Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. 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 03, Revision B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Acetylene (CH=-CH) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.60249 C 0. 0. 0.60249 H 0. 0. 1.66913 H 0. 0. -1.66913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602494 2 6 0 0.000000 0.000000 0.602494 3 1 0 0.000000 0.000000 1.669134 4 1 0 0.000000 0.000000 -1.669134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.204988 0.000000 3 H 2.271628 1.066640 0.000000 4 H 1.066640 2.271628 3.338268 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 Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.602494 2 6 0 0.000000 0.000000 -0.602494 3 1 0 0.000000 0.000000 -1.669134 4 1 0 0.000000 0.000000 1.669134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.2731359 35.2731359 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 1.138548322037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 1.138548322037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 1.138548322037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 1.138548322037 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 -1.138548322037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.000000000000 -1.138548322037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.000000000000 -1.138548322037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 -1.138548322037 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.000000000000 0.000000000000 -3.154206180142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.000000000000 0.000000000000 -3.154206180142 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.000000000000 0.000000000000 3.154206180142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.000000000000 0.000000000000 3.154206180142 0.1612777588D+00 0.1000000000D+01 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. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7169234101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 NBFU= 10 1 3 3 1 10 3 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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= 681512. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -77.3256461797 A.U. after 9 cycles Convg = 0.5604D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14619123D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 607956. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 51 with in-core refinement. Isotropic polarizability for W= 0.000000 14.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 Alpha occ. eigenvalues -- -0.28192 -0.28192 Alpha virt. eigenvalues -- 0.05243 0.05243 0.10558 0.14884 0.42672 Alpha virt. eigenvalues -- 0.47083 0.53292 0.53292 0.65425 0.65425 Alpha virt. eigenvalues -- 0.74675 0.82440 1.02846 1.21764 1.50514 Alpha virt. eigenvalues -- 1.50642 1.50642 1.54919 1.54919 1.94364 Alpha virt. eigenvalues -- 1.94364 2.43194 2.48718 2.48718 3.19104 Alpha virt. eigenvalues -- 4.13472 4.32924 Molecular Orbital Coefficients 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O EIGENVALUES -- -10.19217 -10.18976 -0.74262 -0.56539 -0.49158 1 1 C 1S 0.70146 0.70227 -0.17482 -0.11242 0.00416 2 2S 0.03386 0.03553 0.32986 0.22801 0.00244 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00038 -0.00061 -0.14253 0.20471 0.39261 6 3S -0.00406 -0.01657 0.25637 0.21101 0.00749 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00055 0.00667 0.02512 0.06358 0.06153 10 4XX -0.00745 -0.00699 -0.01650 -0.01153 0.00145 11 4YY -0.00745 -0.00699 -0.01650 -0.01153 0.00145 12 4ZZ -0.00613 -0.00600 0.01480 0.02179 0.01193 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70146 -0.70227 -0.17482 0.11242 0.00416 17 2S 0.03386 -0.03553 0.32986 -0.22801 0.00244 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00038 -0.00061 0.14253 