Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4092. 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; ----------------------- Dibromomethane (CH2Br2) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77438 0. 0.54211 H 0.74991 0. 1.62683 H 1.78524 0. 0.14793 Br -0.10259 -1.63013 -0.07182 Br -0.10259 1.63013 -0.07182 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 0.774378 0.000000 0.542114 2 1 0 0.749915 0.000000 1.626835 3 1 0 1.785239 0.000000 0.147935 4 35 0 -0.102592 -1.630129 -0.071821 5 35 0 -0.102592 1.630129 -0.071821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084997 0.000000 3 H 1.084997 1.805282 0.000000 4 Br 1.950208 2.503900 2.503900 0.000000 5 Br 1.950208 2.503900 2.503900 3.260257 0.000000 Stoichiometry CH2Br2 Framework group C2V[C2(C),SGV(Br2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.945277 2 1 0 0.902641 0.000000 1.547321 3 1 0 -0.902641 0.000000 1.547321 4 35 0 0.000000 1.630129 -0.125233 5 35 0 0.000000 -1.630129 -0.125233 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9136654 1.2002409 1.1557265 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 1.786314374913 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 1.786314374913 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 1.786314374913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 1.786314374913 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.705743946385 0.000000000000 2.924013377363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.705743946385 0.000000000000 2.924013377363 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.705743946385 0.000000000000 2.924013377363 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.705743946385 0.000000000000 2.924013377363 0.1612777588D+00 0.1000000000D+01 Atom Br4 Shell 9 S 8 bf 20 - 20 0.000000000000 3.080496433486 -0.236655898184 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br4 Shell 10 S 2 bf 21 - 21 0.000000000000 3.080496433486 -0.236655898184 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br4 Shell 11 S 1 bf 22 - 22 0.000000000000 3.080496433486 -0.236655898184 0.4771000000D+01 0.1000000000D+01 Atom Br4 Shell 12 S 1 bf 23 - 23 0.000000000000 3.080496433486 -0.236655898184 0.2077000000D+01 0.1000000000D+01 Atom Br4 Shell 13 S 1 bf 24 - 24 0.000000000000 3.080496433486 -0.236655898184 0.4211000000D+00 0.1000000000D+01 Atom Br4 Shell 14 S 1 bf 25 - 25 0.000000000000 3.080496433486 -0.236655898184 0.1610000000D+00 0.1000000000D+01 Atom Br4 Shell 15 P 6 bf 26 - 28 0.000000000000 3.080496433486 -0.236655898184 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br4 Shell 16 P 3 bf 29 - 31 0.000000000000 3.080496433486 -0.236655898184 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br4 Shell 17 P 1 bf 32 - 34 0.000000000000 3.080496433486 -0.236655898184 0.4650000000D+00 0.1000000000D+01 Atom Br4 Shell 18 P 1 bf 35 - 37 0.000000000000 3.080496433486 -0.236655898184 0.1427000000D+00 0.1000000000D+01 Atom Br4 Shell 19 D 5 bf 38 - 43 0.000000000000 3.080496433486 -0.236655898184 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br4 Shell 20 D 1 bf 44 - 49 0.000000000000 3.080496433486 -0.236655898184 0.3380000000D+00 0.1000000000D+01 Atom Br5 Shell 21 S 8 bf 50 - 50 0.000000000000 -3.080496433486 -0.236655898184 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br5 Shell 22 S 2 bf 51 - 51 0.000000000000 -3.080496433486 -0.236655898184 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br5 Shell 23 S 1 bf 52 - 52 0.000000000000 -3.080496433486 -0.236655898184 0.4771000000D+01 0.1000000000D+01 Atom Br5 Shell 24 S 1 bf 53 - 53 0.000000000000 -3.080496433486 -0.236655898184 0.2077000000D+01 0.1000000000D+01 Atom Br5 Shell 25 S 1 bf 54 - 54 0.000000000000 -3.080496433486 -0.236655898184 0.4211000000D+00 0.1000000000D+01 Atom Br5 Shell 26 S 1 bf 55 - 55 0.000000000000 -3.080496433486 -0.236655898184 0.1610000000D+00 0.1000000000D+01 Atom Br5 Shell 27 P 6 bf 56 - 58 0.000000000000 -3.080496433486 -0.236655898184 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br5 Shell 28 P 3 bf 59 - 61 0.000000000000 -3.080496433486 -0.236655898184 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br5 Shell 29 P 1 bf 62 - 64 0.000000000000 -3.080496433486 -0.236655898184 0.4650000000D+00 0.1000000000D+01 Atom Br5 Shell 30 P 1 bf 65 - 