 7 -.009987392 -.015881947 -.001451169 5 6 -.001958224 .013268981 -.006951108 6 1 .014610135 .003453826 .004343384 7 6 -.001681789 -.003356848 -.000251713 8 6 .001892881 .000587479 .003757014 9 6 -.000760489 .002922417 -.006459421 10 6 .001992158 -.000312976 .006330576 11 6 -.003976769 -.005484230 -.001080859 12 1 -.001596556 -.001850302 -.000958951 13 1 .000916778 -.000797143 .003594038 14 1 -.000750041 .000784907 -.002704391 15 1 .002166868 .001972067 .002530734 16 1 .001123714 .002873554 -.001164734 ------------------------------------------------------------------- Cartesian Forces: Max .015881947 RMS .005937384 Internal Forces: Max .015428572 RMS .004153400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.90D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- .00536 .01458 .01899 .02001 .02039 Eigenvalues --- .02043 .02110 .02116 .02184 .02189 Eigenvalues --- .02230 .03777 .06508 .12636 .15820 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16501 .21971 .22001 .22831 .23491 Eigenvalues --- .25023 .33823 .35314 .35316 .35343 Eigenvalues --- .35379 .35404 .35765 .35845 .40730 Eigenvalues --- .41466 .42505 .44398 .45281 .45923 Eigenvalues --- .47622 .517451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14954164D-03. Quartic linear search produced a step of .11316. Iteration 1 RMS(Cart)= .07953038 RMS(Int)= .00635451 Iteration 2 RMS(Cart)= .00593391 RMS(Int)= .00133846 Iteration 3 RMS(Cart)= .00112979 RMS(Int)= .00102327 Iteration 4 RMS(Cart)= .00021707 RMS(Int)= .00099110 Iteration 5 RMS(Cart)= .00004376 RMS(Int)= .00099310 Iteration 6 RMS(Cart)= .00000853 RMS(Int)= .00099309 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95601 -.01225 -.01004 -.03568 -.04573 1.91028 R2 1.94712 -.01298 -.01085 -.03769 -.04853 1.89859 R3 2.60398 -.00256 -.01697 -.00474 -.02170 2.58228 R4 2.72604 .00928 .00532 .02320 .02852 2.75455 R5 1.95690 -.01543 -.00995 -.04546 -.05542 1.90149 R6 2.67208 -.00462 .00312 -.01162 -.00848 2.66360 R7 2.65818 -.00187 .00191 -.00489 -.00297 2.65521 R8 2.64195 -.00217 .00003 -.00493 -.00490 2.63705 R9 2.62833 -.00048 .00148 -.00117 .00030 2.62863 R10 2.63135 -.00061 -.00119 -.00112 -.00232 2.62903 R11 2.64288 -.00411 -.00290 -.01006 -.01297 2.62992 R12 2.07381 .00248 .00261 .00719 .00980 2.08361 R13 2.07023 .00375 .00221 .01121 .01342 2.08365 R14 2.07026 .00290 .00210 .00859 .01069 2.08095 R15 2.06869 .00387 .00193 .01164 .01356 2.08225 R16 2.06954 .00329 .00202 .00982 .01184 2.08138 A1 1.87591 -.00600 -.00460 -.00623 -.01655 1.85937 A2 1.90664 .01161 -.00389 .09244 .08618 1.99282 A3 1.84891 .00873 -.00859 .07760 .06644 1.91535 A4 2.00009 .01257 .00533 .05882 .06411 2.06420 A5 1.87119 -.00103 -.00687 .01728 .01077 1.88196 A6 1.91233 -.00668 -.00278 -.03479 -.03810 1.87423 A7 2.12831 .00114 .00249 .00450 .00696 2.13527 A8 2.07771 -.00160 -.00104 -.00616 -.00724 2.07047 A9 2.07716 .00046 -.00146 .00161 .00015 2.07731 A10 2.10515 -.00093 -.00098 -.00451 -.00548 2.09967 A11 2.09240 .00091 .00040 .00499 .00538 2.09778 A12 2.09499 -.00103 .00017 -.00408 -.00393 2.09106 A13 2.09127 .00091 .00121 .00338 .00460 2.09587 A14 2.10540 -.00031 .00067 -.00139 -.00073 2.10467 A15 2.10016 -.00043 .00034 -.00364 -.00332 2.09684 A16 2.07787 .00136 .00064 .00813 .00876 2.08663 A17 2.09432 .00010 .00056 .00122 .00178 2.09610 A18 2.09760 -.00101 -.00177 -.00462 -.00640 2.09119 A19 2.09252 -.00013 -.00027 -.00026 -.00053 2.09199 A20 2.09826 -.00078 -.00012 -.00473 -.00486 2.09341 A21 2.09348 .00029 -.00004 .00136 .00132 2.09480 A22 2.08430 .00003 -.00062 .00002 -.00060 2.08370 A23 2.09455 .00025 -.00003 .00023 .00021 2.09476 A24 2.09364 .00078 -.00014 .00385 .00372 2.09736 D1 -.94424 .00064 .01076 .09531 .10319 -.84106 D2 1.07166 .00382 -.00222 .17328 .17310 1.24477 D3 1.18212 -.00050 .00579 .10167 .10543 1.28755 D4 -3.08516 .00268 -.00719 .17964 .17534 -2.90981 D5 1.33646 .00153 -.00292 .03285 .02956 1.36602 D6 -.76730 -.00076 .00430 -.00388 .00080 -.76650 D7 -1.80920 .00118 -.00332 .01950 .01579 -1.79341 D8 2.37022 -.00111 .00390 -.01724 -.01296 2.35725 D9 -3.14432 -.00038 -.00042 -.01358 -.01406 -3.15837 D10 .00135 -.00002 -.00002 -.00021 -.00022 .00113 D11 .00201 -.00020 -.00017 -.00777 -.00800 -.00599 D12 -3.13552 .00016 .00023 .00560 .00583 -3.12968 D13 3.14471 .00032 .00036 .01190 .01219 3.15690 D14 -.00083 -.00002 -.00004 -.00106 -.00109 -.00192 D15 -.00015 .00019 .00016 .00747 .00757 .00742 D16 3.13749 -.00015 -.00023 -.00549 -.00571 3.13178 D17 .00120 -.00012 -.00020 -.00404 -.00424 -.00304 D18 3.14139 .00001 .00005 .00036 .00041 3.14180 D19 -3.14190 -.00012 -.00019 -.00405 -.00425 -3.14614 D20 -.00171 .00002 .00005 .00036 .00040 -.00131 D21 -.00154 .00009 .00014 .00275 .00289 .00135 D22 3.13539 -.00009 -.00011 -.00302 -.00317 3.13222 D23 3.14157 .00009 .00014 .00275 .00289 3.14446 D24 -.00469 -.00009 -.00012 -.00302 -.00316 -.00786 D25 -.00070 .00008 .00014 .00280 .00294 .00224 D26 -3.14088 -.00005 -.00011 -.00160 -.00172 -3.14260 D27 3.14292 .00012 .00021 .00387 .00407 3.14699 D28 .00274 -.00002 -.00004 -.00053 -.00058 .00216 D29 .00052 -.00001 -.00002 -.00024 -.00027 .00025 D30 -3.13780 .00012 .00017 .00419 .00433 -3.13347 D31 3.14009 -.00005 -.00009 -.00130 -.00139 3.13870 D32 .00178 .00008 .00010 .00313 .00320 .00498 Item Value Threshold Converged? Maximum Force .015429 .000450 NO RMS Force .004153 .000300 NO Maximum Displacement .381424 .001800 NO RMS Displacement .078543 .001200 NO Predicted change in Energy=-2.877785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.125127 -2.806537 -.750548 2 7 -.282352 -2.776433 .247573 3 1 .616978 -2.885096 .682085 4 7 -.871055 -1.624195 .686959 5 6 -.324883 -.352240 .230274 6 1 -1.839654 -1.650249 .415625 7 6 .735274 2.121841 -.555634 8 6 -.596298 .168354 -1.051150 9 6 .483331 .387934 1.109578 10 6 -.068649 1.396536 -1.435955 11 6 1.005602 1.614933 .711438 12 1 -1.237457 -.391699 -1.751849 13 1 .699428 .001827 2.119524 14 1 -.286714 1.798943 -2.437523 15 1 1.635766 2.187056 1.411230 16 1 1.151427 3.094121 -.863219 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.010877 .000000 3 H 1.615342 1.004691 .000000 4 N 2.005184 1.366485 1.950419 .000000 5 C 2.650563 2.424627 2.739817 1.457647 .000000 6 H 2.374145 1.929176 2.762406 1.006223 2.003426 7 C 5.006714 5.066931 5.159008 4.261117 2.804043 8 C 3.026936 3.233731 3.714795 2.511921 1.409515 9 C 3.746323 3.367869 3.303534 2.462039 1.405078 10 C 4.258966 4.504842 4.825822 3.778285 2.429031 11 C 4.792217 4.599792 4.516874 3.743580 2.423113 12 H 2.841007 3.255283 3.947150 2.757006 2.182467 13 H 4.099281 3.490962 3.226043 2.676305 2.178036 14 H 4.907386 5.305075 5.699898 4.671372 3.427270 15 H 5.719265 5.446971 5.224587 4.618913 3.418600 16 H 6.038216 6.144346 6.198761 5.362461 3.905460 6 7 8 9 10 6 H .000000 7 C 4.669289 .000000 8 C 2.646636 2.415518 .000000 9 C 3.167337 2.417196 2.425399 .000000 10 C 3.980918 1.395466 1.391013 2.793152 .000000 11 C 4.341014 1.391225 2.786646 1.391692 2.411019 12 H 2.577700 3.411815 1.102599 3.428805 2.159557 13 H 3.475566 3.413534 3.429258 1.102619 3.895714 14 H 4.738038 2.165693 2.162566 3.894334 1.101191 15 H 5.272066 2.164184 3.888519 2.157762 3.411219 16 H 5.752483 1.101418 3.413206 3.414927 2.167581 11 12 13 14 15 11 C .000000 12 H 3.889174 .000000 13 H 2.162997 4.346713 .000000 14 H 3.408797 2.484547 4.996877 .000000 15 H 1.101880 4.991038 2.480652 4.319660 .000000 16 H 2.165366 4.318260 4.320109 2.494828 2.496091 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 2.568005 .881247 1.060320 2 7 2.762304 .045687 .525568 3 1 2.711070 -.724058 1.169206 4 7 1.902601 -.165131 -.515464 5 6 .471272 -.058132 -.261332 6 1 2.129335 .494524 -1.240676 7 6 -2.293563 .058513 .191152 8 6 -.185630 1.184776 -.159394 9 6 -.280161 -1.238658 -.135041 10 6 -1.557530 1.237282 .064331 11 6 -1.651974 -1.171754 .089594 12 1 .384183 2.122590 -.266825 13 1 .214060 -2.220552 -.221045 14 1 -2.065170 2.211528 .140276 15 1 -2.230544 -2.104742 .184086 16 1 -3.379751 .103412 .368067 ---------------------------------------------------------- Rotational constants (GHZ): 4.8165655 1.4861234 1.2111994 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.1602128266 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.65D-01 DiagD=T ESCF= 365.890220 Diff= 3.23D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 45.048801 Diff=-3.21D+01 RMSDP= 1.20D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 23.781648 Diff=-2.13D+00 RMSDP= 5.71D-03. It= 4 PL= 8.19D-03 DiagD=F ESCF= 20.545882 Diff=-3.24D-01 RMSDP= 8.20D-04. It= 5 PL= 4.78D-03 DiagD=F ESCF= 21.429883 Diff= 8.84D-02 RMSDP= 4.54D-04. It= 6 PL= 2.86D-03 DiagD=F ESCF= 21.411161 Diff=-1.87D-03 RMSDP= 6.51D-04. It= 7 PL= 1.94D-04 DiagD=F ESCF= 21.387410 Diff=-2.38D-03 RMSDP= 3.40D-05. It= 8 PL= 1.22D-04 DiagD=F ESCF= 21.401297 Diff= 1.39D-03 RMSDP= 1.79D-05. It= 9 PL= 7.28D-05 DiagD=F ESCF= 21.401268 Diff=-2.91D-06 RMSDP= 2.31D-05. It= 10 PL= 1.86D-05 DiagD=F ESCF= 21.401238 Diff=-3.00D-06 RMSDP= 2.32D-06. It= 11 PL= 1.07D-05 DiagD=F ESCF= 21.401253 Diff= 1.56D-06 RMSDP= 1.47D-06. It= 12 PL= 6.41D-06 DiagD=F ESCF= 21.401253 Diff=-1.63D-08 RMSDP= 2.28D-06. Energy= .078649685864 NIter= 13. Dipole moment= -.706955 .410908 .462395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000040857 .002824879 -.002930634 2 7 -.006635697 .000454512 -.001082100 3 1 .002813804 .001863430 .004456870 4 7 .010522840 .002793109 .001554954 5 6 -.000627518 -.005287941 -.002583353 6 1 -.005993258 -.001091072 -.001741070 7 6 -.000113368 .001918993 -.002622167 8 6 -.001205601 -.002296396 .001015128 9 6 -.000714993 -.003365723 .002114193 10 6 .000072329 .001115188 -.000520667 11 6 .001812900 .002139542 .002174796 12 1 .000872014 .000499169 .000700804 13 1 -.000110143 .000096024 -.000709710 14 1 .000037119 -.000435059 .000610626 15 1 -.000401538 -.000261639 -.000651130 16 1 -.000369745 -.000967017 .000213461 ------------------------------------------------------------------- Cartesian Forces: Max .010522840 RMS .002671087 Internal Forces: Max .006266890 RMS .001886474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 8.77D-01 RLast= 3.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- .00532 .01457 .01896 .02001 .02039 Eigenvalues --- .02042 .02110 .02116 .02184 .02189 Eigenvalues --- .02230 .03447 .05697 .12981 .15909 Eigenvalues --- .15999 .16000 .16000 .16000 .16022 Eigenvalues --- .18530 .21953 .22001 .23413 .24413 Eigenvalues --- .25018 .34941 .35315 .35317 .35350 Eigenvalues --- .35388 .35661 .35828 .36488 .40853 Eigenvalues --- .41373 .43798 .45105 .45674 .45935 Eigenvalues --- .48029 .501071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.22257268D-04. Quartic linear search produced a step of -.19409. Iteration 1 RMS(Cart)= .04415915 RMS(Int)= .00319759 Iteration 2 RMS(Cart)= .00320723 RMS(Int)= .00040642 Iteration 3 RMS(Cart)= .00047456 RMS(Int)= .00013013 Iteration 4 RMS(Cart)= .00007272 RMS(Int)= .00010785 Iteration 5 RMS(Cart)= .00001108 RMS(Int)= .00010733 Iteration 6 RMS(Cart)= .00000172 RMS(Int)= .00010731 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91028 .00282 .00887 -.00170 .00717 1.91745 R2 1.89859 .00424 .00942 .00105 .01047 1.90906 R3 2.58228 -.00611 .00421 -.01350 -.00929 2.57299 R4 2.75455 -.00617 -.00554 -.00638 -.01191 2.74264 R5 1.90149 .00627 .01076 .00374 .01450 1.91598 R6 2.66360 -.00183 .00165 -.00643 -.00478 2.65882 R7 2.65521 .00015 .00058 -.00103 -.00046 2.65476 R8 2.63705 .00000 .00095 -.00114 -.00020 2.63685 R9 2.62863 .00080 -.00006 .00074 .00068 2.62931 R10 2.62903 .00245 .00045 .00436 .00481 2.63385 R11 2.62992 .00291 .00252 .00339 .00591 2.63582 R12 2.08361 -.00121 -.00190 -.00115 -.00305 2.08056 R13 2.08365 -.00071 -.00260 .00097 -.00164 2.08201 R14 2.08095 -.00072 -.00207 .00031 -.00177 2.07918 R15 2.08225 -.00078 -.00263 .00091 -.00172 2.08053 R16 2.08138 -.00105 -.00230 -.00015 -.00245 2.07893 A1 1.85937 .00308 .00321 .00127 .00503 1.86440 A2 1.99282 -.00379 -.01673 -.00265 -.01909 1.97372 A3 1.91535 -.00478 -.01289 -.01171 -.02430 1.89105 A4 2.06420 -.00530 -.01244 -.00786 -.02044 2.04377 A5 1.88196 .00078 -.00209 -.00330 -.00567 1.87629 A6 1.87423 .00149 .00739 -.01200 -.00473 1.86949 A7 2.13527 -.00080 -.00135 -.00137 -.00273 2.13254 A8 2.07047 -.00030 .00140 -.00223 -.00084 2.06963 A9 2.07731 .00109 -.00003 .00340 .00336 2.08067 A10 2.09967 .00028 .00106 -.00105 .00002 2.09969 A11 2.09778 .00027 -.00104 .00180 .00076 2.09854 A12 2.09106 -.00028 .00076 -.00133 -.00057 2.09049 A13 2.09587 -.00070 -.00089 -.00125 -.00214 2.09373 A14 2.10467 -.00065 .00014 -.00158 -.00144 2.10324 A15 2.09684 -.00016 .00064 -.00099 -.00035 2.09649 A16 2.08663 -.00012 -.00170 .00202 .00032 2.08694 A17 2.09610 .00023 -.00035 .00071 .00036 2.09646 A18 2.09119 .00048 .00124 .00051 .00175 2.09294 A19 2.09199 .00008 .00010 .00071 .00082 2.09281 A20 2.09341 -.00035 .00094 -.00251 -.00157 2.09184 A21 2.09480 .00010 -.00026 -.00017 -.00042 2.09438 A22 2.08370 .00055 .00012 .00175 .00186 2.08556 A23 2.09476 .00008 -.00004 -.00010 -.00014 2.09462 A24 2.09736 .00021 -.00072 .00143 .00070 2.09806 D1 -.84106 .00248 -.02003 .18121 .16142 -.67964 D2 1.24477 .00046 -.03360 .17266 .13888 1.38364 D3 1.28755 .00134 -.02046 .15674 .13646 1.42401 D4 -2.90981 -.00068 -.03403 .14819 .11392 -2.79590 D5 1.36602 -.00045 -.00574 .00813 .00250 1.36852 D6 -.76650 .00102 -.00016 .02810 .02781 -.73870 D7 -1.79341 -.00068 -.00307 -.00534 -.00827 -1.80168 D8 2.35725 .00079 .00252 .01464 .01704 2.37429 D9 -3.15837 -.00033 .00273 -.01646 -.01372 -3.17209 D10 .00113 -.00009 .00004 -.00289 -.00285 -.00172 D11 -.00599 -.00031 .00155 -.01404 -.01248 -.01847 D12 -3.12968 -.00007 -.00113 -.00047 -.00160 -3.13128 D13 3.15690 .00033 -.00237 .01581 .01346 3.17036 D14 -.00192 .00009 .00021 .00275 .00296 .00103 D15 .00742 .00026 -.00147 .01181 .01037 .01778 D16 3.13178 .00002 .00111 -.00124 -.00014 3.13164 D17 -.00304 -.00001 .00082 -.00150 -.00068 -.00371 D18 3.14180 -.00005 -.00008 -.00154 -.00161 3.14019 D19 -3.14614 .00003 .00082 -.00030 .00052 -3.14562 D20 -.00131 -.00001 -.00008 -.00033 -.00041 -.00172 D21 .00135 .00005 -.00056 .00229 .00172 .00307 D22 3.13222 .00003 .00061 -.00014 .00048 3.13270 D23 3.14446 .00001 -.00056 .00108 .00052 3.14498 D24 -.00786 -.00001 .00061 -.00134 -.00072 -.00858 D25 .00224 .00001 -.00057 .00137 .00080 .00304 D26 -3.14260 .00005 .00033 .00140 .00173 -3.14087 D27 3.14699 -.00003 -.00079 .00033 -.00046 3.14654 D28 .00216 .00001 .00011 .00036 .00048 .00263 D29 .00025 -.00006 .00005 -.00202 -.00196 -.00171 D30 -3.13347 .00002 -.00084 .00196 .00113 -3.13234 D31 3.13870 -.00002 .00027 -.00099 -.00072 3.13799 D32 .00498 .00005 -.00062 .00299 .00238 .00736 Item Value Threshold Converged? Maximum Force .006267 .000450 NO RMS Force .001886 .000300 NO Maximum Displacement .209063 .001800 NO RMS Displacement .044144 .001200 NO Predicted change in Energy=-5.831371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.013583 -2.710208 -.740677 2 7 -.289728 -2.770475 .233835 3 1 .553048 -2.931468 .767103 4 7 -.876950 -1.631398 .693772 5 6 -.322553 -.370571 .236216 6 1 -1.848965 -1.651838 .406105 7 6 .731570 2.106206 -.549186 8 6 -.603745 .152942 -1.039116 9 6 .493897 .362431 1.113532 10 6 -.080097 1.383186 -1.424100 11 6 1.013754 1.594209 .716053 12 1 -1.249758 -.404381 -1.734977 13 1 .716036 -.029044 2.119145 14 1 -.307368 1.787072 -2.421990 15 1 1.649931 2.163771 1.411041 16 1 1.144731 3.077939 -.857893 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014673 .000000 3 H 1.625862 1.010230 .000000 4 N 1.991702 1.361568 1.934026 .000000 5 C 2.554150 2.400130 2.758027 1.451344 .000000 6 H 2.409125 1.926719 2.745440 1.013894 2.000110 7 C 4.877476 5.043629 5.209861 4.254641 2.804008 8 C 2.938535 3.203963 3.756885 2.502282 1.406985 9 C 3.624464 3.347094 3.312595 2.455764 1.404837 10 C 4.150586 4.477231 4.880418 3.769361 2.427159 11 C 4.658915 4.580619 4.549352 3.738957 2.424112 12 H 2.798856 3.224326 3.987064 2.746521 2.178636 13 H 3.987426 3.475831 3.206034 2.671486 2.177322 14 H 4.810266 5.274937 5.759796 4.660294 3.423699 15 H 5.581473 5.430919 5.251597 4.615508 3.419619 16 H 5.904073 6.119926 6.253293 5.354691 3.904128 6 7 8 9 10 6 H .000000 7 C 4.657750 .000000 8 C 2.626113 2.416265 .000000 9 C 3.169658 2.421130 2.425406 .000000 10 C 3.961050 1.395362 1.391373 2.794814 .000000 11 C 4.339129 1.393772 2.788220 1.394818 2.412736 12 H 2.549398 3.410984 1.100984 3.426709 2.158738 13 H 3.485283 3.417532 3.427762 1.101752 3.896512 14 H 4.711767 2.165325 2.161148 3.895067 1.100255 15 H 5.273617 2.165454 3.889185 2.160960 3.411794 16 H 5.738527 1.100121 3.412567 3.418199 2.166328 11 12 13 14 15 11 C .000000 12 H 3.889138 .000000 13 H 2.166161 4.342751 .000000 14 H 3.410260 2.482449 4.996753 .000000 15 H 1.100968 4.990093 2.486364 4.320307 .000000 16 H 2.167007 4.316179 4.324336 2.494258 2.497798 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 2.434195 .813521 1.134729 2 7 2.742088 .060871 .527866 3 1 2.772368 -.776225 1.092594 4 7 1.900208 -.158841 -.519432 5 6 .476624 -.056807 -.256001 6 1 2.120653 .523495 -1.236233 7 6 -2.289956 .056865 .186236 8 6 -.179923 1.183530 -.155414 9 6 -.270414 -1.240075 -.131990 10 6 -1.553188 1.235354 .062252 11 6 -1.646433 -1.175454 .086899 12 1 .389381 2.120077 -.259991 13 1 .226965 -2.219428 -.217649 14 1 -2.059573 2.209325 .136512 15 1 -2.224927 -2.107602 .179499 16 1 -3.375385 .102149 .359612 ---------------------------------------------------------- Rotational constants (GHZ): 4.8167440 1.4983414 1.2191187 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.4840397338 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 362.809318 Diff= 3.19D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 43.990614 Diff=-3.19D+01 RMSDP= 1.18D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 23.341991 Diff=-2.06D+00 RMSDP= 5.37D-03. It= 4 PL= 7.19D-03 DiagD=F ESCF= 20.416932 Diff=-2.93D-01 RMSDP= 6.83D-04. It= 5 PL= 4.13D-03 DiagD=F ESCF= 21.227759 Diff= 8.11D-02 RMSDP= 3.70D-04. It= 6 PL= 2.44D-03 DiagD=F ESCF= 21.215243 Diff=-1.25D-03 RMSDP= 5.09D-04. It= 7 PL= 1.50D-04 DiagD=F ESCF= 21.200438 Diff=-1.48D-03 RMSDP= 2.64D-05. It= 8 PL= 9.25D-05 DiagD=F ESCF= 21.208883 Diff= 8.44D-04 RMSDP= 1.30D-05. It= 9 PL= 6.31D-05 DiagD=F ESCF= 21.208866 Diff=-1.61D-06 RMSDP= 1.52D-05. It= 10 PL= 1.71D-05 DiagD=F ESCF= 21.208853 Diff=-1.39D-06 RMSDP= 1.39D-06. It= 11 PL= 9.81D-06 DiagD=F ESCF= 21.208859 Diff= 6.92D-07 RMSDP= 7.86D-07. Energy= .077942639501 NIter= 12. Dipole moment= -.722089 .325697 .457684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000364962 -.000041444 -.000238199 2 7 .001292535 -.005789019 -.003255824 3 1 .000512653 -.000161813 .001333048 4 7 -.001187742 .004657960 .002085154 5 6 .000020205 .000938861 .000442723 6 1 -.001718914 -.000926667 .000272989 7 6 -.000114583 -.000208534 .000062869 8 6 -.000670054 .000023320 -.000847849 9 6 .001131179 .001440200 .000539875 10 6 .000526883 .000833907 -.000058788 11 6 -.000002064 -.000481945 .000305982 12 1 .000119134 -.000001690 -.000226882 13 1 .000124427 .000203951 -.000309205 14 1 -.000053787 -.000076874 .000040374 15 1 -.000261853 -.000173405 -.000329509 16 1 -.000082983 -.000236809 .000183244 ------------------------------------------------------------------- Cartesian Forces: Max .005789019 RMS .001347617 Internal Forces: Max .006679075 RMS .000951380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 Trust test= 1.21D+00 RLast= 2.85D-01 DXMaxT set to 8.49D-01 Eigenvalues --- .00378 .01447 .01909 .02001 .02040 Eigenvalues --- .02045 .02104 .02116 .02186 .02189 Eigenvalues --- .02230 .03763 .05940 .12971 .15831 Eigenvalues --- .15999 .16000 .16000 .16003 .16047 Eigenvalues --- .17890 .21959 .22002 .23427 .24490 Eigenvalues --- .25013 .35139 .35314 .35318 .35352 Eigenvalues --- .35393 .35621 .35794 .36268 .41319 Eigenvalues --- .41986 .44187 .45196 .45915 .47526 Eigenvalues --- .49490 .629431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.62655811D-04. Quartic linear search produced a step of .10479. Iteration 1 RMS(Cart)= .03725917 RMS(Int)= .00203681 Iteration 2 RMS(Cart)= .00200550 RMS(Int)= .00019741 Iteration 3 RMS(Cart)= .00023120 RMS(Int)= .00003401 Iteration 4 RMS(Cart)= .00002734 RMS(Int)= .00002043 Iteration 5 RMS(Cart)= .00000318 RMS(Int)= .00002025 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91745 .00033 .00075 .00052 .00128 1.91873 R2 1.90906 .00116 .00110 .00353 .00463 1.91369 R3 2.57299 .00668 -.00097 .01528 .01431 2.58730 R4 2.74264 .00231 -.00125 .00482 .00357 2.74621 R5 1.91598 .00159 .00152 .00578 .00730 1.92328 R6 2.65882 .00127 -.00050 .00309 .00259 2.66141 R7 2.65476 .00131 -.00005 .00357 .00352 2.65828 R8 2.63685 -.00028 -.00002 -.00082 -.00084 2.63601 R9 2.62931 .00054 .00007 .00174 .00181 2.63113 R10 2.63385 -.00032 .00050 -.00039 .00011 2.63396 R11 2.63582 -.00090 .00062 -.00188 -.00126 2.63456 R12 2.08056 .00007 -.00032 .00017 -.00015 2.08040 R13 2.08201 -.00033 -.00017 -.00095 -.00112 2.08089 R14 2.07918 -.00005 -.00019 -.00011 -.00030 2.07888 R15 2.08053 -.00045 -.00018 -.00140 -.00158 2.07895 R16 2.07893 -.00029 -.00026 -.00100 -.00126 2.07767 A1 1.86440 .00031 .00053 .00184 .00226 1.86665 A2 1.97372 .00045 -.00200 -.00142 -.00348 1.97025 A3 1.89105 -.00075 -.00255 -.01191 -.01451 1.87653 A4 2.04377 .00144 -.00214 .00598 .00382 2.04759 A5 1.87629 -.00068 -.00059 -.00327 -.00391 1.87238 A6 1.86949 .00032 -.00050 .00743 .00691 1.87640 A7 2.13254 .00008 -.00029 .00011 -.00018 2.13235 A8 2.06963 .00041 -.00009 .00121 .00112 2.07074 A9 2.08067 -.00050 .00035 -.00126 -.00091 2.07976 A10 2.09969 -.00025 .00000 -.00073 -.00073 2.09897 A11 2.09854 .00001 .00008 .00018 .00026 2.09880 A12 2.09049 .00036 -.00006 .00096 .00090 2.09139 A13 2.09373 .00014 -.00022 .00052 .00029 2.09402 A14 2.10324 .00025 -.00015 .00033 .00018 2.10341 A15 2.09649 .00030 -.00004 .00150 .00147 2.09795 A16 2.08694 -.00005 .00003 -.00075 -.00071 2.08623 A17 2.09646 .00011 .00004 .00117 .00121 2.09766 A18 2.09294 -.00025 .00018 -.00167 -.00148 2.09146 A19 2.09281 .00008 .00009 .00069 .00078 2.09359 A20 2.09184 -.00009 -.00016 -.00088 -.00104 2.09080 A21 2.09438 -.00020 -.00004 -.00083 -.00087 2.09351 A22 2.08556 -.00005 .00020 .00050 .00069 2.08626 A23 2.09462 -.00007 -.00001 .00022 .00021 2.09483 A24 2.09806 -.00029 .00007 -.00118 -.00110 2.09696 D1 -.67964 -.00008 .01692 .10154 .11841 -.56123 D2 1.38364 .00008 .01455 .09508 .10968 1.49332 D3 1.42401 .00077 .01430 .11269 .12694 1.55095 D4 -2.79590 .00094 .01194 .10623 .11821 -2.67768 D5 1.36852 .00027 .00026 .01426 .01453 1.38306 D6 -.73870 -.00005 .00291 .00878 .01167 -.72703 D7 -1.80168 .00033 -.00087 .01638 .01553 -1.78615 D8 2.37429 .00001 .00179 .01090 .01267 2.38696 D9 -3.17209 .00003 -.00144 -.00110 -.00253 -3.17463 D10 -.00172 -.00005 -.00030 -.00327 -.00356 -.00529 D11 -.01847 -.00004 -.00131 -.00413 -.00544 -.02391 D12 -3.13128 -.00012 -.00017 -.00630 -.00647 -3.13775 D13 3.17036 -.00003 .00141 .00055 .00196 3.17232 D14 .00103 .00004 .00031 .00263 .00294 .00397 D15 .01778 .00002 .00109 .00273 .00382 .02160 D16 3.13164 .00009 -.00001 .00481 .00479 3.13643 D17 -.00371 .00004 -.00007 .00171 .00164 -.00207 D18 3.14019 .00001 -.00017 .00023 .00006 3.14025 D19 -3.14562 .00004 .00005 .00208 .00214 -3.14348 D20 -.00172 .00001 -.00004 .00060 .00056 -.00116 D21 .00307 .00001 .00018 .00111 .00129 .00436 D22 3.13270 .00008 .00005 .00414 .00419 3.13689 D23 3.14498 .00001 .00005 .00074 .00080 3.14578 D24 -.00858 .00008 -.00008 .00377 .00370 -.00488 D25 .00304 -.00005 .00008 -.00236 -.00228 .00076 D26 -3.14087 -.00002 .00018 -.00087 -.00069 -3.14156 D27 3.14654 -.00003 -.00005 -.00168 -.00173 3.14481 D28 .00263 -.00001 .00005 -.00019 -.00014 .00249 D29 -.00171 .00001 -.00021 .00017 -.00004 -.00174 D30 -3.13234 -.00004 .00012 -.00202 -.00190 -3.13424 D31 3.13799 .00000 -.00008 -.00051 -.00058 3.13740 D32 .00736 -.00006 .00025 -.00270 -.00245 .00491 Item Value Threshold Converged? Maximum Force .006679 .000450 NO RMS Force .000951 .000300 NO Maximum Displacement .189199 .001800 NO RMS Displacement .037365 .001200 NO Predicted change in Energy=-1.773981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .088705 -2.680012 -.708944 2 7 -.289553 -2.777054 .228306 3 1 .489579 -2.984118 .841169 4 7 -.879993 -1.629563 .685674 5 6 -.323699 -.366350 .231015 6 1 -1.855679 -1.655958 .397292 7 6 .729889 2.114140 -.546459 8 6 -.613016 .166279 -1.040233 9 6 .504312 .359786 1.106192 10 6 -.089506 1.399244 -1.420135 11 6 1.023067 1.592445 .712367 12 1 -1.261983 -.385777 -1.737415 13 1 .737568 -.038509 2.105942 14 1 -.323693 1.809878 -2.413487 15 1 1.666611 2.155977 1.404158 16 1 1.142295 3.086820 -.850786 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.015349 .000000 3 H 1.629733 1.012681 .000000 4 N 1.996691 1.369139 1.932543 .000000 5 C 2.531132 2.410948 2.808277 1.453232 .000000 6 H 2.460299 1.933433 2.731532 1.017755 2.009403 7 C 4.839567 5.056017 5.289187 4.257368 2.804879 8 C 2.950176 3.221340 3.831500 2.505011 1.408358 9 C 3.564803 3.352711 3.354422 2.459806 1.406702 10 C 4.144621 4.494313 4.966155 3.772661 2.428676 11 C 4.598591 4.588007 4.609352 3.742149 2.425357 12 H 2.854054 3.244671 4.058133 2.750324 2.180705 13 H 3.914351 3.475647 3.215239 2.676774 2.179247 14 H 4.820233 5.293409 5.851204 4.663048 3.424815 15 H 5.508336 5.435439 5.303106 4.618627 3.420487 16 H 5.864002 6.131856 6.336011 5.356737 3.904333 6 7 8 9 10 6 H .000000 7 C 4.667920 .000000 8 C 2.632725 2.416892 .000000 9 C 3.183602 2.420723 2.427552 .000000 10 C 3.969468 1.394917 1.392333 2.795607 .000000 11 C 4.351847 1.393831 2.789682 1.394149 2.413029 12 H 2.553980 3.411087 1.100903 3.429543 2.159090 13 H 3.501508 3.416019 3.429932 1.101157 3.896717 14 H 4.717996 2.165272 2.161238 3.895702 1.100096 15 H 5.286885 2.164280 3.889813 2.160098 3.410751 16 H 5.747999 1.099454 3.412706 3.416650 2.165503 11 12 13 14 15 11 C .000000 12 H 3.890533 .000000 13 H 2.164155 4.346285 .000000 14 H 3.410572 2.481605 4.996803 .000000 15 H 1.100133 4.990657 2.484228 4.319202 .000000 16 H 2.165831 4.315738 4.321311 2.494341 2.495226 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.388176 -.727540 1.207563 2 7 -2.751318 -.064464 .529779 3 1 -2.859128 .820193 1.010696 4 7 -1.900842 .140026 -.523509 5 6 -.475187 .048240 -.257111 6 1 -2.125221 -.554783 -1.232536 7 6 2.292932 -.046324 .185515 8 6 .189771 -1.188688 -.150770 9 6 .265909 1.237616 -.134754 10 6 1.564446 -1.229925 .066393 11 6 1.641634 1.181804 .084141 12 1 -.372818 -2.130039 -.247413 13 1 -.236040 2.214007 -.219937 14 1 2.076670 -2.200374 .144283 15 1 2.214695 2.116514 .174750 16 1 3.378108 -.083249 .358225 ---------------------------------------------------------- Rotational constants (GHZ): 4.8143555 1.4915965 1.2148880 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.2312879292 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 1.05D+00 DiagD=T ESCF= 2280.421731 Diff= 2.24D+02 RMSDP= 2.29D-01. It= 2 PL= 2.35D-01 DiagD=T ESCF= 580.934164 Diff=-1.70D+02 RMSDP= 7.44D-02. It= 3 PL= 2.20D-01 DiagD=T ESCF= 138.476274 Diff=-4.42D+01 RMSDP= 5.55D-02. It= 4 PL= 6.72D-02 DiagD=T ESCF= -56.997258 Diff=-1.95D+01 RMSDP= 1.09D-02. It= 5 PL= 7.01D-02 DiagD=F ESCF= 23.062854 Diff= 8.01D+00 RMSDP= 3.53D-03. It= 6 PL= 5.22D-02 DiagD=F ESCF= 21.816489 Diff=-1.25D-01 RMSDP= 8.59D-03. It= 7 PL= 5.77D-02 DiagD=F ESCF= 17.572134 Diff=-4.24D-01 RMSDP= 2.47D-03. It= 8 PL= 1.47D-02 DiagD=F ESCF= 21.213491 Diff= 3.64D-01 RMSDP= 1.10D-03. It= 9 PL= 3.11D-03 DiagD=F ESCF= 21.176782 Diff=-3.67D-03 RMSDP= 4.85D-04. It= 10 PL= 8.31D-04 DiagD=F ESCF= 21.158830 Diff=-1.80D-03 RMSDP= 1.18D-04. It= 11 PL= 5.59D-04 DiagD=F ESCF= 21.161499 Diff= 2.67D-04 RMSDP= 7.16D-05. It= 12 PL= 3.25D-04 DiagD=F ESCF= 21.161035 Diff=-4.64D-05 RMSDP= 1.05D-04. It= 13 PL= 7.90D-05 DiagD=F ESCF= 21.160435 Diff=-6.00D-05 RMSDP= 5.47D-06. It= 14 PL= 6.93D-05 DiagD=F ESCF= 21.160783 Diff= 3.48D-05 RMSDP= 3.80D-06. It= 15 PL= 4.03D-05 DiagD=F ESCF= 21.160781 Diff=-1.34D-07 RMSDP= 5.43D-06. It= 16 PL= 2.30D-06 DiagD=F ESCF= 21.160780 Diff=-1.68D-07 RMSDP= 3.02D-07. Energy= .077765949607 NIter= 17. Dipole moment= .707621 -.257674 .462776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000274672 -.000181141 .001019440 2 7 .000152453 .001555225 -.000305574 3 1 -.000409882 -.000176709 -.000427356 4 7 -.000554634 .001640663 -.001017304 5 6 -.000434395 -.001426148 .000281355 6 1 .002001470 -.000371417 .000128787 7 6 -.000139323 -.000375133 -.000032711 8 6 .000100139 -.000071942 .000773409 9 6 -.000187130 -.000042105 -.000668763 10 6 .000068002 -.000163409 .000339396 11 6 -.000388774 -.000557031 -.000125517 12 1 .000012611 -.000038050 .000017311 13 1 -.000050001 -.000065472 -.000031158 14 1 -.000051086 -.000013050 -.000036485 15 1 .000086331 .000075561 .000086141 16 1 .000068891 .000210158 -.000000971 ------------------------------------------------------------------- Cartesian Forces: Max .002001470 RMS .000586777 Internal Forces: Max .002682624 RMS .000495948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 Trust test= 9.96D-01 RLast= 2.40D-01 DXMaxT set to 8.49D-01 Eigenvalues --- .00297 .01437 .01909 .02001 .02040 Eigenvalues --- .02045 .02102 .02117 .02186 .02189 Eigenvalues --- .02229 .03771 .06100 .12877 .15839 Eigenvalues --- .15995 .16000 .16000 .16003 .16057 Eigenvalues --- .18483 .21960 .22005 .23455 .24498 Eigenvalues --- .25013 .35192 .35315 .35318 .35352 Eigenvalues --- .35403 .35556 .35899 .39025 .41598 Eigenvalues --- .43044 .44706 .45436 .45915 .48087 Eigenvalues --- .49967 .688441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.95484451D-05. Quartic linear search produced a step of -.03766. Iteration 1 RMS(Cart)= .01494986 RMS(Int)= .00028187 Iteration 2 RMS(Cart)= .00027523 RMS(Int)= .00001006 Iteration 3 RMS(Cart)= .00001178 RMS(Int)= .00000230 Iteration 4 RMS(Cart)= .00000050 RMS(Int)= .00000225 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91873 -.00106 -.00005 -.00269 -.00274 1.91599 R2 1.91369 -.00054 -.00017 -.00028 -.00045 1.91324 R3 2.58730 -.00133 -.00054 .00037 -.00017 2.58713 R4 2.74621 -.00268 -.00013 -.00527 -.00541 2.74080 R5 1.92328 -.00195 -.00027 -.00350 -.00377 1.91951 R6 2.66141 -.00095 -.00010 -.00158 -.00168 2.65973 R7 2.65828 -.00094 -.00013 -.00120 -.00133 2.65695 R8 2.63601 -.00029 .00003 -.00082 -.00079 2.63522 R9 2.63113 -.00035 -.00007 -.00022 -.00029 2.63084 R10 2.63396 -.00019 .00000 -.00026 -.00027 2.63369 R11 2.63456 -.00058 .00005 -.00166 -.00161 2.63295 R12 2.08040 .00000 .00001 -.00005 -.00004 2.08036 R13 2.08089 -.00002 .00004 -.00031 -.00027 2.08062 R14 2.07888 .00004 .00001 .00005 .00006 2.07894 R15 2.07895 .00014 .00006 .00002 .00008 2.07903 R16 2.07767 .00021 .00005 .00028 .00032 2.07799 A1 1.86665 -.00018 -.00008 .00099 .00090 1.86755 A2 1.97025 .00013 .00013 .00092 .00106 1.97131 A3 1.87653 .00046 .00055 .00002 .00057 1.87710 A4 2.04759 -.00031 -.00014 -.00127 -.00142 2.04617 A5 1.87238 -.00032 .00015 -.00578 -.00564 1.86674 A6 1.87640 .00020 -.00026 .00046 .00018 1.87658 A7 2.13235 -.00019 .00001 -.00073 -.00073 2.13163 A8 2.07074 -.00008 -.00004 .00006 .00002 2.07076 A9 2.07976 .00027 .00003 .00066 .00069 2.08046 A10 2.09897 -.00002 .00003 -.00039 -.00036 2.09860 A11 2.09880 -.00008 -.00001 -.00009 -.00010 2.09870 A12 2.09139 -.00014 -.00003 -.00013 -.00016 2.09123 A13 2.09402 -.00001 -.00001 -.00013 -.00014 2.09389 A14 2.10341 -.00002 -.00001 .00007 .00006 2.10348 A15 2.09795 -.00003 -.00006 .00021 .00016 2.09811 A16 2.08623 .00005 .00003 .00018 .00021 2.08644 A17 2.09766 -.00009 -.00005 -.00016 -.00021 2.09746 A18 2.09146 .00009 .00006 .00029 .00035 2.09181 A19 2.09359 .00009 -.00003 .00062 .00059 2.09418 A20 2.09080 -.00001 .00004 -.00054 -.00050 2.09030 A21 2.09351 .00000 .00003 -.00030 -.00026 2.09325 A22 2.08626 .00001 -.00003 .00023 .00020 2.08646 A23 2.09483 .00012 -.00001 .00054 .00053 2.09536 A24 2.09696 .00002 .00004 -.00041 -.00037 2.09660 D1 -.56123 .00011 -.00446 .04327 .03880 -.52242 D2 1.49332 .00026 -.00413 .04503 .04090 1.53422 D3 1.55095 -.00009 -.00478 .03845 .03367 1.58462 D4 -2.67768 .00006 -.00445 .04021 .03576 -2.64192 D5 1.38306 -.00006 -.00055 .01120 .01065 1.39370 D6 -.72703 .00041 -.00044 .01929 .01885 -.70818 D7 -1.78615 -.00007 -.00058 .01064 .01006 -1.77609 D8 2.38696 .00040 -.00048 .01873 .01826 2.40521 D9 -3.17463 -.00002 .00010 -.00170 -.00160 -3.17623 D10 -.00529 .00000 .00013 -.00113 -.00099 -.00628 D11 -.02391 -.00002 .00020 -.00242 -.00222 -.02613 D12 -3.13775 .00000 .00024 -.00186 -.00161 -3.13937 D13 3.17232 .00002 -.00007 .00127 .00120 3.17353 D14 .00397 .00000 -.00011 .00072 .00060 .00458 D15 .02160 .00001 -.00014 .00171 .00156 .02317 D16 3.13643 -.00001 -.00018 .00115 .00097 3.13740 D17 -.00207 -.00001 -.00006 .00020 .00013 -.00194 D18 3.14025 .00002 .00000 .00091 .00091 3.14115 D19 -3.14348 -.00002 -.00008 -.00009 -.00017 -3.14365 D20 -.00116 .00001 -.00002 .00062 .00060 -.00056 D21 .00436 .00001 -.00005 .00068 .00063 .00499 D22 3.13689 .00000 -.00016 .00140 .00124 3.13813 D23 3.14578 .00002 -.00003 .00096 .00093 3.14671 D24 -.00488 .00001 -.00014 .00168 .00155 -.00333 D25 .00076 .00000 .00009 -.00061 -.00053 .00023 D26 -3.14156 -.00003 .00003 -.00132 -.00130 -3.14286 D27 3.14481 .00001 .00007 -.00015 -.00008 3.14473 D28 .00249 -.00002 .00001 -.00086 -.00085 .00164 D29 -.00174 .00000 .00000 .00015 .00015 -.00159 D30 -3.13424 .00001 .00007 -.00028 -.00020 -3.13444 D31 3.13740 .00000 .00002 -.00031 -.00029 3.13711 D32 .00491 .00000 .00009 -.00074 -.00065 .00426 Item Value Threshold Converged? Maximum Force .002683 .000450 NO RMS Force .000496 .000300 NO Maximum Displacement .071907 .001800 NO RMS Displacement .014926 .001200 NO Predicted change in Energy=-2.986270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .128776 -2.667515 -.686795 2 7 -.285545 -2.773845 .232459 3 1 .466136 -3.001054 .871514 4 7 -.880329 -1.627088 .685759 5 6 -.323425 -.366780 .232928 6 1 -1.850358 -1.658057 .386009 7 6 .730554 2.112884 -.541705 8 6 -.616614 .168618 -1.035282 9 6 .508973 .354941 1.106465 10 6 -.093039 1.401788 -1.413865 11 6 1.027982 1.587036 .714237 12 1 -1.268172 -.381365 -1.731650 13 1 .745612 -.046986 2.103807 14 1 -.331204 1.815161 -2.405168 15 1 1.675139 2.147802 1.404969 16 1 1.142731 3.086446 -.844134 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013901 .000000 3 H 1.628922 1.012443 .000000 4 N 1.996167 1.369050 1.932680 .000000 5 C 2.518682 2.407363 2.823225 1.450371 .000000 6 H 2.467161 1.928004 2.721305 1.015759 2.005581 7 C 4.820312 5.050931 5.312199 4.253117 2.803509 8 C 2.953084 3.221004 3.854224 2.501218 1.407469 9 C 3.534907 3.344315 3.364481 2.456744 1.405999 10 C 4.139694 4.492589 4.992059 3.768600 2.427517 11 C 4.568662 4.579819 4.625038 3.738055 2.423913 12 H 2.875703 3.247651 4.080081 2.747020 2.179983 13 H 3.877514 3.464244 3.212968 2.674185 2.178370 14 H 4.822735 5.293216 5.879483 4.658803 3.423518 15 H 5.473024 5.426017 5.315729 4.614919 3.419219 16 H 5.844735 6.127155 6.360730 5.352640 3.903133 6 7 8 9 10 6 H .000000 7 C 4.662806 .000000 8 C 2.622772 2.416330 .000000 9 C 3.183969 2.419902 2.426673 .000000 10 C 3.961107 1.394499 1.392180 2.794704 .000000 11 C 4.350081 1.393689 2.788804 1.393295 2.412431 12 H 2.540347 3.410595 1.100880 3.428598 2.159065 13 H 3.505060 3.415260 3.428707 1.101015 3.895677 14 H 4.707625 2.165287 2.160821 3.894831 1.100128 15 H 5.286963 2.164024 3.888975 2.159491 3.410105 16 H 5.743008 1.099625 3.412558 3.415788 2.165593 11 12 13 14 15 11 C .000000 12 H 3.889639 .000000 13 H 2.163485 4.344867 .000000 14 H 3.410296 2.481181 4.995797 .000000 15 H 1.100173 4.989804 2.483846 4.318936 .000000 16 H 2.165622 4.315768 4.320470 2.495091 2.494589 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.368617 -.688293 1.233405 2 7 -2.747374 -.063039 .530841 3 1 -2.887592 .834460 .977914 4 7 -1.898090 .130116 -.525428 5 6 -.475282 .043895 -.257549 6 1 -2.122116 -.577461 -1.218908 7 6 2.291690 -.041099 .185511 8 6 .192501 -1.190254 -.148409 9 6 .261331 1.235417 -.137097 10 6 1.567166 -1.226864 .068666 11 6 1.636336 1.184538 .082093 12 1 -.367571 -2.133371 -.242139 13 1 -.244132 2.209703 -.223749 14 1 2.081963 -2.195877 .147909 15 1 2.206543 2.121200 .171026 16 1 3.377315 -.073691 .357360 ---------------------------------------------------------- Rotational constants (GHZ): 4.8183683 1.4942199 1.2169278 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.3440057638 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 360.112945 Diff= 3.17D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 43.495246 Diff=-3.17D+01 RMSDP= 1.16D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 23.171762 Diff=-2.03D+00 RMSDP= 5.21D-03. It= 4 PL= 6.83D-03 DiagD=F ESCF= 20.380042 Diff=-2.79D-01 RMSDP= 6.16D-04. It= 5 PL= 3.85D-03 DiagD=F ESCF= 21.167312 Diff= 7.87D-02 RMSDP= 3.31D-04. It= 6 PL= 2.23D-03 DiagD=F ESCF= 21.157350 Diff=-9.96D-04 RMSDP= 4.46D-04. It= 7 PL= 1.44D-04 DiagD=F ESCF= 21.145910 Diff=-1.14D-03 RMSDP= 2.25D-05. It= 8 PL= 8.37D-05 DiagD=F ESCF= 21.152258 Diff= 6.35D-04 RMSDP= 1.12D-05. It= 9 PL= 5.73D-05 DiagD=F ESCF= 21.152247 Diff=-1.17D-06 RMSDP= 1.31D-05. It= 10 PL= 1.60D-05 DiagD=F ESCF= 21.152236 Diff=-1.03D-06 RMSDP= 1.27D-06. It= 11 PL= 9.26D-06 DiagD=F ESCF= 21.152241 Diff= 5.03D-07 RMSDP= 7.12D-07. Energy= .077734567960 NIter= 12. Dipole moment= .701006 -.231496 .467535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000023324 -.000073214 .000185722 2 7 .000514475 -.000117316 .000426680 3 1 -.000188834 -.000018009 -.000326864 4 7 -.000630854 -.000094914 -.000362256 5 6 -.000001394 -.000375689 .000184505 6 1 .000042932 -.000083207 .000047782 7 6 .000033887 .000148176 -.000136069 8 6 -.000105512 .000281565 -.000174501 9 6 .000268993 -.000020621 .000131617 10 6 -.000093793 .000019349 -.000147276 11 6 .000104359 .000199532 .000052132 12 1 -.000061320 -.000013813 -.000045265 13 1 -.000008235 -.000063731 .000134929 14 1 -.000003172 .000022767 -.000037813 15 1 .000106569 .000087338 .000089767 16 1 .000045223 .000101786 -.000023089 ------------------------------------------------------------------- Cartesian Forces: Max .000630854 RMS .000192317 Internal Forces: Max .000512097 RMS .000157686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 6 Trust test= 1.05D+00 RLast= 8.14D-02 DXMaxT set to 8.49D-01 Eigenvalues --- .00243 .01313 .01912 .02002 .02040 Eigenvalues --- .02045 .02106 .02116 .02186 .02189 Eigenvalues --- .02232 .04150 .06064 .12898 .15868 Eigenvalues --- .15986 .16000 .16000 .16005 .16059 Eigenvalues --- .18521 .21960 .22005 .23533 .24571 Eigenvalues --- .25015 .35189 .35316 .35320 .35352 Eigenvalues --- .35409 .35560 .36092 .38081 .41319 Eigenvalues --- .42675 .44882 .45430 .45915 .47984 Eigenvalues --- .53923 .755081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79902264D-05. Quartic linear search produced a step of .04180. Iteration 1 RMS(Cart)= .01307230 RMS(Int)= .00011707 Iteration 2 RMS(Cart)= .00012677 RMS(Int)= .00000209 Iteration 3 RMS(Cart)= .00000287 RMS(Int)= .00000064 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91599 -.00019 -.00011 -.00122 -.00133 1.91466 R2 1.91324 -.00034 -.00002 -.00089 -.00091 1.91233 R3 2.58713 .00021 -.00001 .00013 .00013 2.58726 R4 2.74080 .00044 -.00023 -.00060 -.00083 2.73997 R5 1.91951 -.00005 -.00016 -.00070 -.00086 1.91865 R6 2.65973 .00048 -.00007 .00058 .00051 2.66024 R7 2.65695 .00051 -.00006 .00094 .00088 2.65783 R8 2.63522 .00020 -.00003 .00018 .00015 2.63537 R9 2.63084 .00019 -.00001 .00041 .00040 2.63124 R10 2.63369 .00028 -.00001 .00073 .00071 2.63440 R11 2.63295 .00045 -.00007 .00080 .00073 2.63368 R12 2.08036 .00007 .00000 .00014 .00014 2.08050 R13 2.08062 .00014 -.00001 .00033 .00032 2.08094 R14 2.07894 .00004 .00000 .00012 .00013 2.07907 R15 2.07903 .00016 .00000 .00046 .00047 2.07949 R16 2.07799 .00011 .00001 .00036 .00037 2.07836 A1 1.86755 -.00013 .00004 -.00028 -.00024 1.86731 A2 1.97131 .00007 .00004 .00003 .00008 1.97138 A3 1.87710 .00022 .00002 .00038 .00041 1.87751 A4 2.04617 .00021 -.00006 .00090 .00084 2.04701 A5 1.86674 .00004 -.00024 .00053 .00029 1.86703 A6 1.87658 .00003 .00001 .00240 .00240 1.87899 A7 2.13163 .00013 -.00003 .00025 .00022 2.13184 A8 2.07076 .00010 .00000 .00036 .00036 2.07112 A9 2.08046 -.00023 .00003 -.00066 -.00063 2.07983 A10 2.09860 .00014 -.00002 .00047 .00045 2.09905 A11 2.09870 .00006 .00000 .00016 .00015 2.09886 A12 2.09123 -.00001 -.00001 -.00022 -.00023 2.09100 A13 2.09389 .00005 -.00001 .00023 .00022 2.09411 A14 2.10348 .00001 .00000 .00003 .00003 2.10351 A15 2.09811 -.00005 .00001 -.00015 -.00014 2.09797 A16 2.08644 -.00008 .00001 -.00032 -.00032 2.08612 A17 2.09746 -.00005 -.00001 -.00037 -.00038 2.09708 A18 2.09181 .00001 .00001 .00014 .00015 2.09196 A19 2.09418 -.00004 .00002 .00007 .00010 2.09428 A20 2.09030 -.00002 -.00002 -.00023 -.00025 2.09005 A21 2.09325 -.00002 -.00001 -.00022 -.00023 2.09302 A22 2.08646 .00001 .00001 .00019 .00020 2.08666 A23 2.09536 .00002 .00002 .00028 .00030 2.09566 A24 2.09660 .00000 -.00002 -.00006 -.00008 2.09652 D1 -.52242 -.00013 .00162 .01339 .01501 -.50741 D2 1.53422 -.00010 .00171 .01332 .01503 1.54924 D3 1.58462 .00009 .00141 .01753 .01894 1.60356 D4 -2.64192 .00011 .00149 .01745 .01895 -2.62297 D5 1.39370 .00032 .00045 .02078 .02122 1.41493 D6 -.70818 .00010 .00079 .01760 .01839 -.68979 D7 -1.77609 .00028 .00042 .01867 .01909 -1.75700 D8 2.40521 .00006 .00076 .01550 .01626 2.42147 D9 -3.17623 -.00002 -.00007 -.00222 -.00229 -3.17852 D10 -.00628 .00000 -.00004 -.00012 -.00016 -.00645 D11 -.02613 .00000 -.00009 -.00157 -.00167 -.02779 D12 -3.13937 .00002 -.00007 .00053 .00046 -3.13891 D13 3.17353 .00002 .00005 .00187 .00192 3.17545 D14 .00458 -.00001 .00003 -.00016 -.00013 .00444 D15 .02317 .00000 .00007 .00121 .00128 .02444 D16 3.13740 -.00002 .00004 -.00082 -.00078 3.13663 D17 -.00194 -.00001 .00001 -.00045 -.00045 -.00239 D18 3.14115 .00000 .00004 .00009 .00012 3.14128 D19 -3.14365 -.00001 -.00001 -.00042 -.00043 -3.14408 D20 -.00056 .00000 .00003 .00012 .00014 -.00042 D21 .00499 .00000 .00003 .00043 .00046 .00545 D22 3.13813 -.00001 .00005 -.00021 -.00016 3.13798 D23 3.14671 .00000 .00004 .00040 .00044 3.14715 D24 -.00333 -.00001 .00006 -.00024 -.00018 -.00351 D25 .00023 .00001 -.00002 .00017 .00015 .00038 D26 -3.14286 .00000 -.00005 -.00037 -.00042 -3.14328 D27 3.14473 .00000 .00000 .00016 .00015 3.14488 D28 .00164 .00000 -.00004 -.00038 -.00042 .00122 D29 -.00159 .00000 .00001 .00013 .00014 -.00145 D30 -3.13444 .00002 -.00001 .00079 .00078 -3.13366 D31 3.13711 .00000 -.00001 .00015 .00013 3.13725 D32 .00426 .00002 -.00003 .00080 .00078 .00503 Item Value Threshold Converged? Maximum Force .000512 .000450 NO RMS Force .000158 .000300 YES Maximum Displacement .053822 .001800 NO RMS Displacement .013067 .001200 NO Predicted change in Energy=-9.020907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .158049 -2.668804 -.666473 2 7 -.280566 -2.775208 .240645 3 1 .452998 -3.005564 .898586 4 7 -.884220 -1.627474 .679723 5 6 -.324838 -.367986 .229072 6 1 -1.850481 -1.663662 .370082 7 6 .731028 2.113786 -.540288 8 6 -.621537 .173386 -1.036080 9 6 .512331 .349392 1.102376 10 6 -.097360 1.407398 -1.411861 11 6 1.032266 1.582386 .712825 12 1 -1.276973 -.372402 -1.732227 13 1 .751325 -.056656 2.097671 14 1 -.339016 1.824971 -2.400630 15 1 1.683206 2.139594 1.403273 16 1 1.143659 3.088119 -.840317 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013196 .000000 3 H 1.627824 1.011962 .000000 4 N 1.995729 1.369117 1.932663 .000000 5 C 2.515738 2.407657 2.830211 1.449932 .000000 6 H 2.473650 1.927931 2.717725 1.015306 2.006550 7 C 4.818443 5.053260 5.324979 4.253760 2.804632 8 C 2.970254 3.231176 3.873407 2.501216 1.407737 9 C 3.516226 3.336824 3.361663 2.457028 1.406465 10 C 4.151657 4.500948 5.011516 3.768861 2.428249 11 C 4.554045 4.575490 4.628103 3.738611 2.424810 12 H 2.910082 3.264740 4.104573 2.747174 2.180200 13 H 3.849128 3.450199 3.197322 2.674519 2.178696 14 H 4.842353 5.304847 5.903065 4.658883 3.424119 15 H 5.452581 5.418799 5.314205 4.615842 3.420373 16 H 5.843270 6.129885 6.374462 5.353468 3.904451 6 7 8 9 10 6 H .000000 7 C 4.664984 .000000 8 C 2.619607 2.416691 .000000 9 C 3.189282 2.420591 2.426856 .000000 10 C 3.959818 1.394579 1.392392 2.795082 .000000 11 C 4.354828 1.394067 2.789088 1.393684 2.412668 12 H 2.532976 3.410853 1.100954 3.428931 2.159122 13 H 3.512325 3.416147 3.429004 1.101184 3.896220 14 H 4.704459 2.165474 2.160913 3.895276 1.100195 15 H 5.293315 2.164426 3.889506 2.160165 3.410500 16 H 5.745377 1.099821 3.413196 3.416614 2.166013 11 12 13 14 15 11 C .000000 12 H 3.889995 .000000 13 H 2.164067 4.345320 .000000 14 H 3.410698 2.480922 4.996406 .000000 15 H 1.100419 4.990405 2.484775 4.319496 .000000 16 H 2.166077 4.316267 4.321493 2.495685 2.494896 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.364428 -.652416 1.255069 2 7 -2.748533 -.055766 .531855 3 1 -2.902128 .853272 .949138 4 7 -1.898163 .114083 -.527629 5 6 -.475765 .036418 -.257346 6 1 -2.122513 -.606969 -1.206303 7 6 2.292800 -.032822 .185618 8 6 .199067 -1.193830 -.144135 9 6 .255190 1.232375 -.141002 10 6 1.574194 -1.222642 .072549 11 6 1.630851 1.189354 .078226 12 1 -.355840 -2.140366 -.234950 13 1 -.255449 2.203793 -.231561 14 1 2.093849 -2.188912 .154462 15 1 2.196501 2.129353 .164044 