1Entering Gaussian System, Link 0=/usr/apps/g92/g92 Initial command: /usr/apps/g92/l1.exe /disk2/tmp/g92-11689.int-inp -scrdir /disk2/tmp 1Entering Link 1 = /usr/apps/g92/l1.exe PID= 11691. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************* Gaussian 92: SGI-G92RevC 18-Jul-1992 8-Jan-1993 ************************************* %Chk=/usr/people/gauss/chk/2dm ----------------------------------------------- #N UHF/6-31G* guess=(read) gfprint pop=reg test ----------------------------------------------- 1/29=10000/1; 2/12=2/2; 3/5=1,6=6,7=1,11=2,24=1,25=20,30=1/1,2,3,11,20; 4/5=1,7=2/1; 5/5=1/2; 6/19=1,28=1/1; 99/5=1,9=1/99; ---------------------------------------------------------------------- Diazomethan Radikalkation linear (UHF 6-31G(D) State=2-A' HF=-147.4919 637 S2=0.801 S2A=0.751) ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C1 N1 C1 rn1 H1 C1 rh1 N1 a1 H2 C1 rh2 N1 a2 H1 180. 0 X1 N1 1. C1 90. H1 0. 0 N2 N1 rn2 X1 alpha C1 180. 0 Variables: rn1 1.35855 rn2 1.20306 rh1 1.07742 rh2 1.0807 a1 117.16334 a2 121.56612 alpha 155.38912 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.358552( 1) 3 3 H 1 1.077422( 2) 2 117.163( 6) 4 4 H 1 1.080697( 3) 2 121.566( 7) 3 180.000( 10) 0 5 X 2 1.000000( 4) 1 90.000( 8) 3 0.000( 11) 0 6 5 N 2 1.203065( 5) 5 155.389( 9) 1 180.000( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.358552 3 1 0.958591 0.000000 -0.491874 4 1 -0.920793 0.000000 -0.565725 5 -1 1.000000 0.000000 1.358552 6 7 -1.093775 0.000000 1.859573 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358552 0.000000 3 H 1.077422 2.083980 0.000000 4 H 1.080697 2.133238 1.880835 0.000000 5 X 1.686910 1.000000 1.850889 2.718877 0.000000 6 N 2.157395 1.203065 3.121139 2.431459 2.152885 6 6 N 0.000000 Interatomic angles: N2-C1-H3=117.1633 N2-C1-H4=121.5661 H3-C1-H4=121.2705 C1-N2-X5= 90. C1-N2-N6=114.6109 X5-N2-N6=155.3891 STOICHIOMETRY CH2N2(1+,2) FRAMEWORK GROUP CS[SG(CH2N2)] DEG. OF FREEDOM 7 FULL POINT GROUP CS NOP 2 LARGEST ABELIAN SUBGROUP CS NOP 2 LARGEST CONCISE ABELIAN SUBGROUP C1 NOP 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.911573 -0.491217 0.000000 2 7 0.000000 0.516106 0.000000 3 1 1.952379 -0.212722 0.000000 4 1 0.608429 -1.528526 0.000000 5 7 -1.147178 0.153686 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 82.2648941 14.1950515 12.1061069 Isotopes: C-12,N-14,H-1,H-1,N-14 Standard basis: 6-31G(D) (S, S=P, 6D, 7F) *********************************************************************************************************************************** * ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS * *********************************************************************************************************************************** * * FUNCTION SHELL SCALE * * * ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF * *********************************************************************************************************************************** * C 1.72262 -0.92826 0.00000 * + 1 S 1.00 + 0.304752D+040.183474D-020.000000D+000.000000D+000.000000D+00 * 0.457370D+030.140373D-010.000000D+000.000000D+000.000000D+00* * 0.103949D+030.688426D-010.000000D+000.000000D+000.000000D+00* * 