67 0.000000000000 -3.080496433486 -0.236655898184 0.1427000000D+00 0.1000000000D+01 Atom Br5 Shell 31 D 5 bf 68 - 73 0.000000000000 -3.080496433486 -0.236655898184 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br5 Shell 32 D 1 bf 74 - 79 0.000000000000 -3.080496433486 -0.236655898184 0.3380000000D+00 0.1000000000D+01 There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 79 basis functions, 202 primitive gaussians, 79 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 348.5296385459 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 3.59D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 32 9 13 25 NBsUse= 79 1.00D-06 NBFU= 32 9 13 25 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 5762150. 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) = -5182.71302511 A.U. after 12 cycles Convg = 0.8962D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 79 NOA= 39 NOB= 39 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.13947000D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 5425330. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 43.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.91746-482.91739 -61.88053 -61.87981 -56.40113 Alpha occ. eigenvalues -- -56.40106 -56.39723 -56.39707 -56.39702 -56.39695 Alpha occ. eigenvalues -- -10.30119 -8.59233 -8.59211 -6.54675 -6.54675 Alpha occ. eigenvalues -- -6.53324 -6.53323 -6.53274 -6.53273 -2.66231 Alpha occ. eigenvalues -- -2.66230 -2.65860 -2.65860 -2.65819 -2.65819 Alpha occ. eigenvalues -- -2.64744 -2.64744 -2.64743 -2.64743 -0.84442 Alpha occ. eigenvalues -- -0.76786 -0.65797 -0.48912 -0.43241 -0.41201 Alpha occ. eigenvalues -- -0.30257 -0.29649 -0.28611 -0.28169 Alpha virt. eigenvalues -- -0.03951 0.00855 0.09338 0.12254 0.24867 Alpha virt. eigenvalues -- 0.27648 0.37673 0.39844 0.40633 0.42464 Alpha virt. eigenvalues -- 0.43179 0.45002 0.46515 0.46917 0.48354 Alpha virt. eigenvalues -- 0.48399 0.50020 0.50355 0.54460 0.60529 Alpha virt. eigenvalues -- 0.61829 0.71623 0.74514 0.81759 0.88621 Alpha virt. eigenvalues -- 0.93096 0.94856 1.30968 1.55006 1.56395 Alpha virt. eigenvalues -- 1.69612 1.73180 2.03710 2.10441 2.20699 Alpha virt. eigenvalues -- 4.08235 8.57744 8.61080 72.27607 73.25039 Molecular Orbital Coefficients 1 2 3 4 5 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O EIGENVALUES -- -482.91746-482.91739 -61.88053 -61.87981 -56.40113 1 1 C 1S 0.00000 0.00002 0.00000 0.00020 0.00000 2 2S 0.00000 0.00010 0.00000 0.00092 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00037 0.00000 -0.00320 0.00000 -0.00033 5 2PZ 0.00000 0.00021 0.00000 0.00184 0.00000 6 3S 0.00000 -0.00055 0.00000 -0.00465 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00085 0.00000 0.00741 0.00000 0.00087 9 3PZ 0.00000 -0.00014 0.00000 -0.00121 0.00000 10 4XX 0.00000 0.00002 0.00000 0.00015 0.00000 11 4YY 0.00000 -0.00012 0.00000 -0.00108 0.00000 12 4ZZ 0.00000 -0.00007 0.00000 -0.00062 0.00000 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 0.00003 0.00000 0.00032 0.00000 0.00181 16 2 H 1S 0.00000 0.00005 0.00000 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0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 11XY 1.98252 72 11XZ 0.00000 1.98282 73 11YZ 0.00000 0.00000 1.98271 74 12XX 0.00000 0.00000 0.00000 0.05585 75 12YY 0.00000 0.00000 0.00000 0.01830 0.06507 76 12ZZ 0.00000 0.00000 0.00000 0.01812 0.01883 77 12XY 0.00836 0.00000 0.00000 0.00000 0.00000 78 12XZ 0.00000 0.00817 0.00000 0.00000 0.00000 79 12YZ 0.00000 0.00000 0.00845 0.00000 0.00000 76 77 78 79 76 12ZZ 0.05796 77 12XY 0.00000 0.00200 78 12XZ 0.00000 0.00000 0.00171 79 12YZ 0.00000 0.00000 0.00000 0.00549 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.70338 3 2PX 0.79815 4 2PY 0.53169 5 2PZ 0.64298 6 3S 0.67576 7 3PX 0.34887 8 3PY 0.27112 9 3PZ 0.31947 10 4XX 0.01170 11 4YY -0.00101 12 4ZZ -0.00153 13 4XY 0.00410 14 4XZ 0.01347 15 4YZ 0.00832 16 2 H 1S 0.52528 17 2S 0.24243 18 3 H 1S 0.52528 19 2S 0.24243 20 4 Br 1S 2.00258 21 2S 2.18287 22 3S 0.74346 23 4S 1.67246 24 5S 1.19090 25 6S 0.82536 26 7PX 1.99748 27 7PY 1.99676 28 7PZ 1.99720 29 8PX 1.99429 30 8PY 1.99183 31 8PZ 1.99327 32 9PX 1.05539 33 9PY 0.81407 34 9PZ 0.95407 35 10PX 0.93455 36 10PY 0.55669 37 10PZ 0.77575 38 11XX 1.05495 39 11YY 1.05474 40 11ZZ 1.05483 41 11XY 1.99074 42 11XZ 1.99092 43 