Entering Link 1 = L1.EXE PID= 3670. 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 -------------------- #UHF/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=2,25=1,30=1/1,2,3; 4/7=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; 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=2,25=1,30=1/1,2,3; 4/5=5,7=2,16=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=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; --- CCH --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 R2 X 2 2. 1 90. H 2 R4 3 90. 1 180. 0 Variables: R2 1.27259 R4 1.05598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2726 estimate D2E/DX2 ! ! R2 R(3,2) 1.056 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 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 1.272586 3 1 0.000000 0.000000 2.328568 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.272586 0.000000 3 H 2.328568 1.055982 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.766468 2 6 0.000000 0.000000 -0.506118 3 1 0.000000 0.000000 -1.562100 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.4732704 40.4732704 Isotopes: C-12,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 19.3400869177 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.480D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) of initial guess= 0.7727 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727901. SCF Done: E(UHF) = -76.1458831943 A.U. after 19 cycles Convg = 0.1608D-08 -V/T = 2.0031 S**2 = 1.4139 Annihilation of the first spin contaminant: S**2 before annihilation 1.4139, after 1.0633 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Fully direct method. JobTyp=2 Pass 1: I= 3 to 7. JobTyp=3 Pass 1: I= 3 to 6. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1059871874D-01 E2= -0.2851573577D-01 alpha-beta T2 = 0.4840182183D-01 E2= -0.1291042143D+00 beta-beta T2 = 0.8942447569D-02 E2= -0.2323920086D-01 (S**2,0)= 0.14139D+01 (S**2,1)= 0.13016D+01 E(PUHF)= -0.76181915679D+02 E(PMP2)= -0.76360421382D+02 ANorm= 0.1033413271D+01 E2 = -0.1808591509D+00 EUMP2 = -0.76326742345163D+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= 710754. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 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 0.169646126 2 6 0.000000000 0.000000000 -0.178494786 3 1 0.000000000 0.000000000 0.008848660 ------------------------------------------------------------------- Cartesian Forces: Max 0.178494786 RMS 0.082137077 Internal Forces: Max 0.169646126 RMS 0.084938370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -11.30752 -11.24240 -1.02882 -0.74019 -0.60032 Alpha occ. eigenvalues -- -0.44086 -0.44086 Alpha virt. eigenvalues -- 0.20113 0.20113 0.27819 0.49162 0.65879 Alpha virt. eigenvalues -- 0.73061 0.73061 0.79325 0.89231 0.89231 Alpha virt. eigenvalues -- 1.02453 1.35970 1.43606 1.72787 1.72787 Alpha virt. eigenvalues -- 1.80665 1.80665 2.19914 2.19914 2.54065 Alpha virt. eigenvalues -- 2.73541 2.73541 3.30478 4.35285 4.64741 Beta occ. eigenvalues -- -11.26703 -11.24587 -1.00141 -0.71842 -0.41565 Beta occ. eigenvalues -- -0.41565 Beta virt. eigenvalues -- 0.05626 0.24519 0.24519 0.26696 0.54857 Beta virt. eigenvalues -- 0.66149 0.74141 0.74141 0.90864 0.90864 Beta virt. eigenvalues -- 0.93777 1.00357 1.39868 1.44397 1.77468 Beta virt. eigenvalues -- 1.77468 1.82331 1.82331 2.21685 2.21685 Beta virt. eigenvalues -- 2.60248 2.77516 2.77516 3.32913 4.41964 Beta virt. eigenvalues -- 4.63761 Condensed to atoms (all electrons): 1 2 3 1 C 5.290636 0.795399 -0.020646 2 C 0.795399 5.055271 0.359016 3 H -0.020646 0.359016 0.386555 Total atomic charges: 1 1 C -0.065389 2 C -0.209686 3 H 0.275075 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065389 2 C 0.065389 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.402046 -0.012670 -0.006841 2 C -0.012670 -1.519522 0.023025 3 H -0.006841 0.023025 0.110448 Total atomic spin densities: 1 1 C 2.382535 2 C -1.509167 3 H 0.126632 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 1.192943 2 C -0.098191 3 H 0.047171 Electronic spatial extent (au): = 51.6267 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.7265 Tot= 0.7265 Quadrupole moment (Debye-Ang): XX= -12.6108 YY= -12.6108 ZZ= -8.1849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.4702 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3968 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3968 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.5106 YYYY= -13.5106 ZZZZ= -38.0261 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5035 XXZZ= -10.3055 YYZZ= -10.3055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.934008691765D+01 E-N=-2.160142364172D+02 KE= 7.590731627834D+01 Symmetry A1 KE= 3.646806705327D+01 Symmetry A2 KE= 8.071042390096D-31 Symmetry B1 KE= 1.138651601977D+00 Symmetry B2 KE= 1.138651601977D+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 A1 A2 R1 0.75420 R2 0.00000 0.39060 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.39060 0.75420 RFO step: Lambda=-3.65776122D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08367461 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 2.40484 -0.16965 0.00000 -0.21453 -0.21453 2.19031 R2 1.99552 0.00885 0.00000 0.02071 0.02071 2.01623 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 Item Value Threshold Converged? Maximum Force 0.169646 0.000450 NO RMS Force 0.084938 0.000300 NO Maximum Displacement 0.136116 0.001800 NO RMS Displacement 0.083675 0.001200 NO Predicted change in Energy=-1.743924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.694439 2 6 0.000000 0.000000 0.464623 3 1 0.000000 0.000000 1.531566 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.159061 0.000000 3 H 2.226004 1.066943 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.706182 2 6 0.000000 0.000000 -0.452879 3 1 0.000000 0.000000 -1.519822 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 47.3089728 47.3089728 Isotopes: C-12,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.8382465887 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.067D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 1.3446 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727901. SCF Done: E(UHF) = -76.1446047458 A.U. after 13 cycles Convg = 0.8102D-08 -V/T = 1.9984 S**2 = 1.0043 Annihilation of the first spin contaminant: S**2 before annihilation 1.0043, after 0.7907 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Fully direct method. JobTyp=2 Pass 1: I= 3 to 7. JobTyp=3 Pass 1: I= 3 to 6. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1095979699D-01 E2= -0.2988021035D-01 alpha-beta T2 = 0.5440962923D-01 E2= -0.1451915850D+00 beta-beta T2 = 0.8793792506D-02 E2= -0.2312180560D-01 (S**2,0)= 0.10043D+01 (S**2,1)= 0.94356D+00 E(PUHF)= -0.76161558418D+02 E(PMP2)= -0.76357904048D+02 ANorm= 0.1036418457D+01 E2 = -0.1981936010D+00 EUMP2 = -0.76342798346721D+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= 710754. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 -0.067633083 2 6 0.000000000 0.000000000 0.069601670 3 1 0.000000000 0.000000000 -0.001968587 ------------------------------------------------------------------- Cartesian Forces: Max 0.069601670 RMS 0.032356524 Internal Forces: Max 0.067633083 RMS 0.033830863 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= 9.21D-01 RLast= 2.16D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.10482 R2 -0.01267 0.39101 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.39078 1.10504 RFO step: Lambda=-1.31692631D-05. Quartic linear search produced a step of -0.18838. Iteration 1 RMS(Cart)= 0.01700603 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 2.19031 0.06763 0.04041 0.00026 0.04068 2.23099 R2 2.01623 -0.00197 -0.00390 0.00579 0.00189 2.01812 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 Item Value Threshold Converged? Maximum Force 0.067633 0.000450 NO RMS Force 0.033831 0.000300 NO Maximum Displacement 0.027749 0.001800 NO RMS Displacement 0.017006 0.001200 NO Predicted change in Energy=-9.137713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.720867 2 6 0.000000 0.000000 0.459720 3 1 0.000000 0.000000 1.527665 