Entering Gaussian System, Link 0=/usr/local/g09/g09 Initial command: /usr/local/g09/l1.exe /home/chaquin/ENSEIGNEMENT/Gau-8466.inp -scrdir=/home/chaquin/ENSEIGNEMENT/ Entering Link 1 = /usr/local/g09/l1.exe PID= 8468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 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 contains proprietary and confidential information, including trade secrets, belonging to 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 13-Dec-2012 ****************************************** %chk=geom ------------------------------------------- # AM1=old pop=full gfprint nosym guess=read ------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,116=-2,135=2/1,2,3; 4/5=1,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------ *** SO3 **** ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 hc O 1 hc 2 hch O 1 hc 2 hch 3 dih4 0 Variables: hc 1.42 hch 120. dih4 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420000 3 8 0 1.229756 0.000000 -0.710000 4 8 0 -1.229756 0.000000 -0.710000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.420000 0.000000 3 O 1.420000 2.459512 0.000000 4 O 1.420000 2.459512 2.459512 0.000000 Symmetry turned off by external request. Stoichiometry O3S Framework group D3H[O(S),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 10.4464161 10.4464161 5.2232081 Standard basis: VSTO-3G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SP 3 bf 1 - 4 0.000000000000 0.000000000000 0.000000000000 0.1342221313D+01 -0.2196203690D+00 0.1058760429D-01 0.3744763396D+00 0.2255954336D+00 0.5951670053D+00 0.1465675013D+00 0.9003984260D+00 0.4620010120D+00 Atom O2 Shell 2 SP 3 bf 5 - 8 0.000000000000 0.000000000000 2.683411108698 0.6333839781D+01 -0.9996722919D-01 0.1559162750D+00 0.1471848151D+01 0.3995128261D+00 0.6076837186D+00 0.4786906998D+00 0.7001154689D+00 0.3919573931D+00 Atom O3 Shell 3 SP 3 bf 9 - 12 2.323902188930 0.000000000000 -1.341705554349 0.6333839781D+01 -0.9996722919D-01 0.1559162750D+00 0.1471848151D+01 0.3995128261D+00 0.6076837186D+00 0.4786906998D+00 0.7001154689D+00 0.3919573931D+00 Atom O4 Shell 4 SP 3 bf 13 - 16 -2.323902188930 0.000000000000 -1.341705554349 0.6333839781D+01 -0.9996722919D-01 0.1559162750D+00 0.1471848151D+01 0.3995128261D+00 0.6076837186D+00 0.4786906998D+00 0.7001154689D+00 0.3919573931D+00 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 16 basis functions, 48 primitive gaussians, 16 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 63.4840589727 Hartrees. Warning! S atom 1 may be hypervalent but has no d functions. Do NDO integrals. One-electron integrals computed using PRISM. Generate AM1 integrals. NDO Nuclear repulsion= 97.241755638579 Hartrees. NBasis= 16 RedAO= F NBF= 16 NBsUse= 16 1.00D-04 NBFU= 16 Initial guess read from the checkpoint file: geom.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.707107 0.707107 0.000000 Ang= 180.