Entering Link 1 = L1.EXE PID= 3718. 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.2, 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: 486-Windows-G94RevB.2 3-May-1995 07-Dec-1995 *********************************************** %chk=631sm Default route: MaxDisk=209715200 -------------------- #RHF/6-31G* FOPT MP2 -------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---- HCCH ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 X 2 1. 1 90. H 2 R3 3 90. 1 180. 0 H 2 R4 3 90. 1 0. 0 Variables: R2 1.18071 R3 1.06456 R4 2.24526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1807 estimate D2E/DX2 ! ! R2 R(3,2) 1.0646 estimate D2E/DX2 ! ! R3 R(4,1) 1.0646 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ! A3 L(2,1,4) 180. estimate D2E/DX2 ! ! A4 L(2,1,4) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.180707 3 1 0.000000 0.000000 2.245263 4 1 0.000000 0.000000 -1.064556 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.180707 0.000000 3 H 2.245263 1.064556 0.000000 4 H 1.064556 2.245263 3.309820 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.590353 2 6 0.000000 0.000000 -0.590353 3 1 0.000000 0.000000 -1.654910 4 1 0.000000 0.000000 1.654910 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 36.3981998 36.3981998 Isotopes: C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 25.0878838243 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.927D-04 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (?A) (?A) (SGU) (?A) (PIU) (PIU) (SGU) (PIU) (PIU) (SGU) (SGU) (?B) (?B) (?B) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 626243. SCF Done: E(RHF) = -76.8176786366 A.U. after 9 cycles Convg = 0.2922D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coeffient is 0.14829580D+02 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1180833605D-01 E2= -0.2987253204D-01 alpha-beta T2 = 0.7300396622D-01 E2= -0.1866457634D+00 beta-beta T2 = 0.1180833605D-01 E2= -0.2987253204D-01 ANorm= 0.1047196561D+01 E2 = -0.2463908274D+00 EUMP2 = -0.77064069464012D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 608840. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.080030538 2 6 0.000000000 0.000000000 0.080030538 3 1 0.000000000 0.000000000 0.000868424 4 1 0.000000000 0.000000000 -0.000868424 ------------------------------------------------------------------- Cartesian Forces: Max 0.080030538 RMS 0.032674254 Internal Forces: Max 0.080898962 RMS 0.030580457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.23383 -11.22958 -1.02586 -0.75616 -0.67074 Alpha occ. eigenvalues -- -0.40557 -0.40557 Alpha virt. eigenvalues -- 0.22404 0.22404 0.25158 0.29605 0.62688 Alpha virt. eigenvalues -- 0.64260 0.74166 0.74166 0.91411 0.91411 Alpha virt. eigenvalues -- 0.94017 1.04171 1.29959 1.59738 1.75564 Alpha virt. eigenvalues -- 1.81072 1.81072 1.81332 1.81332 2.26551 Alpha virt. eigenvalues -- 2.26551 2.78943 2.85296 2.85296 3.65544 Alpha virt. eigenvalues -- 4.58470 4.77750 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.811904 1.124554 -0.006056 0.347102 2 C 1.124554 4.811904 0.347102 -0.006056 3 H -0.006056 0.347102 0.379861 0.001588 4 H 0.347102 -0.006056 0.001588 0.379861 Total atomic charges: 1 1 C -0.277505 2 C -0.277505 3 H 0.277505 4 H 0.277505 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 59.1912 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -13.3137 YY= -13.3137 ZZ= -6.5897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.9910 YYYY= -13.9910 ZZZZ= -35.1989 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6637 XXZZ= -11.4895 YYZZ= -11.4895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.508788382431D+01 E-N=-2.290812974708D+02 KE= 7.672479017483D+01 Symmetry AG KE= 3.803278274291D+01 Symmetry B1G KE= 1.597198761957D-30 Symmetry B2G KE=-3.221361321421D-17 Symmetry B3G KE= 1.825345673029D-17 Symmetry AU KE= 3.213748270327D-31 Symmetry B1U KE= 3.444290076487D+01 Symmetry B2U KE= 2.124553333524D+00 Symmetry B3U KE= 2.124553333524D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.15147 R2 0.00000 0.37927 R3 0.00000 0.00000 0.37927 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.37927 Eigenvalues --- 0.37927 1.15147 RFO step: Lambda=-5.65983379D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02729079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23121 0.08090 0.00000 0.06991 0.06991 2.30113 R2 2.01172 0.00087 0.00000 0.00226 0.00226 2.01398 R3 2.01172 0.00087 0.00000 0.00226 0.00226 2.01398 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.080899 0.000450 NO RMS Force 0.030580 0.000300 NO Maximum Displacement 0.037213 0.001800 NO RMS Displacement 0.027291 0.001200 NO Predicted change in Energy=-2.816055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.608852 2 6 0.000000 0.000000 0.608852 3 1 0.000000 0.000000 1.674602 4 1 0.000000 0.000000 -1.674602 