0.20471 -0.39261 21 3S -0.00406 0.01657 0.25637 -0.21101 0.00749 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00055 0.00667 -0.02512 0.06358 -0.06153 25 4XX -0.00745 0.00699 -0.01650 0.01153 0.00145 26 4YY -0.00745 0.00699 -0.01650 0.01153 0.00145 27 4ZZ -0.00613 0.00600 0.01480 -0.02179 0.01193 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00077 0.00081 0.07695 -0.21590 0.22340 32 2S 0.00136 0.00029 -0.00872 -0.12040 0.18951 33 4 H 1S -0.00077 -0.00081 0.07695 0.21590 0.22340 34 2S 0.00136 -0.00029 -0.00872 0.12040 0.18951 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V EIGENVALUES -- -0.28192 -0.28192 0.05243 0.05243 0.10558 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.10170 2 2S 0.00000 0.00000 0.00000 0.00000 0.23822 3 2PX 0.00000 0.41888 0.00000 0.41350 0.00000 4 2PY 0.41888 0.00000 0.41350 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09178 6 3S 0.00000 0.00000 0.00000 0.00000 -0.31126 7 3PX 0.00000 0.25443 0.00000 0.70630 0.00000 8 3PY 0.25443 0.00000 0.70630 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.62003 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00702 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00702 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02740 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01635 0.00000 0.03441 0.00000 15 4YZ -0.01635 0.00000 0.03441 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.10170 17 2S 0.00000 0.00000 0.00000 0.00000 -0.23822 18 2PX 0.00000 0.41888 0.00000 -0.41350 0.00000 19 2PY 0.41888 0.00000 -0.41350 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.09178 21 3S 0.00000 0.00000 0.00000 0.00000 0.31126 22 3PX 0.00000 0.25443 0.00000 -0.70630 0.00000 23 3PY 0.25443 0.00000 -0.70630 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.62003 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00702 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00702 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02740 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01635 0.00000 0.03441 0.00000 30 4YZ 0.01635 0.00000 0.03441 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.13337 32 2S 0.00000 0.00000 0.00000 0.00000 1.78227 33 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13337 34 2S 0.00000 0.00000 0.00000 0.00000 -1.78227 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V EIGENVALUES -- 0.14884 0.42672 0.47083 0.53292 0.53292 1 1 C 1S 0.04917 -0.11204 0.00593 0.00000 0.00000 2 2S -0.03189 -0.05894 0.71070 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.69644 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.69644 5 2PZ -0.31198 -0.22518 -0.18970 0.00000 0.00000 6 3S -1.29033 6.27293 -0.34151 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.64945 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.64945 9 3PZ -0.74437 -4.91833 0.59080 0.00000 0.00000 10 4XX -0.00029 0.00550 0.01928 0.00000 0.00000 11 4YY -0.00029 0.00550 0.01928 0.00000 0.00000 12 4ZZ 0.01105 -0.07658 0.11526 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06034 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.06034 16 2 C 1S 0.04917 0.11204 0.00593 0.00000 0.00000 17 2S -0.03189 0.05894 0.71070 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.69644 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.69644 20 2PZ 0.31198 -0.22518 0.18970 0.00000 0.00000 21 3S -1.29033 -6.27293 -0.34151 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.64945 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.64945 24 3PZ 0.74437 -4.91833 -0.59080 0.00000 0.00000 25 4XX -0.00029 -0.00550 0.01928 0.00000 0.00000 26 4YY -0.00029 -0.00550 0.01928 0.00000 0.00000 27 4ZZ 0.01105 0.07658 0.11526 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06034 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.06034 31 3 H 1S 0.06763 0.39036 0.38745 