16 1 3.378859 -.059089 .357057 ---------------------------------------------------------- Rotational constants (GHZ): 4.8192690 1.4929291 1.2161928 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.3114515389 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 360.167329 Diff= 3.17D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 43.479393 Diff=-3.17D+01 RMSDP= 1.16D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 23.162879 Diff=-2.03D+00 RMSDP= 5.20D-03. It= 4 PL= 6.80D-03 DiagD=F ESCF= 20.376542 Diff=-2.79D-01 RMSDP= 6.16D-04. It= 5 PL= 3.83D-03 DiagD=F ESCF= 21.163043 Diff= 7.87D-02 RMSDP= 3.32D-04. It= 6 PL= 2.22D-03 DiagD=F ESCF= 21.153052 Diff=-9.99D-04 RMSDP= 4.48D-04. It= 7 PL= 1.47D-04 DiagD=F ESCF= 21.141523 Diff=-1.15D-03 RMSDP= 2.24D-05. It= 8 PL= 8.34D-05 DiagD=F ESCF= 21.147911 Diff= 6.39D-04 RMSDP= 1.12D-05. It= 9 PL= 5.72D-05 DiagD=F ESCF= 21.147899 Diff=-1.17D-06 RMSDP= 1.32D-05. It= 10 PL= 1.60D-05 DiagD=F ESCF= 21.147889 Diff=-1.04D-06 RMSDP= 1.27D-06. It= 11 PL= 9.29D-06 DiagD=F ESCF= 21.147894 Diff= 5.06D-07 RMSDP= 7.08D-07. Energy= .077718589527 NIter= 12. Dipole moment= .694991 -.212857 .471733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000088159 -.000022500 -.000257381 2 7 .000114429 -.000246172 .000469814 3 1 .000089790 .000012741 -.000012493 4 7 -.000354058 .000002056 -.000032814 5 6 .000162563 .000102590 .000103100 6 1 -.000119669 -.000015523 -.000224169 7 6 .000003568 -.000055441 .000151923 8 6 -.000067594 .000299066 .000022680 9 6 .000258501 .000190727 -.000159869 10 6 -.000054254 -.000105063 .000054585 11 6 -.000088852 -.000099693 -.000105611 12 1 -.000020346 .000003436 -.000009610 13 1 -.000001060 .000019103 -.000006869 14 1 .000020740 .000003599 .000010761 15 1 -.000023802 -.000035916 -.000014698 16 1 -.000008116 -.000053009 .000010653 ------------------------------------------------------------------- Cartesian Forces: Max .000469814 RMS .000138301 Internal Forces: Max .000315322 RMS .000101741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 Trust test= 1.77D+00 RLast= 5.12D-02 DXMaxT set to 8.49D-01 Eigenvalues --- .00054 .00810 .01923 .02001 .02040 Eigenvalues --- .02056 .02104 .02120 .02188 .02193 Eigenvalues --- .02231 .04113 .06144 .13061 .15876 Eigenvalues --- .15996 .16000 .16003 .16015 .16133 Eigenvalues --- .18973 .21960 .22023 .23571 .24413 Eigenvalues --- .25015 .35299 .35317 .35350 .35405 Eigenvalues --- .35478 .35788 .36141 .41088 .42316 Eigenvalues --- .44427 .45214 .45830 .46638 .48551 Eigenvalues --- .73200 .827341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.45662279D-05. Quartic linear search produced a step of 2.82650. Iteration 1 RMS(Cart)= .11308886 RMS(Int)= .00800080 Iteration 2 RMS(Cart)= .00900105 RMS(Int)= .00099891 Iteration 3 RMS(Cart)= .00161551 RMS(Int)= .00029980 Iteration 4 RMS(Cart)= .00029756 RMS(Int)= .00005524 Iteration 5 RMS(Cart)= .00006136 RMS(Int)= .00002870 Iteration 6 RMS(Cart)= .00001220 RMS(Int)= .00002592 Iteration 7 RMS(Cart)= .00000260 RMS(Int)= .00002583 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91466 .00027 -.00376 -.00391 -.00768 1.90699 R2 1.91233 .00005 -.00257 -.00197 -.00454 1.90780 R3 2.58726 .00028 .00036 .00228 .00264 2.58990 R4 2.73997 .00029 -.00235 -.00631 -.00866 2.73132 R5 1.91865 .00018 -.00242 -.00368 -.00610 1.91256 R6 2.66024 .00005 .00143 .00018 .00161 2.66185 R7 2.65783 .00004 .00249 .00173 .00422 2.66206 R8 2.63537 -.00006 .00043 -.00083 -.00040 2.63497 R9 2.63124 -.00015 .00114 .00002 .00115 2.63239 R10 2.63440 -.00021 .00202 .00048 .00250 2.63690 R11 2.63368 -.00024 .00208 -.00110 .00097 2.63465 R12 2.08050 .00002 .00040 .00038 .00077 2.08128 R13 2.08094 -.00001 .00090 .00040 .00130 2.08223 R14 2.07907 -.00001 .00036 .00022 .00058 2.07964 R15 2.07949 -.00004 .00132 .00089 .00220 2.08170 R16 2.07836 -.00005 .00104 .00074 .00178 2.08014 A1 1.86731 -.00003 -.00068 -.00047 -.00116 1.86616 A2 1.97138 .00006 .00022 .00074 .00095 1.97233 A3 1.87751 .00002 .00115 -.00057 .00058 1.87809 A4 2.04701 .00020 .00237 .00392 .00623 2.05324 A5 1.86703 .00005 .00082 -.00119 -.00050 1.86653 A6 1.87899 -.00008 .00679 .00874 .01546 1.89445 A7 2.13184 .00004 .00061 .00015 .00072 2.13257 A8 2.07112 .00007 .00103 .00182 .00280 2.07393 A9 2.07983 -.00010 -.00179 -.00220 -.00401 2.07581 A10 2.09905 .00000 .00128 .00114 .00243 2.10148 A11 2.09886 .00000 .00043 .00038 .00081 2.09967 A12 2.09100 .00002 -.00065 -.00071 -.00136 2.08964 A13 2.09411 .00005 .00063 .00110 .00173 2.09584 A14 2.10351 .00003 .00009 .00029 .00038 2.10389 A15 2.09797 .00001 -.00040 -.00016 -.00056 2.09741 A16 2.08612 -.00001 -.00089 -.00100 -.00190 2.08423 A17 2.09708 -.00001 -.00107 -.00128 -.00235 2.09472 A18 2.09196 -.00004 .00043 .00017 .00059 2.09255 A19 2.09428 -.00002 .00028 .00061 .00089 2.09517 A20 2.09005 .00002 -.00071 -.00099 -.00170 2.08835 A21 2.09302 .00000 -.00065 -.00070 -.00135 2.09167 A22 2.08666 -.00003 .00056 .00040 .00096 2.08762 A23 2.09566 -.00001 .00086 .00142 .00228 2.09794 A24 2.09652 -.00001 -.00022 -.00071 -.00093 2.09559 D1 -.50741 -.00009 .04244 .06386 .10630 -.40111 D2 1.54924 -.00009 .04247 .06333 .10581 1.65505 D3 1.60356 -.00002 .05353 .07695 .13047 1.73403 D4 -2.62297 -.00001 .05356 .07643 .12998 -2.49299 D5 1.41493 .00032 .05999 .13065 .19071 1.60564 D6 -.68979 .00017 .05198 .12268 .17462 -.51516 D7 -1.75700 .00030 .05396 .12157 .17557 -1.58143 D8 2.42147 .00016 .04596 .11360 .15948 2.58095 D9 -3.17852 .00000 -.00647 -.01003 -.01649 -3.19500 D10 -.00645 .00000 -.00047 -.00097 -.00144 -.00789 D11 -.02779 .00000 -.00471 -.00814 -.01283 -.04062 D12 -3.13891 .00001 .00130 .00092 .00222 -3.13669 D13 3.17545 .00000 .00543 .00767 .01309 3.18854 D14 .00444 -.00001 -.00038 -.00110 -.00147 .00297 D15 .02444 .00000 .00361 .00659 .01020 .03465 D16 3.13663 -.00001 -.00219 -.00218 -.00436 3.13226 D17 -.00239 .00000 -.00127 -.00142 -.00268 -.00507 D18 3.14128 -.00001 .00035 -.00031 .00004 3.14131 D19 -3.14408 .00001 -.00122 -.00058 -.00179 -3.14587 D20 -.00042 .00000 .00040 .00053 .00093 .00051 D21 .00545 .00000 .00130 .00224 .00355 .00900 D22 3.13798 .00000 -.00045 .00037 -.00008 3.13790 D23 3.14715 -.00001 .00124 .00140 .00265 3.14980 D24 -.00351 -.00001 -.00050 -.00047 -.00097 -.00448 D25 .00038 .00000 .00042 -.00067 -.00025 .00014 D26 -3.14328 .00000 -.00119 -.00177 -.00296 -3.14624 D27 3.14488 .00000 .00044 .00008 .00052 3.14540 D28 .00122 .00001 -.00118 -.00102 -.00220 -.00098 D29 -.00145 .00001 .00039 .00192 .00232 .00087 D30 -3.13366 .00001 .00221 .00300 .00522 -3.12844 D31 3.13725 .00001 .00038 .00118 .00155 3.13880 D32 .00503 .00000 .00220 .00226 .00446 .00949 Item Value Threshold Converged? Maximum Force .000315 .000450 YES RMS Force .000102 .000300 YES Maximum Displacement .423555 .001800 NO RMS Displacement .112660 .001200 NO Predicted change in Energy=-5.678847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .382863 -2.670396 -.480505 2 7 -.239280 -2.776595 .306902 3 1 .333353 -3.012677 1.104129 4 7 -.919441 -1.626312 .611114 5 6 -.342741 -.372663 .181209 6 1 -1.841960 -1.712668 .203918 7 6 .727332 2.123437 -.538346 8 6 -.669968 .219225 -1.054397 9 6 .534153 .305211 1.050679 10 6 -.140912 1.459484 -1.404127 11 6 1.061313 1.543315 .686000 12 1 -1.357145 -.290733 -1.747745 13 1 .795295 -.137285 2.025418 14 1 -.411011 1.914084 -2.369262 15 1 1.744233 2.067838 1.373013 16 1 1.144655 3.103322 -.816466 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.009134 .000000 3 H 1.621935 1.009562 .000000 4 N 1.994427 1.370516 1.932503 .000000 5 C 2.498789 2.409438 2.877249 1.445350 .000000 6 H 2.517045 1.926429 2.689311 1.012081 2.010917 7 C 4.806541 5.065481 5.406719 4.253673 2.809507 8 C 3.128532 3.318669 4.013861 2.498433 1.408591 9 C 3.349873 3.263270 3.324389 2.457017 1.408699 10 C 4.264191 4.569646 5.149418 3.766888 2.431211 11 C 4.424521 4.527348 4.632691 3.738386 2.428406 12 H 3.208788 3.413313 4.289517 2.745829 2.180962 13 H 3.586977 3.315056 3.054512 2.675402 2.179825 14 H 5.021463 5.403130 6.073837 4.655700 3.426189 15 H 5.266851 5.342233 5.279632 4.617618 3.425186 16 H 5.833439 6.144156 6.461605 5.354242 3.910265 6 7 8 9 10 6 H .000000 7 C 4.676315 .000000 8 C 2.586336 2.417598 .000000 9 C 3.230287 2.422450 2.426652 .000000 10 C 3.942325 1.394366 1.393002 2.795377 .000000 11 C 4.388944 1.395388 2.789181 1.394199 2.412675 12 H 2.462912 3.411145 1.101364 3.429772 2.158833 13 H 3.571388 3.418826 3.429191 1.101869 3.897170 14 H 4.671424 2.166081 2.160666 3.895870 1.100500 15 H 5.340393 2.165750 3.890765 2.162186 3.411213 16 H 5.758022 1.100765 3.415769 3.418825 2.168001 11 12 13 14 15 11 C .000000 12 H 3.890474 .000000 13 H 2.165462 4.346643 .000000 14 H 3.411720 2.478441 4.997650 .000000 15 H 1.101586 4.992047 2.487707 4.321266 .000000 16 H 2.167480 4.318089 4.324337 2.499111 2.495103 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.340646 -.322336 1.388429 2 7 -2.755608 .014411 .532415 3 1 -3.002829 .981094 .686104 4 7 -1.894995 -.029002 -.533313 5 6 -.477502 -.030477 -.250917 6 1 -2.119201 -.863854 -1.059680 7 6 2.297621 .041374 .181355 8 6 .257091 -1.223351 -.104100 9 6 .200931 1.201660 -.173453 10 6 1.633740 -1.182411 .104744 11 6 1.578146 1.228802 .041794 12 1 -.251957 -2.198071 -.165700 13 1 -.354690 2.145448 -.294552 14 1 2.196659 -2.122162 .210051 15 1 2.101253 2.196607 .098398 16 1 3.385472 .071832 .346693 ---------------------------------------------------------- Rotational constants (GHZ): 4.8343270 1.4879416 1.2117546 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.2106300089 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.65D-01 DiagD=T ESCF= 376.275088 Diff= 3.33D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 46.841689 Diff=-3.29D+01 RMSDP= 1.26D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 23.863858 Diff=-2.30D+00 RMSDP= 6.22D-03. It= 4 PL= 6.31D-03 DiagD=F ESCF= 20.118575 Diff=-3.75D-01 RMSDP= 9.14D-04. It= 5 PL= 3.34D-03 DiagD=F ESCF= 21.133395 Diff= 1.01D-01 RMSDP= 4.96D-04. It= 6 PL= 2.00D-03 DiagD=F ESCF= 21.110777 Diff=-2.26D-03 RMSDP= 6.55D-04. It= 7 PL= 2.25D-04 DiagD=F ESCF= 21.085928 Diff=-2.48D-03 RMSDP= 3.44D-05. It= 8 PL= 1.40D-04 DiagD=F ESCF= 21.099843 Diff= 1.39D-03 RMSDP= 1.81D-05. It= 9 PL= 8.87D-05 DiagD=F ESCF= 21.099814 Diff=-2.99D-06 RMSDP= 2.43D-05. It= 10 PL= 1.15D-05 DiagD=F ESCF= 21.099781 Diff=-3.30D-06 RMSDP= 1.84D-06. It= 11 PL= 5.57D-06 DiagD=F ESCF= 21.099799 Diff= 1.83D-06 RMSDP= 1.03D-06. It= 12 PL= 3.29D-06 DiagD=F ESCF= 21.099799 Diff=-8.81D-09 RMSDP= 1.51D-06. Energy= .077541840459 NIter= 13. Dipole moment= .638500 -.062762 .488946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .001307698 .000468354 -.002414749 2 7 -.002241447 -.000732758 .000887406 3 1 .001183018 .000135056 .001903877 4 7 .000946820 -.000626556 .001451563 5 6 .001212267 .002336404 -.000210077 6 1 -.001494695 .000242850 -.001916029 7 6 .000132651 -.000315017 .001076956 8 6 -.000522245 .000042872 .000479358 9 6 .000411592 .000488067 -.000733095 10 6 .000023011 -.000434127 .000508097 11 6 -.000435423 -.000723599 -.000388665 12 1 .000169977 .000087290 .000115101 13 1 .000076684 .000418585 -.000575254 14 1 .000145946 -.000056222 .000190307 15 1 -.000625193 -.000538480 -.000455605 16 1 -.000290658 -.000792719 .000080808 ------------------------------------------------------------------- Cartesian Forces: Max .002414749 RMS .000932649 Internal Forces: Max .002739685 RMS .000705567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 5 6 7 8 Trust test= 3.11D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -.00112 .00359 .01912 .01993 .02040 Eigenvalues --- .02053 .02091 .02117 .02188 .02189 Eigenvalues --- .02219 .03074 .06120 .12819 .15876 Eigenvalues --- .15980 .15999 .16002 .16013 .16118 Eigenvalues --- .18958 .21897 .22021 .22505 .24232 Eigenvalues --- .24841 .32007 .35299 .35319 .35350 Eigenvalues --- .35409 .35557 .35763 .38029 .41033 Eigenvalues --- .42579 .45086 .45790 .46037 .48037 Eigenvalues --- .52037 .694281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.63408622D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by .587 Iteration 1 RMS(Cart)= .27555298 RMS(Int)= .03851460 Iteration 2 RMS(Cart)= .04888197 RMS(Int)= .00935950 Iteration 3 RMS(Cart)= .01894865 RMS(Int)= .00522616 Iteration 4 RMS(Cart)= .00695736 RMS(Int)= .00214240 Iteration 5 RMS(Cart)= .00294469 RMS(Int)= .00080874 Iteration 6 RMS(Cart)= .00112923 RMS(Int)= .00046458 Iteration 7 RMS(Cart)= .00047042 RMS(Int)= .00022607 Iteration 8 RMS(Cart)= .00019820 RMS(Int)= .00019298 Iteration 9 RMS(Cart)= .00008249 RMS(Int)= .00017702 Iteration 10 RMS(Cart)= .00003660 RMS(Int)= .00017509 Iteration 11 RMS(Cart)= .00001546 RMS(Int)= .00017457 Iteration 12 RMS(Cart)= .00000692 RMS(Int)= .00017445 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90699 .00274 .00000 -.00677 -.00677 1.90021 R2 1.90780 .00214 .00000 -.00426 -.00427 1.90353 R3 2.58990 .00015 .00000 .00383 .00383 2.59373 R4 2.73132 .00054 .00000 -.01468 -.01468 2.71663 R5 1.91256 .00211 .00000 -.00574 -.00574 1.90682 R6 2.66185 -.00111 .00000 .00498 .00501 2.66686 R7 2.66206 -.00117 .00000 .01075 .01077 2.67283 R8 2.63497 -.00060 .00000 .00064 .00061 2.63558 R9 2.63239 -.00101 .00000 .00235 .00235 2.63474 R10 2.63690 -.00158 .00000 .00481 .00478 2.64168 R11 2.63465 -.00219 .00000 .00165 .00164 2.63630 R12 2.08128 -.00022 .00000 .00156 .00156 2.08283 R13 2.08223 -.00066 .00000 .00173 .00173 2.08396 R14 2.07964 -.00023 .00000 .00093 .00093 2.08057 R15 2.08170 -.00093 .00000 .00306 .00306 2.08476 R16 2.08014 -.00084 .00000 .00186 .00186 2.08200 A1 1.86616 .00047 .00000 -.00469 -.00470 1.86146 A2 1.97233 -.00036 .00000 -.00333 -.00333 1.96901 A3 1.87809 -.00095 .00000 .00094 .00093 1.87902 A4 2.05324 .00018 .00000 .01873 .01820 2.07144 A5 1.86653 .00039 .00000 .01092 .00999 1.87652 A6 1.89445 -.00066 .00000 .03077 .03009 1.92454 A7 2.13257 -.00055 .00000 -.00186 -.00209 2.13048 A8 2.07393 .00005 .00000 .00865 .00842 2.08235 A9 2.07581 .00050 .00000 -.00817 -.00826 2.06755 A10 2.10148 -.00061 .00000 .00384 .00389 2.10537 A11 2.09967 -.00011 .00000 .00250 .00250 2.10217 A12 2.08964 .00019 .00000 -.00268 -.00271 2.08693 A13 2.09584 -.00003 .00000 .00382 .00387 2.09972 A14 2.10389 .00005 .00000 .00065 .00064 2.10453 A15 2.09741 .00031 .00000 .00002 -.00002 2.09739 A16 2.08423 .00030 .00000 -.00395 -.00399 2.08023 A17 2.09472 .00028 .00000 -.00338 -.00341 2.09131 A18 2.09255 -.00025 .00000 -.00049 -.00052 2.09203 A19 2.09517 -.00003 .00000 .00023 .00023 2.09540 A20 2.08835 .00014 .00000 -.00274 -.00274 2.08561 A21 2.09167 .00014 .00000 -.00143 -.00143 2.09024 A22 2.08762 -.00019 .00000 .00078 .00078 2.08840 A23 2.09794 -.00020 .00000 .00343 .00345 2.10139 A24 2.09559 .00001 .00000 -.00077 -.00075 2.09484 D1 -.40111 .00005 .00000 .10427 .10422 -.29689 D2 1.65505 -.00020 .00000 .09716 .09710 1.75216 D3 1.73403 -.00038 .00000 .16685 .16693 1.90096 D4 -2.49299 -.00062 .00000 .15974 .15981 -2.33318 D5 1.60564 .00068 .00000 .52308 .52346 2.12910 D6 -.51516 .00057 .00000 .46988 .46966 -.04551 D7 -1.58143 .00073 .00000 .48700 .48723 -1.09420 D8 2.58095 .00062 .00000 .43381 .43342 3.01438 D9 -3.19500 .00004 .00000 -.03760 -.03746 -3.23246 D10 -.00789 .00000 .00000 -.00191 -.00194 -.00983 D11 -.04062 .00000 .00000 -.02909 -.02896 -.06958 D12 -3.13669 -.00005 .00000 .00660 .00656 -3.13013 D13 3.18854 -.00003 .00000 .03051 .03057 3.21911 D14 .00297 .00000 .00000 -.00423 -.00420 -.00123 D15 .03465 .00004 .00000 .02563 .02567 .06032 D16 3.13226 .00006 .00000 -.00911 -.00911 3.12315 D17 -.00507 .00003 .00000 -.00581 -.00580 -.01087 D18 3.14131 -.00005 .00000 -.00325 -.00325 3.13806 D19 -3.14587 .00006 .00000 -.00184 -.00181 -3.14768 D20 .00051 -.00002 .00000 .00071 .00073 .00125 D21 .00900 -.00002 .00000 .00698 .00702 .01602 D22 3.13790 .00003 .00000 -.00143 -.00137 3.13653 D23 3.14980 -.00005 .00000 .00304 .00305 3.15286 D24 -.00448 -.00001 .00000 -.00538 -.00534 -.00982 D25 .00014 -.00004 .00000 -.00037 -.00038 -.00024 D26 -3.14624 .00005 .00000 -.00291 -.00291 -3.14915 D27 3.14540 -.00002 .00000 .00151 .00151 3.14691 D28 -.00098 .00006 .00000 -.00103 -.00102 -.00200 D29 .00087 .00002 .00000 .00538 .00539 .00626 D30 -3.12844 -.00004 .00000 .01028 .01032 -3.11813 D31 3.13880 .00001 .00000 .00350 .00350 3.14230 D32 .00949 -.00006 .00000 .00840 .00842 .01791 Item Value Threshold Converged? Maximum Force .002740 .000450 NO RMS Force .000706 .000300 NO Maximum Displacement 1.059847 .001800 NO RMS Displacement .272621 .001200 NO Predicted change in Energy=-5.348347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .742613 -2.642921 .093364 2 7 -.151677 -2.762392 .537324 3 1 .029556 -2.904940 1.517883 4 7 -.956523 -1.656903 .419048 5 6 -.356827 -.402756 .052824 6 1 -1.699722 -1.889559 -.222589 7 6 .712287 2.145193 -.510713 8 6 -.762659 .315863 -1.091943 9 6 .601753 .183407 .911931 10 6 -.237772 1.579286 -1.360594 11 6 1.128457 1.442726 .623976 12 1 -1.515966 -.109567 -1.774847 13 1 .921961 -.350744 1.822031 14 1 -.575499 2.127986 -2.253371 15 1 1.876064 1.889578 1.301081 16 1 1.129024 3.142208 -.725516 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.005549 .000000 3 H 1.614422 1.007304 .000000 4 N 1.991323 1.372542 1.933232 .000000 5 C 2.495746 2.417582 2.925169 1.437581 .000000 6 H 2.575341 1.932808 2.655305 1.009044 2.022326 7 C 4.826164 5.092072 5.484994 4.255034 2.820040 8 C 3.524939 3.536023 4.220470 2.492485 1.411242 9 C 2.945849 3.063612 3.198824 2.461280 1.414400 10 C 4.571891 4.739164 5.335296 3.762533 2.437298 11 C 4.137987 4.396506 4.572619 3.741235 2.436819 12 H 3.874181 3.774241 4.587463 2.742335 2.184020 13 H 2.876549 2.935850 2.722647 2.683863 2.183597 14 H 5.477786 5.646538 6.318132 4.648913 3.430891 15 H 4.825644 5.131850 5.142372 4.623750 3.434929 16 H 5.855561 6.172459 6.542909 5.356398 3.921777 6 7 8 9 10 6 H .000000 7 C 4.709567 .000000 8 C 2.549068 2.420690 .000000 9 C 3.298652 2.425848 2.427895 .000000 10 C 3.932587 1.394690 1.394245 2.796006 .000000 11 C 4.451897 1.397919 2.791150 1.395069 2.413245 12 H 2.368891 3.412783 1.102189 3.433561 2.158150 13 H 3.663556 3.422771 3.431261 1.102785 3.898603 14 H 4.639894 2.166921 2.160494 3.896979 1.100991 15 H 5.421225 2.168481 3.894355 2.164792 3.413077 16 H 5.794257 1.101748 3.420666 3.422535 2.171216 11 12 13 14 15 11 C .000000 12 H 3.893191 .000000 13 H 2.166682 4.351918 .000000 14 H 3.413528 2.473885 4.999539 .000000 15 H 1.103206 4.996376 2.490129 4.324480 .000000 16 H 2.170108 4.321007 4.328231 2.503674 2.496847 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.371477 .444264 1.315715 2 7 -2.782394 .192196 .433254 3 1 -3.120333 1.045415 .017952 4 7 -1.877250 -.363912 -.435844 5 6 -.474186 -.185850 -.178270 6 1 -2.096206 -1.345704 -.515302 7 6 2.300408 .215458 .127020 8 6 .401759 -1.279740 -.011751 9 6 .071105 1.119186 -.186382 10 6 1.773808 -1.075993 .129284 11 6 1.444404 1.309282 -.031034 12 1 .008461 -2.309369 -.011944 13 1 -.590641 1.989184 -.332428 14 1 2.441358 -1.943519 .247422 15 1 1.858194 2.331920 -.038344 16 1 3.384365 .375768 .241853 ---------------------------------------------------------- Rotational constants (GHZ): 4.9007416 1.4917551 1.1906904 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.1168307946 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.71D-01 DiagD=T ESCF= 441.423688 Diff= 3.98D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 60.539928 Diff=-3.81D+01 RMSDP= 1.61D-02. It= 3 PL= 4.57D-02 DiagD=T ESCF= 26.442215 Diff=-3.41D+00 RMSDP= 9.43D-03. It= 4 PL= 1.60D-02 DiagD=F ESCF= 18.606585 Diff=-7.84D-01 RMSDP= 1.52D-03. It= 5 PL= 9.72D-03 DiagD=F ESCF= 20.767499 Diff= 2.16D-01 RMSDP= 8.06D-04. It= 6 PL= 5.71D-03 DiagD=F ESCF= 20.707844 Diff=-5.97D-03 RMSDP= 1.11D-03. It= 7 PL= 3.44D-04 DiagD=F ESCF= 20.638968 Diff=-6.89D-03 RMSDP= 6.62D-05. It= 8 PL= 2.40D-04 DiagD=F ESCF= 20.680317 Diff= 4.13D-03 RMSDP= 3.58D-05. It= 9 PL= 1.49D-04 DiagD=F ESCF= 20.680200 Diff=-1.16D-05 RMSDP= 5.10D-05. It= 10 PL= 2.17D-05 DiagD=F ESCF= 20.680064 Diff=-1.37D-05 RMSDP= 4.33D-06. It= 11 PL= 1.20D-05 DiagD=F ESCF= 20.680150 Diff= 8.69D-06 RMSDP= 2.32D-06. It= 12 PL= 6.99D-06 DiagD=F ESCF= 20.680150 Diff=-5.09D-08 RMSDP= 2.85D-06. Energy= .075999628419 NIter= 13. Dipole moment= .465438 .188395 .400923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .004157610 .001435080 -.003200179 2 7 -.006101503 .000003773 -.001449541 3 1 .000079271 .000562542 .004655686 4 7 .003074996 .001709850 .001355809 5 6 .002423962 .003764951 .001819638 6 1 -.000631079 -.000362521 -.003731201 7 6 .000220993 -.001733266 .002412225 8 6 -.001403972 -.000936023 .001509221 9 6 .000404861 .001287937 -.002519267 10 6 .000759815 -.001844236 .002042709 11 6 -.002051182 -.002096904 -.001345673 12 1 .000865233 .000058145 .000489835 13 1 .000232770 .001350190 -.001478056 14 1 .000253024 -.000290848 .000458002 15 1 -.001567260 -.001119749 -.001120664 16 1 -.000717539 -.001788921 .000101457 ------------------------------------------------------------------- Cartesian Forces: Max .006101503 RMS .002029885 Internal Forces: Max .006185899 RMS .001867436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 9 Trust test= 2.88D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -.00112 .00358 .01919 .01993 .02040 Eigenvalues --- .02053 .02090 .02117 .02189 .02189 Eigenvalues --- .02218 .02890 .06147 .13057 .15876 Eigenvalues --- .15980 .15998 .16002 .16012 .16117 Eigenvalues --- .18947 .21892 .22020 .22481 .24171 Eigenvalues --- .24779 .31984 .35299 .35319 .35350 Eigenvalues --- .35409 .35557 .35763 .38025 .41042 Eigenvalues --- .42574 .45084 .45793 .46044 .48045 Eigenvalues --- .52092 .694411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51294384D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by .868 Iteration 1 RMS(Cart)= .26878744 RMS(Int)= .03922252 Iteration 2 RMS(Cart)= .05006682 RMS(Int)= .01023953 Iteration 3 RMS(Cart)= .01943806 RMS(Int)= .00569681 Iteration 4 RMS(Cart)= .00748447 RMS(Int)= .00258471 Iteration 5 RMS(Cart)= .00334058 RMS(Int)= .00096395 Iteration 6 RMS(Cart)= .00132015 RMS(Int)= .00056237 Iteration 7 RMS(Cart)= .00059172 RMS(Int)= .00021159 Iteration 8 RMS(Cart)= .00025439 RMS(Int)= .00013821 Iteration 9 RMS(Cart)= .00011391 RMS(Int)= .00009181 Iteration 10 RMS(Cart)= .00005157 RMS(Int)= .00008257 Iteration 11 RMS(Cart)= .00002305 RMS(Int)= .00008030 Iteration 12 RMS(Cart)= .00001062 RMS(Int)= .00007971 Iteration 13 RMS(Cart)= .00000480 RMS(Int)= .00007962 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90021 .00528 .00000 -.00344 -.00346 1.89675 R2 1.90353 .00447 .00000 .00273 .00272 1.90625 R3 2.59373 -.00270 .00000 -.00148 -.00148 2.59225 R4 2.71663 -.00377 .00000 -.03031 -.03031 2.68633 R5 1.90682 .00292 .00000 -.00906 -.00906 1.89776 R6 2.66686 -.00453 .00000 -.00364 -.00363 2.66323 R7 2.67283 -.00415 .00000 .00279 .00280 2.67563 R8 2.63558 -.00230 .00000 -.00273 -.00274 2.63284 R9 2.63474 -.00351 .00000 -.00149 -.00149 2.63325 R10 2.64168 -.00448 .00000 -.00049 -.00050 2.64118 R11 2.63630 -.00619 .00000 -.00812 -.00812 2.62818 R12 2.08283 -.00092 .00000 -.00030 -.00030 2.08254 R13 2.08396 -.00181 .00000 -.00208 -.00208 2.08188 R14 2.08057 -.00059 .00000 .00014 .00014 2.08071 R15 2.08476 -.00220 .00000 -.00056 -.00056 2.08420 R16 2.08200 -.00191 .00000 -.00060 -.00060 2.08141 A1 1.86146 .00131 .00000 -.00033 -.00036 1.86110 A2 1.96901 -.00153 .00000 -.00875 -.00877 1.96024 A3 1.87902 -.00204 .00000 -.00199 -.00200 1.87702 A4 2.07144 .00019 .00000 .01463 .01443 2.08588 A5 1.87652 .00041 .00000 -.00259 -.00295 1.87357 A6 1.92454 -.00116 .00000 .02044 .02025 1.94479 A7 2.13048 -.00379 .00000 -.01613 -.01620 2.11429 A8 2.08235 .00183 .00000 .01483 .01472 2.09707 A9 2.06755 .00198 .00000 -.00025 -.00030 2.06725 A10 2.10537 -.00176 .00000 -.00213 -.00212 2.10325 A11 2.10217 -.00018 .00000 .00263 .00263 2.10479 A12 2.08693 .00034 .00000 -.00178 -.00179 2.08514 A13 2.09972 -.00050 .00000 .00077 .00079 2.10051 A14 2.10453 .00012 .00000 .00071 .00071 2.10525 A15 2.09739 .00069 .00000 .00212 .00211 2.09950 A16 2.08023 .00107 .00000 .00003 .00002 2.08025 A17 2.09131 .00111 .00000 .00163 .00162 2.09293 A18 2.09203 -.00061 .00000 -.00242 -.00244 2.08960 A19 2.09540 .00005 .00000 .00097 .00097 2.09637 A20 2.08561 .00013 .00000 -.00361 -.00361 2.08200 A21 2.09024 .00028 .00000 -.00064 -.00064 2.08959 A22 2.08840 -.00039 .00000 -.00007 -.00007 2.08833 A23 2.10139 -.00039 .00000 .00245 .00246 2.10384 A24 2.09484 .00006 .00000 -.00067 -.00066 2.09418 D1 -.29689 .00051 .00000 .13270 .13272 -.16417 D2 1.75216 -.00007 .00000 .12598 .12602 1.87818 D3 1.90096 -.00058 .00000 .17016 .17012 2.07108 D4 -2.33318 -.00116 .00000 .16344 .16342 -2.16976 D5 2.12910 .00079 .00000 .50027 .50041 2.62952 D6 -.04551 .00113 .00000 .47304 .47289 .42739 D7 -1.09420 .00116 .00000 .47771 .47786 -.61635 D8 3.01438 .00150 .00000 .45048 .45034 3.46471 D9 -3.23246 .00029 .00000 -.02875 -.02856 -3.26103 D10 -.00983 -.00007 .00000 -.00706 -.00707 -.01690 D11 -.06958 .00004 .00000 -.02943 -.02928 -.09886 D12 -3.13013 -.00032 .00000 -.00774 -.00779 -3.13792 D13 3.21911 .00004 .00000 .02699 .02718 3.24630 D14 -.00123 .00013 .00000 .00446 .00445 .00322 D15 .06032 .00013 .00000 .02539 .02554 .08586 D16 3.12315 .00021 .00000 .00286 .00281 3.12596 D17 -.01087 .00012 .00000 -.00055 -.00057 -.01144 D18 3.13806 -.00008 .00000 -.00136 -.00138 3.13668 D19 -3.14768 .00017 .00000 .00215 .00217 -3.14551 D20 .00125 -.00003 .00000 .00135 .00136 .00261 D21 .01602 -.00006 .00000 .00520 .00523 .02125 D22 3.13653 .00018 .00000 .00589 .00596 3.14249 D23 3.15286 -.00011 .00000 .00252 .00252 3.15537 D24 -.00982 .00014 .00000 .00321 .00325 -.00657 D25 -.00024 -.00008 .00000 -.00208 -.00210 -.00235 D26 -3.14915 .00012 .00000 -.00127 -.00128 -3.15043 D27 3.14691 -.00010 .00000 -.00190 -.00188 3.14503 D28 -.00200 .00009 .00000 -.00108 -.00106 -.00306 D29 .00626 -.00005 .00000 .00006 .00010 .00635 D30 -3.11813 -.00015 .00000 .00163 .00170 -3.11643 D31 3.14230 -.00002 .00000 -.00013 -.00013 3.14217 D32 .01791 -.00013 .00000 .00144 .00147 .01938 Item Value Threshold Converged? Maximum Force .006186 .000450 NO RMS Force .001867 .000300 NO Maximum Displacement 1.194112 .001800 NO RMS Displacement .264783 .001200 NO Predicted change in Energy=-3.093732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .849686 -2.472554 .756200 2 7 -.127288 -2.702407 .768050 3 1 -.386578 -2.811264 1.736801 4 7 -.904179 -1.701713 .241951 5 6 -.317651 -.440329 -.050760 6 1 -1.378650 -2.080222 -.558130 7 6 .681627 2.163973 -.452289 8 6 -.817737 .372978 -1.087406 9 6 .704668 .078624 .780065 10 6 -.327805 1.664291 -1.272342 11 6 1.194483 1.363600 .572316 12 1 -1.615886 .000933 -1.749986 13 1 1.102926 -.530726 1.606980 14 1 -.742100 2.287034 -2.080362 15 1 1.991344 1.756118 1.226042 16 1 1.071434 3.183153 -.602213 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.003718 .000000 3 H 1.613894 1.008742 .000000 4 N 1.983605 1.371761 1.932250 .000000 5 C 2.478668 2.413231 2.970094 1.421543 .000000 6 H 2.616652 1.926596 2.604868 1.004252 2.018017 7 C 4.794379 5.081852 5.539509 4.235596 2.818186 8 C 3.778390 3.657517 4.278019 2.465564 1.409323 9 C 2.555407 2.902830 3.233823 2.459177 1.415880 10 C 4.755518 4.824049 5.393421 3.735675 2.433473 11 C 3.856005 4.279930 4.613597 3.729567 2.434940 12 H 4.298622 3.983023 4.645141 2.715390 2.183460 13 H 2.135100 2.633140 2.726963 2.694993 2.185020 14 H 5.764854 5.778059 6.378854 4.618388 3.426069 15 H 4.405201 4.957499 5.174588 4.616176 3.433083 16 H 5.820779 6.160711 6.597713 5.336438 3.919602 6 7 8 9 10 6 H .000000 7 C 4.719019 .000000 8 C 2.571566 2.420564 .000000 9 C 3.285056 2.422377 2.427305 .000000 10 C 3.954207 1.393241 1.393457 2.791543 .000000 11 C 4.445091 1.397653 2.790168 1.390771 2.410506 12 H 2.409981 3.411939 1.102031 3.433972 2.157327 13 H 3.639624 3.417527 3.430065 1.101683 3.893018 14 H 4.668546 2.166279 2.157613 3.892590 1.101066 15 H 5.409032 2.167602 3.893077 2.160652 3.410103 16 H 5.805857 1.101433 3.420740 3.418086 2.171148 11 12 13 14 15 11 C .000000 12 H 3.892060 .000000 13 H 2.160413 4.352451 .000000 14 H 3.411713 2.469597 4.994035 .000000 15 H 1.102912 4.994950 2.482752 4.322718 .000000 16 H 2.169200 4.320370 4.321391 2.505366 2.495030 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.390027 .997599 .842177 2 7 -2.789550 .296759 .244972 3 1 -3.200747 .783839 -.536842 4 7 -1.844127 -.562743 -.254187 5 6 -.465229 -.272903 -.065992 6 1 -2.073583 -1.483677 .074066 7 6 2.288318 .316906 .044799 8 6 .491164 -1.304439 .020236 9 6 -.010879 1.067921 -.087778 10 6 1.851650 -1.006025 .062043 11 6 1.349736 1.349892 -.028936 12 1 .171502 -2.358975 .035872 13 1 -.736634 1.892719 -.169605 14 1 2.582043 -1.828179 .116209 15 1 1.690901 2.398569 -.046137 16 1 3.363733 .551882 .082535 ---------------------------------------------------------- Rotational constants (GHZ): 4.9830784 1.5177614 1.1798988 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.7178274202 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.89D-01 DiagD=T ESCF= 421.910132 Diff= 3.79D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 56.666235 Diff=-3.65D+01 RMSDP= 1.53D-02. It= 3 PL= 3.24D-02 DiagD=T ESCF= 25.582346 Diff=-3.11D+00 RMSDP= 8.71D-03. It= 4 PL= 1.05D-02 DiagD=F ESCF= 18.817172 Diff=-6.77D-01 RMSDP= 1.43D-03. It= 5 PL= 6.14D-03 DiagD=F ESCF= 20.622339 Diff= 1.81D-01 RMSDP= 7.55D-04. It= 6 PL= 3.66D-03 DiagD=F ESCF= 20.569622 Diff=-5.27D-03 RMSDP= 9.78D-04. It= 7 PL= 4.30D-04 DiagD=F ESCF= 20.514638 Diff=-5.50D-03 RMSDP= 5.50D-05. It= 8 PL= 2.54D-04 DiagD=F ESCF= 20.546399 Diff= 3.18D-03 RMSDP= 3.06D-05. It= 9 PL= 1.48D-04 DiagD=F ESCF= 20.546318 Diff=-8.10D-06 RMSDP= 4.59D-05. It= 10 PL= 2.54D-05 DiagD=F ESCF= 20.546212 Diff=-1.06D-05 RMSDP= 3.53D-06. It= 11 PL= 1.27D-05 DiagD=F ESCF= 20.546278 Diff= 6.62D-06 RMSDP= 1.84D-06. It= 12 PL= 6.84D-06 DiagD=F ESCF= 20.546278 Diff=-3.15D-08 RMSDP= 2.36D-06. Energy= .075507648710 NIter= 13. Dipole moment= .293143 .280094 .191193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .007095595 .000592176 -.001665882 2 7 -.006653298 -.006094047 -.003058673 3 1 -.001898502 .000905893 .003745433 4 7 -.000153836 -.003437558 .004834927 5 6 .004736158 .007449692 .003973621 6 1 -.002481296 -.001016573 -.006371108 7 6 .001248821 -.000637172 .002389975 8 6 -.002612930 .000564505 -.001932086 9 6 .000250108 .001707536 -.001239251 10 6 .000510188 -.001990522 .000280135 11 6 -.000663253 .001017525 -.001163667 12 1 .000847597 -.000025540 .000514800 13 1 .001548392 .003674954 .000343979 14 1 .000280192 -.000145739 .000392819 15 1 -.001296578 -.000832083 -.000941662 16 1 -.000757361 -.001733047 -.000103360 ------------------------------------------------------------------- Cartesian Forces: Max .007449692 RMS .002863967 Internal Forces: Max .011479845 RMS .003033767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 Trust test= 1.59D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -.00112 .00357 .01927 .01994 .02040 Eigenvalues --- .02054 .02089 .02117 .02188 .02189 Eigenvalues --- .02217 .02788 .06212 .13205 .15877 Eigenvalues --- .15979 .15997 .16002 .16012 .16116 Eigenvalues --- .18932 .21887 .22020 .22462 .24138 Eigenvalues --- .24725 .31972 .35299 .35319 .35350 Eigenvalues --- .35409 .35557 .35763 .38021 .41041 Eigenvalues --- .42564 .45082 .45794 .46044 .48047 Eigenvalues --- .52119 .694471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62339733D-03. Quartic linear search produced a step of -.33560. Iteration 1 RMS(Cart)= .30069841 RMS(Int)= .05075137 Iteration 2 RMS(Cart)= .06592019 RMS(Int)= .01904508 Iteration 3 RMS(Cart)= .02619435 RMS(Int)= .00973965 Iteration 4 RMS(Cart)= .01321397 RMS(Int)= .00667126 Iteration 5 RMS(Cart)= .00688896 RMS(Int)= .00285801 Iteration 6 RMS(Cart)= .00355002 RMS(Int)= .00188577 Iteration 7 RMS(Cart)= .00190092 RMS(Int)= .00096831 Iteration 8 RMS(Cart)= .00101799 RMS(Int)= .00052959 Iteration 9 RMS(Cart)= .00055685 RMS(Int)= .00034027 Iteration 10 RMS(Cart)= .00030477 RMS(Int)= .00019696 Iteration 11 RMS(Cart)= .00016634 RMS(Int)= .00015913 Iteration 12 RMS(Cart)= .00009089 RMS(Int)= .00013713 Iteration 13 RMS(Cart)= .00004984 RMS(Int)= .00013121 Iteration 14 RMS(Cart)= .00002717 RMS(Int)= .00012948 Iteration 15 RMS(Cart)= .00001493 RMS(Int)= .00012877 Iteration 16 RMS(Cart)= .00000814 RMS(Int)= .00012864 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89675 .00706 .00116 .01967 .02087 1.91762 R2 1.90625 .00399 -.00091 .00840 .00750 1.91375 R3 2.59225 .00215 .00050 -.00767 -.00717 2.58508 R4 2.68633 .00920 .01017 .02681 .03698 2.72331 R5 1.89776 .00663 .00304 .01773 .02077 1.91853 R6 2.66323 .00056 .00122 -.00085 .00039 2.66362 R7 2.67563 .00232 -.00094 -.00214 -.00305 2.67258 R8 2.63284 -.00133 .00092 -.00075 .00014 2.63299 R9 2.63325 -.00252 .00050 -.00491 -.00440 2.62885 R10 2.64118 -.00381 .00017 -.00727 -.00713 2.63405 R11 2.62818 -.00185 .00273 .00071 .00344 2.63161 R12 2.08254 -.00091 .00010 -.00293 -.00283 2.07970 R13 2.08188 -.00121 .00070 -.00250 -.00180 2.08008 R14 2.08071 -.00048 -.00005 -.00142 -.00147 2.07924 R15 2.08420 -.00179 .00019 -.00447 -.00428 2.07992 R16 2.08141 -.00186 .00020 -.00440 -.00420 2.07721 A1 1.86110 .00113 .00012 .00694 .00707 1.86817 A2 1.96024 .00107 .00294 .00342 .00637 1.96661 A3 1.87702 -.00243 .00067 -.00518 -.00451 1.87252 A4 2.08588 .01033 -.00484 .01651 .01160 2.09748 A5 1.87357 -.00303 .00099 -.00626 -.00539 1.86818 A6 1.94479 -.00416 -.00680 -.03567 -.04250 1.90229 A7 2.11429 -.01006 .00544 -.02776 -.02258 2.09171 A8 2.09707 .01148 -.00494 .02741 .02233 2.11940 A9 2.06725 -.00140 .00010 .00291 .00291 2.07016 A10 2.10325 .00019 .00071 -.00106 -.00035 2.10290 A11 2.10479 .00040 -.00088 -.00057 -.00147 2.10333 A12 2.08514 .00039 .00060 .00144 .00200 2.08715 A13 2.10051 -.00050 -.00027 -.00415 -.00438 2.09613 A14 2.10525 .00093 -.00024 .00170 .00145 2.10669 A15 2.09950 -.00038 -.00071 -.00242 -.00319 2.09631 A16 2.08025 .00020 -.00001 .00380 .00372 2.08397 A17 2.09293 .00418 -.00054 .01944 .01887 2.11180 A18 2.08960 -.00369 .00082 -.01539 -.01459 2.07500 A19 2.09637 -.00037 -.00033 -.00218 -.00251 2.09386 A20 2.08200 -.00003 .00121 .00279 .00400 2.08600 A21 2.08959 -.00023 .00022 .00122 .00143 2.09103 A22 2.08833 -.00070 .00002 -.00289 -.00287 2.08547 A23 2.10384 -.00054 -.00082 -.00450 -.00531 2.09853 A24 2.09418 .00015 .00022 .00308 .00332 2.09750 D1 -.16417 -.00110 -.04454 -.18244 -.22694 -.39111 D2 1.87818 -.00063 -.04229 -.17527 -.21753 1.66065 D3 2.07108 -.00126 -.05709 -.22538 -.28251 1.78857 D4 -2.16976 -.00079 -.05484 -.21821 -.27309 -2.44285 D5 2.62952 -.00084 -.16794 -.38061 -.54845 2.08106 D6 .42739 -.00160 -.15870 -.35109 -.50983 -.08244 D7 -.61635 -.00075 -.16037 -.35136 -.51169 -1.12803 D8 3.46471 -.00151 -.15113 -.32183 -.47306 2.99165 D9 -3.26103 .00108 .00959 .04054 .04961 -3.21141 D10 -.01690 .00023 .00237 .01030 .01269 -.00422 D11 -.09886 .00051 .00983 .02246 .03192 -.06694 D12 -3.13792 -.00035 .00261 -.00778 -.00500 -3.14292 D13 3.24630 .00037 -.00912 -.02406 -.03368 3.21262 D14 .00322 -.00008 -.00149 .00254 .00112 .00433 D15 .08586 .00000 -.00857 -.03040 -.03944 .04642 D16 3.12596 -.00045 -.00094 -.00380 -.00464 3.12132 D17 -.01144 .00011 .00019 .00800 .00826 -.00318 D18 3.13668 .00000 .00046 .00335 .00386 3.14054 D19 -3.14551 .00011 -.00073 .00179 .00106 -3.14445 D20 .00261 -.00001 -.00046 -.00286 -.00334 -.00073 D21 .02125 -.00024 -.00176 -.01573 -.01755 .00369 D22 3.14249 .00032 -.00200 .00208 -.00007 3.14242 D23 3.15537 -.00023 -.00085 -.00959 -.01041 3.14496 D24 -.00657 .00033 -.00109 .00822 .00707 .00051 D25 -.00235 .00001 .00071 .00493 .00567 .00333 D26 -3.15043 .00013 .00043 .00952 .01003 -3.14040 D27 3.14503 .00003 .00063 -.00077 -.00022 3.14481 D28 -.00306 .00015 .00036 .00382 .00414 .00108 D29 .00635 -.00004 -.00003 -.01017 -.01030 -.00395 D30 -3.11643 .00024 -.00057 -.00422 -.00502 -3.12145 D31 3.14217 -.00005 .00004 -.00446 -.00441 3.13776 D32 .01938 .00022 -.00049 .00149 .00087 .02025 Item Value Threshold Converged? Maximum Force .011480 .000450 NO RMS Force .003034 .000300 NO Maximum Displacement 1.401813 .001800 NO RMS Displacement .304129 .001200 NO Predicted change in Energy=-1.967671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .668053 -2.711341 .042964 2 7 -.195752 -2.780715 .570951 3 1 .059776 -2.903998 1.543111 4 7 -.955335 -1.645824 .491055 5 6 -.342121 -.385941 .154209 6 1 -1.704628 -1.835094 -.167320 7 6 .710577 2.151504 -.454124 8 6 -.751205 .305981 -1.003663 9 6 .611895 .220547 1.004018 10 6 -.228410 1.561214 -1.297446 11 6 1.124167 1.477812 .693911 12 1 -1.491323 -.143532 -1.682879 13 1 .944940 -.276244 1.928076 14 1 -.561370 2.088545 -2.203919 15 1 1.863467 1.942030 1.364252 16 1 1.121445 3.143107 -.691133 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014762 .000000 3 H 1.630202 1.012713 .000000 4 N 1.992863 1.367965 1.928801 .000000 5 C 2.537778 2.435168 2.903650 1.441112 .000000 6 H 2.538039 1.927680 2.679785 1.015244 2.014907 7 C 4.888371 5.118496 5.474540 4.253038 2.813693 8 C 3.494847 3.509363 4.177045 2.466859 1.409529 9 C 3.085895 3.138059 3.218421 2.490518 1.414266 10 C 4.566736 4.726978 5.299993 3.743294 2.431387 11 C 4.263893 4.460086 4.588500 3.758003 2.432048 12 H 3.772941 3.703105 4.520297 2.696322 2.180439 13 H 3.091927 3.068443 2.799429 2.748058 2.194349 14 H 5.440484 5.616340 6.273080 4.622078 3.425188 15 H 4.982839 5.212872 5.173903 4.645516 3.427575 16 H 5.917688 6.198349 6.533488 5.352051 3.912903 6 7 8 9 10 6 H .000000 7 C 4.669950 .000000 8 C 2.488510 2.417593 .000000 9 C 3.311188 2.421676 2.428193 .000000 10 C 3.871861 1.393317 1.391127 2.792890 .000000 11 C 4.440625 1.393880 2.787825 1.392590 2.408719 12 H 2.281184 3.409603 1.100531 3.431543 2.156308 13 H 3.720337 3.409364 3.436712 1.100729 3.893199 14 H 4.566148 2.164161 2.157356 3.893177 1.100288 15 H 5.416980 2.163221 3.888469 2.158635 3.406700 16 H 5.748352 1.099210 3.413763 3.416802 2.166128 11 12 13 14 15 11 C .000000 12 H 3.888274 .000000 13 H 2.152208 4.357979 .000000 14 H 3.407558 2.473552 4.993454 .000000 15 H 1.100645 4.988906 2.466238 4.316613 .000000 16 H 2.166002 4.314175 4.310844 2.496495 2.493550 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.424737 .317293 1.362207 2 7 -2.804513 .173671 .432216 3 1 -3.092076 1.080795 .085775 4 7 -1.878865 -.321662 -.444796 5 6 -.471774 -.138866 -.192839 6 1 -2.069597 -1.313256 -.550076 7 6 2.305523 .167680 .138104 8 6 .363752 -1.262537 -.031499 9 6 .114471 1.148127 -.182099 10 6 1.736416 -1.104081 .129497 11 6 1.490552 1.287396 -.019890 12 1 -.066510 -2.275470 -.034727 13 1 -.498417 2.051418 -.323649 14 1 2.374131 -1.992447 .250978 15 1 1.936633 2.293587 -.016705 16 1 3.390575 .287703 .266626 ---------------------------------------------------------- Rotational constants (GHZ): 4.9140670 1.4825108 1.1875677 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.0351105428 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.73D-01 DiagD=T ESCF= 436.709548 Diff= 3.93D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 61.507146 Diff=-3.75D+01 RMSDP= 1.62D-02. It= 3 PL= 3.10D-02 DiagD=T ESCF= 26.827545 Diff=-3.47D+00 RMSDP= 9.56D-03. It= 4 PL= 8.78D-03 DiagD=F ESCF= 18.646420 Diff=-8.18D-01 RMSDP= 1.55D-03. It= 5 PL= 4.52D-03 DiagD=F ESCF= 20.835598 Diff= 2.19D-01 RMSDP= 8.04D-04. 3-point extrapolation. It= 6 PL= 2.54D-03 DiagD=F ESCF= 20.774775 Diff=-6.08D-03 RMSDP= 1.00D-03. It= 7 PL= 1.65D-02 DiagD=F ESCF= 20.372880 Diff=-4.02D-02 RMSDP= 2.23D-03. It= 8 PL= 7.04D-03 DiagD=F ESCF= 20.942308 Diff= 5.69D-02 RMSDP= 1.21D-03. It= 9 PL= 4.03D-03 DiagD=F ESCF= 20.807365 Diff=-1.35D-02 RMSDP= 1.58D-03. It= 10 PL= 4.37D-04 DiagD=F ESCF= 20.664624 Diff=-1.43D-02 RMSDP= 8.61D-05. It= 11 PL= 2.84D-04 DiagD=F ESCF= 20.750155 Diff= 8.55D-03 RMSDP= 4.66D-05. It= 12 PL= 1.82D-04 DiagD=F ESCF= 20.749963 Diff=-1.92D-05 RMSDP= 6.76D-05. It= 13 PL= 3.39D-05 DiagD=F ESCF= 20.749727 Diff=-2.36D-05 RMSDP= 5.89D-06. It= 14 PL= 1.89D-05 DiagD=F ESCF= 20.749880 Diff= 1.53D-05 RMSDP= 3.24D-06. It= 15 PL= 9.93D-06 DiagD=F ESCF= 20.749879 Diff=-9.75D-08 RMSDP= 3.92D-06. Energy= .076255881312 NIter= 16. Dipole moment= .497563 .164294 .470635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.001125668 .000001317 .000949265 2 7 .002700985 .002943247 .000434942 3 1 .000857023 .000002743 .000021394 4 7 -.001094200 .003276878 .001741016 5 6 .003236626 -.002219905 .001519354 6 1 .000969829 .000058804 -.000091784 7 6 .000044477 .000110767 .000039682 8 6 .000519806 .000835745 -.000371826 9 6 -.003848647 -.003573026 -.001983226 10 6 -.000681000 .001073654 -.000215886 11 6 -.000100923 -.001247856 -.000076952 12 1 -.000452123 .000326005 -.000607112 13 1 -.000965557 -.001635779 -.001234471 14 1 .000054785 .000117996 -.000164923 15 1 -.000161857 -.000131075 .000119876 16 1 .000046445 .000060485 -.000079349 ------------------------------------------------------------------- Cartesian Forces: Max .003848647 RMS .001402954 Internal Forces: Max .008888032 RMS .002143064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 Trust test=-3.80D+00 RLast= 1.15D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.66695. Iteration 1 RMS(Cart)= .20812369 RMS(Int)= .02404754 Iteration 2 RMS(Cart)= .02871972 RMS(Int)= .00502451 Iteration 3 RMS(Cart)= .00880406 RMS(Int)= .00249119 Iteration 4 RMS(Cart)= .00276676 RMS(Int)= .00079923 Iteration 5 RMS(Cart)= .00098936 RMS(Int)= .00029758 Iteration 6 RMS(Cart)= .00032995 RMS(Int)= .00011824 Iteration 7 RMS(Cart)= .00012077 RMS(Int)= .00004611 Iteration 8 RMS(Cart)= .00004256 RMS(Int)= .00003154 Iteration 9 RMS(Cart)= .00001554 RMS(Int)= .00002765 Iteration 10 RMS(Cart)= .00000565 RMS(Int)= .00002729 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91762 -.00145 -.01392 .00000 -.01390 1.90372 R2 1.91375 .00024 -.00500 .00000 -.00500 1.90876 R3 2.58508 -.00101 .00478 .00000 .00478 2.58986 R4 2.72331 -.00576 -.02466 .00000 -.02466 2.69864 R5 1.91853 -.00067 -.01385 .00000 -.01386 1.90468 R6 2.66362 .00191 -.00026 .00000 -.00027 2.66336 R7 2.67258 -.00835 .00203 .00000 .00203 2.67460 R8 2.63299 .00031 -.00010 .00000 -.00009 2.63290 R9 2.62885 .00070 .00294 .00000 .00294 2.63179 R10 2.63405 .00062 .00475 .00000 .00476 2.63881 R11 2.63161 -.00093 -.00229 .00000 -.00229 2.62932 R12 2.07970 .00055 .00189 .00000 .00189 2.08159 R13 2.08008 -.00059 .00120 .00000 .00120 2.08128 R14 2.07924 .00018 .00098 .00000 .00098 2.08022 R15 2.07992 -.00009 .00286 .00000 .00286 2.08277 R16 2.07721 .00009 .00280 .00000 .00280 2.08001 A1 1.86817 -.00052 -.00471 .00000 -.00471 1.86346 A2 1.96661 -.00026 -.00425 .00000 -.00425 1.96236 A3 1.87252 .00054 .00301 .00000 .00300 1.87552 A4 2.09748 -.00707 -.00774 .00000 -.00771 2.08977 A5 1.86818 .00279 .00360 .00000 .00365 1.87183 A6 1.90229 .00188 .02835 .00000 .02837 1.93065 A7 2.09171 .00706 .01506 .00000 .01512 2.10682 A8 2.11940 -.00889 -.01489 .00000 -.01485 2.10455 A9 2.07016 .00182 -.00194 .00000 -.00192 2.06825 A10 2.10290 -.00115 .00024 .00000 .00024 2.10313 A11 2.10333 -.00108 .00098 .00000 .00098 2.10431 A12 2.08715 -.00028 -.00134 .00000 -.00133 2.08582 A13 2.09613 .00066 .00292 .00000 .00291 2.09904 A14 2.10669 .00004 -.00097 .00000 -.00096 2.10573 A15 2.09631 .00120 .00213 .00000 .00214 2.09845 A16 2.08397 -.00004 -.00248 .00000 -.00247 2.08151 A17 2.11180 -.00251 -.01259 .00000 -.01258 2.09922 A18 2.07500 .00185 .00973 .00000 .00974 2.08474 A19 2.09386 .00045 .00167 .00000 .00167 2.09554 A20 2.08600 .00063 -.00267 .00000 -.00267 2.08333 A21 2.09103 .00017 -.00095 .00000 -.00095 2.09007 A22 2.08547 -.00021 .00191 .00000 .00191 2.08738 A23 2.09853 .00010 .00354 .00000 .00354 2.10207 A24 2.09750 .00018 -.00222 .00000 -.00222 2.09528 D1 -.39111 .00016 .15136 .00000 .15135 -.23977 D2 1.66065 -.00028 .14508 .00000 .14507 1.80572 D3 1.78857 -.00015 .18842 .00000 .18842 1.97700 D4 -2.44285 -.00059 .18214 .00000 .18215 -2.26070 D5 2.08106 .00136 .36579 .00000 .36576 2.44682 D6 -.08244 .00137 .34003 .00000 .34005 .25761 D7 -1.12803 .00130 .34127 .00000 .34125 -.78678 D8 2.99165 .00131 .31551 .00000 .31554 3.30719 D9 -3.21141 -.00070 -.03309 .00000 -.03299 -3.24440 D10 -.00422 -.00022 -.00846 .00000 -.00847 -.01268 D11 -.06694 -.00030 -.02129 .00000 -.02122 -.08816 D12 -3.14292 .00019 .00334 .00000 .00330 -3.13962 D13 3.21262 -.00014 .02246 .00000 .02256 3.23518 D14 .00433 .00000 -.00074 .00000 -.00076 .00358 D15 .04642 .00027 .02630 .00000 .02639 .07281 D16 3.12132 .00041 .00309 .00000 .00308 3.12440 D17 -.00318 -.00010 -.00551 .00000 -.00552 -.00871 D18 3.14054 -.00014 -.00258 .00000 -.00259 3.13795 D19 -3.14445 .00002 -.00070 .00000 -.00070 -3.14516 D20 -.00073 -.00001 .00223 .00000 .00223 .00150 D21 .00369 .00026 .01171 .00000 .01172 .01541 D22 3.14242 -.00014 .00005 .00000 .00007 3.14249 D23 3.14496 .00014 .00694 .00000 .00694 3.15190 D24 .00051 -.00026 -.00472 .00000 -.00471 -.00420 D25 .00333 -.00012 -.00378 .00000 -.00379 -.00046 D26 -3.14040 -.00008 -.00669 .00000 -.00671 -3.14711 D27 3.14481 -.00001 .00015 .00000 .00016 3.14497 D28 .00108 .00002 -.00276 .00000 -.00275 -.00167 D29 -.00395 .00016 .00687 .00000 .00689 .00294 D30 -3.12145 -.00017 .00335 .00000 .00340 -3.11806 D31 3.13776 .00006 .00294 .00000 .00294 3.14069 D32 .02025 -.00028 -.00058 .00000 -.00055 .01970 Item Value Threshold Converged? Maximum