11YZ 1.99058 44 12XX 0.04910 45 12YY 0.08987 46 12ZZ 0.06234 47 12XY 0.01451 48 12XZ 0.01268 49 12YZ 0.02881 50 5 Br 1S 2.00258 51 2S 2.18287 52 3S 0.74346 53 4S 1.67246 54 5S 1.19090 55 6S 0.82536 56 7PX 1.99748 57 7PY 1.99676 58 7PZ 1.99720 59 8PX 1.99429 60 8PY 1.99183 61 8PZ 1.99327 62 9PX 1.05539 63 9PY 0.81407 64 9PZ 0.95407 65 10PX 0.93455 66 10PY 0.55669 67 10PZ 0.77575 68 11XX 1.05495 69 11YY 1.05474 70 11ZZ 1.05483 71 11XY 1.99074 72 11XZ 1.99092 73 11YZ 1.99058 74 12XX 0.04910 75 12YY 0.08987 76 12ZZ 0.06234 77 12XY 0.01451 78 12XZ 0.01268 79 12YZ 0.02881 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091093 0.364221 0.364221 0.249491 0.249491 2 H 0.364221 0.515547 -0.032494 -0.039785 -0.039785 3 H 0.364221 -0.032494 0.515547 -0.039785 -0.039785 4 Br 0.249491 -0.039785 -0.039785 34.957488 -0.054370 5 Br 0.249491 -0.039785 -0.039785 -0.054370 34.957488 Mulliken atomic charges: 1 1 C -0.318517 2 H 0.232297 3 H 0.232297 4 Br -0.073038 5 Br -0.073038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146076 2 H 0.000000 3 H 0.000000 4 Br -0.073038 5 Br -0.073038 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558423 2 H -0.030005 3 H -0.030005 4 Br -0.249206 5 Br -0.249206 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498413 2 H 0.000000 3 H 0.000000 4 Br -0.249206 5 Br -0.249206 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.4501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5477 Tot= 1.5477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6756 YY= -43.9152 ZZ= -40.1158 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4401 YY= -1.6797 ZZ= 2.1198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8964 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.4942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.3708 YYYY= -594.1133 ZZZZ= -90.7489 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.3910 XXZZ= -21.9083 YYZZ= -116.6777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.485296385459D+02 E-N=-1.305516271519D+04 KE= 5.151038133089D+03 Symmetry A1 KE= 2.214106771458D+03 Symmetry A2 KE= 3.771917600801D+02 Symmetry B1 KE= 3.791533027069D+02 Symmetry B2 KE= 2.180586298845D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -482.91746 583.64015 2 (A1)--O -482.91739 583.61722 3 (B2)--O -61.88053 119.58707 4 (A1)--O -61.87981 119.63164 5 (B2)--O -56.40113 117.12697 6 (A1)--O -56.40106 117.13016 7 (B2)--O -56.39723 117.14389 8 (A1)--O -56.39707 117.15037 9 (A2)--O -56.39702 117.14744 10 (B1)--O -56.39695 117.15045 11 (A1)--O -10.30119 15.88777 12 (B2)--O -8.59233 27.62038 13 (A1)--O -8.59211 27.62702 14 (B2)--O -6.54675 26.12947 15 (A1)--O -6.54675 26.13041 16 (B2)--O -6.53324 26.14827 17 (A1)--O -6.53323 26.15124 18 (A2)--O -6.53274 26.15025 19 (B1)--O -6.53273 26.15165 20 (A1)--O -2.66231 21.38453 21 (B2)--O -2.66230 21.38585 22 (B2)--O -2.65860 21.39495 23 (A1)--O -2.65860 21.39798 24 (B1)--O -2.65819 21.39471 25 (A2)--O -2.65819 21.39818 26 (A2)--O -2.64744 21.40482 27 (B1)--O -2.64744 21.40511 28 (B2)--O -2.64743 21.40448 29 (A1)--O -2.64743 21.40509 30 (A1)--O -0.84442 2.62109 31 (B2)--O -0.76786 3.81115 32 (A1)--O -0.65797 2.62771 33 (B1)--O -0.48912 1.08148 34 (A1)--O -0.43241 1.88301 35 (B2)--O -0.41201 2.26319 36 (A1)--O -0.30257 2.40815 37 (A2)--O -0.29649 2.49520 38 (B1)--O -0.28611 2.39325 39 (B2)--O -0.28169 2.63732 40 (A1)--V -0.03951 2.47479 41 (B2)--V 0.00855 2.33437 42 (A1)--V 0.09338 1.04774 43 (B1)--V 0.12254 0.91534 44 (A1)--V 0.24867 1.58818 45 (B2)--V 0.27648 1.60428 46 (A1)--V 0.37673 2.09158 47 (B1)--V 0.39844 1.96890 48 (B2)--V 0.40633 2.30650 49 (A1)--V 0.42464 2.14017 50 (A2)--V 0.43179 2.08848 51 (B1)--V 0.45002 2.34298 52 (B2)--V 0.46515 2.29265 53 (A2)--V 0.46917 2.31863 54 (A1)--V 0.48354 3.08870 55 (B2)--V 0.48399 3.15532 56 (B1)--V 0.50020 3.09205 57 (A1)--V 0.50355 3.42080 58 (A2)--V 0.54460 3.23857 59 (A1)--V 0.60529 1.96291 60 (B2)--V 0.61829 2.79572 61 (B2)--V 0.71623 2.38930 62 (A1)--V 0.74514 2.84209 63 (B1)--V 0.81759 2.65079 64 (B2)--V 0.88621 3.27979 65 (A1)--V 0.93096 2.77868 66 (B1)--V 0.94856 2.35313 67 (A1)--V 1.30968 2.52224 68 (A1)--V 1.55006 6.38860 69 (B2)--V 1.56395 6.46833 70 (A2)--V 1.69612 2.99293 71 (A1)--V 1.73180 3.04023 72 (B2)--V 2.03710 3.58889 73 (A1)--V 2.10441 3.71531 74 (B1)--V 2.20699 3.63775 75 (A1)--V 4.08235 