Entering Gaussian System, Link 0=/usr/local/g98/g98 Initial command: /usr/local/g98/l1.exe /scratch/allaccess/Gau-56755.inp -scrdir=/scratch/allaccess/ Entering Link 1 = /usr/local/g98/l1.exe PID= 56760. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 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 --------------------------------------------------------------- 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 98, Revision A.11.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. *************************************************** Gaussian 98: DEC-AXP-OSF/1-G98RevA.11.2 4-Jan-2002 5-Feb-2003 *************************************************** --------------------- # rhf/sto-3g pop=full --------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=4/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --- lip --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.22732 B2 1.11046 B3 1.11046 A1 122.22492 A2 122.22492 D1 -179.99762 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.227317( 1) 3 3 H 1 1.110457( 2) 2 122.225( 4) 4 4 H 1 1.110457( 3) 2 122.225( 5) 3 -179.998( 6) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.227317 3 1 0 0.939404 0.000000 -0.592145 4 1 0 -0.939404 0.000039 -0.592145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.227317 0.000000 3 H 1.110457 2.047662 0.000000 4 H 1.110457 2.047662 1.878807 0.000000 Interatomic angles: O2-C1-H3=122.2249 O2-C1-H4=122.2249 H3-C1-H4=115.5502 Stoichiometry CH2O Framework group CS[SG(CO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.539640 0.000000 2 8 0 0.000002 -0.687677 0.000000 3 1 0 -0.000017 1.131785 0.939404 4 1 0 -0.000017 1.131785 -0.939404 --------------------------------------------------------------------- Rotational constants (GHZ): 284.1172434 37.5107942 33.1359901 Isotopes: C-12,O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A' symmetry. There are 3 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.500. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions 36 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.8309795463 Hartrees. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T NBF= 9 3 NBsUse= 12 1.00D-04 NBFU= 9 3 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Keep R1 integrals in memory in canonical form, NReq= 809157. Convergence on energy, delta-E=4.58D-05 SCF Done: E(RHF) = -112.353944061 A.U. after 5 cycles Convg = 0.3232D-03 -V/T = 2.0092 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.30895 -11.12307 -1.32943 -0.80425 -0.62817 Alpha occ. eigenvalues -- -0.54075 -0.43662 -0.35376 Alpha virt. eigenvalues -- 0.27896 0.61528 0.72774 0.89725 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A")--O EIGENVALUES -- -20.30895 -11.12307 -1.32943 -0.80425 -0.62817 1 1 C 1S 0.00053 0.99265 -0.12109 -0.18646 0.00000 2 2S -0.00698 0.03267 0.27805 0.58251 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY 0.00618 -0.00056 -0.15632 0.22020 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53251 6 2 O 1S 0.99431 0.00016 -0.21974 0.09937 0.00000 7 2S 0.02573 -0.00566 0.77289 -0.43255 0.00000 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00547 -0.00172 0.16611 0.16753 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.43800 11 3 H 1S 0.00019 -0.00643 0.03144 0.26393 0.30422 12 4 H 1S 0.00019 -0.00643 0.03144 0.26393 -0.30422 6 7 8 9 10 (A')--O (A')--O (A")--O (A')--V (A')--V EIGENVALUES -- -0.54075 -0.43662 -0.35376 0.27896 0.61528 1 1 C 1S -0.03198 0.00000 0.00000 0.00000 -0.20693 2 2S 0.10550 0.00001 0.00000 0.00002 1.28085 3 2PX 0.00001 0.60979 0.00000 0.81955 -0.00003 4 2PY -0.45195 0.00001 0.00000 0.00001 0.44428 5 2PZ 0.00000 0.00000 -0.17948 0.00000 0.00000 6 2 O 1S 0.09259 0.00000 0.00000 0.00000 0.02685 7 2S -0.49190 0.00000 0.00000 0.00000 -0.15271 8 2PX 0.00000 0.67778 0.00000 -0.76427 0.00001 9 2PY 0.67381 -0.00001 0.00000 0.00000 -0.24016 10 2PZ 0.00000 0.00000 0.87301 