0.292102D+020.232184D+000.000000D+000.000000D+000.000000D+00* * 0.928666D+010.467941D+000.000000D+000.000000D+000.000000D+00* * 0.316393D+010.362312D+000.000000D+000.000000D+000.000000D+00* * 2- 5 SP 1.00 * + 0.786827D+01-.119332D+000.689991D-010.000000D+000.000000D+00 * 0.188129D+01-.160854D+000.316424D+000.000000D+000.000000D+00* * 0.544249D+000.114346D+010.744308D+000.000000D+000.000000D+00* * 6- 9 SP 1.00 * + 0.168714D+000.100000D+010.100000D+010.000000D+000.000000D+00 * 10- 15 6D 1.00 * + 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * N 0.00000 0.97530 0.00000 * + 16 S 1.00 + 0.417351D+040.183477D-020.000000D+000.000000D+000.000000D+00 * 0.627458D+030.139946D-010.000000D+000.000000D+000.000000D+00* * 0.142902D+030.685866D-010.000000D+000.000000D+000.000000D+00* * 0.402343D+020.232241D+000.000000D+000.000000D+000.000000D+00* * 0.128202D+020.469070D+000.000000D+000.000000D+000.000000D+00* * 0.439044D+010.360455D+000.000000D+000.000000D+000.000000D+00* * 17- 20 SP 1.00 * + 0.116264D+02-.114961D+000.675797D-010.000000D+000.000000D+00 * 0.271628D+01-.169117D+000.323907D+000.000000D+000.000000D+00* * 0.772218D+000.114585D+010.740895D+000.000000D+000.000000D+00* * 21- 24 SP 1.00 * + 0.212031D+000.100000D+010.100000D+010.000000D+000.000000D+00 * 25- 30 6D 1.00 * + 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 3.68946 -0.40199 0.00000 * + 31 S 1.00 + 0.187311D+020.334946D-010.000000D+000.000000D+000.000000D+00 * 0.282539D+010.234727D+000.000000D+000.000000D+000.000000D+00* * 0.640122D+000.813757D+000.000000D+000.000000D+000.000000D+00* * 32 S 1.00 * + 0.161278D+000.100000D+010.000000D+000.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 1.14976 -2.88849 0.00000 * + 33 S 1.00 + 0.187311D+020.334946D-010.000000D+000.000000D+000.000000D+00 * 0.282539D+010.234727D+000.000000D+000.000000D+000.000000D+00* * 0.640122D+000.813757D+000.000000D+000.000000D+000.000000D+00* * 34 S 1.00 * + 0.161278D+000.100000D+010.000000D+000.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * N -2.16785 0.29043 0.00000 * + 35 S 1.00 + 0.417351D+040.183477D-020.000000D+000.000000D+000.000000D+00 * 0.627458D+030.139946D-010.000000D+000.000000D+000.000000D+00* * 0.142902D+030.685866D-010.000000D+000.000000D+000.000000D+00* * 0.402343D+020.232241D+000.000000D+000.000000D+000.000000D+00* * 0.128202D+020.469070D+000.000000D+000.000000D+000.000000D+00* * 0.439044D+010.360455D+000.000000D+000.000000D+000.000000D+00* * 36- 39 SP 1.00 * + 0.116264D+02-.114961D+000.675797D-010.000000D+000.000000D+00 * 0.271628D+01-.169117D+000.323907D+000.000000D+000.000000D+00* * 0.772218D+000.114585D+010.740895D+000.000000D+000.000000D+00* * 40- 43 SP 1.00 * + 0.212031D+000.100000D+010.100000D+010.000000D+000.000000D+00 * 44- 49 6D 1.00 * + 0.800000D+000.000000D+000.000000D+000.100000D+010.000000D+00 *********************************************************************************************************************************** THERE ARE 37 SYMMETRY ADAPTED BASIS FUNCTIONS OF A' SYMMETRY. THERE ARE 12 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 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions 92 primitive gaussians 11 alpha electrons 10 beta electrons nuclear repulsion energy 60.6051097441 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.113D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Out2e will use a cutoff of 1.00D-10 Standard cutoffs selected in Shell. 