10.15161 76 (A1)--V 8.57744 33.18763 77 (B2)--V 8.61080 33.33382 78 (A1)--V 72.27607 333.88387 79 (B2)--V 73.25039 337.75182 Total kinetic energy from orbitals= 5.151038133089D+03 Exact polarizability: 30.833 0.000 62.137 0.000 0.000 36.494 Approx polarizability: 47.590 0.000 93.954 0.000 0.000 59.219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074178 0.000000000 0.000051929 2 1 0.000000829 0.000000000 -0.000022139 3 1 -0.000020518 0.000000000 0.000008355 4 35 -0.000027245 0.000004413 -0.000019073 5 35 -0.000027245 -0.000004413 -0.000019073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074178 RMS 0.000027606 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) 0.000000( 6) 0.000052( 11) 2 H 0.000001( 2) 0.000000( 7) -0.000022( 12) 3 H -0.000021( 3) 0.000000( 8) 0.000008( 13) 4 Br -0.000027( 4) 0.000004( 9) -0.000019( 14) 5 Br -0.000027( 5) -0.000004( 10) -0.000019( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000074178 RMS 0.000027606 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. 79 basis functions, 202 primitive gaussians, 79 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 348.5296385459 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 348.5296385459 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= 5761928. SCF Done: E(RB+HF-LYP) = -5182.71308017 A.U. after 8 cycles Convg = 0.3539D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 79 NOA= 39 NOB= 39 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.13947000D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 5424831. 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. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91747-482.91739 -61.88053 -61.87982 -56.40114 Alpha occ. eigenvalues -- -56.40107 -56.39724 -56.39708 -56.39703 -56.39695 Alpha occ. eigenvalues -- -10.30120 -8.59233 -8.59212 -6.54675 -6.54675 Alpha occ. eigenvalues -- -6.53325 -6.53324 -6.53275 -6.53274 -2.66232 Alpha occ. eigenvalues -- -2.66231 -2.65860 -2.65860 -2.65820 -2.65819 Alpha occ. eigenvalues -- -2.64745 -2.64744 -2.64743 -2.64743 -0.84442 Alpha occ. eigenvalues -- -0.76786 -0.65798 -0.48912 -0.43241 -0.41201 Alpha occ. eigenvalues -- -0.30257 -0.29650 -0.28612 -0.28170 Alpha virt. eigenvalues -- -0.03952 0.00855 0.09318 0.12274 0.24865 Alpha virt. eigenvalues -- 0.27647 0.37673 0.39844 0.40632 0.42463 Alpha virt. eigenvalues -- 0.43180 0.45003 0.46515 0.46917 0.48354 Alpha virt. eigenvalues -- 0.48400 0.50019 0.50358 0.54461 0.60528 Alpha virt. eigenvalues -- 0.61829 0.71622 0.74514 0.81756 0.88621 Alpha virt. eigenvalues -- 0.93095 0.94858 1.30968 1.55006 1.56395 Alpha virt. eigenvalues -- 1.69612 1.73179 2.03709 2.10440 2.20699 Alpha virt. eigenvalues -- 4.08235 8.57743 8.61079 72.27606 73.25038 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091159 0.363326 0.365021 0.249489 0.249489 2 H 0.363326 0.523860 -0.032491 -0.040338 -0.040338 3 H 0.365021 -0.032491 0.507366 -0.039236 -0.039236 4 Br 0.249489 -0.040338 -0.039236 34.957495 -0.054372 5 Br 0.249489 -0.040338 -0.039236 -0.054372 34.957495 Mulliken atomic charges: 1 1 C -0.318483 2 H 0.225982 3 H 0.238576 4 Br -0.073038 5 Br -0.073038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146075 2 H 0.000000 3 H 0.000000 4 Br -0.073038 5 Br -0.073038 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558434 2 H -0.035212 3 H -0.024806 4 Br -0.249208 5 Br -0.249208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498416 2 H 0.000000 3 H 0.000000 4 Br -0.249208 5 Br -0.249208 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.4507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1481 Y= 0.0000 Z= 1.5477 Tot= 1.5547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6760 YY= -43.9152 ZZ= -40.1161 XY= 0.0000 XZ= -0.0460 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4403 YY= -1.6794 ZZ= 2.1197 XY= 0.0000 XZ= -0.0460 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2661 YYY= 0.0000 ZZZ= -3.8971 XYY= -0.3536 XXY= 0.0000 XXZ= -0.1507 XZZ= -0.1680 YZZ= 0.0000 YYZ= -9.4943 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.3725 YYYY= -594.1138 ZZZZ= -90.7509 XXXY= 0.0000 XXXZ= -0.1101 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.1983 ZZZY= 0.0000 XXYY= -116.3918 XXZZ= -21.9093 YYZZ= -116.6781 XXYZ= 0.0000 YYXZ= 0.0087 ZZXY= 0.0000 N-N= 3.485296385459D+02 E-N=-1.305516225707D+04 KE= 5.151038071044D+03 Exact polarizability: 30.831 0.000 62.132 0.038 0.000 36.493 Approx polarizability: 47.590 0.000 93.954 0.042 0.000 59.219 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101380 0.000000000 0.000085694 2 1 -0.000111772 0.000000000 0.000082205 3 1 -0.000089080 0.000000000 -0.000099893 4 35 0.000151116 -0.000002691 -0.000034003 5 35 0.000151116 0.000002691 -0.000034003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151116 RMS 0.000082779 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. 