0.00000 0.00000 11 3 H 1S -0.16247 0.00000 -0.35405 -0.00001 -0.88208 12 4 H 1S -0.16247 0.00000 0.35405 -0.00001 -0.88208 11 12 (A")--V (A')--V EIGENVALUES -- 0.72774 0.89725 1 1 C 1S 0.00000 0.09599 2 2S 0.00000 -0.62715 3 2PX 0.00000 0.00000 4 2PY 0.00000 1.15689 5 2PZ 1.14366 0.00000 6 2 O 1S 0.00000 -0.11460 7 2S 0.00000 0.84377 8 2PX 0.00000 0.00000 9 2PY 0.00000 0.92021 10 2PZ -0.31185 0.00000 11 3 H 1S -0.83349 -0.14537 12 4 H 1S 0.83349 -0.14537 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07161 2 2S -0.22646 0.85774 3 2PX 0.00000 0.00001 0.74368 4 2PY -0.01646 0.07413 0.00000 0.55445 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63156 6 2 O 1S 0.01161 -0.00076 0.00000 0.04106 0.00000 7 2S -0.00561 -0.17865 0.00000 0.01282 0.00000 8 2PX 0.00000 0.00001 0.82660 0.00001 0.00000 9 2PY -0.14922 0.42953 0.00000 -0.58714 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.15310 11 3 H 1S -0.10841 0.29027 0.00000 0.25328 0.45109 12 4 H 1S -0.10841 0.29027 0.00000 0.25328 -0.45109 6 7 8 9 10 6 2 O 1S 2.11076 7 2S -0.46557 2.05424 8 2PX 0.00000 0.00000 0.91877 9 2PY 0.09595 -0.55076 0.00000 1.01942 10 2PZ 0.00000 0.00000 0.00000 0.00000 1.90799 11 3 H 1S 0.00892 -0.01981 0.00000 -0.12005 -0.35169 12 4 H 1S 0.00892 -0.01981 0.00000 -0.12005 0.35169 11 12 11 3 H 1S 0.62998 12 4 H 1S -0.24163 0.62998 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07161 2 2S -0.05624 0.85774 3 2PX 0.00000 0.00000 0.74368 4 2PY 0.00000 0.00000 0.00000 0.55445 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63156 6 2 O 1S 0.00000 -0.00003 0.00000 -0.00245 0.00000 7 2S -0.00019 -0.06348 0.00000 -0.00558 0.00000 8 2PX 0.00000 0.00000 0.16877 0.00000 0.00000 9 2PY -0.00868 0.13610 0.00000 0.18387 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.03126 11 3 H 1S -0.00644 0.13905 0.00000 0.06215 0.17560 12 4 H 1S -0.00644 0.13905 0.00000 0.06215 0.17560 6 7 8 9 10 6 2 O 1S 2.11076 7 2S -0.11020 2.05424 8 2PX 0.00000 0.00000 0.91877 9 2PY 0.00000 0.00000 0.00000 1.01942 10 2PZ 0.00000 0.00000 0.00000 0.00000 1.90799 11 3 H 1S 0.00004 -0.00136 0.00000 -0.00822 -0.01243 12 4 H 1S 0.00004 -0.00136 0.00000 -0.00822 -0.01243 11 12 11 3 H 1S 0.62998 12 4 H 1S -0.03503 0.62998 Gross orbital populations: 1 1 1 C 1S 1.99362 2 2S 1.15219 3 2PX 0.91245 4 2PY 0.85459 5 2PZ 1.01402 6 2 O 1S 1.99816 7 2S 1.87206 8 2PX 1.08755 9 2PY 1.31428 10 2PZ 1.91440 11 3 H 1S 0.94334 12 4 H 1S 0.94334 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.746555 0.439591 0.370362 0.370362 2 O 0.439591 7.790786 -0.021968 -0.021968 3 H 0.370362 -0.021968 0.629981 -0.035032 4 H 0.370362 -0.021968 -0.035032 0.629981 Total atomic charges: 1 1 C 0.073129 2 O -0.186442 3 H 0.056656 4 H 0.056656 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186442 2 O -0.186442 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 59.1734 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 1.5550 Z= 0.0000 Tot= 1.5550 Quadrupole moment (Debye-Ang): XX= -10.4355 YY= -11.2990 ZZ= -10.5094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -2.7105 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.6361 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4166 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -6.8945 YYYY= -40.3186 ZZZZ= -14.6892 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7788 XXZZ= -3.8415 YYZZ= -8.3242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.083097954628D+01 E-N=-3.266534808905D+02 KE= 1.113349143453D+02 Symmetry A' KE= 1.044946993896D+02 Symmetry A" KE= 6.840214955719D+00 1\1\GINC-LEINSTER\SP\RHF\STO-3G\C1H2O1\BURKE\05-Feb-2003\0\\# RHF/STO- 3G POP=FULL\\lip\\0,1\C\O,1,1.227317\H,1,1.110457,2,122.224918\H,1,1.1 10457,2,122.224918,3,-179.997621,0\\Version=DEC-AXP-OSF/1-G98RevA.11.2 \State=1-A'\HF=-112.3539441\RMSD=3.232e-04\Dipole=0.,0.0000058,-0.6117 632\PG=CS [SG(C1O1),X(H2)]\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 98.