70186 integrals produced for a total of 70186. SHELL: FMTGEN WAS CALLED 20165 TIMES. Enter DskHGP, NBasis= 49. Generating unsorted Raff 2 combos Use symmetry via Dacre-Elder procedure. NGot= 2000000 Memory for HGP= 1858928 Memory for Sort= 0. Out2e will use a cutoff of 1.00D-10 328856 integrals produced for a total of 399042. Initial guess read from the checkpoint file: /usr/people/gauss/chk/2dm.chk Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. ALPHA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") BETA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") of initial guess= 0.7900 Alpha deviation from unit magnitude is 6.44D-15 for orbital 34. Alpha deviation from orthogonality is 8.11D-15 for orbitals 44 31. Beta deviation from unit magnitude is 3.77D-15 for orbital 32. Beta deviation from orthogonality is 7.24D-15 for orbitals 44 17. Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Unsorted integral processing. Two-electron integral symmetry used by symmetrizing Fock matrices. IEnd= 272193 IEndB= 272193 NGot= 2000000 MDV= 1989951 LenX= 1727807 SCF DONE: E(UHF) = -147.491963709 A.U. AFTER 19 CYCLES CONVG = 0.5310D-08 -V/T = 2.0021 S**2 = 0.8010 KE= 1.471868684934D+02 PE=-4.598255481479D+02 EE= 1.045416062015D+02 Annihilation of the first spin contaminant: S**2 BEFORE ANNIHILATION 0.8010, AFTER 0.7510 Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. ALPHA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') BETA ORBITALS OCCUPIED (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') VIRTUAL (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') THE ELECTRONIC STATE IS 2-A'. Alpha eigenvalues -- -16.00415 -15.93684 -11.69971 -1.73740 -1.37020 Alpha eigenvalues -- -1.12327 -1.03007 -0.96825 -0.87945 -0.85669 Alpha eigenvalues -- -0.70567 -0.30589 -0.08846 0.00394 0.04758 Alpha eigenvalues -- 0.09977 0.31333 0.45552 0.47313 0.50815 Alpha eigenvalues -- 0.54265 0.59873 0.65101 0.66301 0.71251 Alpha eigenvalues -- 0.77899 0.79244 0.85717 0.92819 1.01085 Alpha eigenvalues -- 1.18813 1.30436 1.40633 1.60120 1.62016 Alpha eigenvalues -- 1.69809 1.70624 1.99046 2.03975 2.16367 Alpha eigenvalues -- 2.32980 2.42323 2.54426 2.58503 2.87287 Alpha eigenvalues -- 2.92761 3.53617 3.87925 4.16128 Beta eigenvalues -- -15.96717 -15.93716 -11.69548 -1.69388 -1.32770 Beta eigenvalues -- -1.09341 -0.98548 -0.90223 -0.85177 -0.78948 Beta eigenvalues -- -0.28225 -0.14048 -0.07472 0.01499 0.05138 Beta eigenvalues -- 0.10075 0.33830 0.45392 0.47966 0.53338 Beta eigenvalues -- 0.54637 0.67384 0.67449 0.68261 0.77560 Beta eigenvalues -- 0.78109 0.80407 0.86035 0.94702 1.02882 Beta eigenvalues -- 1.20076 1.30976 1.41435 1.63337 1.64566 Beta eigenvalues -- 1.78037 1.78567 1.99945 2.06270 2.18452 Beta eigenvalues -- 2.33625 2.43732 2.56329 2.59250 2.89223 Beta eigenvalues -- 2.94657 3.57394 3.88635 4.16465 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A') (A') (A') (A') (A') EIGENVALUES -- -16.00415 -15.93684 -11.69971 -1.73740 -1.37020 