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. SCF Done: E(RAM1) = -0.143830682887 A.U. after 11 cycles Convg = 0.3353D-08 -V/T = 0.9992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.43881 -1.43881 -1.38367 -0.78743 -0.70669 Alpha occ. eigenvalues -- -0.67156 -0.67156 -0.51992 -0.51180 -0.51180 Alpha occ. eigenvalues -- -0.51085 -0.51085 Alpha virt. eigenvalues -- -0.03513 -0.03489 0.09471 0.09471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43881 -1.43881 -1.38367 -0.78743 -0.70669 1 1 S 1S 0.00000 0.00000 0.39962 0.61697 0.00000 2 1PX 0.40685 0.00000 0.00000 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.63502 4 1PZ 0.00000 0.40685 0.00000 0.00000 0.00000 5 2 O 1S -0.00001 0.71931 0.50502 -0.27589 0.00000 6 1PX 0.05825 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.44600 8 1PZ 0.00000 -0.18848 -0.15829 -0.36102 0.00000 9 3 O 1S 0.62294 -0.35965 0.50502 -0.27589 0.00000 10 1PX -0.12680 0.10683 -0.13708 -0.31265 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.44600 12 1PZ 0.10683 -0.00343 0.07915 0.18051 0.00000 13 4 O 1S -0.62293 -0.35966 0.50502 -0.27589 0.00000 14 1PX -0.12680 -0.10684 0.13708 0.31265 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.44600 16 1PZ -0.10683 -0.00344 0.07915 0.18051 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.67156 -0.67156 -0.51992 -0.51180 -0.51180 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00000 0.46073 0.00000 -0.06598 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 4 1PZ -0.46073 0.00000 0.00000 0.00000 -0.06598 5 2 O 1S 0.33374 0.00000 0.00000 0.00000 0.09739 6 1PX 0.00000 0.43102 0.57735 0.65230 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.47748 0.00000 0.00000 0.00000 0.47832 9 3 O 1S -0.16687 -0.28903 0.00000 0.08434 -0.04870 10 1PX -0.39339 -0.25035 -0.28868 0.52181 0.07533 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ -0.20390 0.39339 -0.50000 0.07533 0.60880 13 4 O 1S -0.16687 0.28903 0.00000 -0.08434 -0.04870 14 1PX 0.39339 -0.25035 -0.28868 0.52181 -0.07533 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ -0.20390 -0.39339 0.50000 -0.07533 0.60880 11 12 13 14 15 O O V V V Eigenvalues -- -0.51085 -0.51085 -0.03513 -0.03489 0.09471 1 1 S 1S 0.00000 0.00000 0.67797 0.00000 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.78603 3 1PY 0.00000 0.00000 0.00000 0.77250 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S 0.00000 0.00000 -0.04661 0.00000 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 -0.22804 7 1PY 0.81650 -0.00002 0.00000 -0.36663 0.00000 8 1PZ 0.00000 0.00000 0.42184 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 -0.04661 0.00000 -0.14593 10 1PX 0.00000 0.00000 0.36532 0.00000 0.25617 11 1PY -0.40826 -0.70710 0.00000 -0.36663 0.00000 12 1PZ 0.00000 0.00000 -0.21092 0.00000 -0.27956 13 4 O 1S 0.00000 0.00000 -0.04661 0.00000 0.14593 14 1PX 0.00000 0.00000 -0.36532 0.00000 0.25617 15 1PY -0.40823 0.70712 0.00000 -0.36663 0.00000 16 1PZ 0.00000 0.00000 -0.21092 0.00000 0.27956 16 V Eigenvalues -- 0.09471 1 1 S 1S 0.00000 2 1PX 0.00000 3 1PY 0.00000 4 1PZ 0.78603 5 2 O 1S -0.16851 6 1PX 0.00000 7 1PY 0.00000 8 1PZ 0.41758 9 3 O 1S 0.08426 10 1PX -0.27956 11 1PY 0.00000 12 1PZ -0.06664 13 4 O 1S 0.08426 14 1PX 0.27956 15 1PY 0.00000 16 1PZ -0.06664 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08071 2 1PX 0.00000 0.76430 3 1PY 0.00000 0.00000 0.80649 4 1PZ 0.00000 0.00000 0.00000 0.76430 5 2 O 1S 0.06320 0.00000 0.00000 0.26491 1.93886 6 1PX 0.00000 0.35849 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.56644 0.00000 0.00000 8 1PZ -0.57199 0.00000 0.00000 -0.65646 0.18006 9 3 O 1S 0.06320 0.22942 0.00000 -0.13246 0.02405 10 1PX -0.49535 -0.40272 0.00000 0.43949 -0.06016 11 1PY 0.00000 0.00000 0.56644 0.00000 0.00000 12 1PZ 0.28599 0.43949 0.00000 0.10476 -0.04212 13 4 O 1S 0.06320 -0.22942 0.00000 -0.13246 0.02405 14 1PX 0.49535 -0.40272 0.00000 -0.43949 0.06016 15 1PY 0.00000 0.00000 0.56644 0.00000 0.00000 16 1PZ 0.28599 -0.43949 0.00000 0.10476 -0.04212 6 7 8 9 10 6 1PX 1.89600 7 1PY 0.00000 1.73117 8 1PZ 0.00000 0.00000 1.29537 9 3 O 1S -0.06656 0.00000 -0.03104 1.93886 10 1PX 0.11683 0.00000 -0.07474 0.15593 1.44553 11 1PY 0.00000 -0.26883 0.00000 0.00000 0.00000 12 1PZ -0.12750 0.00000 0.23360 -0.09003 0.26008 13 4 O 1S 0.06656 0.00000 -0.03104 0.02405 0.00639 14 1PX 0.11683 0.00000 0.07474 -0.00639 0.29198 15 1PY 0.00000 -0.26883 0.00000 0.00000 0.00000 16 1PZ 0.12750 0.00000 0.23360 0.07316 -0.02638 11 12 13 14 15 11 1PY 1.73117 12 1PZ 0.00000 1.74584 13 4 O 1S 0.00000 0.07316 1.93886 14 1PX 0.00000 0.02638 -0.15593 1.44553 15 1PY -0.26883 0.00000 0.00000 0.00000 1.73117 16 1PZ 0.00000 0.05845 -0.09003 -0.26008 0.00000 16 16 1PZ 1.74584 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.08071 2 1PX 0.00000 0.76430 3 1PY 0.00000 0.00000 0.80649 4 1PZ 0.00000 0.00000 0.00000 0.76430 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.93886 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.89600 7 1PY 0.00000 1.73117 8 1PZ 0.00000 0.00000 1.29537 9 3 O 1S 0.00000 0.00000 0.00000 1.93886 10 1PX 0.00000 0.00000 0.00000 0.00000 1.44553 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.73117 12 1PZ 0.00000 1.74584 13 4 O 1S 0.00000 0.00000 1.93886 14 1PX 0.00000 0.00000 0.00000 1.44553 15 1PY 0.00000 0.00000 0.00000 0.00000 1.73117 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 16 1PZ 1.74584 Gross orbital populations: 1 1 1 S 1S 1.08071 2 1PX 0.76430 3 1PY 0.80649 4 1PZ 0.76430 5 2 O 1S 1.93886 6 1PX 1.89600 7 1PY 1.73117 8 1PZ 1.29537 9 3 O 1S 1.93886 10 1PX 1.44553 11 1PY 1.73117 12 1PZ 1.74584 13 4 O 1S 1.93886 14 1PX 1.44553 15 1PY 1.73117 16 1PZ 1.74584 Condensed to atoms (all electrons): 1 2 3 4 1 S 3.415804 0.000000 0.000000 0.000000 2 O 0.000000 6.861399 0.000000 0.000000 3 O 0.000000 0.000000 6.861399 0.000000 4 O 0.000000 0.000000 0.000000 6.861399 Mulliken atomic charges: 1 1 S 2.584196 2 O -0.861399 3 O -0.861399 4 O -0.861399 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.584196 2 O -0.861399 3 O -0.861399 4 O -0.861399 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= -3.3118 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 9.724175563858D+01 E-N= 0.000000000000D+00 KE=-1.754436401119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.438814 -8.109967 2 O -1.438814 -8.109967 3 O -1.383671 -8.084592 4 O -0.787428 -7.199320 5 O -0.706687 -7.062374 6 O -0.671562 -7.065180 7 O -0.671562 -7.065180 8 O -0.519922 -7.014357 9 O -0.511803 -7.001044 10 O -0.511803 -7.001044 11 O -0.510850 -7.004397 12 O -0.510850 -7.004397 13 V -0.035132 -7.100446 14 V -0.034891 -6.633739 15 V 0.094707 -6.970138 16 V 0.094707 -6.970138 Total kinetic energy from orbitals=-1.754436401119D+02 1\1\GINC-CLUSTER-BIO\SP\RAM1\ZDO\O3S1\CHAQUIN\13-Dec-2012\0\\# AM1=old pop=full gfprint nosym guess=read\\*** SO3 ****\\0,1\S\O,1,1.42\O,1,1 .42,2,120.\O,1,1.42,2,120.,3,180.,0\\Version=AM64L-G09RevA.02\HF=-0.14 38307\RMSD=3.353e-09\Dipole=0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 0.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 13 14:44:49 2012. 0.94user 0.89system 0:01.84elapsed 99%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+292350minor)pagefaults 0swaps