Force .008888 .000450 NO RMS Force .002143 .000300 NO Maximum Displacement .926879 .001800 NO RMS Displacement .205049 .001200 NO Predicted change in Energy=-8.357585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .835323 -2.572928 .496402 2 7 -.140859 -2.736352 .684082 3 1 -.231856 -2.840007 1.684690 4 7 -.929837 -1.681248 .306552 5 6 -.329651 -.422443 -.000927 6 1 -1.504673 -1.996786 -.458879 7 6 .695215 2.158421 -.472577 8 6 -.798875 .354501 -1.079149 9 6 .673396 .120857 .836873 10 6 -.294235 1.633410 -1.301162 11 6 1.174540 1.396047 .594646 12 1 -1.580295 -.039604 -1.748056 13 1 1.049699 -.454347 1.697421 14 1 -.681118 2.227757 -2.143094 15 1 1.954930 1.808674 1.254556 16 1 1.094979 3.168127 -.652038 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.007404 .000000 3 H 1.619330 1.010070 .000000 4 N 1.986687 1.370496 1.931105 .000000 5 C 2.495814 2.420548 2.948811 1.428060 .000000 6 H 2.592312 1.926994 2.631725 1.007912 2.017165 7 C 4.831585 5.098596 5.522459 4.241567 2.816676 8 C 3.704430 3.618748 4.262065 2.466088 1.409388 9 C 2.720040 2.974895 3.210139 2.469651 1.415340 10 C 4.711732 4.802035 5.378723 3.738407 2.432775 11 C 3.984656 4.337626 4.594595 3.739137 2.433969 12 H 4.158189 3.906369 4.630798 2.709152 2.182461 13 H 2.444747 2.766194 2.708121 2.712631 2.188152 14 H 5.684462 5.738221 6.366789 4.619842 3.425779 15 H 4.585494 5.037364 5.155316 4.626029 3.431243 16 H 5.860551 6.178623 6.581677 5.341836 3.917360 6 7 8 9 10 6 H .000000 7 C 4.701643 .000000 8 C 2.532082 2.419579 .000000 9 C 3.302631 2.422149 2.427614 .000000 10 C 3.918281 1.393270 1.392681 2.792010 .000000 11 C 4.449654 1.396400 2.789404 1.391377 2.409923 12 H 2.344836 3.411174 1.101532 3.433180 2.156998 13 H 3.681517 3.414836 3.432317 1.101366 3.893120 14 H 4.621860 2.165577 2.157529 3.892805 1.100807 15 H 5.420908 2.166147 3.891560 2.159980 3.408981 16 H 5.785485 1.100692 3.418421 3.417667 2.169478 11 12 13 14 15 11 C .000000 12 H 3.890818 .000000 13 H 2.157696 4.354330 .000000 14 H 3.410341 2.470931 4.993892 .000000 15 H 1.102157 4.992957 2.477264 4.320694 .000000 16 H 2.168138 4.318320 4.317908 2.502411 2.494540 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.404147 .812656 1.062594 2 7 -2.797516 .261376 .316797 3 1 -3.173027 .911252 -.359141 4 7 -1.855121 -.499798 -.324114 5 6 -.467756 -.235910 -.112133 6 1 -2.066811 -1.465438 -.127606 7 6 2.295434 .276473 .077371 8 6 .455680 -1.293603 .010044 9 6 .023959 1.091130 -.131294 10 6 1.821273 -1.033524 .094161 11 6 1.390601 1.334065 -.035361 12 1 .104396 -2.337496 .026118 13 1 -.670240 1.938985 -.241913 14 1 2.526686 -1.874308 .179300 15 1 1.761540 2.371787 -.052267 16 1 3.374924 .479739 .147416 ---------------------------------------------------------- Rotational constants (GHZ): 4.9652249 1.5051371 1.1810623 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.4592956990 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.69D-01 DiagD=T ESCF= 399.120755 Diff= 3.56D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 51.444756 Diff=-3.48D+01 RMSDP= 1.40D-02. It= 3 PL= 3.12D-02 DiagD=T ESCF= 24.278149 Diff=-2.72D+00 RMSDP= 7.57D-03. It= 4 PL= 1.07D-02 DiagD=F ESCF= 19.009907 Diff=-5.27D-01 RMSDP= 1.23D-03. It= 5 PL= 6.65D-03 DiagD=F ESCF= 20.398788 Diff= 1.39D-01 RMSDP= 6.55D-04. It= 6 PL= 3.96D-03 DiagD=F ESCF= 20.359278 Diff=-3.95D-03 RMSDP= 8.90D-04. It= 7 PL= 3.63D-04 DiagD=F ESCF= 20.314603 Diff=-4.47D-03 RMSDP= 5.23D-05. It= 8 PL= 2.18D-04 DiagD=F ESCF= 20.341236 Diff= 2.66D-03 RMSDP= 2.80D-05. It= 9 PL= 1.27D-04 DiagD=F ESCF= 20.341166 Diff=-7.04D-06 RMSDP= 3.96D-05. It= 10 PL= 2.15D-05 DiagD=F ESCF= 20.341084 Diff=-8.23D-06 RMSDP= 3.28D-06. It= 11 PL= 1.13D-05 DiagD=F ESCF= 20.341135 Diff= 5.08D-06 RMSDP= 1.71D-06. It= 12 PL= 6.42D-06 DiagD=F ESCF= 20.341134 Diff=-2.70D-08 RMSDP= 2.23D-06. Energy= .074753745650 NIter= 13. Dipole moment= .353951 .270071 .291691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .003932880 .000942768 -.001456798 2 7 -.003452560 -.001950053 -.000776065 3 1 -.000477077 .000645803 .002796646 4 7 .000757800 -.000950230 .002667549 5 6 .003780088 .003686716 .003452411 6 1 -.001729495 -.000442612 -.004022677 7 6 .000784238 -.000305422 .001615690 8 6 -.001644820 .000692469 -.001407151 9 6 -.000951998 -.000846501 -.001367334 10 6 .000040465 -.000929215 .000318912 11 6 -.000493222 .000153167 -.000861515 12 1 .000393057 .000136916 .000160929 13 1 .000261511 .000993947 -.000674575 14 1 .000202757 -.000054400 .000208987 15 1 -.000911764 -.000626059 -.000586585 16 1 -.000491860 -.001147292 -.000068426 ------------------------------------------------------------------- Cartesian Forces: Max .004022677 RMS .001645146 Internal Forces: Max .004235313 RMS .001081122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 12 Eigenvalues --- .00359 .00922 .01940 .01998 .02041 Eigenvalues --- .02060 .02096 .02119 .02189 .02202 Eigenvalues --- .02218 .02817 .06226 .13229 .15891 Eigenvalues --- .15986 .16004 .16013 .16057 .16475 Eigenvalues --- .19035 .21900 .22031 .22515 .24355 Eigenvalues --- .30375 .35296 .35318 .35350 .35379 Eigenvalues --- .35536 .35647 .36502 .41118 .42881 Eigenvalues --- .44851 .45577 .45880 .48001 .52845 Eigenvalues --- .60169 1.358581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.63682811D-04. Quartic linear search produced a step of -.01239. Iteration 1 RMS(Cart)= .02368400 RMS(Int)= .00085290 Iteration 2 RMS(Cart)= .00097188 RMS(Int)= .00006199 Iteration 3 RMS(Cart)= .00007229 RMS(Int)= .00001824 Iteration 4 RMS(Cart)= .00000569 RMS(Int)= .00001738 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90372 .00424 -.00009 .00526 .00517 1.90889 R2 1.90876 .00275 -.00003 .00016 .00013 1.90889 R3 2.58986 .00044 .00003 -.00073 -.00070 2.58917 R4 2.69864 .00178 -.00015 .00558 .00543 2.70407 R5 1.90468 .00418 -.00009 .00670 .00661 1.91129 R6 2.66336 .00081 .00000 .00658 .00658 2.66993 R7 2.67460 -.00260 .00001 -.00175 -.00174 2.67287 R8 2.63290 -.00051 .00000 .00206 .00206 2.63495 R9 2.63179 -.00140 .00002 .00021 .00022 2.63201 R10 2.63881 -.00209 .00003 .00034 .00037 2.63918 R11 2.62932 -.00169 -.00001 .00344 .00342 2.63275 R12 2.08159 -.00043 .00001 .00012 .00013 2.08173 R13 2.08128 -.00096 .00001 .00013 .00014 2.08142 R14 2.08022 -.00026 .00001 .00010 .00011 2.08033 R15 2.08277 -.00123 .00002 .00001 .00003 2.08280 R16 2.08001 -.00122 .00002 -.00061 -.00059 2.07942 A1 1.86346 .00064 -.00003 -.00438 -.00442 1.85904 A2 1.96236 -.00069 -.00003 -.00504 -.00507 1.95729 A3 1.87552 -.00132 .00002 .00155 .00157 1.87709 A4 2.08977 .00065 -.00005 -.00004 -.00014 2.08962 A5 1.87183 .00067 .00002 .01597 .01593 1.88776 A6 1.93065 -.00110 .00018 .00329 .00337 1.93402 A7 2.10682 -.00204 .00009 .00131 .00140 2.10822 A8 2.10455 .00142 -.00009 -.00089 -.00099 2.10356 A9 2.06825 .00064 -.00001 -.00006 -.00008 2.06817 A10 2.10313 -.00091 .00000 -.00053 -.00052 2.10261 A11 2.10431 -.00015 .00001 .00011 .00012 2.10443 A12 2.08582 .00026 -.00001 .00006 .00005 2.08587 A13 2.09904 -.00020 .00002 -.00013 -.00011 2.09893 A14 2.10573 .00038 -.00001 .00054 .00054 2.10627 A15 2.09845 .00050 .00001 .00094 .00096 2.09941 A16 2.08151 .00041 -.00002 -.00044 -.00045 2.08105 A17 2.09922 .00088 -.00008 -.00038 -.00046 2.09876 A18 2.08474 -.00068 .00006 .00053 .00059 2.08533 A19 2.09554 -.00006 .00001 -.00125 -.00124 2.09430 A20 2.08333 .00022 -.00002 .00113 .00111 2.08444 A21 2.09007 .00004 -.00001 .00052 .00052 2.09059 A22 2.08738 -.00042 .00001 -.00106 -.00105 2.08633 A23 2.10207 -.00038 .00002 -.00117 -.00115 2.10092 A24 2.09528 .00012 -.00001 .00112 .00110 2.09639 D1 -.23977 -.00001 .00094 -.09300 -.09210 -.33187 D2 1.80572 -.00045 .00090 -.10023 -.09936 1.70635 D3 1.97700 -.00038 .00117 -.07322 -.07202 1.90498 D4 -2.26070 -.00082 .00113 -.08045 -.07928 -2.33999 D5 2.44682 .00059 .00226 .03293 .03519 2.48201 D6 .25761 .00012 .00210 .00675 .00886 .26646 D7 -.78678 .00082 .00211 .03752 .03962 -.74716 D8 3.30719 .00034 .00195 .01133 .01329 3.32048 D9 -3.24440 .00024 -.00021 .00345 .00325 -3.24116 D10 -.01268 -.00002 -.00005 -.00099 -.00105 -.01373 D11 -.08816 .00010 -.00013 .00492 .00479 -.08337 D12 -3.13962 -.00017 .00002 .00047 .00049 -3.13913 D13 3.23518 -.00002 .00014 -.00270 -.00256 3.23262 D14 .00358 .00006 .00000 .00186 .00185 .00543 D15 .07281 .00003 .00016 -.00123 -.00107 .07174 D16 3.12440 .00011 .00002 .00332 .00334 3.12774 D17 -.00871 .00007 -.00003 .00056 .00053 -.00818 D18 3.13795 -.00006 -.00002 -.00202 -.00203 3.13592 D19 -3.14516 .00010 .00000 .00116 .00116 -3.14400 D20 .00150 -.00003 .00001 -.00142 -.00140 .00010 D21 .01541 -.00005 .00007 -.00021 -.00014 .01527 D22 3.14249 .00009 .00000 -.00165 -.00165 3.14084 D23 3.15190 -.00008 .00004 -.00082 -.00077 3.15113 D24 -.00420 .00007 -.00003 -.00226 -.00228 -.00649 D25 -.00046 -.00005 -.00002 .00030 .00028 -.00018 D26 -3.14711 .00008 -.00004 .00287 .00283 -3.14428 D27 3.14497 -.00006 .00000 -.00148 -.00148 3.14349 D28 -.00167 .00007 -.00002 .00108 .00106 -.00061 D29 .00294 -.00002 .00004 -.00154 -.00149 .00145 D30 -3.11806 -.00010 .00002 -.00298 -.00296 -3.12101 D31 3.14069 -.00001 .00002 .00025 .00027 3.14096 D32 .01970 -.00008 .00000 -.00119 -.00120 .01850 Item Value Threshold Converged? Maximum Force .004235 .000450 NO RMS Force .001081 .000300 NO Maximum Displacement .133372 .001800 NO RMS Displacement .023518 .001200 NO Predicted change in Energy=-1.274948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .823275 -2.591541 .498309 2 7 -.149039 -2.730500 .734277 3 1 -.197522 -2.766368 1.742614 4 7 -.935229 -1.687774 .319696 5 6 -.336313 -.423538 .018731 6 1 -1.503536 -2.009167 -.452760 7 6 .691151 2.160488 -.441500 8 6 -.804687 .360346 -1.059391 9 6 .666340 .114589 .858784 10 6 -.298283 1.639838 -1.274673 11 6 1.168599 1.392484 .622781 12 1 -1.586599 -.028811 -1.730732 13 1 1.043120 -.466252 1.715420 14 1 -.682002 2.239212 -2.114560 15 1 1.949364 1.800345 1.285228 16 1 1.092676 3.169707 -.617829 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.010141 .000000 3 H 1.618915 1.010139 .000000 4 N 1.985204 1.370128 1.931910 .000000 5 C 2.504971 2.422634 2.912025 1.430934 .000000 6 H 2.580260 1.940114 2.664338 1.011412 2.024582 7 C 4.845873 5.100014 5.462052 4.246605 2.818632 8 C 3.713533 3.633243 4.242196 2.472593 1.412868 9 C 2.734541 2.962243 3.134858 2.470659 1.414420 10 C 4.722915 4.812277 5.341239 3.744424 2.435541 11 C 4.000900 4.329850 4.518447 3.742451 2.434661 12 H 4.164576 3.929627 4.635503 2.716743 2.186239 13 H 2.458973 2.740567 2.613517 2.711832 2.187102 14 H 5.694657 5.753083 6.337850 4.627196 3.429383 15 H 4.601738 5.023486 5.066873 4.628186 3.431325 16 H 5.874549 6.179199 6.517154 5.346632 3.919009 6 7 8 9 10 6 H .000000 7 C 4.711985 .000000 8 C 2.543813 2.420709 .000000 9 C 3.307394 2.424264 2.429756 .000000 10 C 3.929811 1.394358 1.392800 2.794373 .000000 11 C 4.457390 1.396596 2.790854 1.393189 2.411070 12 H 2.358372 3.412228 1.101602 3.435388 2.156882 13 H 3.683348 3.417009 3.434710 1.101438 3.895592 14 H 4.635215 2.165843 2.158372 3.895230 1.100863 15 H 5.427293 2.166655 3.893024 2.160967 3.410392 16 H 5.795542 1.100380 3.418695 3.419926 2.169495 11 12 13 14 15 11 C .000000 12 H 3.892328 .000000 13 H 2.159746 4.356919 .000000 14 H 3.410968 2.471750 4.996432 .000000 15 H 1.102171 4.994483 2.478670 4.321487 .000000 16 H 2.168732 4.318285 4.320499 2.501101 2.496136 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.419163 .782049 1.081999 2 7 -2.800334 .269422 .299497 3 1 -3.107533 .958045 -.372669 4 7 -1.857878 -.514056 -.313031 5 6 -.467869 -.242866 -.108329 6 1 -2.069499 -1.481296 -.106591 7 6 2.294650 .286332 .073676 8 6 .464955 -1.297349 .010412 9 6 .014988 1.086462 -.126289 10 6 1.829076 -1.027891 .090779 11 6 1.382219 1.338071 -.034931 12 1 .121488 -2.343935 .025112 13 1 -.685587 1.929920 -.230882 14 1 2.541448 -1.863072 .173820 15 1 1.745478 2.378540 -.050686 16 1 3.372733 .495636 .142721 ---------------------------------------------------------- Rotational constants (GHZ): 4.9560798 1.5054412 1.1793500 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.3662018243 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 358.770562 Diff= 3.15D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.963289 Diff=-3.16D+01 RMSDP= 1.17D-02. It= 3 PL= 3.10D-02 DiagD=T ESCF= 22.387395 Diff=-2.06D+00 RMSDP= 5.32D-03. It= 4 PL= 6.95D-03 DiagD=F ESCF= 19.506130 Diff=-2.88D-01 RMSDP= 6.61D-04. It= 5 PL= 4.22D-03 DiagD=F ESCF= 20.316050 Diff= 8.10D-02 RMSDP= 3.57D-04. It= 6 PL= 2.56D-03 DiagD=F ESCF= 20.304772 Diff=-1.13D-03 RMSDP= 4.95D-04. It= 7 PL= 1.84D-04 DiagD=F ESCF= 20.291280 Diff=-1.35D-03 RMSDP= 2.56D-05. It= 8 PL= 1.25D-04 DiagD=F ESCF= 20.298972 Diff= 7.69D-04 RMSDP= 1.33D-05. It= 9 PL= 7.98D-05 DiagD=F ESCF= 20.298956 Diff=-1.55D-06 RMSDP= 1.84D-05. It= 10 PL= 1.24D-05 DiagD=F ESCF= 20.298938 Diff=-1.78D-06 RMSDP= 1.90D-06. It= 11 PL= 7.64D-06 DiagD=F ESCF= 20.298948 Diff= 9.57D-07 RMSDP= 1.13D-06. Energy= .074598711225 NIter= 12. Dipole moment= .374738 .260357 .325800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .002513456 -.000013699 -.001327029 2 7 -.003307423 .000072060 -.002708440 3 1 -.000761537 .000560070 .002671917 4 7 .000434106 .001376195 .001102252 5 6 .001618136 .002569979 .001120368 6 1 .001359973 -.000323074 -.001342012 7 6 .000562407 -.001536434 .001894827 8 6 -.000612840 -.000603824 .001098453 9 6 -.000610560 .000736511 -.001915571 10 6 .000347434 -.001697533 .001127024 11 6 -.001228368 -.000718156 -.001274733 12 1 .000605683 -.000056703 .000465380 13 1 .000375444 .001407086 -.000595441 14 1 .000147485 -.000173253 .000267696 15 1 -.000996018 -.000616623 -.000626627 16 1 -.000447378 -.000982602 .000041935 ------------------------------------------------------------------- Cartesian Forces: Max .003307423 RMS .001280955 Internal Forces: Max .003611174 RMS .001254427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 10 12 13 Trust test= 1.22D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 Eigenvalues --- .00223 .00906 .01894 .02003 .02040 Eigenvalues --- .02055 .02103 .02118 .02189 .02198 Eigenvalues --- .02227 .03360 .06269 .13578 .15810 Eigenvalues --- .15984 .15990 .16028 .16052 .16543 Eigenvalues --- .18651 .21925 .22036 .22471 .24124 Eigenvalues --- .34777 .35292 .35318 .35338 .35384 Eigenvalues --- .35463 .35934 .37078 .40901 .42132 Eigenvalues --- .44360 .45509 .45661 .48034 .58516 Eigenvalues --- .69994 1.135651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.40691703D-04. Quartic linear search produced a step of .19420. Iteration 1 RMS(Cart)= .03548570 RMS(Int)= .00196015 Iteration 2 RMS(Cart)= .00198856 RMS(Int)= .00019124 Iteration 3 RMS(Cart)= .00022463 RMS(Int)= .00003452 Iteration 4 RMS(Cart)= .00002626 RMS(Int)= .00002298 Iteration 5 RMS(Cart)= .00000302 RMS(Int)= .00002283 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90889 .00273 .00100 .00937 .01038 1.91927 R2 1.90889 .00268 .00003 .00794 .00797 1.91685 R3 2.58917 -.00178 -.00014 -.00605 -.00618 2.58298 R4 2.70407 -.00191 .00105 -.00682 -.00576 2.69831 R5 1.91129 .00036 .00128 .00239 .00368 1.91497 R6 2.66993 -.00330 .00128 -.00066 .00063 2.67056 R7 2.67287 -.00244 -.00034 -.01179 -.01212 2.66075 R8 2.63495 -.00134 .00040 .00028 .00067 2.63563 R9 2.63201 -.00256 .00004 -.00373 -.00368 2.62833 R10 2.63918 -.00343 .00007 -.00577 -.00571 2.63347 R11 2.63275 -.00351 .00067 -.00419 -.00352 2.62922 R12 2.08173 -.00069 .00003 -.00184 -.00181 2.07991 R13 2.08142 -.00108 .00003 -.00362 -.00359 2.07783 R14 2.08033 -.00035 .00002 -.00058 -.00056 2.07977 R15 2.08280 -.00131 .00001 -.00368 -.00367 2.07913 R16 2.07942 -.00107 -.00011 -.00307 -.00319 2.07623 A1 1.85904 .00070 -.00086 .00110 .00024 1.85928 A2 1.95729 .00037 -.00098 -.00304 -.00403 1.95327 A3 1.87709 -.00137 .00030 .00001 .00031 1.87741 A4 2.08962 .00227 -.00003 -.00248 -.00253 2.08709 A5 1.88776 -.00112 .00309 -.00008 .00297 1.89073 A6 1.93402 -.00112 .00065 -.01047 -.00985 1.92418 A7 2.10822 -.00361 .00027 -.01140 -.01119 2.09704 A8 2.10356 .00269 -.00019 .00456 .00432 2.10789 A9 2.06817 .00093 -.00002 .00802 .00799 2.07616 A10 2.10261 -.00080 -.00010 -.00656 -.00665 2.09596 A11 2.10443 -.00006 .00002 .00005 .00007 2.10450 A12 2.08587 .00012 .00001 .00101 .00100 2.08688 A13 2.09893 -.00025 -.00002 -.00290 -.00292 2.09601 A14 2.10627 .00006 .00010 .00039 .00049 2.10676 A15 2.09941 .00011 .00019 .00264 .00281 2.10222 A16 2.08105 .00069 -.00009 .00401 .00391 2.08496 A17 2.09876 .00132 -.00009 .00599 .00590 2.10466 A18 2.08533 -.00107 .00012 -.00299 -.00289 2.08245 A19 2.09430 .00000 -.00024 -.00107 -.00131 2.09299 A20 2.08444 .00006 .00022 .00103 .00125 2.08569 A21 2.09059 .00017 .00010 .00187 .00198 2.09257 A22 2.08633 -.00024 -.00020 -.00227 -.00247 2.08386 A23 2.10092 -.00020 -.00022 -.00277 -.00299 2.09793 A24 2.09639 .00008 .00021 .00177 .00199 2.09838 D1 -.33187 -.00004 -.01789 -.11151 -.12939 -.46126 D2 1.70635 .00018 -.01930 -.11186 -.13115 1.57520 D3 1.90498 -.00080 -.01399 -.12882 -.14280 1.76218 D4 -2.33999 -.00058 -.01540 -.12917 -.14457 -2.48455 D5 2.48201 -.00006 .00683 -.00764 -.00076 2.48125 D6 .26646 .00065 .00172 .00519 .00692 .27339 D7 -.74716 .00007 .00769 .00871 .01639 -.73077 D8 3.32048 .00079 .00258 .02154 .02407 3.34455 D9 -3.24116 .00025 .00063 .01215 .01273 -3.22843 D10 -.01373 .00003 -.00020 -.00374 -.00395 -.01768 D11 -.08337 .00007 .00093 .00598 .00687 -.07649 D12 -3.13913 -.00015 .00010 -.00990 -.00981 -3.14893 D13 3.23262 .00009 -.00050 -.00777 -.00836 3.22426 D14 .00543 .00000 .00036 .00725 .00764 .01307 D15 .07174 .00007 -.00021 -.00196 -.00223 .06951 D16 3.12774 -.00002 .00065 .01306 .01377 3.14151 D17 -.00818 .00005 .00010 .00491 .00502 -.00316 D18 3.13592 .00000 -.00039 .00098 .00060 3.13652 D19 -3.14400 .00006 .00022 .00364 .00385 -3.14015 D20 .00010 .00001 -.00027 -.00030 -.00057 -.00047 D21 .01527 -.00006 -.00003 -.00238 -.00242 .01285 D22 3.14084 .00011 -.00032 .00371 .00337 3.14421 D23 3.15113 -.00006 -.00015 -.00111 -.00126 3.14986 D24 -.00649 .00011 -.00044 .00498 .00453 -.00196 D25 -.00018 -.00003 .00005 -.00140 -.00133 -.00152 D26 -3.14428 .00002 .00055 .00252 .00308 -3.14120 D27 3.14349 .00002 -.00029 -.00177 -.00206 3.14143 D28 -.00061 .00006 .00021 .00215 .00236 .00175 D29 .00145 .00001 -.00029 -.00473 -.00503 -.00358 D30 -3.12101 .00000 -.00057 -.01059 -.01117 -3.13219 D31 3.14096 -.00004 .00005 -.00436 -.00430 3.13666 D32 .01850 -.00005 -.00023 -.01022 -.01045 .00805 Item Value Threshold Converged? Maximum Force .003611 .000450 NO RMS Force .001254 .000300 NO Maximum Displacement .161982 .001800 NO RMS Displacement .035487 .001200 NO Predicted change in Energy=-2.076105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .796964 -2.629219 .416382 2 7 -.160068 -2.717432 .744739 3 1 -.122363 -2.678659 1.757652 4 7 -.942454 -1.679832 .321002 5 6 -.342377 -.416794 .032038 6 1 -1.491004 -1.996640 -.469958 7 6 .692687 2.152305 -.435894 8 6 -.805589 .356796 -1.056138 9 6 .656248 .114925 .870194 10 6 -.292046 1.630763 -1.274655 11 6 1.161378 1.389216 .631848 12 1 -1.580517 -.037546 -1.730968 13 1 1.036163 -.463675 1.724520 14 1 -.665386 2.227881 -2.120420 15 1 1.938199 1.795300 1.296791 16 1 1.097412 3.157544 -.617054 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.015632 .000000 3 H 1.626840 1.014356 .000000 4 N 1.983937 1.366856 1.932400 .000000 5 C 2.518064 2.415391 2.853452 1.427886 .000000 6 H 2.533881 1.940727 2.701958 1.013357 2.016744 7 C 4.858006 5.082855 5.367882 4.234601 2.809019 8 C 3.694967 3.620875 4.195021 2.462336 1.413199 9 C 2.784973 2.950315 3.032809 2.465484 1.408007 10 C 4.710945 4.796058 5.272077 3.732184 2.429500 11 C 4.040674 4.315498 4.411693 3.733871 2.425433 12 H 4.120716 3.915174 4.612175 2.704590 2.187466 13 H 2.541264 2.733196 2.499887 2.713637 2.183362 14 H 5.671442 5.737648 6.277615 4.616008 3.425159 15 H 4.653376 5.007218 4.947183 4.618102 3.419648 16 H 5.885991 6.160445 6.417815 5.333030 3.907711 6 7 8 9 10 6 H .000000 7 C 4.688647 .000000 8 C 2.520330 2.419377 .000000 9 C 3.296272 2.420353 2.430272 .000000 10 C 3.904240 1.394713 1.390852 2.792383 .000000 11 C 4.439947 1.393574 2.790008 1.391324 2.409469 12 H 2.331567 3.411762 1.100643 3.434008 2.156765 13 H 3.681344 3.410090 3.434717 1.099539 3.891768 14 H 4.610016 2.165110 2.157154 3.892951 1.100568 15 H 5.409219 2.163550 3.890237 2.156164 3.407844 16 H 5.769502 1.098694 3.414439 3.415269 2.166585 11 12 13 14 15 11 C .000000 12 H 3.890571 .000000 13 H 2.154719 4.355341 .000000 14 H 3.408138 2.474126 4.992325 .000000 15 H 1.100229 4.990793 2.469734 4.317767 .000000 16 H 2.165834 4.315172 4.312766 2.496365 2.495083 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.434951 .697233 1.142649 2 7 -2.791426 .270473 .292760 3 1 -3.012630 1.030848 -.341130 4 7 -1.852822 -.514597 -.316324 5 6 -.466133 -.237257 -.118751 6 1 -2.052390 -1.482373 -.091660 7 6 2.286823 .285740 .076935 8 6 .459340 -1.298083 .004857 9 6 .012191 1.086977 -.128440 10 6 1.820992 -1.028777 .093439 11 6 1.377696 1.336176 -.033157 12 1 .111824 -2.342282 .022119 13 1 -.684053 1.932681 -.223385 14 1 2.533781 -1.862695 .181544 15 1 1.739268 2.375210 -.046552 16 1 3.363442 .491585 .152075 ---------------------------------------------------------- Rotational constants (GHZ): 4.9508032 1.5169984 1.1868339 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.7130567909 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.68D-01 DiagD=T ESCF= 360.135907 Diff= 3.17D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 43.074461 Diff=-3.17D+01 RMSDP= 1.18D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.370163 Diff=-2.07D+00 RMSDP= 5.34D-03. It= 4 PL= 6.12D-03 DiagD=F ESCF= 19.458239 Diff=-2.91D-01 RMSDP= 6.61D-04. It= 5 PL= 3.72D-03 DiagD=F ESCF= 20.273997 Diff= 8.16D-02 RMSDP= 3.53D-04. It= 6 PL= 2.27D-03 DiagD=F ESCF= 20.262863 Diff=-1.11D-03 RMSDP= 4.79D-04. It= 7 PL= 1.88D-04 DiagD=F ESCF= 20.250059 Diff=-1.28D-03 RMSDP= 2.57D-05. It= 8 PL= 1.25D-04 DiagD=F ESCF= 20.257321 Diff= 7.26D-04 RMSDP= 1.36D-05. It= 9 PL= 7.85D-05 DiagD=F ESCF= 20.257305 Diff=-1.62D-06 RMSDP= 1.82D-05. It= 10 PL= 1.28D-05 DiagD=F ESCF= 20.257287 Diff=-1.78D-06 RMSDP= 2.10D-06. It= 11 PL= 8.00D-06 DiagD=F ESCF= 20.257296 Diff= 9.11D-07 RMSDP= 1.34D-06. Energy= .074445641206 NIter= 12. Dipole moment= .416009 .248218 .403271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000540660 -.001073853 .000459057 2 7 .000655874 -.000589461 .000238878 3 1 -.000385165 -.000134907 -.000676945 4 7 -.002704120 -.002344853 .000182541 5 6 -.001026197 .001628312 -.003447427 6 1 .000994463 -.000836944 .000395565 7 6 .000017771 -.000422627 .000128153 8 6 .000377056 .000815636 .001158860 9 6 .001631153 .001183960 .000517557 10 6 -.000339696 -.000196623 .000069269 11 6 .000521677 .001144732 -.000119078 12 1 .000047821 -.000080919 .000232616 13 1 .000461131 .000483430 .000710861 14 1 .000060295 .000009607 .000024232 15 1 .000176985 .000165838 .000143314 16 1 .000051612 .000248675 -.000017450 ------------------------------------------------------------------- Cartesian Forces: Max .003447427 RMS .000946369 Internal Forces: Max .005358270 RMS .001107462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 13 14 Trust test= 7.37D-01 RLast= 2.80D-01 DXMaxT set to 5.49D-01 Eigenvalues --- .00169 .01052 .01984 .02002 .02043 Eigenvalues --- .02074 .02105 .02119 .02189 .02209 Eigenvalues --- .02232 .03375 .06427 .13671 .15952 Eigenvalues --- .15980 .16009 .16034 .16222 .16585 Eigenvalues --- .18911 .21951 .22048 .23449 .25124 Eigenvalues --- .35267 .35305 .35315 .35350 .35417 Eigenvalues --- .35538 .36037 .39998 .41516 .44014 Eigenvalues --- .44274 .45620 .47713 .48066 .59903 Eigenvalues --- .70283 1.141271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.95264266D-04. Quartic linear search produced a step of -.24270. Iteration 1 RMS(Cart)= .02970469 RMS(Int)= .00064818 Iteration 2 RMS(Cart)= .00075742 RMS(Int)= .00003831 Iteration 3 RMS(Cart)= .00004352 RMS(Int)= .00001300 Iteration 4 RMS(Cart)= .00000305 RMS(Int)= .00001274 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91927 -.00075 -.00252 .00102 -.00150 1.91777 R2 1.91685 -.00070 -.00193 -.00050 -.00244 1.91442 R3 2.58298 .00122 .00150 -.00300 -.00150 2.58148 R4 2.69831 .00536 .00140 .00471 .00611 2.70442 R5 1.91497 -.00059 -.00089 -.00049 -.00138 1.91359 R6 2.67056 -.00065 -.00015 .00060 .00045 2.67101 R7 2.66075 .00394 .00294 .00198 .00493 2.66567 R8 2.63563 -.00004 -.00016 .00110 .00093 2.63656 R9 2.62833 -.00010 .00089 -.00111 -.00022 2.62811 R10 2.63347 -.00044 .00139 -.00129 .00009 2.63356 R11 2.62922 .00110 .00086 .00280 .00366 2.63288 R12 2.07991 -.00015 .00044 -.00058 -.00014 2.07977 R13 2.07783 .00046 .00087 .00055 .00142 2.07924 R14 2.07977 -.00003 .00014 -.00005 .00009 2.07986 R15 2.07913 .00027 .00089 .00030 .00119 2.08032 R16 2.07623 .00025 .00077 -.00001 .00077 2.07700 A1 1.85928 -.00013 -.00006 .00044 .00036 1.85964 A2 1.95327 .00186 .00098 .00589 .00686 1.96013 A3 1.87741 -.00030 -.00008 .00202 .00194 1.87934 A4 2.08709 .00393 .00061 .00653 .00711 2.09420 A5 1.89073 -.00201 -.00072 .00238 .00161 1.89234 A6 1.92418 -.00059 .00239 .00262 .00496 1.92914 A7 2.09704 -.00091 .00272 -.00076 .00192 2.09896 A8 2.10789 .00252 -.00105 .00211 .00102 2.10891 A9 2.07616 -.00163 -.00194 -.00208 -.00403 2.07212 A10 2.09596 .00101 .00161 .00084 .00246 2.09842 A11 2.10450 .00049 -.00002 .00108 .00106 2.10556 A12 2.08688 .00008 -.00024 -.00025 -.00050 2.08638 A13 2.09601 .00027 .00071 .00131 .00202 2.09803 A14 2.10676 -.00022 -.00012 -.00087 -.00099 2.10577 A15 2.10222 -.00070 -.00068 -.00129 -.00197 2.10024 A16 2.08496 -.00031 -.00095 .00040 -.00056 2.08441 A17 2.10466 .00071 -.00143 .00098 -.00046 2.10420 A18 2.08245 -.00098 .00070 -.00230 -.00161 2.08084 A19 2.09299 -.00030 .00032 -.00145 -.00113 2.09186 A20 2.08569 -.00019 -.00030 .00036 .00006 2.08575 A21 2.09257 .00004 -.00048 .00092 .00044 2.09301 A22 2.08386 .00018 .00060 -.00005 .00055 2.08441 A23 2.09793 -.00005 .00073 -.00078 -.00005 2.09788 A24 2.09838 -.00003 -.00048 .00104 .00056 2.09893 D1 -.46126 -.00059 .03140 -.10064 -.06925 -.53051 D2 1.57520 .00010 .03183 -.09560 -.06377 1.51143 D3 1.76218 -.00005 .03466 -.08903 -.05437 1.70781 D4 -2.48455 .00065 .03509 -.08399 -.04889 -2.53344 D5 2.48125 .00063 .00018 .07132 .07153 2.55278 D6 .27339 .00067 -.00168 .05957 .05788 .33127 D7 -.73077 .00017 -.00398 .05902 .05505 -.67572 D8 3.34455 .00021 -.00584 .04727 .04140 3.38596 D9 -3.22843 -.00018 -.00309 -.00982 -.01289 -3.24132 D10 -.01768 .00011 .00096 .00209 .00304 -.01464 D11 -.07649 -.00013 -.00167 -.00533 -.00699 -.08348 D12 -3.14893 .00016 .00238 .00658 .00895 -3.13998 D13 3.22426 .00029 .00203 .00876 .01079 3.23505 D14 .01307 -.00014 -.00185 -.00335 -.00520 .00787 D15 .06951 .00013 .00054 .00698 .00753 .07704 D16 3.14151 -.00030 -.00334 -.00512 -.00847 3.13304 D17 -.00316 -.00007 -.00122 -.00248 -.00370 -.00685 D18 3.13652 .00003 -.00015 -.00049 -.00064 3.13589 D19 -3.14015 -.00005 -.00093 -.00148 -.00241 -3.14256 D20 -.00047 .00004 .00014 .00051 .00065 .00018 D21 .01285 .00001 .00059 .00084 .00143 .01428 D22 3.14421 -.00004 -.00082 -.00362 -.00444 3.13977 D23 3.14986 .00000 .00031 -.00016 .00015 3.15001 D24 -.00196 -.00005 -.00110 -.00462 -.00572 -.00768 D25 -.00152 .00004 .00032 .00120 .00152 .00000 D26 -3.14120 -.00005 -.00075 -.00079 -.00154 -3.14274 D27 3.14143 .00012 .00050 .00383 .00433 3.14576 D28 .00175 .00003 -.00057 .00184 .00127 .00302 D29 -.00358 .00006 .00122 .00172 .00294 -.00064 D30 -3.13219 .00020 .00271 .00345 .00616 -3.12603 D31 3.13666 -.00002 .00104 -.00090 .00015 3.13680 D32 .00805 .00013 .00254 .00083 .00336 .01141 Item Value Threshold Converged? Maximum Force .005358 .000450 NO RMS Force .001107 .000300 NO Maximum Displacement .103289 .001800 NO RMS Displacement .029690 .001200 NO Predicted change in Energy=-1.129318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .788687 -2.672159 .445126 2 7 -.170128 -2.715811 .774770 3 1 -.133158 -2.623267 1.782923 4 7 -.931744 -1.689815 .291659 5 6 -.328203 -.424141 .005470 6 1 -1.449473 -2.026017 -.511050 7 6 .693688 2.159765 -.436470 8 6 -.801149 .363992 -1.068294 9 6 .672866 .106036 .846069 10 6 -.295860 1.643330 -1.273545 11 6 1.172536 1.386749 .619621 12 1 -1.582728 -.022848 -1.739665 13 1 1.057217 -.478095 1.695597 14 1 -.678423 2.249700 -2.108598 15 1 1.950439 1.789546 1.286337 16 1 1.091680 3.169719 -.608560 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014838 .000000 3 H 1.625389 1.013067 .000000 4 N 1.987067 1.366061 1.932082 .000000 5 C 2.548397 2.422511 2.834349 1.431117 .000000 6 H 2.518160 1.940584 2.711402 1.012628 2.022386 7 C 4.912609 5.097501 5.337300 4.241635 2.813564 8 C 3.746496 3.644208 4.183224 2.466708 1.413436 9 C 2.809367 2.945937 2.996075 2.471280 1.410614 10 C 4.770065 4.818040 5.250935 3.736853 2.431330 11 C 4.080751 4.319470 4.374738 3.741765 2.430787 12 H 4.173221 3.945867 4.612164 2.707183 2.186405 13 H 2.539627 2.713240 2.454868 2.719426 2.186054 14 H 5.735732 5.764415 6.259957 4.620085 3.426568 15 H 4.686590 5.005672 4.905190 4.626264 3.425382 16 H 5.943871 6.176182 6.385773 5.340385 3.912663 6 7 8 9 10 6 H .000000 7 C 4.703134 .000000 8 C 2.538304 2.420442 .000000 9 C 3.300264 2.421392 2.429824 .000000 10 C 3.921267 1.395208 1.390738 2.791857 .000000 11 C 4.449756 1.393620 2.791151 1.393261 2.409585 12 H 2.353708 3.412358 1.100568 3.433706 2.156257 13 H 3.680876 3.411183 3.435365 1.100289 3.891924 14 H 4.629087 2.164899 2.157126 3.892471 1.100615 15 H 5.417428 2.164383 3.892009 2.158758 3.408847 16 H 5.784690 1.099100 3.415591 3.417236 2.167334 11 12 13 14 15 11 C .000000 12 H 3.891617 .000000 13 H 2.156077 4.356328 .000000 14 H 3.407919 2.473531 4.992516 .000000 15 H 1.100858 4.992468 2.471343 4.318361 .000000 16 H 2.166552 4.315593 4.314728 2.495959 2.496594 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.489924 .709191 1.120752 2 7 -2.803667 .281039 .255797 3 1 -2.974770 1.037991 -.395395 4 7 -1.854184 -.532672 -.294185 5 6 -.465836 -.246534 -.097436 6 1 -2.060556 -1.488515 -.031142 7 6 2.290301 .294734 .066522 8 6 .470420 -1.300033 .009170 9 6 .007425 1.082255 -.110756 10 6 1.831329 -1.022739 .081178 11 6 1.374132 1.340484 -.029493 12 1 .130502 -2.346732 .020534 13 1 -.694095 1.925117 -.200696 14 1 2.550396 -1.852624 .155919 15 1 1.729645 2.382233 -.045561 16 1 3.367127 .505775 .129197 ---------------------------------------------------------- Rotational constants (GHZ): 4.9617631 1.5116326 1.1804806 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5417855213 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.67D-01 DiagD=T ESCF= 359.968757 Diff= 3.17D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.908306 Diff=-3.17D+01 RMSDP= 1.17D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.312461 Diff=-2.06D+00 RMSDP= 5.32D-03. It= 4 PL= 7.19D-03 DiagD=F ESCF= 19.429712 Diff=-2.88D-01 RMSDP= 6.68D-04. It= 5 PL= 4.39D-03 DiagD=F ESCF= 20.239697 Diff= 8.10D-02 RMSDP= 3.65D-04. It= 6 PL= 2.68D-03 DiagD=F ESCF= 20.228088 Diff=-1.16D-03 RMSDP= 5.18D-04. It= 7 PL= 1.88D-04 DiagD=F ESCF= 20.213501 Diff=-1.46D-03 RMSDP= 2.58D-05. It= 8 PL= 1.22D-04 DiagD=F ESCF= 20.221917 Diff= 8.42D-04 RMSDP= 1.31D-05. It= 9 PL= 7.76D-05 DiagD=F ESCF= 20.221902 Diff=-1.54D-06 RMSDP= 1.73D-05. It= 10 PL= 1.22D-05 DiagD=F ESCF= 20.221885 Diff=-1.62D-06 RMSDP= 1.62D-06. It= 11 PL= 7.48D-06 DiagD=F ESCF= 20.221894 Diff= 8.91D-07 RMSDP= 8.52D-07. Energy= .074315538760 NIter= 12. Dipole moment= .407702 .253437 .419395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000155622 -.000261158 .000019523 2 7 -.000401148 -.000133621 -.000866818 3 1 -.000451708 -.000174275 .000198586 4 7 -.000461909 .000540182 -.000159981 5 6 -.000327674 .000817054 -.000476636 6 1 .001076678 -.000311146 .000058880 7 6 -.000278061 -.000683040 .000185383 8 6 -.000035628 -.000388470 .001512505 9 6 .000783645 .001377156 -.000761727 10 6 .000461314 -.000293346 .000252600 11 6 -.000560352 -.000879559 -.000000911 12 1 .000136520 -.000198763 .000040945 13 1 .000439878 .000878571 .000097868 14 1 -.000016040 -.000046586 .000055685 15 1 -.000171930 -.000171769 -.000182059 16 1 -.000037964 -.000071231 .000026154 ------------------------------------------------------------------- Cartesian Forces: Max .001512505 RMS .000516159 Internal Forces: Max .002900507 RMS .000721051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 12 13 14 15 Trust test= 1.15D+00 RLast= 1.69D-01 DXMaxT set to 5.49D-01 Eigenvalues --- .00223 .00848 .01996 .02008 .02045 Eigenvalues --- .02086 .02116 .02122 .02189 .02219 Eigenvalues --- .02273 .03363 .06338 .13728 .15944 Eigenvalues --- .15983 .16015 .16033 .16369 .16545 Eigenvalues --- .18915 .21982 .22055 .23442 .25130 Eigenvalues --- .35296 .35307 .35340 .35361 .35495 Eigenvalues --- .35788 .36115 .41026 .42454 .44032 Eigenvalues --- .44281 .45760 .47552 .48115 .59714 Eigenvalues --- .75607 .982041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.89967750D-05. Quartic linear search produced a step of .13902. Iteration 1 RMS(Cart)= .02047440 RMS(Int)= .00023016 Iteration 2 RMS(Cart)= .00031977 RMS(Int)= .00000606 Iteration 3 RMS(Cart)= .00000936 RMS(Int)= .00000244 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91777 -.00016 -.00021 -.00155 -.00176 1.91600 R2 1.91442 .00017 -.00034 -.00022 -.00056 1.91386 R3 2.58148 -.00036 -.00021 -.00063 -.00084 2.58064 R4 2.70442 .00032 .00085 -.00077 .00008 2.70450 R5 1.91359 -.00049 -.00019 -.00076 -.00095 1.91264 R6 2.67101 -.00176 .00006 -.00148 -.00142 2.66959 R7 2.66567 .00074 .00068 .00035 .00103 2.66671 R8 2.63656 -.00083 .00013 -.00083 -.00071 2.63586 R9 2.62811 -.00067 -.00003 -.00025 -.00028 2.62784 R10 2.63356 -.00083 .00001 -.00018 -.00017 2.63339 R11 2.63288 -.00158 .00051 -.00185 -.00134 2.63154 R12 2.07977 -.00005 -.00002 .00017 .00015 2.07992 R13 2.07924 -.00024 .00020 -.00037 -.00018 2.07907 R14 2.07986 -.00006 .00001 .00004 .00006 2.07992 R15 2.08032 -.00029 .00017 -.00032 -.00015 2.08017 R16 2.07700 -.00008 .00011 .00011 .00022 2.07722 A1 1.85964 .00019 .00005 .00187 .00191 1.86155 A2 1.96013 .00046 .00095 .00097 .00192 1.96205 A3 1.87934 -.00010 .00027 .00145 .00171 1.88105 A4 2.09420 .00274 .00099 .00347 .00446 2.09866 A5 1.89234 -.00133 .00022 -.00424 -.00403 1.88831 A6 1.92914 -.00093 .00069 -.00335 -.00266 1.92648 A7 2.09896 -.00259 .00027 -.00395 -.00369 2.09527 A8 2.10891 .00290 .00014 .00459 .00473 2.11364 A9 2.07212 -.00030 -.00056 -.00055 -.00112 2.07101 A10 2.09842 .00031 .00034 .00069 .00104 2.09946 A11 2.10556 -.00008 .00015 -.00044 -.00029 2.10527 A12 2.08638 .00001 -.00007 -.00009 -.00016 2.08622 A13 2.09803 -.00006 .00028 .00014 .00042 2.09845 A14 2.10577 .00013 -.00014 .00026 .00012 2.10589 A15 2.10024 -.00035 -.00027 -.00076 -.00104 2.09921 A16 2.08441 .00004 -.00008 .00011 .00003 2.08444 A17 2.10420 .00102 -.00006 .00258 .00251 2.10671 A18 2.08084 -.00096 -.00022 -.00270 -.00292 2.07792 A19 2.09186 .00007 -.00016 .00032 .00016 2.09202 A20 2.08575 .00001 .00001 .00013 .00014 2.08588 A21 2.09301 -.00001 .00006 .00018 .00024 2.09325 A22 2.08441 -.00012 .00008 -.00044 -.00036 2.08404 A23 2.09788 .00000 -.00001 -.00006 -.00006 2.09781 A24 2.09893 -.00001 .00008 .00014 .00022 2.09915 D1 -.53051 .00006 -.00963 .00177 -.00786 -.53836 D2 1.51143 .00049 -.00887 .00551 -.00335 1.50808 D3 1.70781 -.00020 -.00756 -.00426 -.01182 1.69598 D4 -2.53344 .00023 -.00680 -.00052 -.00732 -2.54076 D5 2.55278 .00005 .00994 .03027 .04022 2.59300 D6 .33127 .00045 .00805 .03673 .04478 .37605 D7 -.67572 .00007 .00765 .03143 .03908 -.63664 D8 3.38596 .00047 .00576 .03789 .04364 3.42960 D9 -3.24132 .00024 -.00179 .00159 -.00020 -3.24152 D10 -.01464 .00005 .00042 .00020 .00062 -.01402 D11 -.08348 .00007 -.00097 -.00177 -.00274 -.08622 D12 -3.13998 -.00012 .00124 -.00316 -.00192 -3.14190 D13 3.23505 .00007 .00150 -.00011 .00139 3.23645 D14 .00787 -.00002 -.00072 .00086 .00014 .00801 D15 .07704 .00001 .00105 .00091 .00196 .07900 D16 3.13304 -.00008 -.00118 .00187 .00070 3.13374 D17 -.00685 .00005 -.00051 .00172 .00120 -.00565 D18 3.13589 .00003 -.00009 .00038 .00030 3.13618 D19 -3.14256 .00002 -.00034 .00105 .00072 -3.14185 D20 .00018 .00001 .00009 -.00028 -.00019 -.00001 D21 .01428 -.00006 .00020 -.00149 -.00129 .01299 D22 3.13977 .00010 -.00062 .00183 .00122 3.14099 D23 3.15001 -.00004 .00002 -.00083 -.00081 3.14921 D24 -.00768 .00012 -.00079 .00249 .00170 -.00598 D25 .00000 -.00001 .00021 -.00064 -.00043 -.00043 D26 -3.14274 .00001 -.00021 .00069 .00048 -3.14226 D27 3.14576 -.00002 .00060 -.00210 -.00150 3.14427 D28 .00302 -.00001 .00018 -.00077 -.00059 .00243 D29 -.00064 .00000 .00041 -.00065 -.00024 -.00088 D30 -3.12603 .00004 .00086 -.00170 -.00084 -3.12687 D31 3.13680 .00001 .00002 .00081 .00083 3.13763 D32 .01141 .00005 .00047 -.00024 .00022 .01164 Item Value Threshold Converged? Maximum Force .002901 .000450 NO RMS Force .000721 .000300 NO Maximum Displacement .075767 .001800 NO RMS Displacement .020474 .001200 NO Predicted change in Energy=-5.111035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .787503 -2.675325 .487561 2 7 -.178923 -2.713479 .791813 3 1 -.170197 -2.613472 1.799595 4 7 -.927304 -1.693236 .278059 5 6 -.323813 -.425671 .000030 6 1 -1.413871 -2.038822 -.539386 7 6 .689730 2.163393 -.431975 8 6 -.805093 .368704 -1.064405 9 6 .682418 .101893 .837021 10 6 -.303767 1.650076 -1.265660 11 6 1.177411 1.384530 .615627 12 1 -1.589348 -.016494 -1.733728 13 1 1.076392 -.484702 1.680300 14 1 -.693074 2.260600 -2.094587 15 1 1.959637 1.783990 1.279152 16 1 1.084574 3.175297 -.600571 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013905 .000000 3 H 1.625561 1.012769 .000000 4 N 1.987197 1.365618 1.932645 .000000 5 C 2.556101 2.425279 2.836988 1.431161 .000000 6 H 2.511136 1.937098 2.710678 1.012124 2.020260 7 C 4.926286 5.102557 5.342080 4.241760 2.813743 8 C 3.769758 3.652052 4.183176 2.463481 1.412687 9 C 2.801090 2.944532 3.004448 2.475101 1.411161 10 C 4.793094 4.825908 5.252758 3.734916 2.431275 11 C 4.080546 4.320227 4.381992 3.743851 2.430939 12 H 4.201539 3.954919 4.608975 2.701306 2.185160 13 H 2.510958 2.707890 2.469793 2.727935 2.188005 14 H 5.763935 5.773830 6.260561 4.617047 3.426343 15 H 4.678248 5.003815 4.913729 4.629007 3.425332 16 H 5.958360 6.181653 6.391017 5.340622 3.912958 6 7 8 9 10 6 H .000000 7 C 4.700562 .000000 8 C 2.538195 2.419787 .000000 9 C 3.297208 2.420782 2.428847 .000000 10 C 3.920174 1.394835 1.390591 2.791183 .000000 11 C 4.446137 1.393531 2.790113 1.392549 2.409076 12 H 2.355219 3.411842 1.100648 3.432737 2.156214 13 H 3.680177 3.409343 3.435359 1.100195 3.891118 14 H 4.628523 2.164688 2.157103 3.891827 1.100644 15 H 5.413088 2.164386 3.890890 2.157828 3.408373 16 H 5.782128 1.099216 3.415105 3.416755 2.167056 11 12 13 14 15 11 C .000000 12 H 3.890668 .000000 13 H 2.153547 4.356716 .000000 14 H 3.407561 2.473597 4.991740 .000000 15 H 1.100777 4.991441 2.467389 4.318118 .000000 16 H 2.166703 4.315255 4.312544 2.495753 2.496965 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.505837 .740352 1.090671 2 7 -2.808415 .285098 .236743 3 1 -2.978342 1.019703 -.439410 4 7 -1.852720 -.543073 -.278712 5 6 -.465106 -.248791 -.088594 6 1 -2.057198 -1.487491 .022382 7 6 2.291072 .297557 .060188 8 6 .473999 -1.299626 .008939 9 6 .006303 1.081249 -.100567 10 6 1.834707 -1.020433 .074275 11 6 1.372305 1.341678 -.027038 12 1 .135623 -2.346901 .020864 13 1 -.694855 1.925078 -.182780 14 1 2.555589 -1.849321 .142772 15 1 1.725300 2.384225 -.041215 16 1 3.367977 .510373 .117286 ---------------------------------------------------------- Rotational constants (GHZ): 4.9714550 1.5107356 1.1784437 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5399707142 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.66D-01 DiagD=T ESCF= 359.444327 Diff= 3.16D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.789034 Diff=-3.17D+01 RMSDP= 1.17D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.266492 Diff=-2.05D+00 RMSDP= 5.28D-03. It= 4 PL= 6.86D-03 DiagD=F ESCF= 19.414749 Diff=-2.85D-01 RMSDP= 6.50D-04. It= 5 PL= 4.20D-03 DiagD=F ESCF= 20.216296 Diff= 8.02D-02 RMSDP= 3.54D-04. It= 6 PL= 2.57D-03 DiagD=F ESCF= 20.205342 Diff=-1.10D-03 RMSDP= 5.01D-04. It= 7 PL= 1.86D-04 DiagD=F ESCF= 20.191627 Diff=-1.37D-03 RMSDP= 2.55D-05. It= 8 PL= 1.23D-04 DiagD=F ESCF= 20.199517 Diff= 7.89D-04 RMSDP= 1.28D-05. It= 9 PL= 7.78D-05 DiagD=F ESCF= 20.199502 Diff=-1.48D-06 RMSDP= 1.69D-05. It= 10 PL= 1.20D-05 DiagD=F ESCF= 20.199487 Diff=-1.54D-06 RMSDP= 1.61D-06. It= 11 PL= 7.37D-06 DiagD=F ESCF= 20.199495 Diff= 8.40D-07 RMSDP= 8.57D-07. Energy= .074233222356 NIter= 12. Dipole moment= .399794 .267592 .416530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000470042 -.000073946 -.000117297 2 7 -.000672178 -.000213696 -.000617356 3 1 -.000396358 -.000008867 .000284405 4 7 -.000081371 .000480652 .000038123 5 6 .000419751 .000516484 .000559119 6 1 .000310954 -.000253009 -.000300192 7 6 -.000030550 -.000261482 .000102806 8 6 -.000349235 -.000336980 .000601869 9 6 .000250503 .000441959 -.000650153 10 6 .000302544 -.000142203 .000104914 11 6 -.000314616 -.000388832 -.000071313 12 1 .000060898 -.000082142 .000001915 13 1 .000243202 .000594678 .000067607 14 1 -.000027347 -.000066155 .000063185 15 1 -.000130714 -.000075042 -.000136905 16 1 -.000055525 -.000131420 .000069274 ------------------------------------------------------------------- Cartesian Forces: Max .000672178 RMS .000317619 Internal Forces: Max .002120240 RMS .000466940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 Trust test= 1.61D+00 RLast= 8.64D-02 DXMaxT set to 5.49D-01 Eigenvalues --- .00259 .00479 .01996 .02021 .02046 Eigenvalues --- .02098 .02116 .02125 .02190 .02219 Eigenvalues --- .02272 .03247 .06313 .13764 .15969 Eigenvalues --- .15982 .16015 .16051 .16295 .16470 Eigenvalues --- .18939 .21979 .22058 .23453 .25795 Eigenvalues --- .35295 .35313 .35339 .35366 .35495 Eigenvalues --- .35705 .36083 .39652 .42519 .43940 Eigenvalues --- .44689 .45788 .47950 .50096 .55355 Eigenvalues --- .64835 .949581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43309876D-05. Quartic linear search produced a step of 1.43353. Iteration 1 RMS(Cart)= .03816745 RMS(Int)= .00086354 Iteration 2 RMS(Cart)= .00111647 RMS(Int)= .00002655 Iteration 3 RMS(Cart)= .00005829 RMS(Int)= .00000486 Iteration 4 RMS(Cart)= .00000341 RMS(Int)= .00000389 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91600 .00048 -.00253 .00192 -.00061 1.91539 R2 1.91386 .00028 -.00081 .00052 -.00029 1.91357 R3 2.58064 -.00028 -.00120 .00015 -.00105 2.57959 R4 2.70450 .00008 .00012 -.00106 -.00095 2.70355 R5 1.91264 .00018 -.00137 .00126 -.00011 1.91253 R6 2.66959 -.00074 -.00203 .00066 -.00137 2.66823 R7 2.66671 .00011 .00148 -.00112 .00037 2.66708 R8 2.63586 -.00043 -.00101 .00004 -.00097 2.63488 R9 2.62784 -.00036 -.00040 .00020 -.00020 2.62764 R10 2.63339 -.00051 -.00024 -.00024 -.00048 2.63291 R11 2.63154 -.00074 -.00193 .00055 -.00137 2.63016 R12 2.07992 -.00002 .00022 .00017 .00038 2.08031 R13 2.07907 -.00018 -.00025 -.00009 -.00035 2.07872 R14 2.07992 -.00007 .00008 -.00020 -.00012 2.07979 R15 2.08017 -.00020 -.00022 -.00001 -.00023 2.07994 R16 2.07722 -.00015 .00032 -.00036 -.00004 2.07717 A1 1.86155 .00018 .00274 .00014 .00287 1.86442 A2 1.96205 .00026 .00276 .00091 .00367 1.96572 A3 1.88105 -.00029 .00245 -.00382 -.00138 1.87968 A4 2.09866 .00159 .00639 .00006 .00646 2.10512 A5 1.88831 -.00066 -.00577 .00037 -.00539 1.88291 A6 1.92648 -.00061 -.00381 .00056 -.00325 1.92323 A7 2.09527 -.00205 -.00529 -.00307 -.00835 2.08691 A8 2.11364 .00212 .00677 .00253 .00930 2.12294 A9 2.07101 -.00007 -.00160 .00055 -.00105 2.06996 A10 2.09946 .00010 .00149 -.00044 .00104 2.10050 A11 2.10527 -.00005 -.00042 .00012 -.00030 2.10497 A12 2.08622 -.00002 -.00022 -.00022 -.00045 2.08577 A13 2.09845 -.00011 .00060 -.00042 .00018 2.09863 A14 2.10589 .00015 .00018 .00041 .00058 2.10647 A15 2.09921 -.00012 -.00149 .00073 -.00076 2.09845 A16 2.08444 .00003 .00005 -.00030 -.00026 2.08419 A17 2.10671 .00069 .00360 .00047 .00407 2.11078 A18 2.07792 -.00058 -.00419 -.00008 -.00427 2.07365 A19 2.09202 .00008 .00023 .00052 .00075 2.09277 A20 2.08588 -.00003 .00019 -.00063 -.00044 2.08544 A21 2.09325 -.00008 .00035 -.00085 -.00050 2.09275 A22 2.08404 -.00007 -.00052 .00044 -.00008 2.08396 A23 2.09781 .00005 -.00009 .00077 .00068 2.09849 A24 2.09915 -.00003 .00032 -.00055 -.00023 2.09892 D1 -.53836 .00013 -.01126 .02638 .01511 -.52325 D2 1.50808 .00032 -.00480 .02467 .01987 1.52796 D3 1.69598 -.00003 -.01695 .02760 .01065 1.70663 D4 -2.54076 .00017 -.01049 .02590 .01541 -2.52535 D5 2.59300 .00008 .05766 .00935 .06701 2.66001 D6 .37605 .00022 .06419 .00819 .07239 .44844 D7 -.63664 .00013 .05603 .00958 .06560 -.57103 D8 3.42960 .00027 .06256 .00842 .07098 3.50058 D9 -3.24152 .00019 -.00029 .00030 .00002 -3.24150 D10 -.01402 .00003 .00088 -.00003 .00085 -.01317 D11 -.08622 .00009 -.00392 .00155 -.00236 -.08858 D12 -3.14190 -.00007 -.00275 .00122 -.00154 -3.14344 D13 3.23645 .00005 .00200 -.00020 .00181 3.23826 D14 .00801 -.00001 .00020 -.00015 .00005 .00806 D15 .07900 -.00002 .00280 -.00267 .00014 .07914 D16 3.13374 -.00007 .00100 -.00262 -.00162 3.13212 D17 -.00565 .00002 .00172 -.00077 .00095 -.00470 D18 3.13618 .00003 .00042 .00205 .00247 3.13865 D19 -3.14185 .00000 .00103 -.00186 -.00083 -3.14268 D20 -.00001 .00001 -.00027 .00096 .00068 .00067 D21 .01299 -.00004 -.00185 .00049 -.00136 .01164 D22 3.14099 .00006 .00174 -.00074 .00101 3.14200 D23 3.14921 -.00001 -.00115 .00158 .00043 3.14963 D24 -.00598 .00009 .00244 .00035 .00279 -.00319 D25 -.00043 .00000 -.00061 .00058 -.00003 -.00046 D26 -3.14226 -.00001 .00069 -.00224 -.00155 -3.14382 D27 3.14427 .00000 -.00214 .00228 .00013 3.14440 D28 .00243 -.00001 -.00084 -.00054 -.00138 .00105 D29 -.00088 -.00001 -.00034 -.00012 -.00046 -.00134 D30 -3.12687 .00004 -.00120 .00230 .00110 -3.12577 D31 3.13763 -.00001 .00119 -.00182 -.00063 3.13700 D32 .01164 .00004 .00032 .00061 .00093 .01256 Item Value Threshold Converged? Maximum Force .002120 .000450 NO RMS Force .000467 .000300 NO Maximum Displacement .156081 .001800 NO RMS Displacement .038162 .001200 NO Predicted change in Energy=-5.970395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .792140 -2.666562 .571686 2 7 -.191321 -2.711427 .812811 3 1 -.251316 -2.611397 1.818686 4 7 -.916401 -1.700331 .251265 5 6 -.313109 -.429980 -.011479 6 1 -1.353058 -2.059970 -.587939 7 6 .684413 2.167974 -.428201 8 6 -.811079 .374477 -1.059581 9 6 .702303 .092968 .817610 10 6 -.317360 1.659711 -1.254182 11 6 1.188578 1.379452 .603921 12 1 -1.601849 -.007226 -1.723553 13 1 1.111882 -.496979 1.650817 14 1 -.721100 2.277257 -2.070825 15 1 1.977547 1.775057 1.261543 16 1 1.072185 3.183809 -.589256 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013583 .000000 3 H 1.626916 1.012615 .000000 4 N 1.988814 1.365061 1.931110 .000000 5 C 2.562022 2.428845 2.848140 1.430660 .000000 6 H 2.512878 1.932908 2.703656 1.012065 2.017590 7 C 4.938028 5.110341 5.363439 4.241234 2.813907 8 C 3.805162 3.662343 4.184877 2.456469 1.411964 9 C 2.771923 2.943335 3.037291 2.481304 1.411355 10 C 4.825082 4.836858 5.262057 3.730295 2.431283 11 C 4.065518 4.322390 4.413143 3.747048 2.430602 12 H 4.251044 3.966792 4.599251 2.690047 2.184210 13 H 2.444146 2.702660 2.521359 2.742395 2.190505 14 H 5.806384 5.786449 6.264817 4.609929 3.425856 15 H 4.648556 5.003387 4.951688 4.633995 3.424890 16 H 5.971017 6.189995 6.413599 5.340016 3.913097 6 7 8 9 10 6 H .000000 7 C 4.695990 .000000 8 C 2.538251 2.419043 .000000 9 C 3.291690 2.420334 2.427636 .000000 10 C 3.918236 1.394319 1.390487 2.790469 .000000 11 C 4.439603 1.393279 2.788520 1.391822 2.408099 12 H 2.359084 3.411221 1.100851 3.431715 2.156131 13 H 3.678437 3.406908 3.435618 1.100012 3.890124 14 H 4.627078 2.164630 2.156683 3.891047 1.100579 15 H 5.405640 2.163749 3.889174 2.157022 3.407165 16 H 5.777458 1.099193 3.414708 3.416047 2.166988 11 12 13 14 15 11 C .000000 12 H 3.889280 .000000 13 H 2.150086 4.357817 .000000 14 H 3.406933 2.472888 4.990674 .000000 15 H 1.100655 4.989930 2.462328 4.317357 .000000 16 H 2.166315 4.315065 4.309025 2.496549 2.495940 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.521151 .810608 1.025581 2 7 -2.815382 .290651 .206788 3 1 -2.998247 .969882 -.521631 4 7 -1.849816 -.558836 -.250865 5 6 -.464161 -.250402 -.073057 6 1 -2.051393 -1.482275 .110939 7 6 2.292531 .300667 .049597 8 6 .478148 -1.298742 .008672 9 6 .005136 1.080608 -.082809 10 6 1.838901 -1.017738 .061986 11 6 1.370694 1.342891 -.022584 12 1 .141668 -2.346849 .019978 13 1 -.694491 1.926445 -.154279 14 1 2.561353 -1.846123 .117817 15 1 1.721650 2.386014 -.035460 16 1 3.369500 .515894 .094764 ---------------------------------------------------------- Rotational constants (GHZ): 4.9870382 1.5094568 1.1754315 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5361394713 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.68D-01 DiagD=T ESCF= 360.648377 Diff= 3.17D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.969472 Diff=-3.18D+01 RMSDP= 1.18D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.289327 Diff=-2.07D+00 RMSDP= 5.34D-03. It= 4 PL= 6.93D-03 DiagD=F ESCF= 19.387177 Diff=-2.90D-01 RMSDP= 6.71D-04. It= 5 PL= 4.24D-03 DiagD=F ESCF= 20.198897 Diff= 8.12D-02 RMSDP= 3.66D-04. It= 6 PL= 2.59D-03 DiagD=F ESCF= 20.187143 Diff=-1.18D-03 RMSDP= 5.18D-04. It= 7 PL= 1.95D-04 DiagD=F ESCF= 20.172450 Diff=-1.47D-03 RMSDP= 2.65D-05. It= 8 PL= 1.24D-04 DiagD=F ESCF= 20.180920 Diff= 8.47D-04 RMSDP= 1.34D-05. It= 9 PL= 7.83D-05 DiagD=F ESCF= 20.180904 Diff=-1.61D-06 RMSDP= 1.77D-05. It= 10 PL= 1.16D-05 DiagD=F ESCF= 20.180887 Diff=-1.69D-06 RMSDP= 1.64D-06. It= 11 PL= 7.07D-06 DiagD=F ESCF= 20.180896 Diff= 9.27D-07 RMSDP= 8.64D-07. Energy= .074164870645 NIter= 12. Dipole moment= .384282 .291543 .390405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000506619 .000226765 -.000151587 2 7 -.000566761 -.000334994 -.000018137 3 1 -.000027228 -.000003967 .000375586 4 7 .000302092 -.000030282 .000028144 5 6 .000901392 .000197767 .001295268 6 1 -.000381161 -.000038872 -.000552235 7 6 .000170798 .000240536 .000153555 8 6 -.000578693 .000214715 -.000651702 9 6 -.000313101 -.000526906 -.000233173 10 6 -.000076246 -.000175091 -.000148508 11 6 .000028276 .000232930 -.000040116 12 1 .000038696 .000052616 .000005718 13 1 .000028117 .000131942 -.000002124 14 1 .000001664 -.000019255 .000005783 15 1 -.000014407 -.000038871 -.000057841 16 1 -.000020056 -.000129033 -.000008630 ------------------------------------------------------------------- Cartesian Forces: Max .001295268 RMS .000338112 Internal Forces: Max .000731290 RMS .000198769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 17 Trust test= 1.14D+00 RLast= 1.43D-01 DXMaxT set to 5.49D-01 Eigenvalues --- .00233 .00427 .01997 .02018 .02046 Eigenvalues --- .02104 .02117 .02127 .02190 .02224 Eigenvalues --- .02271 .03265 .06323 .13776 .15958 Eigenvalues --- .15985 .16015 .16049 .16288 .16752 Eigenvalues --- .18956 .21987 .22050 .23459 .25831 Eigenvalues --- .35296 .35309 .35339 .35356 .35484 Eigenvalues --- .35635 .36089 .38639 .42179 .43872 Eigenvalues --- .44840 .45957 .48012 .48948 .58857 Eigenvalues --- .66001 .948381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.14716874D-06. Quartic linear search produced a step of .11391. Iteration 1 RMS(Cart)= .00614347 RMS(Int)= .00003481 Iteration 2 RMS(Cart)= .00004100 RMS(Int)= .00000075 Iteration 3 RMS(Cart)= .00000049 RMS(Int)= .00000067 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91539 .00054 -.00007 .00065 .00058 1.91597 R2 1.91357 .00037 -.00003 .00074 .00071 1.91427 R3 2.57959 .00012 -.00012 .00018 .00006 2.57965 R4 2.70355 .00017 -.00011 .00006 -.00004 2.70351 R5 1.91253 .00064 -.00001 .00071 .00070 1.91322 R6 2.66823 .00073 -.00016 .00118 .00102 2.66925 R7 2.66708 -.00042 .00004 -.00081 -.00077 2.66630 R8 2.63488 .00019 -.00011 .00044 .00033 2.63521 R9 2.62764 -.00011 -.00002 -.00028 -.00031 2.62733 R10 2.63291 .00001 -.00005 -.00006 -.00012 2.63280 R11 2.63016 .00025 -.00016 .00052 .00037 2.63053 R12 2.08031 -.00005 .00004 -.00017 -.00013 2.08018 R13 2.07872 -.00006 -.00004 -.00007 -.00011 2.07861 R14 2.07979 -.00002 -.00001 -.00003 -.00004 2.07975 R15 2.07994 -.00006 -.00003 -.00006 -.00008 2.07985 R16 2.07717 -.00013 .00000 -.00019 -.00019 2.07698 A1 1.86442 .00004 .00033 -.00048 -.00015 1.86427 A2 1.96572 -.00033 .00042 -.00179 -.00137 1.96434 A3 1.87968 .00008 -.00016 .00052 .00036 1.88004 A4 2.10512 .00011 .00074 -.00001 .00073 2.10585 A5 1.88291 .00018 -.00061 .00085 .00023 1.88315 A6 1.92323 -.00020 -.00037 -.00044 -.00081 1.92243 A7 2.08691 -.00066 -.00095 -.00124 -.00220 2.08472 A8 2.12294 .00054 .00106 .00099 .00205 2.12499 A9 2.06996 .00012 -.00012 .00047 .00035 2.07031 A10 2.10050 -.00012 .00012 -.00038 -.00026 2.10024 A11 2.10497 -.00002 -.00003 .00003 .00000 2.10497 A12 2.08577 .00001 -.00005 .00004 -.00001 2.08576 A13 2.09863 -.00010 .00002 -.00031 -.00029 2.09834 A14 2.10647 .00010 .00007 .00015 .00022 2.10669 A15 2.09845 .00010 -.00009 .00038 .00030 2.09874 A16 2.08419 .00001 -.00003 .00001 -.00002 2.08417 A17 2.11078 .00017 .00046 .00041 .00087 2.11165 A18 2.07365 -.00007 -.00049 -.00009 -.00058 2.07307 A19 2.09277 .00002 .00009 .00004 .00012 2.09289 A20 2.08544 .00000 -.00005 -.00007 -.00012 2.08533 A21 2.09275 -.00005 -.00006 -.00004 -.00010 2.09265 A22 2.08396 -.00006 -.00001 -.00010 -.00011 2.08384 A23 2.09849 -.00001 .00008 -.00002 .00006 2.09855 A24 2.09892 .00000 -.00003 -.00002 -.00005 2.09887 D1 -.52325 .00011 .00172 .00654 .00826 -.51499 D2 1.52796 .00002 .00226 .00525 .00751 1.53547 D3 1.70663 .00009 .00121 .00674 .00795 1.71458 D4 -2.52535 .00000 .00175 .00544 .00720 -2.51815 D5 2.66001 .00004 .00763 .00018 .00781 2.66782 D6 .44844 -.00011 .00825 -.00061 .00764 .45607 D7 -.57103 .00013 .00747 .00309 .01057 -.56047 D8 3.50058 -.00002 .00809 .00230 .01039 3.51097 D9 -3.24150 .00013 .00000 .00364 .00364 -3.23786 D10 -.01317 .00002 .00010 .00079 .00088 -.01229 D11 -.08858 .00008 -.00027 .00229 .00202 -.08656 D12 -3.14344 -.00003 -.00018 -.00057 -.00074 -3.14418 D13 3.23826 -.00005 .00021 -.00311 -.00291 3.23535 D14 .00806 .00000 .00001 -.00031 -.00031 .00775 D15 .07914 -.00005 .00002 -.00237 -.00236 .07678 D16 3.13212 .00000 -.00018 .00043 .00024 3.13237 D17 -.00470 .00001 .00011 .00031 .00042 -.00428 D18 3.13865 -.00002 .00028 -.00095 -.00067 3.13798 D19 -3.14268 .00002 -.00010 .00062 .00053 -3.14216 D20 .00067 -.00001 .00008 -.00064 -.00056 .00011 D21 .01164 -.00003 -.00015 -.00080 -.00095 .01069 D22 3.14200 .00003 .00011 .00055 .00066 3.14266 D23 3.14963 -.00003 .00005 -.00111 -.00106 3.14858 D24 -.00319 .00002 .00032 .00024 .00056 -.00264 D25 -.00046 .00000 .00000 .00017 .00016 -.00030 D26 -3.14382 .00003 -.00018 .00143 .00125 -3.14256 D27 3.14440 -.00003 .00002 -.00128 -.00127 3.14313 D28 .00105 .00000 -.00016 -.00002 -.00018 .00087 D29 -.00134 -.00001 -.00005 -.00016 -.00021 -.00155 D30 -3.12577 -.00001 .00012 -.00089 -.00077 -3.12654 D31 3.13700 .00002 -.00007 .00129 .00121 3.13821 D32 .01256 .00002 .00011 .00055 .00066 .01322 Item Value Threshold Converged? Maximum Force .000731 .000450 NO RMS Force .000199 .000300 YES Maximum Displacement .026097 .001800 NO RMS Displacement .006144 .001200 NO Predicted change in Energy=-4.782859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .793421 -2.659092 .588954 2 7 -.193034 -2.711344 .817314 3 1 -.266417 -2.616156 1.823147 4 7 -.915748 -1.701393 .250602 5 6 -.313722 -.429562 -.007717 6 1 -1.345498 -2.061447 -.592429 7 6 .682628 2.168682 -.424566 8 6 -.814547 .376013 -1.054328 9 6 .703043 .092419 .819627 10 6 -.320867 1.661055 -1.249137 11 6 1.188707 1.379339 .605906 12 1 -1.606106 -.005324 -1.717460 13 1 1.115208 -.497794 1.651290 14 1 -.725872 2.278978 -2.064839 15 1 1.979758 1.774018 1.261505 16 1 1.070850 3.184153 -.586127 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.013890 .000000 3 H 1.627370 1.012989 .000000 4 N 1.988197 1.365093 1.931663 .000000 5 C 2.559802 2.429356 2.852279 1.430636 .000000 6 H 2.515516 1.933368 2.703169 1.012435 2.017300 7 C 4.934258 5.111135 5.370994 4.241243 2.813778 8 C 3.807598 3.663481 4.187289 2.455342 1.412506 9 C 2.762642 2.943475 3.046848 2.482345 1.410947 10 C 4.825339 4.837813 5.266539 3.729499 2.431431 11 C 4.057766 4.322915 4.423013 3.747784 2.430216 12 H 4.256731 3.967920 4.598599 2.688217 2.184824 13 H 2.429673 2.703113 2.534932 2.745062 2.190617 14 H 5.808219 5.787403 6.268163 4.608760 3.426048 15 H 4.638123 5.003679 4.963302 4.635123 3.424433 16 H 5.966682 6.190632 6.421562 5.339967 3.912867 6 7 8 9 10 6 H .000000 7 C 4.694195 .000000 8 C 2.537021 2.419049 .000000 9 C 3.290830 2.420599 2.428006 .000000 10 C 3.916397 1.394491 1.390325 2.790842 .000000 11 C 4.438155 1.393216 2.788561 1.392016 2.408187 12 H 2.358231 3.411185 1.100785 3.431987 2.155919 13 H 3.678908 3.406817 3.436258 1.099953 3.890427 14 H 4.625064 2.164840 2.156448 3.891398 1.100557 15 H 5.404183 2.163595 3.889170 2.157089 3.407193 16 H 5.775387 1.099090 3.414613 3.416174 2.167091 11 12 13 14 15 11 C .000000 12 H 3.889255 .000000 13 H 2.149851 4.358504 .000000 14 H 3.407029 2.472553 4.990957 .000000 15 H 1.100610 4.989861 2.461810 4.317405 .000000 16 H 2.166145 4.314947 4.308682 2.496826 2.495664 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.517925 .823889 1.014067 2 7 -2.816077 .291158 .204576 3 1 -3.005949 .959648 -.532456 4 7 -1.849576 -.560951 -.246273 5 6 -.464009 -.249787 -.072780 6 1 -2.049214 -1.481796 .124152 7 6 2.292680 .300836 .048981 8 6 .478502 -1.298796 .007373 9 6 .004963 1.080910 -.081911 10 6 1.839080 -1.017767 .060807 11 6 1.370783 1.342989 -.022248 12 1 .142097 -2.346855 .018865 13 1 -.694080 1.927278 -.151881 14 1 2.561466 -1.846196 .116385 15 1 1.721694 2.386099 -.033458 16 1 3.369492 .516170 .094874 ---------------------------------------------------------- Rotational constants (GHZ): 4.9873977 1.5093424 1.1750543 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5274228709 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.67D-01 DiagD=T ESCF= 359.403691 Diff= 3.16D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.748868 Diff=-3.17D+01 RMSDP= 1.17D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.241261 Diff=-2.05D+00 RMSDP= 5.28D-03. It= 4 PL= 6.79D-03 DiagD=F ESCF= 19.395394 Diff=-2.85D-01 RMSDP= 6.45D-04. It= 5 PL= 4.12D-03 DiagD=F ESCF= 20.195519 Diff= 8.00D-02 RMSDP= 3.50D-04. It= 6 PL= 2.50D-03 DiagD=F ESCF= 20.184802 Diff=-1.07D-03 RMSDP= 4.91D-04. It= 7 PL= 1.85D-04 DiagD=F ESCF= 20.171592 Diff=-1.32D-03 RMSDP= 2.53D-05. It= 8 PL= 1.17D-04 DiagD=F ESCF= 20.179152 Diff= 7.56D-04 RMSDP= 1.28D-05. It= 9 PL= 7.42D-05 DiagD=F ESCF= 20.179138 Diff=-1.47D-06 RMSDP= 1.70D-05. It= 10 PL= 1.16D-05 DiagD=F ESCF= 20.179122 Diff=-1.56D-06 RMSDP= 1.60D-06. It= 11 PL= 7.16D-06 DiagD=F ESCF= 20.179131 Diff= 8.49D-07 RMSDP= 8.59D-07. Energy= .074158381866 NIter= 12. Dipole moment= .382263 .294745 .383860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000328602 .000076304 -.000041056 2 7 -.000272470 -.000188765 .000012414 3 1 -.000031290 .000065557 .000078874 4 7 .000130007 -.000010775 .000088952 5 6 .000573787 .000063369 .000715351 6 1 -.000258474 -.000031426 -.000288707 7 6 .000175045 .000086776 .000158132 8 6 -.000267709 .000168187 -.000427702 9 6 -.000250062 -.000365075 -.000157712 10 6 -.000083422 -.000140073 -.000052887 11 6 .000021856 .000238184 -.000128106 12 1 -.000004682 .000024503 .000031108 13 1 -.000011647 .000071617 .000015596 14 1 .000004989 .000016215 .000009258 15 1 -.000025252 -.000017520 -.000004323 16 1 -.000029278 -.000057079 -.000009191 ------------------------------------------------------------------- Cartesian Forces: Max .000715351 RMS .000201062 Internal Forces: Max .000432926 RMS .000107024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 17 18 Trust test= 1.36D+00 RLast= 2.53D-02 DXMaxT set to 5.49D-01 Eigenvalues --- .00223 .00426 .01978 .01998 .02043 Eigenvalues --- .02060 .02116 .02148 .02189 .02228 Eigenvalues --- .02369 .03338 .06249 .13604 .15912 Eigenvalues --- .15984 .16015 .16050 .16233 .17499 Eigenvalues --- .18914 .21947 .22048 .23201 .24295 Eigenvalues --- .32885 .35296 .35318 .35352 .35385 Eigenvalues --- .35503 .35987 .36351 .41404 .43547 Eigenvalues --- .44171 .45636 .46831 .48457 .56861 Eigenvalues --- .65777 .922211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05590767D-06. Quartic linear search produced a step of .49096. Iteration 1 RMS(Cart)= .00258195 RMS(Int)= .00000995 Iteration 2 RMS(Cart)= .00001010 RMS(Int)= .00000054 Iteration 3 RMS(Cart)= .00000008 RMS(Int)= .00000054 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91597 .00033 .00028 .00050 .00078 1.91676 R2 1.91427 .00009 .00035 -.00008 .00026 1.91454 R3 2.57965 .00007 .00003 .00010 .00013 2.57978 R4 2.70351 .00010 -.00002 -.00008 -.00011 2.70340 R5 1.91322 .00036 .00034 .00039 .00073 1.91396 R6 2.66925 .00043 .00050 .00049 .00099 2.67024 R7 2.66630 -.00030 -.00038 -.00068 -.00106 2.66525 R8 2.63521 .00013 .00016 .00019 .00035 2.63555 R9 2.62733 -.00006 -.00015 -.00017 -.00032 2.62701 R10 2.63280 -.00009 -.00006 -.00037 -.00043 2.63236 R11 2.63053 .00021 .00018 .00027 .00045 2.63098 R12 2.08018 -.00002 -.00006 -.00006 -.00012 2.08006 R13 2.07861 -.00003 -.00006 -.00006 -.00012 2.07849 R14 2.07975 .00000 -.00002 .00002 .00000 2.07975 R15 2.07985 -.00003 -.00004 -.00005 -.00009 2.07976 R16 2.07698 -.00006 -.00010 -.00008 -.00018 2.07680 A1 1.86427 .00002 -.00008 -.00046 -.00054 1.86373 A2 1.96434 -.00005 -.00067 .00019 -.00049 1.96386 A3 1.88004 -.00011 .00018 -.00125 -.00107 1.87897 A4 2.10585 -.00001 .00036 -.00025 .00011 2.10596 A5 1.88315 .00012 .00011 .00073 .00084 1.88399 A6 1.92243 -.00005 -.00040 .00039 .00000 1.92242 A7 2.08472 -.00027 -.00108 -.00035 -.00143 2.08329 A8 2.12499 .00022 .00101 .00010 .00110 2.12609 A9 2.07031 .00005 .00017 .00020 .00037 2.07068 A10 2.10024 -.00008 -.00013 -.00027 -.00040 2.09984 A11 2.10497 .00001 .00000 .00009 .00009 2.10506 A12 2.08576 .00000 .00000 -.00004 -.00004 2.08572 A13 2.09834 -.00003 -.00014 -.00005 -.00019 2.09815 A14 2.10669 .00005 .00011 .00007 .00018 2.10687 A15 2.09874 .00004 .00015 .00002 .00017 2.09891 A16 2.08417 .00003 -.00001 .00024 .00023 2.08439 A17 2.11165 .00007 .00043 .00010 .00052 2.11218 A18 2.07307 -.00004 -.00028 -.00006 -.00035 2.07272 A19 2.09289 -.00002 .00006 -.00023 -.00017 2.09272 A20 2.08533 .00001 -.00006 .00014 .00008 2.08541 A21 2.09265 -.00001 -.00005 .00009 .00004 2.09269 A22 2.08384 -.00004 -.00006 -.00016 -.00021 2.08363 A23 2.09855 -.00002 .00003 -.00013 -.00010 2.09845 A24 2.09887 .00002 -.00002 .00017 .00014 2.09902 D1 -.51499 .00005 .00405 .00324 .00729 -.50770 D2 1.53547 -.00003 .00369 .00199 .00568 1.54114 D3 1.71458 .00007 .00390 .00432 .00822 1.72280 D4 -2.51815 -.00001 .00353 .00307 .00661 -2.51154 D5 2.66782 .00003 .00384 -.00241 .00143 2.66925 D6 .45607 -.00007 .00375 -.00365 .00010 .45617 D7 -.56047 .00005 .00519 -.00307 .00212 -.55835 D8 3.51097 -.00005 .00510 -.00431 .00079 3.51176 D9 -3.23786 .00003 .00179 -.00038 .00141 -3.23645 D10 -.01229 .00001 .00043 .00026 .00070 -.01159 D11 -.08656 .00004 .00099 .00079 .00178 -.08478 D12 -3.14418 .00001 -.00036 .00144 .00107 -3.14311 D13 3.23535 .00000 -.00143 .00030 -.00113 3.23421 D14 .00775 -.00001 -.00015 -.00038 -.00053 .00722 D15 .07678 -.00003 -.00116 -.00097 -.00213 .07465 D16 3.13237 -.00003 .00012 -.00165 -.00153 3.13084 D17 -.00428 .00000 .00021 -.00040 -.00019 -.00447 D18 3.13798 .00000 -.00033 .00044 .00011 3.13809 D19 -3.14216 -.00001 .00026 -.00090 -.00064 -3.14280 D20 .00011 -.00001 -.00028 -.00007 -.00034 -.00023 D21 .01069 .00000 -.00047 .00012 -.00034 .01034 D22 3.14266 -.00001 .00033 -.00104 -.00072 3.14194 D23 3.14858 .00000 -.00052 .00063 .00011 3.14868 D24 -.00264 .00000 .00027 -.00054 -.00027 -.00290 D25 -.00030 .00001 .00008 .00027 .00035 .00005 D26 -3.14256 .00000 .00061 -.00056 .00005 -3.14251 D27 3.14313 .00001 -.00062 .00128 .00066 3.14379 D28 .00087 .00001 -.00009 .00045 .00036 .00122 D29 -.00155 .00000 -.00010 .00012 .00001 -.00154 D30 -3.12654 .00002 -.00038 .00136 .00098 -3.12556 D31 3.13821 -.00001 .00060 -.00088 -.00029 3.13792 D32 .01322 .00001 .00032 .00035 .00068 .01390 Item Value Threshold Converged? Maximum Force .000433 .000450 YES RMS Force .000107 .000300 YES Maximum Displacement .011447 .001800 NO RMS Displacement .002582 .001200 NO Predicted change in Energy=-1.794073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .795572 -2.654952 .594964 2 7 -.192571 -2.711954 .816633 3 1 -.272566 -2.619853 1.822391 4 7 -.914776 -1.701746 .249572 5 6 -.312900 -.429542 -.006948 6 1 -1.344402 -2.060925 -.594361 7 6 .682863 2.168595 -.424616 8 6 -.815206 .376232 -1.053408 9 6 .703882 .092189 .819576 10 6 -.321493 1.661035 -1.248491 11 6 1.189380 1.379353 .605408 12 1 -1.607777 -.004859 -1.715364 13 1 1.116130 -.497231 1.651677 14 1 -.727254 2.279307 -2.063551 15 1 1.980538 1.774061 1.260780 16 1 1.070917 3.183978 -.586494 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014305 .000000 3 H 1.627492 1.013129 .000000 4 N 1.988263 1.365159 1.931092 .000000 5 C 2.558019 2.429438 2.854045 1.430580 .000000 6 H 2.519296 1.934285 2.702207 1.012824 2.017539 7 C 4.931415 5.111442 5.375046 4.241051 2.813593 8 C 3.807861 3.663552 4.188221 2.454722 1.413032 9 C 2.757833 2.943952 3.051928 2.482572 1.410387 10 C 4.824303 4.837809 5.268654 3.728870 2.431463 11 C 4.053494 4.323563 4.428542 3.747968 2.429800 12 H 4.258719 3.967641 4.597465 2.687126 2.185347 13 H 2.423873 2.704624 2.542271 2.746149 2.190376 14 H 5.808064 5.787402 6.269693 4.608088 3.426246 15 H 4.632883 5.004397 4.969745 4.635366 3.423866 16 H 5.963620 6.190895 6.425895 5.339689 3.912589 6 7 8 9 10 6 H .000000 7 C 4.693342 .000000 8 C 2.535844 2.419123 .000000 9 C 3.290986 2.420727 2.428245 .000000 10 C 3.914999 1.394675 1.390155 2.790981 .000000 11 C 4.437907 1.392987 2.788600 1.392253 2.408117 12 H 2.356570 3.411299 1.100720 3.432070 2.155852 13 H 3.680224 3.406662 3.436638 1.099890 3.890482 14 H 4.623527 2.164900 2.156344 3.891536 1.100556 15 H 5.404063 2.163373 3.889161 2.157129 3.407135 16 H 5.774326 1.098996 3.414514 3.416271 2.167118 11 12 13 14 15 11 C .000000 12 H 3.889231 .000000 13 H 2.149794 4.358791 .000000 14 H 3.406868 2.472644 4.991007 .000000 15 H 1.100562 4.989789 2.461457 4.317243 .000000 16 H 2.165949 4.314908 4.308452 2.496707 2.495536 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.515214 .830441 1.009330 2 7 -2.816336 .291064 .204836 3 1 -3.010220 .954275 -.536103 4 7 -1.849398 -.561247 -.244896 5 6 -.463986 -.248887 -.072784 6 1 -2.048062 -1.482370 .126422 7 6 2.292728 .300616 .049212 8 6 .478307 -1.298835 .006923 9 6 .005063 1.081189 -.081985 10 6 1.838750 -1.018054 .060663 11 6 1.371210 1.342787 -.022183 12 1 .141557 -2.346725 .017426 13 1 -.693263 1.927978 -.153022 14 1 2.561087 -1.846555 .115767 15 1 1.722302 2.385782 -.033729 16 1 3.369517 .515555 .095251 ---------------------------------------------------------- Rotational constants (GHZ): 4.9875567 1.5093220 1.1749818 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5249308209 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.68D-01 DiagD=T ESCF= 359.304601 Diff= 3.16D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.742726 Diff=-3.17D+01 RMSDP= 1.17D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.239481 Diff=-2.05D+00 RMSDP= 5.27D-03. It= 4 PL= 6.75D-03 DiagD=F ESCF= 19.394703 Diff=-2.84D-01 RMSDP= 6.43D-04. It= 5 PL= 4.09D-03 DiagD=F ESCF= 20.194785 Diff= 8.00D-02 RMSDP= 3.48D-04. It= 6 PL= 2.48D-03 DiagD=F ESCF= 20.184174 Diff=-1.06D-03 RMSDP= 4.87D-04. It= 7 PL= 1.84D-04 DiagD=F ESCF= 20.171174 Diff=-1.30D-03 RMSDP= 2.53D-05. It= 8 PL= 1.16D-04 DiagD=F ESCF= 20.178604 Diff= 7.43D-04 RMSDP= 1.28D-05. It= 9 PL= 7.37D-05 DiagD=F ESCF= 20.178589 Diff=-1.47D-06 RMSDP= 1.70D-05. It= 10 PL= 1.16D-05 