1 1 C 1S 0.00000 0.00002 0.99578 -0.05323 -0.16208 2 2S -0.00018 0.00045 0.02626 0.11438 0.35822 3 2PX 0.00004 -0.00009 -0.00080 -0.07165 -0.06029 4 2PY 0.00007 0.00009 0.00072 0.05340 0.09647 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00184 -0.00833 0.00214 0.22739 7 3PX -0.00048 -0.00078 -0.00004 0.02008 -0.00145 8 3PY -0.00036 0.00008 0.00031 -0.01332 -0.00697 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 XX 0.00007 -0.00029 -0.00131 0.00980 0.01299 11 YY 0.00012 -0.00036 -0.00134 0.00528 0.01836 12 ZZ -0.00002 -0.00008 -0.00280 -0.00751 -0.02093 13 XY -0.00005 0.00023 -0.00032 -0.01298 -0.00893 14 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.01200 0.99505 -0.00030 -0.15581 -0.05390 17 2S 0.00059 0.02478 0.00021 0.32632 0.11773 18 2PX 0.00025 -0.00085 -0.00001 -0.12293 0.27280 19 2PY 0.00007 -0.00209 0.00008 -0.09787 -0.09426 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00037 -0.00295 0.00006 0.23462 0.15879 22 3PX 0.00059 0.00024 0.00013 -0.00314 0.06211 23 3PY 0.00020 0.00174 0.00067 -0.04965 -0.03831 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 XX -0.00114 -0.00260 -0.00051 0.01860 -0.01239 26 YY -0.00025 -0.00295 -0.00047 0.00252 0.01807 27 ZZ 0.00005 -0.00356 0.00012 -0.01407 -0.00308 28 XY -0.00032 0.00021 0.00024 0.01015 -0.02655 29 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00001 -0.00016 0.01321 0.09741 32 2S 0.00025 0.00004 0.00182 -0.00619 0.00940 33 4 H 1S -0.00010 -0.00011 -0.00010 0.02002 0.08367 34 2S -0.00024 -0.00041 0.00198 -0.00189 -0.00047 35 5 N 1S 0.99470 -0.01234 -0.00002 -0.14500 0.11142 36 2S 0.02566 -0.00014 -0.00013 0.33315 -0.26992 37 2PX 0.00257 -0.00017 0.00012 0.17892 -0.02961 38 2PY 0.00080 -0.00003 0.00007 0.04415 -0.07197 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00022 0.00120 0.00097 0.19466 -0.24726 41 3PX -0.00069 0.00031 0.00065 0.04156 -0.02535 42 3PY -0.00010 -0.00010 -0.00024 0.00690 -0.01862 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 XX -0.00317 -0.00064 0.00020 0.02359 0.00323 45 YY -0.00323 -0.00008 -0.00006 -0.00015 -0.00942 46 ZZ -0.00445 0.00016 -0.00005 -0.01400 0.00674 47 XY 0.00009 -0.00016 -0.00003 0.00664 -0.00581 48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A') (A') (A') (A') (A") EIGENVALUES -- -1.12327 -1.03007 -0.96825 -0.87945 -0.85669 1 1 C 1S 0.09901 -0.02234 0.00653 0.00641 0.00000 2 2S -0.21358 0.04474 -0.00533 -0.01681 0.00000 3 2PX -0.14737 0.36050 0.05973 0.28810 0.00000 4 2PY 0.27711 0.07999 0.31989 0.13995 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14977 6 3S -0.27624 0.07970 -0.02326 -0.01499 0.00000 7 3PX -0.01525 0.15519 0.03412 0.15405 0.00000 8 3PY 0.07903 0.06156 0.12924 0.08491 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07943 10 XX -0.01158 0.01162 0.00812 0.03335 0.00000 11 YY -0.00821 -0.00694 -0.01355 -0.02932 0.00000 12 ZZ 0.00772 0.00050 -0.00059 0.00006 0.00000 13 XY -0.03088 0.01522 -0.01362 0.00502 0.00000 14 XZ 0.00000 0.00000 0.00000 0.00000 -0.01922 15 YZ 0.00000 0.00000 0.00000 0.00000 0.01498 16 2 N 1S -0.10893 -0.03211 0.03629 0.02327 0.00000 17 2S 0.24164 0.08213 -0.08427 -0.05769 0.00000 18 2PX 0.11338 -0.02117 0.25082 -0.22927 0.00000 19 2PY 0.04696 