79 basis functions, 202 primitive gaussians, 79 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 348.5296385459 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 348.5296385459 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= 5761928. SCF Done: E(RB+HF-LYP) = -5182.71313606 A.U. after 9 cycles Convg = 0.3188D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 79 NOA= 39 NOB= 39 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.13989649D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 5424831. 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. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 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= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91998-482.91489 -61.88278 -61.87758 -56.40364 Alpha occ. eigenvalues -- -56.39976 -56.39959 -56.39857 -56.39458 -56.39440 Alpha occ. eigenvalues -- -10.30119 -8.59482 -8.58964 -6.54923 -6.54429 Alpha occ. eigenvalues -- -6.53589 -6.53542 -6.53061 -6.53008 -2.66482 Alpha occ. eigenvalues -- -2.66114 -2.66076 -2.65982 -2.65608 -2.65564 Alpha occ. eigenvalues -- -2.65014 -2.65013 -2.64476 -2.64475 -0.84449 Alpha occ. eigenvalues -- -0.76783 -0.65796 -0.48912 -0.43254 -0.41191 Alpha occ. eigenvalues -- -0.30290 -0.29734 -0.28528 -0.28135 Alpha virt. eigenvalues -- -0.03960 0.00863 0.09337 0.12254 0.24825 Alpha virt. eigenvalues -- 0.27684 0.37671 0.39828 0.40602 0.42477 Alpha virt. eigenvalues -- 0.43172 0.45005 0.46475 0.46898 0.48348 Alpha virt. eigenvalues -- 0.48409 0.50043 0.50410 0.54475 0.60524 Alpha virt. eigenvalues -- 0.61836 0.71621 0.74515 0.81759 0.88621 Alpha virt. eigenvalues -- 0.93098 0.94856 1.30968 1.54932 1.56468 Alpha virt. eigenvalues -- 1.69612 1.73180 2.03710 2.10441 2.20699 Alpha virt. eigenvalues -- 4.08235 8.57719 8.61103 72.27605 73.25039 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091366 0.364213 0.364213 0.245447 0.253331 2 H 0.364213 0.515556 -0.032502 -0.039978 -0.039594 3 H 0.364213 -0.032502 0.515556 -0.039978 -0.039594 4 Br 0.245447 -0.039978 -0.039978 34.976643 -0.054383 5 Br 0.253331 -0.039594 -0.039594 -0.054383 34.938530 Mulliken atomic charges: 1 1 C -0.318570 2 H 0.232305 3 H 0.232305 4 Br -0.087751 5 Br -0.058290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146041 2 H 0.000000 3 H 0.000000 4 Br -0.087751 5 Br -0.058290 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558646 2 H -0.029968 3 H -0.029968 4 Br -0.268503 5 Br -0.230208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498710 2 H 0.000000 3 H 0.000000 4 Br -0.268503 5 Br -0.230208 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.4513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2985 Z= 1.5477 Tot= 1.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6758 YY= -43.9165 ZZ= -40.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4397 YY= -1.6804 ZZ= 2.1201 XY= 0.0000 XZ= 0.0000 YZ= 0.0298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0566 ZZZ= -3.8965 XYY= 0.0000 XXY= -0.1807 XXZ= -0.1503 XZZ= 0.0000 YZZ= -0.2352 YYZ= -9.4929 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.3711 YYYY= -594.1323 ZZZZ= -90.7499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2923 ZZZX= 0.0000 ZZZY= 0.0179 XXYY= -116.3923 XXZZ= -21.9085 YYZZ= -116.6798 XXYZ= 0.0097 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.485296385459D+02 E-N=-1.305516207575D+04 KE= 5.151038086433D+03 Exact polarizability: 30.831 0.000 62.145 0.000 0.004 36.493 Approx polarizability: 47.590 0.000 93.983 0.000 0.131 59.220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.002528274 0.000104447 2 1 -0.000015853 0.000240703 -0.000013341 3 1 0.000015853 0.000240703 -0.000013341 4 35 0.000000000 0.001051222 -0.000435006 5 35 0.000000000 0.000995647 0.000357240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528274 RMS 0.000771710 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. 