0.00000 0.00000 32 2S 1.60364 -2.25472 -0.66426 0.00000 0.00000 33 4 H 1S 0.06763 -0.39036 0.38745 0.00000 0.00000 34 2S 1.60364 2.25472 -0.66426 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V EIGENVALUES -- 0.65425 0.65425 0.74675 0.82440 1.02846 1 1 C 1S 0.00000 0.00000 0.02928 0.01833 -0.01168 2 2S 0.00000 0.00000 -0.63564 -0.63722 0.58519 3 2PX 0.00000 -0.79749 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0.00053 31 3 H 1S -0.00086 0.00808 0.00000 0.00000 0.00000 32 2S -0.00070 0.00417 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 34 2S 0.00019 -0.00010 0.00000 0.00000 0.00000 31 32 33 34 31 3 H 1S 0.20488 32 2S 0.08908 0.10098 33 4 H 1S 0.00000 0.00011 0.20488 34 2S 0.00011 0.00174 0.08908 0.10098 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.71036 3 2PX 0.59706 4 2PY 0.59706 5 2PZ 0.80570 6 3S 0.57470 7 3PX 0.39720 8 3PY 0.39720 9 3PZ 0.12096 10 4XX -0.02594 11 4YY -0.02594 12 4ZZ 0.03671 13 4XY 0.00000 14 4XZ 0.00574 15 4YZ 0.00574 16 2 C 1S 1.99176 17 2S 0.71036 18 2PX 0.59706 19 2PY 0.59706 20 2PZ 0.80570 21 3S 0.57470 22 3PX 0.39720 23 3PY 0.39720 24 3PZ 0.12096 25 4XX -0.02594 26 4YY -0.02594 27 4ZZ 0.03671 28 4XY 0.00000 29 4XZ 0.00574 30 4YZ 0.00574 31 3 H 1S 0.51202 32 2S 0.29967 33 4 H 1S 0.51202 34 2S 0.29967 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878293 0.984313 -0.032130 0.357837 2 C 0.984313 4.878293 0.357837 -0.032130 3 H -0.032130 0.357837 0.484014 0.001965 4 H 0.357837 -0.032130 0.001965 0.484014 Mulliken atomic charges: 1 1 C -0.188314 2 C -0.188314 3 H 0.188314 4 H 0.188314 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 APT atomic charges: 1 1 C -0.194730 2 C -0.194730 3 H 0.194730 4 H 0.194730 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 59.8486 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= -13.0252 YY= -13.0252 ZZ= -6.7619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0878 YY= -2.0878 ZZ= 4.1755 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, 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 (field-independent basis, Debye-Ang**3): XXXX= -13.3544 YYYY= -13.3544 ZZZZ= -37.9605 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4515 XXZZ= -11.6085 YYZZ= -11.6085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471692341012D+01 E-N=-2.284345499766D+02 KE= 7.653689083912D+01 Symmetry AG KE= 3.782935620445D+01 Symmetry B1G KE= 1.014395887127D-34 Symmetry B2G KE= 7.666269281943D-33 Symmetry B3G KE= 7.094902716662D-33 Symmetry AU KE= 2.098619195435D-34 Symmetry B1U KE= 3.427114912442D+01 Symmetry B2U KE= 2.218192755131D+00 Symmetry B3U KE= 2.218192755131D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.19217 15.85995 2 (SGU)--O -10.18976 15.89367 3 (SGG)--O -0.74262 1.82558 4 (SGU)--O -0.56539 1.24191 5 (SGG)--O -0.49158 1.22915 6 (PIU)--O -0.28192 1.10910 7 (PIU)--O -0.28192 1.10910 8 (PIG)--V 0.05243 1.22565 9 (PIG)--V 0.05243 1.22565 10 (SGU)--V 0.10558 1.09130 11 (SGG)--V 0.14884 0.97722 12 (SGU)--V 0.42672 1.63129 13 (SGG)--V 0.47083 1.35704 14 (PIU)--V 0.53292 1.86442 15 (PIU)--V 0.53292 1.86442 16 (PIG)--V 0.65425 2.33126 17 (PIG)--V 0.65425 2.33126 18 (SGU)--V 0.74675 1.79889 19 (SGG)--V 0.82440 2.21504 20 (SGG)--V 1.02846 2.19323 21 (SGU)--V 1.21764 3.91912 22 (SGU)--V 1.50514 2.52827 23 (PIU)--V 1.50642 2.78331 24 (PIU)--V 1.50642 2.78331 25 (DLTG)--V 1.54919 2.61476 26 (DLTG)--V 1.54919 2.61476 27 (DLTU)--V 1.94364 3.03850 28 (DLTU)--V 1.94364 3.03850 29 (SGG)--V 2.43194 4.13461 30 (PIG)--V 2.48718 3.80821 31 (PIG)--V 2.48718 3.80821 32 (SGU)--V 3.19104 6.02000 33 (SGG)--V 4.13472 9.77618 34 (SGU)--V 4.32924 10.20613 Total kinetic energy from orbitals= 7.653689083912D+01 Exact polarizability: 7.863 0.000 7.863 0.000 0.000 27.848 Approx polarizability: 9.711 0.000 9.711 0.000 0.000 50.812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000046069 2 6 0.000000000 