0.29171 -0.07889 -0.19491 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.42371 21 3S 0.38217 0.10950 -0.15261 -0.07927 0.00000 22 3PX 0.02150 -0.01164 0.09980 -0.14270 0.00000 23 3PY -0.01029 0.12223 -0.02114 -0.12134 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27401 25 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-0.00268 0.20050 34 2S -0.00368 -0.00495 0.04801 0.03838 35 5 N 1S 0.00000 0.00000 0.00000 0.00000 2.08097 36 2S 0.00000 0.00005 -0.00001 -0.00026 -0.04049 37 2PX 0.00000 0.00032 -0.00002 -0.00067 0.00000 38 2PY 0.00000 0.00002 -0.00001 0.00024 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00004 0.00009 0.00013 0.00160 -0.04310 41 3PX 0.00027 0.00198 -0.00015 -0.00090 0.00000 42 3PY 0.00002 0.00020 -0.00064 0.00144 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 XX 0.00000 0.00004 -0.00001 -0.00023 -0.00023 45 YY 0.00000 -0.00001 0.00001 0.00015 -0.00027 46 ZZ 0.00000 0.00000 0.00000 0.00002 -0.00026 47 XY 0.00000 0.00000 -0.00001 -0.00013 0.00000 48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.52847 37 2PX 0.00000 0.59421 38 2PY 0.00000 0.00000 0.57310 39 2PZ 0.00000 0.00000 0.00000 0.21590 40 3S 0.44432 0.00000 0.00000 0.00000 0.79677 41 3PX 0.00000 0.11308 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.16422 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.06218 0.00000 44 XX 0.00012 0.00000 0.00000 0.00000 -0.01880 45 YY -0.00112 0.00000 0.00000 0.00000 0.00273 46 ZZ -0.00340 0.00000 0.00000 0.00000 0.00177 47 XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.09113 42 3PY 0.00000 0.18321 43 3PZ 0.00000 0.00000 0.06645 44 XX 0.00000 0.00000 0.00000 0.00590 45 YY 0.00000 0.00000 0.00000 -0.00068 0.00135 46 ZZ 0.00000 0.00000 0.00000 -0.00046 0.00008 47 XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 ZZ 0.00062 47 XY 0.00000 0.00297 48 XZ 0.00000 0.00000 0.00395 49 YZ 0.00000 0.00000 0.00000 0.00016 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99684 0.99849 0.99835 0.00014 2 2S 0.76828 0.39794 0.37034 0.02760 3 2PX 0.83485 0.43567 0.39917 0.03650 4 2PY 0.81653 0.41978 0.39675 0.02303 5 2PZ 0.12303 0.04573 0.07730 -0.03157 6 3S 0.56599 0.27898 0.28701 -0.00804 7 3PX 0.28740 0.14211 0.14529 -0.00318 8 3PY 0.25824 0.12669 0.13155 -0.00486 9 3PZ 0.09370 0.03557 0.05813 -0.02257 10 XX 0.04149 0.02109 0.02040 0.00068 11 YY 0.03919 0.01899 0.02020 -0.00122 12 ZZ -0.02547 -0.01389 -0.01158 -0.00231 13 XY 0.01945 0.00996 0.00949 0.00047 14 XZ 0.00496 0.00214 0.00282 -0.00067 15 YZ 0.00392 0.00152 0.00240 -0.00087 16 2 N 1S 1.99597 0.99803 0.99794 0.00009 17 2S 0.82086 0.41464 0.40622 0.00842 18 2PX 0.78294 0.38121 0.40173 -0.02052 19 2PY 0.93322 0.49338 0.43984 0.05354 20 2PZ 0.66392 0.29084 0.37308 -0.08224 21 3S 0.82470 0.40939 0.41531 -0.00592 22 3PX 0.14339 0.06417 0.07922 -0.01505 23 3PY 0.44494 0.21522 0.22972 -0.01449 24 3PZ 0.48759 0.21803 0.26956 -0.05154 25 XX 0.03046 0.01446 0.01600 -0.00154 26 YY -0.00060 0.00221 -0.00280 0.00501 27 ZZ -0.00711 -0.00536 -0.00175 -0.00361 28 XY 0.02826 0.01774 0.01052 0.00721 29 XZ 0.00466 0.00348 0.00118 0.00230 30 YZ 0.00942 0.00414 0.00528 -0.00114 31 3 H 1S 0.50337 0.25115 0.25221 -0.00106 32 2S 0.12640 0.06386 0.06254 