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217703 0.000000 3 H 2.283454 1.065750 0.000000 4 H 1.065750 2.283454 3.349204 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.608852 2 6 0.000000 0.000000 -0.608852 3 1 0.000000 0.000000 -1.674602 4 1 0.000000 0.000000 1.674602 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7356737 34.7356737 Isotopes: C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.5418111219 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.099D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 626243. SCF Done: E(RHF) = -76.8153985633 A.U. after 8 cycles Convg = 0.1844D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coeffient is 0.13240988D+02 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1251293386D-01 E2= -0.3053270613D-01 alpha-beta T2 = 0.7707160338D-01 E2= -0.1903292307D+00 beta-beta T2 = 0.1251293386D-01 E2= -0.3053270613D-01 ANorm= 0.1049808302D+01 E2 = -0.2513946429D+00 EUMP2 = -0.77066793206201D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 608840. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000456686 2 6 0.000000000 0.000000000 -0.000456686 3 1 0.000000000 0.000000000 0.000353973 4 1 0.000000000 0.000000000 -0.000353973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456686 RMS 0.000235888 Internal Forces: Max 0.000353973 RMS 0.000193148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.67D-01 RLast= 7.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.15892 R2 -0.00488 0.37918 R3 -0.00488 -0.00008 0.37918 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.37904 Eigenvalues --- 0.37927 1.15898 RFO step: Lambda=-6.62151573D-07. Quartic linear search produced a step of -0.00110. Iteration 1 RMS(Cart)= 0.00047484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30113 -0.00010 -0.00008 -0.00001 -0.00009 2.30104 R2 2.01398 0.00035 0.00000 0.00093 0.00093 2.01491 R3 2.01398 0.00035 0.00000 0.00093 0.00093 2.01491 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-3.345281D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2177 -DE/DX = -0.0001 ! ! R2 R(3,2) 1.0658 -DE/DX = 0.0004 ! ! R3 R(4,1) 1.0658 -DE/DX = 0.0004 ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ! A3 L(2,1,4) 180. -DE/DX = 0. ! ! A4 L(2,1,4) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.608852 2 6 0.000000 0.000000 0.608852 3 1 0.000000 0.000000 1.674602 4 1 0.000000 0.000000 -1.674602 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.217703 0.000000 3 H 2.283454 1.065750 0.000000 4 H 1.065750 2.283454 3.349204 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.608852 2 6 0.000000 0.000000 -0.608852 3 1 0.000000 0.000000 -1.674602 4 1 0.000000 0.000000 1.674602 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.7356737 34.7356737 Isotopes: C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U 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. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.5418111219 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.24433 -11.24096 -1.01507 -0.76131 -0.66966 Alpha occ. eigenvalues -- -0.39690 -0.39690 Alpha virt. eigenvalues -- 0.21237 0.21237 0.24649 0.29487 0.60986 Alpha virt. eigenvalues -- 0.64699 0.74972 0.74972 0.90319 0.90319 Alpha virt. eigenvalues -- 0.93878 1.04583 1.28384 1.52972 1.74292 Alpha virt. eigenvalues -- 1.78489 1.78489 1.82080 1.82080 2.24263 Alpha virt. eigenvalues -- 2.24263 2.76182 2.80960 2.80960 3.55834 Alpha virt. eigenvalues -- 4.54884 4.76072 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.844572 1.095573 -0.007332 0.349578 2 C 1.095573 4.844572 0.349578 -0.007332 3 H -0.007332 0.349578 0.373978 0.001385 4 H 0.349578 -0.007332 0.001385 0.373978 Total atomic charges: 1 1 C -0.282391 2 C -0.282391 3 H 0.282391 4 H 0.282391 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 60.7466 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -13.4833 YY= -13.4833 ZZ= -6.4341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -14.3412 YYYY= -14.3412 ZZZZ= -35.8734 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7804 XXZZ= -11.8970 YYZZ= -11.8970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.454181112192D+01 E-N=-2.278013087557D+02 KE= 7.653717358680D+01 Symmetry AG KE= 3.789850498551D+01 Symmetry B1G KE= 1.915339276594D-30 Symmetry B2G KE=-1.612215117700D-17 Symmetry B3G KE=-1.000939646053D-16 Symmetry AU KE= 1.232957143054D-31 Symmetry B1U KE= 3.445342547321D+01 Symmetry B2U KE= 2.092621564041D+00 Symmetry B3U KE= 2.092621564041D+00 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|C2H2|PCUSER|07-Dec-1995|0||#RHF/6-3 1G* FOPT MP2||HCCH||0,1|C,0.,0.,-0.608851733|C,0.,0.,0.608851733|H,0., 0.,1.6746019072|H,0.,0.,-1.6746019072||Version=486-Windows-G94RevB.2|S tate=1-SGG|HF=-76.8153986|MP2=-77.0667932|RMSD=1.844e-009|RMSF=2.359e- 004|Dipole=0.,0.,0.|PG=D*H [C*(H1C1.C1H1)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94