79 basis functions, 202 primitive gaussians, 79 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 348.5296385459 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 348.5296385461 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= 5761928. SCF Done: E(RB+HF-LYP) = -5182.71193958 A.U. after 8 cycles Convg = 0.8620D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 79 NOA= 39 NOB= 39 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.13946997D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 5424831. 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. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 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= 2.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91774-482.91767 -61.88079 -61.88008 -56.40141 Alpha occ. eigenvalues -- -56.40134 -56.39749 -56.39733 -56.39728 -56.39720 Alpha occ. eigenvalues -- -10.30269 -8.59259 -8.59237 -6.54705 -6.54705 Alpha occ. eigenvalues -- -6.53348 -6.53347 -6.53297 -6.53296 -2.66260 Alpha occ. eigenvalues -- -2.66259 -2.65888 -2.65887 -2.65846 -2.65846 Alpha occ. eigenvalues -- -2.64766 -2.64766 -2.64765 -2.64765 -0.84523 Alpha occ. eigenvalues -- -0.76814 -0.65930 -0.49117 -0.43343 -0.41242 Alpha occ. eigenvalues -- -0.30260 -0.29658 -0.28638 -0.28194 Alpha virt. eigenvalues -- -0.04000 0.00796 0.08990 0.11880 0.24875 Alpha virt. eigenvalues -- 0.27617 0.37669 0.39757 0.40597 0.42417 Alpha virt. eigenvalues -- 0.43195 0.45047 0.46483 0.46883 0.48355 Alpha virt. eigenvalues -- 0.48478 0.49990 0.50331 0.54481 0.60321 Alpha virt. eigenvalues -- 0.61770 0.71484 0.74407 0.81481 0.88599 Alpha virt. eigenvalues -- 0.92818 0.94734 1.30827 1.55001 1.56394 Alpha virt. eigenvalues -- 1.69471 1.73030 2.03567 2.10281 2.20517 Alpha virt. eigenvalues -- 4.08072 8.57727 8.61061 72.27597 73.25025 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.092028 0.363474 0.363474 0.250506 0.250506 2 H 0.363474 0.523808 -0.033664 -0.040174 -0.040174 3 H 0.363474 -0.033664 0.523808 -0.040174 -0.040174 4 Br 0.250506 -0.040174 -0.040174 34.950843 -0.054267 5 Br 0.250506 -0.040174 -0.040174 -0.054267 34.950843 Mulliken atomic charges: 1 1 C -0.319988 2 H 0.226729 3 H 0.226729 4 Br -0.066735 5 Br -0.066735 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133470 2 H 0.000000 3 H 0.000000 4 Br -0.066735 5 Br -0.066735 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.557229 2 H -0.035438 3 H -0.035438 4 Br -0.243176 5 Br -0.243176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.486353 2 H 0.000000 3 H 0.000000 4 Br -0.243176 5 Br -0.243176 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.4513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3724 Tot= 1.3724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6938 YY= -43.8180 ZZ= -40.1963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4577 YY= -1.5820 ZZ= 2.0397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.3505 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2897 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.8855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4331 YYYY= -593.4319 ZZZZ= -91.2302 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.3345 XXZZ= -22.0373 YYZZ= -116.5868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.485296385461D+02 E-N=-1.305512968716D+04 KE= 5.151038014997D+03 Exact polarizability: 30.869 0.000 62.137 0.000 0.000 36.509 Approx polarizability: 47.638 0.000 94.035 0.000 0.000 59.221 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000445167 2 1 0.000024199 0.000000000 0.000025721 3 1 -0.000024199 0.000000000 0.000025721 4 35 0.000000000 -0.000131072 0.000196862 5 35 0.000000000 0.000131072 0.000196862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445167 RMS 0.000144346 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. 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. 79 basis functions, 202 primitive gaussians, 79 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 348.5296385459 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 348.5296385456 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= 5761928. SCF Done: E(RB+HF-LYP) = -5182.71424097 A.U. after 8 cycles Convg = 0.8839D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 79 NOA= 39 NOB= 39 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.13947003D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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= 5424831. 