DiagD=F ESCF= 20.178573 Diff=-1.56D-06 RMSDP= 1.60D-06. It= 11 PL= 7.16D-06 DiagD=F ESCF= 20.178582 Diff= 8.48D-07 RMSDP= 8.59D-07. Energy= .074156365582 NIter= 12. Dipole moment= .381333 .294873 .378110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000034451 .000010413 -.000012729 2 7 -.000040026 -.000035287 .000005390 3 1 .000008716 -.000010383 .000044838 4 7 .000022546 -.000023038 -.000033799 5 6 .000056149 -.000056262 .000110724 6 1 -.000034445 -.000008631 -.000006211 7 6 .000089737 .000038268 .000092836 8 6 -.000043000 .000144955 -.000148808 9 6 -.000065304 -.000126154 .000019709 10 6 -.000102908 -.000097158 -.000043245 11 6 .000037769 .000161359 -.000041970 12 1 .000000347 -.000005411 .000010902 13 1 .000014867 .000004119 .000016723 14 1 .000014143 .000016426 -.000002815 15 1 .000011936 -.000012472 .000013579 16 1 -.000004978 -.000000744 -.000025123 ------------------------------------------------------------------- Cartesian Forces: Max .000161359 RMS .000058755 Internal Forces: Max .000171054 RMS .000034149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 17 18 19 Trust test= 1.12D+00 RLast= 1.53D-02 DXMaxT set to 5.49D-01 Eigenvalues --- .00223 .00446 .01927 .02002 .02033 Eigenvalues --- .02053 .02116 .02150 .02193 .02229 Eigenvalues --- .02382 .03245 .06256 .13667 .15485 Eigenvalues --- .15986 .16015 .16058 .16212 .17794 Eigenvalues --- .19013 .21826 .22048 .23145 .24291 Eigenvalues --- .30828 .35297 .35320 .35350 .35374 Eigenvalues --- .35496 .35910 .36700 .40842 .43490 Eigenvalues --- .44062 .45699 .47158 .49025 .55619 Eigenvalues --- .65357 .905441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.61343832D-07. Quartic linear search produced a step of .10025. Iteration 1 RMS(Cart)= .00089841 RMS(Int)= .00000038 Iteration 2 RMS(Cart)= .00000048 RMS(Int)= .00000002 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91676 .00004 .00008 .00010 .00017 1.91693 R2 1.91454 .00004 .00003 .00014 .00017 1.91471 R3 2.57978 .00004 .00001 .00003 .00004 2.57982 R4 2.70340 .00006 -.00001 .00004 .00003 2.70343 R5 1.91396 .00002 .00007 -.00003 .00005 1.91401 R6 2.67024 .00017 .00010 .00028 .00038 2.67062 R7 2.66525 .00002 -.00011 -.00001 -.00011 2.66513 R8 2.63555 .00011 .00003 .00023 .00026 2.63581 R9 2.62701 -.00004 -.00003 -.00012 -.00015 2.62686 R10 2.63236 -.00001 -.00004 -.00008 -.00012 2.63225 R11 2.63098 .00015 .00004 .00028 .00032 2.63130 R12 2.08006 .00000 -.00001 -.00002 -.00004 2.08002 R13 2.07849 .00002 -.00001 .00004 .00003 2.07852 R14 2.07975 .00001 .00000 .00001 .00001 2.07976 R15 2.07976 .00001 -.00001 .00002 .00001 2.07977 R16 2.07680 .00000 -.00002 .00000 -.00002 2.07678 A1 1.86373 -.00001 -.00005 -.00002 -.00008 1.86366 A2 1.96386 -.00002 -.00005 -.00018 -.00023 1.96362 A3 1.87897 .00003 -.00011 .00024 .00013 1.87910 A4 2.10596 .00002 .00001 -.00005 -.00004 2.10592 A5 1.88399 -.00001 .00008 .00003 .00011 1.88410 A6 1.92242 .00001 .00000 .00017 .00016 1.92259 A7 2.08329 .00001 -.00014 .00018 .00004 2.08333 A8 2.12609 .00001 .00011 -.00016 -.00005 2.12604 A9 2.07068 -.00002 .00004 -.00001 .00003 2.07071 A10 2.09984 .00000 -.00004 -.00004 -.00008 2.09976 A11 2.10506 .00002 .00001 .00006 .00007 2.10513 A12 2.08572 .00000 .00000 .00001 .00000 2.08572 A13 2.09815 .00000 -.00002 .00002 .00000 2.09815 A14 2.10687 .00000 .00002 -.00004 -.00003 2.10684 A15 2.09891 -.00001 .00002 -.00007 -.00005 2.09886 A16 2.08439 .00001 .00002 .00011 .00013 2.08452 A17 2.11218 .00002 .00005 .00003 .00008 2.11226 A18 2.07272 -.00002 -.00003 -.00005 -.00008 2.07264 A19 2.09272 -.00003 -.00002 -.00018 -.00019 2.09252 A20 2.08541 .00001 .00001 .00011 .00012 2.08553 A21 2.09269 .00002 .00000 .00015 .00016 2.09285 A22 2.08363 -.00002 -.00002 -.00011 -.00013 2.08350 A23 2.09845 -.00002 -.00001 -.00016 -.00017 2.09828 A24 2.09902 .00002 .00001 .00015 .00016 2.09918 D1 -.50770 -.00001 .00073 -.00039 .00034 -.50736 D2 1.54114 -.00001 .00057 -.00037 .00019 1.54134 D3 1.72280 .00001 .00082 -.00017 .00066 1.72346 D4 -2.51154 .00001 .00066 -.00015 .00052 -2.51103 D5 2.66925 .00000 .00014 -.00176 -.00162 2.66763 D6 .45617 -.00002 .00001 -.00193 -.00192 .45425 D7 -.55835 .00000 .00021 -.00160 -.00139 -.55973 D8 3.51176 -.00002 .00008 -.00177 -.00169 3.51007 D9 -3.23645 .00001 .00014 .00035 .00049 -3.23596 D10 -.01159 .00000 .00007 .00020 .00027 -.01132 D11 -.08478 .00000 .00018 .00024 .00042 -.08436 D12 -3.14311 .00000 .00011 .00009 .00020 -3.14291 D13 3.23421 -.00001 -.00011 -.00041 -.00052 3.23369 D14 .00722 .00000 -.00005 -.00024 -.00029 .00692 D15 .07465 .00000 -.00021 -.00011 -.00033 .07432 D16 3.13084 .00000 -.00015 .00006 -.00010 3.13074 D17 -.00447 .00000 -.00002 -.00017 -.00019 -.00466 D18 3.13809 -.00001 .00001 -.00046 -.00045 3.13765 D19 -3.14280 .00000 -.00006 .00015 .00008 -3.14272 D20 -.00023 .00000 -.00003 -.00014 -.00017 -.00041 D21 .01034 .00000 -.00003 .00000 -.00003 .01031 D22 3.14194 .00000 -.00007 .00011 .00004 3.14198 D23 3.14868 -.00001 .00001 -.00031 -.00030 3.14838 D24 -.00290 .00000 -.00003 -.00021 -.00024 -.00314 D25 .00005 .00000 .00004 .00013 .00017 .00022 D26 -3.14251 .00001 .00001 .00042 .00042 -3.14209 D27 3.14379 .00000 .00007 -.00015 -.00008 3.14371 D28 .00122 .00000 .00004 .00014 .00018 .00140 D29 -.00154 .00000 .00000 .00008 .00008 -.00146 D30 -3.12556 .00000 .00010 -.00021 -.00012 -3.12568 D31 3.13792 .00001 -.00003 .00035 .00032 3.13825 D32 .01390 .00000 .00007 .00006 .00013 .01403 Item Value Threshold Converged? Maximum Force .000171 .000450 YES RMS Force .000034 .000300 YES Maximum Displacement .003076 .001800 NO RMS Displacement .000898 .001200 YES Predicted change in Energy=-1.473170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .795542 -2.654610 .593636 2 7 -.192468 -2.712063 .816202 3 1 -.271490 -2.620664 1.822192 4 7 -.915243 -1.701532 .250387 5 6 -.313537 -.429230 -.006117 6 1 -1.346073 -2.060271 -.593150 7 6 .682768 2.168684 -.424426 8 6 -.815631 .376404 -1.053056 9 6 .702943 .092666 .820573 10 6 -.321632 1.660973 -1.248388 11 6 1.188796 1.379821 .606044 12 1 -1.608115 -.004832 -1.715000 13 1 1.114941 -.496482 1.653010 14 1 -.726837 2.279113 -2.063832 15 1 1.979966 1.774440 1.261466 16 1 1.071199 3.183806 -.586974 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 N 1.014397 .000000 3 H 1.627593 1.013219 .000000 4 N 1.988206 1.365183 1.931267 .000000 5 C 2.557749 2.429444 2.854271 1.430594 .000000 6 H 2.519566 1.934402 2.702340 1.012848 2.017680 7 C 4.930856 5.111447 5.375477 4.241178 2.813674 8 C 3.807167 3.663481 4.188741 2.454935 1.413232 9 C 2.758188 2.944195 3.052035 2.482496 1.410328 10 C 4.823421 4.837630 5.269097 3.728960 2.431512 11 C 4.053571 4.323838 4.428919 3.748094 2.429899 12 H 4.257781 3.967385 4.597920 2.687306 2.185481 13 H 2.425244 2.705248 2.542235 2.746115 2.190383 14 H 5.807013 5.787226 6.270273 4.608323 3.426387 15 H 4.633071 5.004642 4.969950 4.635396 3.423899 16 H 5.962964 6.190883 6.426411 5.339818 3.912661 6 7 8 9 10 6 H .000000 7 C 4.693477 .000000 8 C 2.535797 2.419224 .000000 9 C 3.291233 2.420802 2.428386 .000000 10 C 3.914904 1.394812 1.390075 2.791047 .000000 11 C 4.438227 1.392924 2.788760 1.392424 2.408185 12 H 2.356278 3.411437 1.100701 3.432147 2.155847 13 H 3.680660 3.406703 3.436834 1.099904 3.890561 14 H 4.623485 2.164910 2.156352 3.891608 1.100562 15 H 5.404363 2.163419 3.889328 2.157206 3.407285 16 H 5.774391 1.098987 3.414508 3.416424 2.167133 11 12 13 14 15 11 C .000000 12 H 3.889373 .000000 13 H 2.149908 4.358927 .000000 14 H 3.406848 2.472799 4.991091 .000000 15 H 1.100569 4.989938 2.461435 4.317300 .000000 16 H 2.165984 4.314925 4.308592 2.496500 2.495777 16 16 H .000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 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 -2.514520 .829443 1.010712 2 7 -2.816291 .290912 .205777 3 1 -3.010663 .955058 -.534320 4 7 -1.849522 -.560876 -.245376 5 6 -.464039 -.248718 -.073345 6 1 -2.048160 -1.482584 .124567 7 6 2.292763 .300534 .049656 8 6 .478231 -1.298927 .006718 9 6 .005133 1.081250 -.082697 10 6 1.838586 -1.018215 .060966 11 6 1.371448 1.342759 -.022342 12 1 .141302 -2.346740 .017149 13 1 -.693024 1.928166 -.154093 14 1 2.560962 -1.846654 .116629 15 1 1.722501 2.385775 -.033714 16 1 3.369564 .515182 .096530 ---------------------------------------------------------- Rotational constants (GHZ): 4.9868986 1.5092411 1.1749690 Isotopes: H-1,N-14,H-1,N-14,C-12,H-1,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H- 1 Standard basis: VSTO-3G (5D, 7F) There are 40 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. 40 basis functions 120 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.5196769816 Hartrees. Initial guess read from the read-write file: RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated. Closed-shell calculation: 21 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (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) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 7.68D-01 DiagD=T ESCF= 359.238068 Diff= 3.16D+01 RMSDP= 2.29D-01. It= 2 PL= 1.08D-01 DiagD=T ESCF= 42.739321 Diff=-3.16D+01 RMSDP= 1.17D-02. It= 3 PL= 3.11D-02 DiagD=T ESCF= 22.238561 Diff=-2.05D+00 RMSDP= 5.27D-03. It= 4 PL= 6.70D-03 DiagD=F ESCF= 19.394513 Diff=-2.84D-01 RMSDP= 6.42D-04. It= 5 PL= 4.05D-03 DiagD=F ESCF= 20.194625 Diff= 8.00D-02 RMSDP= 3.47D-04. It= 6 PL= 2.46D-03 DiagD=F ESCF= 20.184078 Diff=-1.05D-03 RMSDP= 4.84D-04. It= 7 PL= 1.81D-04 DiagD=F ESCF= 20.171214 Diff=-1.29D-03 RMSDP= 2.51D-05. It= 8 PL= 1.16D-04 DiagD=F ESCF= 20.178559 Diff= 7.35D-04 RMSDP= 1.27D-05. It= 9 PL= 7.35D-05 DiagD=F ESCF= 20.178545 Diff=-1.44D-06 RMSDP= 1.68D-05. It= 10 PL= 1.17D-05 DiagD=F ESCF= 20.178529 Diff=-1.52D-06 RMSDP= 1.56D-06. It= 11 PL= 7.21D-06 DiagD=F ESCF= 20.178538 Diff= 8.28D-07 RMSDP= 8.33D-07. Energy= .074156203147 NIter= 12. Dipole moment= .381378 .294342 .378421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000026011 -.000007053 .000013308 2 7 .000021486 -.000000813 .000011914 3 1 .000003586 .000002065 -.000029901 4 7 .000003915 .000003770 -.000009195 5 6 .000003588 -.000010857 .000006884 6 1 -.000000625 -.000000911 .000015354 7 6 .000028183 -.000017447 .000042623 8 6 .000023800 .000055599 -.000010463 9 6 -.000020528 -.000016022 -.000017115 10 6 -.000028006 -.000051384 -.000005084 11 6 -.000006547 .000036474 -.000033955 12 1 -.000001663 -.000008845 .000007897 13 1 .000002811 .000006444 .000005151 14 1 .000004330 .000010888 .000003242 15 1 -.000001645 -.000007306 .000009360 16 1 -.000006672 .000005397 -.000010021 ------------------------------------------------------------------- Cartesian Forces: Max .000055599 RMS .000018964 Internal Forces: Max .000036770 RMS .000010186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 13 14 15 16 17 18 19 20 Trust test= 1.10D+00 RLast= 3.80D-03 DXMaxT set to 5.49D-01 Eigenvalues --- .00229 .00428 .01917 .02001 .02033 Eigenvalues --- .02053 .02109 .02153 .02197 .02242 Eigenvalues --- .02467 .03165 .06233 .13441 .14180 Eigenvalues --- .15986 .16015 .16041 .16239 .18279 Eigenvalues --- .19031 .21868 .22053 .23417 .24518 Eigenvalues --- .29858 .35296 .35319 .35349 .35381 Eigenvalues --- .35490 .36133 .37548 .40595 .43146 Eigenvalues --- .44357 .45640 .47041 .48146 .57625 Eigenvalues --- .67390 .922001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.17487587D-08. Quartic linear search produced a step of .09122. Iteration 1 RMS(Cart)= .00018167 RMS(Int)= .00000003 Iteration 2 RMS(Cart)= .00000003 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91693 -.00003 .00002 -.00006 -.00005 1.91688 R2 1.91471 -.00003 .00002 -.00007 -.00005 1.91466 R3 2.57982 .00000 .00000 .00000 .00000 2.57982 R4 2.70343 .00000 .00000 -.00001 -.00001 2.70342 R5 1.91401 -.00001 .00000 -.00001 .00000 1.91400 R6 2.67062 .00000 .00003 .00002 .00005 2.67067 R7 2.66513 -.00002 -.00001 -.00006 -.00007 2.66506 R8 2.63581 .00001 .00002 .00003 .00006 2.63587 R9 2.62686 -.00004 -.00001 -.00009 -.00010 2.62676 R10 2.63225 -.00003 -.00001 -.00008 -.00009 2.63216 R11 2.63130 .00001 .00003 .00002 .00005 2.63135 R12 2.08002 .00000 .00000 .00000 -.00001 2.08002 R13 2.07852 .00000 .00000 .00000 .00000 2.07852 R14 2.07976 .00000 .00000 .00001 .00001 2.07977 R15 2.07977 .00000 .00000 .00000 .00000 2.07978 R16 2.07678 .00000 .00000 .00001 .00000 2.07679 A1 1.86366 .00000 -.00001 -.00005 -.00006 1.86360 A2 1.96362 .00001 -.00002 .00002 .00000 1.96363 A3 1.87910 -.00001 .00001 -.00006 -.00004 1.87905 A4 2.10592 .00001 .00000 .00005 .00005 2.10596 A5 1.88410 -.00001 .00001 .00005 .00006 1.88417 A6 1.92259 .00000 .00002 .00009 .00010 1.92269 A7 2.08333 .00001 .00000 .00003 .00003 2.08336 A8 2.12604 .00000 .00000 -.00001 -.00001 2.12603 A9 2.07071 -.00001 .00000 -.00003 -.00002 2.07069 A10 2.09976 .00001 -.00001 .00001 .00001 2.09977 A11 2.10513 .00000 .00001 .00001 .00001 2.10514 A12 2.08572 .00000 .00000 -.00001 -.00001 2.08571 A13 2.09815 .00001 .00000 .00002 .00002 2.09817 A14 2.10684 .00000 .00000 -.00001 -.00001 2.10683 A15 2.09886 -.00002 .00000 -.00008 -.00009 2.09877 A16 2.08452 .00001 .00001 .00007 .00008 2.08460 A17 2.11226 .00001 .00001 .00003 .00004 2.11230 A18 2.07264 -.00001 -.00001 -.00005 -.00006 2.07258 A19 2.09252 -.00001 -.00002 -.00008 -.00010 2.09242 A20 2.08553 .00001 .00001 .00008 .00009 2.08561 A21 2.09285 .00001 .00001 .00008 .00010 2.09294 A22 2.08350 -.00001 -.00001 -.00008 -.00009 2.08341 A23 2.09828 -.00001 -.00002 -.00008 -.00010 2.09818 A24 2.09918 .00001 .00001 .00009 .00011 2.09929 D1 -.50736 .00000 .00003 -.00006 -.00003 -.50739 D2 1.54134 -.00001 .00002 -.00014 -.00012 1.54121 D3 1.72346 .00001 .00006 .00017 .00023 1.72369 D4 -2.51103 .00000 .00005 .00008 .00013 -2.51090 D5 2.66763 .00000 -.00015 -.00006 -.00021 2.66742 D6 .45425 .00000 -.00017 -.00028 -.00045 .45380 D7 -.55973 .00000 -.00013 -.00019 -.00032 -.56005 D8 3.51007 -.00001 -.00015 -.00040 -.00056 3.50951 D9 -3.23596 .00000 .00004 -.00012 -.00007 -3.23603 D10 -.01132 .00000 .00002 .00001 .00003 -.01129 D11 -.08436 .00000 .00004 -.00002 .00002 -.08435 D12 -3.14291 .00000 .00002 .00010 .00012 -3.14279 D13 3.23369 .00000 -.00005 .00015 .00010 3.23379 D14 .00692 .00000 -.00003 .00002 -.00001 .00692 D15 .07432 .00000 -.00003 -.00001 -.00004 .07429 D16 3.13074 .00000 -.00001 -.00013 -.00014 3.13060 D17 -.00466 .00000 -.00002 .00002 .00000 -.00466 D18 3.13765 .00000 -.00004 .00006 .00002 3.13767 D19 -3.14272 .00000 .00001 -.00010 -.00009 -3.14281 D20 -.00041 .00000 -.00002 -.00006 -.00007 -.00048 D21 .01031 .00000 .00000 -.00003 -.00003 .01028 D22 3.14198 .00000 .00000 -.00012 -.00012 3.14186 D23 3.14838 .00000 -.00003 .00009 .00006 3.14844 D24 -.00314 .00000 -.00002 -.00001 -.00003 -.00316 D25 .00022 .00000 .00002 .00001 .00002 .00025 D26 -3.14209 .00000 .00004 -.00003 .00001 -3.14208 D27 3.14371 .00000 -.00001 .00012 .00011 3.14383 D28 .00140 .00000 .00002 .00008 .00009 .00150 D29 -.00146 .00000 .00001 -.00003 -.00002 -.00148 D30 -3.12568 .00000 -.00001 .00012 .00011 -3.12557 D31 3.13825 .00000 .00003 -.00014 -.00011 3.13814 D32 .01403 .00000 .00001 .00001 .00002 .01405 Item Value Threshold Converged? Maximum Force .000037 .000450 YES RMS Force .000010 .000300 YES Maximum Displacement .000752 .001800 YES RMS Displacement .000182 .001200 YES Predicted change in Energy=-1.699476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0144 -DE/DX = 0. ! ! R2 R(3,2) 1.0132 -DE/DX = 0. ! ! R3 R(4,2) 1.3652 -DE/DX = 0. ! ! R4 R(5,4) 1.4306 -DE/DX = 0. ! ! R5 R(6,4) 1.0128 -DE/DX = 0. ! ! R6 R(8,5) 1.4132 -DE/DX = 0. ! ! R7 R(9,5) 1.4103 -DE/DX = 0. ! ! R8 R(10,7) 1.3948 -DE/DX = 0. ! ! R9 R(10,8) 1.3901 -DE/DX = 0. ! ! R10 R(11,7) 1.3929 -DE/DX = 0. ! ! R11 R(11,9) 1.3924 -DE/DX = 0. ! ! R12 R(12,8) 1.1007 -DE/DX = 0. ! ! R13 R(13,9) 1.0999 -DE/DX = 0. ! ! R14 R(14,10) 1.1006 -DE/DX = 0. ! ! R15 R(15,11) 1.1006 -DE/DX = 0. ! ! R16 R(16,7) 1.099 -DE/DX = 0. ! ! A1 A(1,2,3) 106.7798 -DE/DX = 0. ! ! A2 A(1,2,4) 112.5074 -DE/DX = 0. ! ! A3 A(3,2,4) 107.6643 -DE/DX = 0. ! ! A4 A(2,4,5) 120.6603 -DE/DX = 0. ! ! A5 A(2,4,6) 107.9511 -DE/DX = 0. ! ! A6 A(5,4,6) 110.1561 -DE/DX = 0. ! ! A7 A(4,5,8) 119.3659 -DE/DX = 0. ! ! A8 A(4,5,9) 121.8131 -DE/DX = 0. ! ! A9 A(8,5,9) 118.6431 -DE/DX = 0. ! ! A10 A(5,8,10) 120.3073 -DE/DX = 0. ! ! A11 A(7,10,8) 120.6151 -DE/DX = 0. ! ! A12 A(10,7,11) 119.5032 -DE/DX = 0. ! ! A13 A(5,9,11) 120.2153 -DE/DX = 0. ! ! A14 A(7,11,9) 120.7131 -DE/DX = 0. ! ! A15 A(5,8,12) 120.2558 -DE/DX = 0. ! ! A16 A(10,8,12) 119.4344 -DE/DX = 0. ! ! A17 A(5,9,13) 121.0234 -DE/DX = 0. ! ! A18 A(11,9,13) 118.7537 -DE/DX = 0. ! ! A19 A(7,10,14) 119.8927 -DE/DX = 0. ! ! A20 A(8,10,14) 119.4919 -DE/DX = 0. ! ! A21 A(7,11,15) 119.9112 -DE/DX = 0. ! ! A22 A(9,11,15) 119.3756 -DE/DX = 0. ! ! A23 A(10,7,16) 120.2227 -DE/DX = 0. ! ! A24 A(11,7,16) 120.2741 -DE/DX = 0. ! ! D1 D(5,4,2,1) -29.0697 -DE/DX = 0. ! ! D2 D(5,4,2,3) 88.3121 -DE/DX = 0. ! ! D3 D(6,4,2,1) 98.7469 -DE/DX = 0. ! ! D4 D(6,4,2,3) -143.8713 -DE/DX = 0. ! ! D5 D(8,5,4,2) 152.8442 -DE/DX = 0. ! ! D6 D(8,5,4,6) 26.0268 -DE/DX = 0. ! ! D7 D(9,5,4,2) -32.0704 -DE/DX = 0. ! ! D8 D(9,5,4,6) 201.1123 -DE/DX = 0. ! ! D9 D(10,8,5,4) -185.4069 -DE/DX = 0. ! ! D10 D(10,8,5,9) -0.6486 -DE/DX = 0. ! ! D11 D(12,8,5,4) -4.8336 -DE/DX = 0. ! ! D12 D(12,8,5,9) -180.0754 -DE/DX = 0. ! ! D13 D(11,9,5,4) 185.2768 -DE/DX = 0. ! ! D14 D(11,9,5,8) 0.3966 -DE/DX = 0. ! ! D15 D(13,9,5,4) 4.2584 -DE/DX = 0. ! ! D16 D(13,9,5,8) 179.3782 -DE/DX = 0. ! ! D17 D(8,10,7,11) -0.2672 -DE/DX = 0. ! ! D18 D(8,10,7,16) 179.7738 -DE/DX = 0. ! ! D19 D(14,10,7,11) -180.0645 -DE/DX = 0. ! ! D20 D(14,10,7,16) -0.0234 -DE/DX = 0. ! ! D21 D(7,10,8,5) 0.5908 -DE/DX = 0. ! ! D22 D(7,10,8,12) 180.0222 -DE/DX = 0. ! ! D23 D(14,10,8,5) 180.3888 -DE/DX = 0. ! ! D24 D(14,10,8,12) -0.1798 -DE/DX = 0. ! ! D25 D(9,11,7,10) 0.0127 -DE/DX = 0. ! ! D26 D(9,11,7,16) -180.0284 -DE/DX = 0. ! ! D27 D(15,11,7,10) 180.1214 -DE/DX = 0. ! ! D28 D(15,11,7,16) 0.0803 -DE/DX = 0. ! ! D29 D(7,11,9,5) -0.0835 -DE/DX = 0. ! ! D30 D(7,11,9,13) -179.0881 -DE/DX = 0. ! ! D31 D(15,11,9,5) 179.8083 -DE/DX = 0. ! ! D32 D(15,11,9,13) 0.8037 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.46606 -1.37087 -1.16937 -1.15107 -1.01771 Alpha occ. eigenvalues -- -.85814 -.83042 -.68317 -.64528 -.62323 Alpha occ. eigenvalues -- -.61859 -.55923 -.54619 -.52599 -.50350 Alpha occ. eigenvalues -- -.46466 -.44083 -.41481 -.39612 -.36226 Alpha occ. eigenvalues -- -.32370 Alpha virt. eigenvalues -- .01337 .01507 .09205 .10301 .13324 Alpha virt. eigenvalues -- .13904 .14248 .14872 .15838 .16138 Alpha virt. eigenvalues -- .17590 .18046 .18882 .19875 .20267 Alpha virt. eigenvalues -- .20555 .21245 .22127 .25380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .645405 .257083 -.052040 -.013297 -.012319 .000653 2 N .257083 4.598160 .266918 .248141 -.013679 -.027023 3 H -.052040 .266918 .599983 -.025098 .000309 .006059 4 N -.013297 .248141 -.025098 4.552275 .289135 .274820 5 C -.012319 -.013679 .000309 .289135 3.031533 -.043687 6 H .000653 -.027023 .006059 .274820 -.043687 .533869 7 C -.000009 .000000 -.000002 .000004 -.008272 .000000 8 C .000278 .000529 -.000079 -.019494 .450387 -.004414 9 C .000816 -.001498 -.000299 -.018810 .451999 .002319 10 C -.000015 -.000011 .000003 .000471 -.038967 .000015 11 C -.000039 .000005 .000019 .000464 -.039291 -.000112 12 H .000008 .000009 -.000007 -.000999 -.036473 -.000156 13 H -.001014 -.000283 -.000781 -.000623 -.036734 -.000065 14 H .000001 .000001 .000000 -.000020 .002148 -.000005 15 H .000008 .000000 .000000 -.000019 .002153 .000007 16 H .000000 .000000 .000000 .000002 -.000056 -.000001 7 8 9 10 11 12 1 H -.000009 .000278 .000816 -.000015 -.000039 .000008 2 N .000000 .000529 -.001498 -.000011 .000005 .000009 3 H -.000002 -.000079 -.000299 .000003 .000019 -.000007 4 N .000004 -.019494 -.018810 .000471 .000464 -.000999 5 C -.008272 .450387 .451999 -.038967 -.039291 -.036473 6 H .000000 -.004414 .002319 .000015 -.000112 -.000156 7 C 3.086463 -.042191 -.042139 .458075 .461246 .002165 8 C -.042191 3.081850 -.042985 .465842 -.007872 .375147 9 C -.042139 -.042985 3.085825 -.007790 .463633 .001783 10 C .458075 .465842 -.007790 3.021012 -.042019 -.037941 11 C .461246 -.007872 .463633 -.042019 3.019727 -.000022 12 H .002165 .375147 .001783 -.037941 -.000022 .502894 13 H .002197 .001857 .375659 -.000034 -.038495 -.000100 14 H -.038110 -.038722 -.000086 .377062 .002211 -.003134 15 H -.038301 -.000086 -.038726 .002218 .377227 .000014 16 H .377357 .002165 .002170 -.037831 -.037987 -.000098 13 14 15 16 1 H -.001014 .000001 .000008 .000000 2 N -.000283 .000001 .000000 .000000 3 H -.000781 .000000 .000000 .000000 4 N -.000623 -.000020 -.000019 .000002 5 C -.036734 .002148 .002153 -.000056 6 H -.000065 -.000005 .000007 -.000001 7 C .002197 -.038110 -.038301 .377357 8 C .001857 -.038722 -.000086 .002165 9 C .375659 -.000086 -.038726 .002170 10 C -.000034 .377062 .002218 -.037831 11 C -.038495 .002211 .377227 -.037987 12 H -.000100 -.003134 .000014 -.000098 13 H .514537 .000015 -.003291 -.000100 14 H .000015 .507009 -.000107 -.002741 15 H -.003291 -.000107 .508389 -.002755 16 H -.000100 -.002741 -.002755 .504168 Total atomic charges: 1 1 H .174483 2 N -.328352 3 H .205015 4 N -.286953 5 C .001814 6 H .257720 7 C -.218482 8 C -.222212 9 C -.231871 10 C -.160090 11 C -.158695 12 H .196911 13 H .187257 14 H .194477 15 H .193269 16 H .195707 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 N .051146 3 H .000000 4 N -.029232 5 C .001814 6 H .000000 7 C -.022775 8 C -.025301 9 C -.044613 10 C .034387 11 C .034574 12 H .000000 13 H .000000 14 H .000000 15 H .000000 16 H .000000 Sum of Mulliken charges= .00000 1\1\GINC-PINHO\FOpt\RAM1\ZDO\C6H8N2\ \06-Apr-1900\0\\#N AM1 OPT\\fenil hidrazina\\0,1\H,-1.3035781778,0.4112699279,-2.4827135417\N,-1.3798094 934,-0.5974824252,-2.407822529\H,-0.6402958744,-0.9898881039,-2.978567 9594\N,-1.1970419375,-1.0419491402,-1.1300239883\C,-0.3653528933,-0.31 86989101,-0.2179928151\H,-2.1100229116,-1.1988401768,-0.7204970703\C,1 .3608820952,0.9046289746,1.6368240096\C,-0.614450159,-0.4117220275,1.1 699991366\C,0.7623983705,0.4065151831,-0.6553327999\C,0.2472644607,0.1 907642741,2.0792658273\C,1.611195852,1.0076076432,0.2704504862\H,-1.48 76450974,-0.9700778537,1.5405556488\H,0.9989860516,0.4954700599,-1.725 8006465\H,0.0439815842,0.1044189728,3.1574392037\H,2.4890542538,1.5675 722433,-0.0859977528\H,2.0358538318,1.3815250639,2.3612246718\\Version =IBM-RS6000-G94RevB.3\HF=0.0741562\RMSD=0.000e+00\RMSF=1.896e-05\Dipol e=0.5391138,0.2557722,-0.1386567\PG=C01 [X(C6H8N2)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 47.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Thu Apr 6 14:48:22 EST 2000