Entering Link 1 = C:\G03W\l1.exe PID= 2452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2009 ****************************************** %chk=hcrawford_ethane_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # opt mp2/6-311g(d,p) nosymm geom=connectivity ---------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1,31=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2,30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1,31=1/2; 7/12=2,30=1/1,2,3,16; 1/18=20/3(-8); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------------- Ethane Staggered 6-311G(d,p) Opt -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 Variables: B1 1.5289 B2 1.09331 B3 1.09331 B4 1.09331 B5 1.09331 B6 1.09331 B7 1.09331 A1 111.14135 A2 111.14135 A3 111.14135 A4 111.14135 A5 111.14135 A6 111.14135 D1 120. D2 -120. D3 180. D4 -60. D5 60. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,5) 1.0933 estimate D2E/DX2 ! ! R5 R(2,6) 1.0933 estimate D2E/DX2 ! ! R6 R(2,7) 1.0933 estimate D2E/DX2 ! ! R7 R(2,8) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.1414 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.1414 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1414 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7507 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.7507 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.7507 estimate D2E/DX2 ! ! A7 A(1,2,6) 111.1414 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.1414 estimate D2E/DX2 ! ! A9 A(1,2,8) 111.1414 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.7507 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.7507 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.7507 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528900 3 1 0 1.019720 0.000000 -0.394323 4 1 0 -0.509860 -0.883103 -0.394323 5 1 0 -0.509860 0.883103 -0.394323 6 1 0 -1.019720 0.000000 1.923223 7 1 0 0.509860 -0.883103 1.923223 8 1 0 0.509860 0.883103 1.923223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528900 0.000000 3 H 1.093307 2.176836 0.000000 4 H 1.093307 2.176836 1.766207 0.000000 5 H 1.093307 2.176836 1.766207 1.766207 0.000000 6 H 2.176836 1.093307 3.087124 2.531965 2.531965 7 H 2.176836 1.093307 2.531965 2.531965 3.087124 8 H 2.176836 1.093307 2.531965 3.087124 2.531965 6 7 8 6 H 0.000000 7 H 1.766207 0.000000 8 H 1.766207 1.766207 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D Rotational constants (GHZ): 80.3746209 19.9843964 19.9843964 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020542871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4915500. SCF Done: E(RHF) = -79.2515049595 A.U. after 9 cycles Convg = 0.2812D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 70 NOA= 7 NOB= 7 NVA= 63 NVB= 63 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1137964327D-01 E2= -0.3307196093D-01 alpha-beta T2 = 0.8207040002D-01 E2= -0.2532397051D+00 beta-beta T2 = 0.1137964327D-01 E2= -0.3307196093D-01 ANorm= 0.1051108789D+01 E2 = -0.3193836270D+00 EUMP2 = -0.79570888586552D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4672217. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.21313 -11.21253 -1.01718 -0.84093 -0.59627 Alpha occ. eigenvalues -- -0.59627 -0.50872 -0.48647 -0.48647 Alpha virt. eigenvalues -- 0.15857 0.19887 0.21504 0.21504 0.25580 Alpha virt. eigenvalues -- 0.25580 0.38940 0.45906 0.45906 0.47354 Alpha virt. eigenvalues -- 0.47354 0.48381 0.75674 0.79424 0.81046 Alpha virt. eigenvalues -- 0.81046 0.81527 0.81527 0.84476 0.95460 Alpha virt. eigenvalues -- 1.05512 1.19453 1.19453 1.50701 1.50701 Alpha virt. eigenvalues -- 1.73042 1.73099 1.73099 1.73392 1.73392 Alpha virt. eigenvalues -- 1.73818 1.76328 1.96732 1.96732 1.98379 Alpha virt. eigenvalues -- 2.11828 2.11828 2.28914 2.38910 2.40553 Alpha virt. eigenvalues -- 2.40553 2.62735 2.64511 2.64511 2.68277 Alpha virt. eigenvalues -- 2.68277 2.79212 2.82967 2.82967 2.95358 Alpha virt. eigenvalues -- 2.95358 3.00000 3.00000 3.05753 3.14049 Alpha virt. eigenvalues -- 3.54175 4.20441 4.20441 4.20947 4.20947 Alpha virt. eigenvalues -- 4.64434 25.05334 25.12520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.774505 0.349656 0.415347 0.415347 0.415347 -0.037300 2 C 0.349656 4.774505 -0.037300 -0.037300 -0.037300 0.415347 3 H 0.415347 -0.037300 0.596652 -0.028891 -0.028891 0.007471 4 H 0.415347 -0.037300 -0.028891 0.596652 -0.028891 -0.005245 5 H 0.415347 -0.037300 -0.028891 -0.028891 0.596652 -0.005245 6 H -0.037300 0.415347 0.007471 -0.005245 -0.005245 0.596652 7 H -0.037300 0.415347 -0.005245 -0.005245 0.007471 -0.028891 8 H -0.037300 0.415347 -0.005245 0.007471 -0.005245 -0.028891 7 8 1 C -0.037300 -0.037300 2 C 0.415347 0.415347 3 H -0.005245 -0.005245 4 H -0.005245 0.007471 5 H 0.007471 -0.005245 6 H -0.028891 -0.028891 7 H 0.596652 -0.028891 8 H -0.028891 0.596652 Mulliken atomic charges: 1 1 C -0.258304 2 C -0.258304 3 H 0.086101 4 H 0.086101 5 H 0.086101 6 H 0.086101 7 H 0.086101 8 H 0.086101 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 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 147.6044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9764 YY= -14.9764 ZZ= -15.7085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2440 YY= 0.2440 ZZ= -0.4880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -36.0250 XYY= 0.0000 XXY= 0.0000 XXZ= -11.4487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.4487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.6343 YYYY= -29.6343 ZZZZ= -150.3224 XXXY= 0.0000 XXXZ= -1.3796 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8781 XXZZ= -28.5062 YYZZ= -28.5062 XXYZ= 0.0000 YYXZ= 1.3796 ZZXY= 0.0000 N-N= 4.220205428712D+01 E-N=-2.681465596347D+02 KE= 7.915536464760D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000011933 2 6 0.000000000 0.000000000 -0.000011933 3 1 0.000028183 0.000000000 0.000004479 4 1 -0.000014092 -0.000024407 0.000004479 5 1 -0.000014092 0.000024407 0.000004479 6 1 -0.000028183 0.000000000 -0.000004479 7 1 0.000014092 -0.000024407 -0.000004479 8 1 0.000014092 0.000024407 -0.000004479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028183 RMS 0.000014678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025370 RMS 0.000015558 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00384 0.05509 0.05509 0.05509 0.05509 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29525 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.344331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82969221D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010587 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88920 -0.00003 0.00000 -0.00009 -0.00009 2.88912 R2 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 R3 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 R4 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 R5 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 R6 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 R7 2.06605 0.00002 0.00000 0.00007 0.00007 2.06612 A1 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A2 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A3 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A4 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 A5 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 A6 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 A7 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A8 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A9 1.93978 -0.00001 0.00000 -0.00009 -0.00009 1.93970 A10 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 A11 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 A12 1.88060 0.00001 0.00000 0.00009 0.00009 1.88070 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.414846D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.1414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1414 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1414 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7507 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.7507 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.7507 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.1414 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.1414 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.1414 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.7507 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.7507 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.7507 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528900 3 1 0 1.019720 0.000000 -0.394323 4 1 0 -0.509860 -0.883103 -0.394323 5 1 0 -0.509860 0.883103 -0.394323 6 1 0 -1.019720 0.000000 1.923223 7 1 0 0.509860 -0.883103 1.923223 8 1 0 0.509860 0.883103 1.923223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528900 0.000000 3 H 1.093307 2.176836 0.000000 4 H 1.093307 2.176836 1.766207 0.000000 5 H 1.093307 2.176836 1.766207 1.766207 0.000000 6 H 2.176836 1.093307 3.087124 2.531965 2.531965 7 H 2.176836 1.093307 2.531965 2.531965 3.087124 8 H 2.176836 1.093307 2.531965 3.087124 2.531965 6 7 8 6 H 0.000000 7 H 1.766207 0.000000 8 H 1.766207 1.766207 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D Rotational constants (GHZ): 80.3746209 19.9843964 19.9843964 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.21313 -11.21253 -1.01718 -0.84093 -0.59627 Alpha occ. eigenvalues -- -0.59627 -0.50872 -0.48647 -0.48647 Alpha virt. eigenvalues -- 0.15857 0.19887 0.21504 0.21504 0.25580 Alpha virt. eigenvalues -- 0.25580 0.38940 0.45906 0.45906 0.47354 Alpha virt. eigenvalues -- 0.47354 0.48381 0.75674 0.79424 0.81046 Alpha virt. eigenvalues -- 0.81046 0.81527 0.81527 0.84476 0.95460 Alpha virt. eigenvalues -- 1.05512 1.19453 1.19453 1.50701 1.50701 Alpha virt. eigenvalues -- 1.73042 1.73099 1.73099 1.73392 1.73392 Alpha virt. eigenvalues -- 1.73818 1.76328 1.96732 1.96732 1.98379 Alpha virt. eigenvalues -- 2.11828 2.11828 2.28914 2.38910 2.40553 Alpha virt. eigenvalues -- 2.40553 2.62735 2.64511 2.64511 2.68277 Alpha virt. eigenvalues -- 2.68277 2.79212 2.82967 2.82967 2.95358 Alpha virt. eigenvalues -- 2.95358 3.00000 3.00000 3.05753 3.14049 Alpha virt. eigenvalues -- 3.54175 4.20441 4.20441 4.20947 4.20947 Alpha virt. eigenvalues -- 4.64434 25.05334 25.12520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.774505 0.349656 0.415347 0.415347 0.415347 -0.037300 2 C 0.349656 4.774505 -0.037300 -0.037300 -0.037300 0.415347 3 H 0.415347 -0.037300 0.596652 -0.028891 -0.028891 0.007471 4 H 0.415347 -0.037300 -0.028891 0.596652 -0.028891 -0.005245 5 H 0.415347 -0.037300 -0.028891 -0.028891 0.596652 -0.005245 6 H -0.037300 0.415347 0.007471 -0.005245 -0.005245 0.596652 7 H -0.037300 0.415347 -0.005245 -0.005245 0.007471 -0.028891 8 H -0.037300 0.415347 -0.005245 0.007471 -0.005245 -0.028891 7 8 1 C -0.037300 -0.037300 2 C 0.415347 0.415347 3 H -0.005245 -0.005245 4 H -0.005245 0.007471 5 H 0.007471 -0.005245 6 H -0.028891 -0.028891 7 H 0.596652 -0.028891 8 H -0.028891 0.596652 Mulliken atomic charges: 1 1 C -0.258304 2 C -0.258304 3 H 0.086101 4 H 0.086101 5 H 0.086101 6 H 0.086101 7 H 0.086101 8 H 0.086101 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 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 147.6044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9764 YY= -14.9764 ZZ= -15.7085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2440 YY= 0.2440 ZZ= -0.4880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -36.0250 XYY= 0.0000 XXY= 0.0000 XXZ= -11.4487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.4487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.6343 YYYY= -29.6343 ZZZZ= -150.3224 XXXY= 0.0000 XXXZ= -1.3796 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8781 XXZZ= -28.5062 YYZZ= -28.5062 XXYZ= 0.0000 YYXZ= 1.3796 ZZXY= 0.0000 N-N= 4.220205428712D+01 E-N=-2.681465596347D+02 KE= 7.915536464760D+01 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 Variables: B1=1.5289 B2=1.09330668 B3=1.09330668 B4=1.09330668 B5=1.09330668 B6=1.09330668 B7=1.09330668 A1=111.14135407 A2=111.14135407 A3=111.14135407 A4=111.14135407 A5=111.14135407 A6=111.14135407 D1=120. D2=-120. D3=180. D4=-60. D5=60. 1|1|UNPC-UNK|FOpt|RMP2-FC|6-311G(d,p)|C2H6|PCUSER|11-Feb-2009|0||# opt mp2/6-311g(d,p) nosymm geom=connectivity||Ethane Staggered 6-311G(d,p ) Opt||0,1|C,0.,0.,0.|C,0.,0.,1.5289|H,1.019719989,0.,-0.3943230156|H, -0.5098599945,-0.8831034152,-0.3943230156|H,-0.5098599945,0.8831034152 ,-0.3943230156|H,-1.019719989,0.,1.9232230156|H,0.5098599945,-0.883103 4152,1.9232230156|H,0.5098599945,0.8831034152,1.9232230156||Version=IA 32W-G03RevE.01|HF=-79.251505|MP2=-79.5708886|RMSD=2.812e-009|RMSF=1.46 8e-005|Thermal=0.|Dipole=0.,0.,0.|PG=D03D [C3(C1.C1),3SGD(H2)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 11 11:43:46 2009.