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. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 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= 4.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91720-482.91712 -61.88028 -61.87956 -56.40086 Alpha occ. eigenvalues -- -56.40079 -56.39699 -56.39682 -56.39678 -56.39670 Alpha occ. eigenvalues -- -10.29970 -8.59208 -8.59187 -6.54646 -6.54646 Alpha occ. eigenvalues -- -6.53302 -6.53301 -6.53252 -6.53252 -2.66204 Alpha occ. eigenvalues -- -2.66203 -2.65833 -2.65833 -2.65794 -2.65793 Alpha occ. eigenvalues -- -2.64723 -2.64723 -2.64722 -2.64722 -0.84362 Alpha occ. eigenvalues -- -0.76759 -0.65665 -0.48708 -0.43139 -0.41161 Alpha occ. eigenvalues -- -0.30255 -0.29642 -0.28585 -0.28146 Alpha virt. eigenvalues -- -0.03904 0.00914 0.09685 0.12627 0.24857 Alpha virt. eigenvalues -- 0.27676 0.37674 0.39931 0.40668 0.42510 Alpha virt. eigenvalues -- 0.43162 0.44957 0.46546 0.46950 0.48323 Alpha virt. eigenvalues -- 0.48351 0.50051 0.50384 0.54438 0.60737 Alpha virt. eigenvalues -- 0.61887 0.71764 0.74620 0.82036 0.88642 Alpha virt. eigenvalues -- 0.93375 0.94978 1.31108 1.55012 1.56396 Alpha virt. eigenvalues -- 1.69752 1.73329 2.03851 2.10600 2.20880 Alpha virt. eigenvalues -- 4.08398 8.57760 8.61098 72.27616 73.25051 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.090392 0.364890 0.364890 0.248424 0.248424 2 H 0.364890 0.507427 -0.031348 -0.039403 -0.039403 3 H 0.364890 -0.031348 0.507427 -0.039403 -0.039403 4 Br 0.248424 -0.039403 -0.039403 34.964175 -0.054467 5 Br 0.248424 -0.039403 -0.039403 -0.054467 34.964175 Mulliken atomic charges: 1 1 C -0.317020 2 H 0.237837 3 H 0.237837 4 Br -0.079327 5 Br -0.079327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158653 2 H 0.000000 3 H 0.000000 4 Br -0.079327 5 Br -0.079327 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.559658 2 H -0.024589 3 H -0.024589 4 Br -0.255240 5 Br -0.255240 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.510480 2 H 0.000000 3 H 0.000000 4 Br -0.255240 5 Br -0.255240 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 804.4501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7230 Tot= 1.7230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6579 YY= -44.0124 ZZ= -40.0363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4224 YY= -1.7769 ZZ= 2.1993 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4436 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0116 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1025 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.3102 YYYY= -594.7969 ZZZZ= -90.2741 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4480 XXZZ= -21.7813 YYZZ= -116.7707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.485296385456D+02 E-N=-1.305519485488D+04 KE= 5.151038141370D+03 Exact polarizability: 30.793 0.000 62.128 0.000 0.000 36.477 Approx polarizability: 47.542 0.000 93.874 0.000 0.000 59.219 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000627992 2 1 -0.000052123 0.000000000 -0.000033758 3 1 0.000052123 0.000000000 -0.000033758 4 35 0.000000000 0.000128507 -0.000280237 5 35 0.000000000 -0.000128507 -0.000280237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627992 RMS 0.000198692 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1812580153D-09 Isotropic polarizability= 43.15 Bohr**3. 1 2 3 1 0.308315D+02 2 0.000000D+00 0.621367D+02 3 0.000000D+00 0.000000D+00 0.364928D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 5.0463943653D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 1.8094079116D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2638687650D-02 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 0.198880D+02 2 0.000000D+00 0.229150D+01 3 0.000000D+00 0.000000D+00 0.866014D+01 Full mass-weighted force constant matrix: Low frequencies --- -1.0515 -0.0203 -0.0191 -0.0132 1.5185 13.5458 Low frequencies --- 172.6791 572.9690 613.6068 Diagonal vibrational polarizability: 0.1973408 9.0272068 0.4876223 Diagonal vibrational hyperpolarizability: 