0.000000000 -0.000046069 3 1 0.000000000 0.000000000 0.000002396 4 1 0.000000000 0.000000000 -0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046069 RMS 0.000018833 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 5) 0.000046( 9) 2 C 0.000000( 2) 0.000000( 6) -0.000046( 10) 3 H 0.000000( 3) 0.000000( 7) 0.000002( 11) 4 H 0.000000( 4) 0.000000( 8) -0.000002( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000046069 RMS 0.000018833 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7169234101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 24.7169234101 hartrees. Initial guess read from the read-write file: 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= 681430. SCF Done: E(RB+HF-LYP) = -77.3256602196 A.U. after 6 cycles Convg = 0.4143D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14619127D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 607559. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19218 -10.18976 -0.74262 -0.56540 -0.49158 Alpha occ. eigenvalues -- -0.28192 -0.28192 Alpha virt. eigenvalues -- 0.05242 0.05243 0.10558 0.14883 0.42672 Alpha virt. eigenvalues -- 0.47077 0.53292 0.53297 0.65423 0.65424 Alpha virt. eigenvalues -- 0.74677 0.82440 1.02846 1.21763 1.50514 Alpha virt. eigenvalues -- 1.50642 1.50642 1.54919 1.54919 1.94363 Alpha virt. eigenvalues -- 1.94363 2.43194 2.48717 2.48717 3.19104 Alpha virt. eigenvalues -- 4.13472 4.32924 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878312 0.984297 -0.032132 0.357838 2 C 0.984297 4.878312 0.357838 -0.032132 3 H -0.032132 0.357838 0.484014 0.001965 4 H 0.357838 -0.032132 0.001965 0.484014 Mulliken atomic charges: 1 1 C -0.188315 2 C -0.188315 3 H 0.188315 4 H 0.188315 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 APT atomic charges: 1 1 C -0.194737 2 C -0.194737 3 H 0.194737 4 H 0.194737 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 59.8487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0378 Y= 0.0000 Z= 0.0000 Tot= 0.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0252 YY= -13.0252 ZZ= -6.7618 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0878 YY= -2.0878 ZZ= 4.1756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0438 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0146 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0356 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3545 YYYY= -13.3544 ZZZZ= -37.9603 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4515 XXZZ= -11.6085 YYZZ= -11.6085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471692341012D+01 E-N=-2.284345364882D+02 KE= 7.653688334237D+01 Exact polarizability: 7.863 0.000 7.863 0.000 0.000 27.847 Approx polarizability: 9.711 0.000 9.711 0.000 0.000 50.812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371530 0.000000000 -0.000045840 2 6 0.000371530 0.000000000 0.000045840 3 1 -0.000371530 0.000000000 -0.000003744 4 1 -0.000371530 0.000000000 0.000003744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371530 RMS 0.000215323 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7169234101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 24.7169234101 hartrees. Initial guess read from the read-write file: 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= 681430. SCF Done: E(RB+HF-LYP) = -77.3256602196 A.U. after 6 cycles Convg = 0.4143D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14619127D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 607559. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19218 -10.18976 -0.74262 -0.56540 -0.49158 Alpha occ. eigenvalues -- -0.28192 -0.28192 Alpha virt. eigenvalues -- 0.05242 0.05243 0.10558 0.14883 0.42672 Alpha virt. eigenvalues -- 0.47077 0.53292 0.53297 0.65423 0.65424 Alpha virt. eigenvalues -- 0.74677 0.82440 1.02846 1.21763 1.50514 Alpha virt. eigenvalues -- 1.50642 1.50642 1.54919 1.54919 1.94363 Alpha virt. eigenvalues -- 1.94363 2.43194 2.48717 2.48717 3.19104 Alpha virt. eigenvalues -- 4.13472 4.32924 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.878312 0.984297 -0.032132 0.357838 2 C 0.984297 4.878312 0.357838 -0.032132 3 H -0.032132 0.357838 0.484014 0.001965 4 H 0.357838 -0.032132 0.001965 0.484014 Mulliken atomic charges: 1 1 C -0.188315 2 C -0.188315 3 H 0.188315 4 H 0.188315 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 APT atomic charges: 1 1 C -0.194737 2 C -0.194737 3 H 0.194737 4 H 0.194737 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 59.8487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0378 Z= 0.0000 Tot= 0.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0252 YY= -13.0252 ZZ= -6.7618 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0878 YY= -2.0878 ZZ= 4.1756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0438 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0146 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3544 YYYY= -13.3545 ZZZZ= -37.9603 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4515 XXZZ= -11.6085 YYZZ= -11.6085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471692341012D+01 E-N=-2.284345364882D+02 KE= 7.653688334237D+01 Exact polarizability: 7.863 0.000 7.863 0.000 0.000 27.847 Approx polarizability: 9.711 0.000 9.711 0.000 0.000 50.812 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000371530 -0.000045840 2 6 0.000000000 0.000371530 0.000045840 3 1 0.000000000 -0.000371530 -0.000003744 4 1 0.000000000 -0.000371530 0.000003744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371530 RMS 0.000215323 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.7169234101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 24.7169234101 hartrees. Initial guess read from the read-write file: 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= 681430. SCF Done: E(RB+HF-LYP) = -77.3256959020 A.U. after 8 cycles Convg = 0.7203D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14622316D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 607559. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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= 3.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 14.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19219 -10.18977 -0.74263 -0.56544 -0.49155 Alpha occ. eigenvalues -- -0.28194 -0.28194 Alpha virt. eigenvalues -- 0.05242 0.05242 0.10499 0.14939 0.42663 Alpha virt. eigenvalues -- 0.47092 0.53290 0.53290 0.65425 0.65425 Alpha virt. eigenvalues -- 0.74659 0.82456 1.02844 1.21763 1.50514 Alpha virt. eigenvalues -- 1.50641 1.50641 1.54918 1.54918 1.94363 Alpha virt. eigenvalues -- 1.94363 2.43193 2.48717 2.48717 3.19103 Alpha virt. eigenvalues -- 4.13471 4.32923 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.882868 0.984233 -0.030843 0.358326 2 C 0.984233 4.873880 0.357258 -0.033470 3 H -0.030843 0.357258 0.473652 0.001964 4 H 0.358326 -0.033470 0.001964 0.494663 Mulliken atomic charges: 1 1 C -0.194584 2 C -0.181902 3 H 0.197969 4 H 0.178517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016067 2 C 0.016067 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.207610 2 C -0.181807 3 H 0.200236 4 H 0.189182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018428 2 C 0.018428 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 59.8494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1338 Tot= 0.1338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0253 YY= -13.0253 ZZ= -6.7627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0875 YY= -2.0875 ZZ= 4.1750 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4409 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0656 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3546 YYYY= -13.3546 ZZZZ= -37.9672 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4515 XXZZ= -11.6090 YYZZ= -11.6090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.471692341012D+01 E-N=-2.284344668452D+02 KE= 7.653687578724D+01 Exact polarizability: 7.863 0.000 7.863 0.000 0.000 27.848 Approx polarizability: 9.711 0.000 9.711 0.000 0.000 50.