0.00133 33 4 H 1S 0.50297 0.25157 0.25139 0.00018 34 2S 0.13886 0.07282 0.06604 0.00678 35 5 N 1S 1.99652 0.99809 0.99843 -0.00034 36 2S 0.93202 0.48921 0.44280 0.04641 37 2PX 0.91028 0.48282 0.42747 0.05535 38 2PY 0.76650 0.66891 0.09759 0.57132 39 2PZ 0.35209 0.23498 0.11710 0.11788 40 3S 0.94771 0.48664 0.46107 0.02557 41 3PX 0.21666 0.11140 0.10526 0.00614 42 3PY 0.32596 0.26783 0.05813 0.20970 43 3PZ 0.23606 0.15264 0.08341 0.06923 44 XX 0.02411 0.00458 0.01953 -0.01495 45 YY -0.00083 0.01057 -0.01140 0.02197 46 ZZ -0.00660 -0.00780 0.00120 -0.00899 47 XY 0.01623 0.00744 0.00879 -0.00135 48 XZ 0.01966 0.01038 0.00928 0.00109 49 YZ 0.00100 0.00055 0.00045 0.00010 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.875050 0.292913 0.360504 0.346308 -0.046375 2 N 0.292913 6.653598 -0.031408 -0.028178 0.275687 3 H 0.360504 -0.031408 0.309418 -0.011752 0.003005 4 H 0.346308 -0.028178 -0.011752 0.334893 0.000558 5 N -0.046375 0.275687 0.003005 0.000558 6.504516 Total atomic charges: 1 1 C 0.171600 2 N -0.162612 3 H 0.370232 4 H 0.358171 5 N 0.262609 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.900003 2 N -0.162612 3 H 0.000000 4 H 0.000000 5 N 0.262609 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.096001 -0.038504 -0.001982 -0.008306 -0.034084 2 N -0.038504 0.039667 0.004198 -0.000727 -0.124117 3 H -0.001982 0.004198 -0.004927 0.002915 0.000063 4 H -0.008306 -0.000727 0.002915 0.003149 0.009930 5 N -0.034084 -0.124117 0.000063 0.009930 1.247339 Total atomic spin densities: 1 1 C 0.013125 2 N -0.119483 3 H 0.000267 4 H 0.006961 5 N 1.099130 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.125022 2 N 0.105672 3 H -0.001035 4 H 0.000013 5 N 0.167193 Electronic spatial extent (au): = 114.1071 Charge= 1.0000 electrons Dipole moment (Debye): X= 3.3609 Y= -2.9151 Z= 0.0000 Tot= 4.4490 Quadrupole moment (Debye-Ang): XX= -8.9963 YY= -13.6441 ZZ= -14.4122 XY= -2.7879 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 11.7340 YYY= -6.4978 ZZZ= 0.0000 XYY= 1.6003 XXY= -1.4730 XXZ= 0.0000 XZZ= 0.3630 YZZ= -0.6759 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -70.2297 YYYY= -30.8290 ZZZZ= -11.5411 XXXY= 8.1414 XXXZ= 0.0000 YYYX= 7.6251 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.7962 XXZZ= -15.2954 YYZZ= -8.0699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.0495 N-N= 6.060510974412D+01 E-N=-4.598255481882D+02 KE= 1.471868684934D+02 Symmetry A' KE= 7.334785641482D+01 Symmetry A" KE= 1.482837310675D+00 Test job not archived. 1\1\GINC-SGPCH1\SP\UHF\6-31G(D)\C1H2N2(1+,2)\MATZINGE\8-Jan-1993\0\\#N UHF/6-31G* GUESS=(READ) GFPRINT POP=REG TEST\\Diazomethan Radikalkati on linear (UHF 6-31G(D) State=2-A' HF=-147.4919637 S2=0.801 S2A=0.751) \\1,2\C\N,1,1.3585522\H,1,1.07742153,2,117.16334082\H,1,1.08069676,2,1 21.56611954,3,180.,0\X,2,1.,1,90.,3,0.,0\N,2,1.20306487,5,155.38911994 ,1,180.,0\\Version=SGI-G92RevC\State=2-A'\HF=-147.4919637\S2=0.801\S2- 1=0.\S2A=0.751\RMSD=5.310e-09\Dipole=0.2108956,0.,-1.7376077\PG=CS [SG (C1H2N2)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 51.8 seconds. File lengths (MBytes): RWF= 9 Int= 8 D2E= 0 Chk= 1 Scr= 0 0Normal termination of Gaussian 92. real 1:22.96 user 38.17 sys 13.81