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.180587 0.000000 3 H 2.248532 1.067945 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.717850 2 6 0.000000 0.000000 -0.462737 3 1 0.000000 0.000000 -1.530681 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.8506106 45.8506106 Isotopes: C-12,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.5214876893 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.298D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 1.0107 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727901. SCF Done: E(UHF) = -76.1480742667 A.U. after 13 cycles Convg = 0.3029D-08 -V/T = 1.9997 S**2 = 1.0675 Annihilation of the first spin contaminant: S**2 before annihilation 1.0675, after 0.8148 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Fully direct method. JobTyp=2 Pass 1: I= 3 to 7. JobTyp=3 Pass 1: I= 3 to 6. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1099446608D-01 E2= -0.2976757564D-01 alpha-beta T2 = 0.5389679921D-01 E2= -0.1430479998D+00 beta-beta T2 = 0.8902657724D-02 E2= -0.2325384873D-01 (S**2,0)= 0.10675D+01 (S**2,1)= 0.99632D+00 E(PUHF)= -0.76168265366D+02 E(PMP2)= -0.76362318336D+02 ANorm= 0.1036240282D+01 E2 = -0.1960694242D+00 EUMP2 = -0.76344143690920D+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= 710754. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 -0.000385651 2 6 0.000000000 0.000000000 0.002896775 3 1 0.000000000 0.000000000 -0.002511124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896775 RMS 0.001284341 Internal Forces: Max 0.002511124 RMS 0.001270282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.47D+00 RLast= 4.07D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.65341 R2 -0.00489 0.39181 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.39179 1.65343 RFO step: Lambda=-1.61156433D-05. Quartic linear search produced a step of 0.00431. Iteration 1 RMS(Cart)= 0.00256907 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 2.23099 0.00039 0.00018 0.00005 0.00023 2.23121 R2 2.01812 -0.00251 0.00001 -0.00641 -0.00640 2.01172 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 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.004193 0.001800 NO RMS Displacement 0.002569 0.001200 NO Predicted change in Energy=-8.082614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.716801 2 6 0.000000 0.000000 0.463906 3 1 0.000000 0.000000 1.528462 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.180707 0.000000 3 H 2.245263 1.064556 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.717654 2 6 0.000000 0.000000 -0.463053 3 1 0.000000 0.000000 -1.527609 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.8879243 45.8879243 Isotopes: C-12,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.5313635907 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.296D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) of initial guess= 1.0675 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727901. SCF Done: E(UHF) = -76.1481365948 A.U. after 11 cycles Convg = 0.3256D-08 -V/T = 1.9996 S**2 = 1.0678 Annihilation of the first spin contaminant: S**2 before annihilation 1.0678, after 0.8149 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Fully direct method. JobTyp=2 Pass 1: I= 3 to 7. JobTyp=3 Pass 1: I= 3 to 6. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1099272401D-01 E2= -0.2976636696D-01 alpha-beta T2 = 0.5385291868D-01 E2= -0.1429968085D+00 beta-beta T2 = 0.8899018634D-02 E2= -0.2325121065D-01 (S**2,0)= 0.10678D+01 (S**2,1)= 0.99658D+00 E(PUHF)= -0.76168336720D+02 E(PMP2)= -0.76362334821D+02 ANorm= 0.1036216513D+01 E2 = -0.1960143861D+00 EUMP2 = -0.76344150980891D+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= 710754. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 0.000004740 2 6 0.000000000 0.000000000 -0.000262249 3 1 0.000000000 0.000000000 0.000257509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262249 RMS 0.000122523 Internal Forces: Max 0.000257509 RMS 0.000128776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 9.02D-01 RLast= 6.41D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.64851 R2 -0.00248 0.43228 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.43227 1.64852 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.09173. Iteration 1 RMS(Cart)= 0.00024049 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 0.00000 -0.00002 0.00002 0.00000 2.23121 R2 2.01172 0.00026 0.00059 0.00000 0.00059 2.01231 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 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.525417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1807 -DE/DX = 0. ! ! R2 R(3,2) 1.0646 -DE/DX = 0.0003 ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -0.717654 2 6 0.000000 0.000000 0.463053 3 1 0.000000 0.000000 1.527609 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 C 1.180707 0.000000 3 H 2.245263 1.064556 0.000000 Stoichiometry C2H(2) Framework group C*V[C*(HCC)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.717654 2 6 0.000000 0.000000 -0.463053 3 1 0.000000 0.000000 -1.527609 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.8879243 45.8879243 Isotopes: C-12,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 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. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 20.5313635907 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -11.28978 -11.23334 -1.05623 -0.73256 -0.60085 Alpha occ. eigenvalues -- -0.44591 -0.44591 Alpha virt. eigenvalues -- 0.21495 0.21495 0.27728 0.50311 0.64936 Alpha virt. eigenvalues -- 0.71940 0.71940 0.83131 0.90233 0.90233 Alpha virt. eigenvalues -- 1.01067 1.45132 1.49445 1.78434 1.78434 Alpha virt. eigenvalues -- 1.78986 1.78986 2.24583 2.24583 2.61997 Alpha virt. eigenvalues -- 2.84013 2.84013 3.49220 4.39610 4.67430 Beta occ. eigenvalues -- -11.24862 -11.23767 -1.02106 -0.72024 -0.42163 Beta occ. eigenvalues -- -0.42163 Beta virt. eigenvalues -- 0.05803 0.25882 0.25882 0.27024 0.56643 Beta virt. eigenvalues -- 0.65107 0.72971 0.72971 0.92014 0.92014 Beta virt. eigenvalues -- 0.96243 0.99696 1.46311 1.53351 1.79980 Beta virt. eigenvalues -- 1.79980 1.83891 1.83891 2.26396 2.26396 Beta virt. eigenvalues -- 2.67369 2.87967 2.87967 3.52486 4.46145 Beta virt. eigenvalues -- 4.66616 Condensed to atoms (all electrons): 1 2 3 1 C 5.185431 0.957509 -0.028657 2 C 0.957509 4.836672 0.360589 3 H -0.028657 0.360589 0.399015 Total atomic charges: 1 1 C -0.114284 2 C -0.154769 3 H 0.269053 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.114284 2 C 0.114284 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.958308 0.007424 -0.009479 2 C 0.007424 -1.067656 0.014869 3 H -0.009479 0.014869 0.083720 Total atomic spin densities: 1 1 C 1.956254 2 C -1.045364 3 H 0.089110 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 1.029304 2 C 0.016705 3 H 0.033281 Electronic spatial extent (au): = 48.3737 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.7117 Tot= 0.7117 Quadrupole moment (Debye-Ang): XX= -12.3756 YY= -12.3756 ZZ= -8.0826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1831 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3541 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3541 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.0316 YYYY= -13.0316 ZZZZ= -34.6499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3439 XXZZ= -9.3604 YYZZ= -9.3604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.053136359074D+01 E-N=-2.186595823724D+02 KE= 7.617601663320D+01 Symmetry A1 KE= 3.661333941704D+01 Symmetry A2 KE= 2.506651115972D-30 Symmetry B1 KE= 1.131079696543D+00 Symmetry B2 KE= 1.131079696543D+00 1|1|GINC-UNK|FOpt|UMP2-FC|6-31G(d)|C2H1(2)|PCUSER|07-Dec-1995|0||#UHF/ 6-31G* FOPT MP2||CCH||0,2|C,0.,0.,-0.7176542188|C,0.,0.,0.463052715|H, 0.,0.,1.5276090223||Version=486-Windows-G94RevB.2|State=2-SG|HF=-76.14 81366|MP2=-76.344151|PUHF=-76.1683367|PMP2-0=-76.3623348|S2=1.068|S2-1 =0.997|S2A=0.815|RMSD=3.256e-009|RMSF=1.225e-004|Dipole=0.,0.,0.302937 1|PG=C*V [C*(H1C1C1)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 26 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94