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000327604 2 6 0.000000000 0.000000000 0.000394196 3 1 0.000000000 0.000000000 -0.000376239 4 1 0.000000000 0.000000000 -0.000345560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394196 RMS 0.000208902 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1216111614D-10 Isotropic polarizability= 14.52 Bohr**3. 1 2 3 1 0.786313D+01 2 0.000000D+00 0.786313D+01 3 0.000000D+00 0.000000D+00 0.278474D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.4488550437D-17 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 3.1876651399D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0395357584D-09 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -6.1541 -6.1541 0.0014 0.0014 0.0014 534.8272 Low frequencies --- 534.8272 775.1800 775.1800 Diagonal vibrational polarizability: 3.6302698 3.6302698 0.1737814 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIG PIG PIU Frequencies -- 534.8272 534.8272 775.1800 Red. masses -- 1.5723 1.5723 1.0848 Frc consts -- 0.2650 0.2650 0.3841 IR Inten -- 0.0000 0.0000 81.0608 Raman Activ -- 1.2344 1.2344 0.0000 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.16 0.00 0.00 0.06 0.00 0.00 2 6 0.00 -0.16 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 3 1 0.00 0.69 0.00 0.69 0.00 0.00 -0.70 0.00 0.00 4 1 0.00 -0.69 0.00 -0.69 0.00 0.00 -0.70 0.00 0.00 4 5 6 PIU SGG SGU Frequencies -- 775.1800 2088.0478 3441.6096 Red. masses -- 1.0848 3.8259 1.0848 Frc consts -- 0.3841 9.8279 7.5706 IR Inten -- 81.0608 0.0000 76.4880 Raman Activ -- 0.0000 50.2603 0.0000 Depolar (P) -- 0.0000 0.2581 0.0000 Depolar (U) -- 0.0000 0.4104 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.36 0.00 0.00 0.06 2 6 0.00 0.06 0.00 0.00 0.00 -0.36 0.00 0.00 0.06 3 1 0.00 -0.70 0.00 0.00 0.00 -0.61 0.00 0.00 -0.70 4 1 0.00 -0.70 0.00 0.00 0.00 0.61 0.00 0.00 -0.70 7 SGG Frequencies -- 3541.7661 Red. masses -- 1.2282 Frc consts -- 9.0775 IR Inten -- 0.0000 Raman Activ -- 63.4942 Depolar (P) -- 0.2167 Depolar (U) -- 0.3562 Atom AN X Y Z 1 6 0.00 0.00 0.10 2 6 0.00 0.00 -0.10 3 1 0.00 0.00 0.70 4 1 0.00 0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 26.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 51.16475 51.16475 X 0.00000 0.75004 0.66139 Y 0.00000 -0.66139 0.75004 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.69284 Rotational constant (GHZ): 35.273136 Zero-point vibrational energy 69930.3 (Joules/Mol) 16.71375 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 769.50 769.50 1115.31 1115.31 3004.23 (Kelvin) 4951.70 5095.81 Zero-point correction= 0.026635 (Hartree/Particle) Thermal correction to Energy= 0.029567 Thermal correction to Enthalpy= 0.030511 Thermal correction to Gibbs Free Energy= 0.007609 Sum of electronic and zero-point Energies= -77.299011 Sum of electronic and thermal Energies= -77.296079 Sum of electronic and thermal Enthalpies= -77.295135 Sum of electronic and thermal Free Energies= -77.318037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.553 8.708 48.201 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.886 Vibrational 17.072 3.740 1.611 Vibration 1 0.890 1.173 0.577 Vibration 2 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.316307D-03 -3.499891 -8.058796 Total V=0 0.564103D+09 8.751359 20.150748 Vib (Bot) 0.688674D-12 -12.161986 -28.004008 Vib (Bot) 1 0.297683D+00 -0.526246 -1.211727 Vib (Bot) 2 0.297683D+00 -0.526246 -1.211727 Vib (V=0) 0.122818D+01 0.089263 0.205536 Vib (V=0) 1 0.108191D+01 0.034190 0.078725 Vib (V=0) 2 0.108191D+01 0.034190 0.078725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521564D+07 6.717307 15.467171 Rotational 0.880620D+02 1.944789 4.478041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000046069 2 6 0.000000000 0.000000000 -0.000046069 3 1 0.000000000 0.000000000 0.000002396 4 1 0.000000000 0.000000000 -0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046069 RMS 0.000018833 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 5) 0.000046( 9) 2 C 0.000000( 2) 0.000000( 6) -0.000046( 10) 3 H 0.000000( 3) 0.000000( 7) 0.000002( 11) 4 H 0.000000( 4) 0.000000( 8) -0.000002( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000046069 RMS 0.000018833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.03603 Y1 0.00000 0.03603 Z1 0.00000 0.00000 1.56238 X2 -0.01488 0.00000 0.00000 0.03603 Y2 0.00000 -0.01488 0.00000 0.00000 0.03603 Z2 0.00000 0.00000 -1.14562 0.00000 0.00000 X3 -0.00138 0.00000 0.00000 -0.01976 0.00000 Y3 0.00000 -0.00138 0.00000 0.00000 -0.01976 Z3 0.00000 0.00000 0.00536 0.00000 0.00000 X4 -0.01976 0.00000 0.00000 -0.00138 0.00000 Y4 0.00000 -0.01976 0.00000 0.00000 -0.00138 Z4 0.00000 0.00000 -0.42211 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 1.56238 X3 0.00000 0.01389 Y3 0.00000 0.00000 0.01389 Z3 -0.42211 0.00000 0.00000 0.41702 X4 0.00000 0.00726 0.00000 0.00000 0.01389 Y4 0.00000 0.00000 0.00726 0.00000 0.00000 Z4 0.00536 0.00000 0.00000 -0.00027 0.00000 Y4 Z4 Y4 0.01389 Z4 0.00000 0.41702 Eigenvalues --- 0.03594 0.03594 0.04972 0.04972 0.34011 Eigenvalues --- 0.70842 2.78517 Angle between quadratic step and forces= 38.94 degrees. Linear search not attempted -- first point. 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) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.13855 0.00005 0.00000 0.00002 0.00002 -1.13853 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.13855 -0.00005 0.00000 -0.00002 -0.00002 1.13853 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.15421 0.00000 0.00000 -0.00001 -0.00001 3.15419 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.15421 0.00000 0.00000 0.00001 0.00001 -3.15419 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.517094D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2|PCUSER|10-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Acetylene (CH=-CH)||0,1|C,0.,0.,-0. 6024938226|C,0.,0.,0.6024938226|H,0.,0.,1.6691340208|H,0.,0.,-1.669134 0208||Version=x86-Win32-G03RevB.04|State=1-SGG|HF=-77.3256462|RMSD=5.6 04e-010|RMSF=1.883e-005|Dipole=0.,0.,0.|DipoleDeriv=-0.1966055,0.,0.,0 .,-0.1966055,0.,0.,0.,-0.1909796,-0.1966055,0.,0.,0.,-0.1966055,0.,0., 0.,-0.1909796,0.1966055,0.,0.,0.,0.1966055,0.,0.,0.,0.1909796,0.196605 5,0.,0.,0.,0.1966055,0.,0.,0.,0.1909796|Polar=7.8631269,0.,7.8631269,0 .,0.,27.8474256|PolarDeriv=-0.0000186,0.,0.,-6.664153,0.,0.,0.,0.,0.,0 .,-6.664162,0.,-0.1274141,0.,-0.1274141,0.,0.,-7.1533056,0.0000186,0., 0.,6.664153,0.,0.,0.,0.,0.,0.,6.664162,0.,0.1274141,0.,0.1274141,0.,0. ,7.1533056,-0.0000186,0.,0.,0.7623959,0.,0.,0.,0.,0.,0.,0.7623869,0.,0 .7556133,0.,0.7556133,0.,0.,7.2494528,0.0000186,0.,0.,-0.7623959,0.,0. ,0.,0.,0.,0.,-0.7623869,0.,-0.7556133,0.,-0.7556133,0.,0.,-7.2494528|H yperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D*H [C*(H1C1.C1H1)]|NImag=0 ||0.03602618,0.,0.03602618,0.,0.,1.56237501,-0.01488359,0.,0.,0.036026 18,0.,-0.01488359,0.,0.,0.03602618,0.,0.,-1.14562429,0.,0.,1.56237501, -0.00138110,0.,0.,-0.01976149,0.,0.,0.01388747,0.,-0.00138110,0.,0.,-0 .01976149,0.,0.,0.01388747,0.,0.,0.00536377,0.,0.,-0.42211450,0.,0.,0. 41701634,-0.01976149,0.,0.,-0.00138110,0.,0.,0.00725512,0.,0.,0.013887 47,0.,-0.01976149,0.,0.,-0.00138110,0.,0.,0.00725512,0.,0.,0.01388747, 0.,0.,-0.42211450,0.,0.,0.00536377,0.,0.,-0.00026561,0.,0.,0.41701634| |0.,0.,-0.00004607,0.,0.,0.00004607,0.,0.,-0.00000240,0.,0.,0.00000240 |||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:16:17 2010.