0.0000000 -0.0000011 15.7699962 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 A1 A1 B2 Frequencies -- 172.6791 572.9690 613.6060 Red. masses -- 38.6277 6.2259 7.1719 Frc consts -- 0.6786 1.2042 1.5910 IR Inten -- 0.0674 5.0384 106.9030 Raman Activ -- 4.9215 14.2708 5.0666 Depolar (P) -- 0.4318 0.0866 0.7500 Depolar (U) -- 0.6032 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.43 0.00 0.00 0.63 0.00 0.70 0.00 2 1 -0.01 0.00 -0.42 0.06 0.00 0.54 0.00 0.50 0.00 3 1 0.01 0.00 -0.42 -0.06 0.00 0.54 0.00 0.50 0.00 4 35 0.00 0.48 0.04 0.00 0.05 -0.05 0.00 -0.06 0.04 5 35 0.00 -0.48 0.04 0.00 -0.05 -0.05 0.00 -0.06 -0.04 4 5 6 B1 A2 B2 Frequencies -- 810.7316 1123.8516 1230.2294 Red. masses -- 1.3005 1.0117 1.1030 Frc consts -- 0.5036 0.7529 0.9836 IR Inten -- 4.7975 0.0000 77.9654 Raman Activ -- 2.6223 7.5966 1.4236 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 2 1 -0.26 0.00 0.65 0.00 0.71 0.00 0.00 0.70 0.00 3 1 -0.26 0.00 -0.65 0.00 -0.71 0.00 0.00 0.70 0.00 4 35 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 35 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 9 A1 A1 B1 Frequencies -- 1464.6719 3163.3841 3255.3175 Red. masses -- 1.0784 1.0523 1.1189 Frc consts -- 1.3631 6.2046 6.9861 IR Inten -- 0.5180 2.7041 0.3605 Raman Activ -- 13.3509 85.1634 55.6206 Depolar (P) -- 0.7331 0.0892 0.7500 Depolar (U) -- 0.8460 0.1639 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.10 0.00 0.00 2 1 -0.41 0.00 0.58 0.60 0.00 0.37 0.59 0.00 0.38 3 1 0.41 0.00 0.58 -0.60 0.00 0.37 0.59 0.00 -0.38 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Molecular mass: 171.85232 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 69.644381503.649181561.56424 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.24366 0.05760 0.05547 Rotational constants (GHZ): 25.91367 1.20024 1.15573 Zero-point vibrational energy 74213.0 (Joules/Mol) 17.73733 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 248.45 824.37 882.84 1166.46 1616.97 (Kelvin) 1770.02 2107.33 4551.40 4683.67 Zero-point correction= 0.028266 (Hartree/Particle) Thermal correction to Energy= 0.032150 Thermal correction to Enthalpy= 0.033094 Thermal correction to Gibbs Free Energy= -0.000253 Sum of electronic and zero-point Energies= -5182.684759 Sum of electronic and thermal Energies= -5182.680875 Sum of electronic and thermal Enthalpies= -5182.679931 Sum of electronic and thermal Free Energies= -5182.713278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.175 11.095 70.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.332 Rotational 0.889 2.981 25.217 Vibrational 18.397 5.133 3.637 Vibration 1 0.626 1.876 2.406 Vibration 2 0.929 1.090 0.499 Vibration 3 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.130757D+01 0.116466 0.268172 Total V=0 0.131220D+14 13.118001 30.205314 Vib (Bot) 0.204016D-12 -12.690335 -29.220576 Vib (Bot) 1 0.116603D+01 0.066709 0.153602 Vib (Bot) 2 0.267822D+00 -0.572154 -1.317432 Vib (Bot) 3 0.239937D+00 -0.619903 -1.427380 Vib (V=0) 0.204739D+01 0.311200 0.716565 Vib (V=0) 1 0.176871D+01 0.247656 0.570249 Vib (V=0) 2 0.106721D+01 0.028250 0.065049 Vib (V=0) 3 0.105459D+01 0.023083 0.053152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.885499D+08 7.947188 18.299077 Rotational 0.723790D+05 4.859613 11.189672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074178 0.000000000 0.000051929 2 1 0.000000829 0.000000000 -0.000022139 3 1 -0.000020518 0.000000000 0.000008355 4 35 -0.000027245 0.000004413 -0.000019073 5 35 -0.000027245 -0.000004413 -0.000019073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074178 RMS 0.000027606 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) 0.000000( 6) 0.000052( 11) 2 H 0.000001( 2) 0.000000( 7) -0.000022( 12) 3 H -0.000021( 3) 0.000000( 8) 0.000008( 13) 4 Br -0.000027( 4) 0.000004( 9) -0.000019( 14) 5 Br -0.000027( 5) -0.000004( 10) -0.000019( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000074178 RMS 0.000027606 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 0.45812 Y1 0.00000 0.20104 Z1 -0.09364 0.00000 0.52633 X2 -0.04808 0.00000 0.00991 0.04813 Y2 0.00000 -0.03186 0.00000 0.00000 0.05065 Z2 0.01712 0.00000 -0.35484 -0.01445 0.00000 X3 -0.31023 0.00000 0.11259 0.00435 0.00000 Y3 0.00000 -0.03186 0.00000 0.00000 0.00267 Z3 0.10538 0.00000 -0.09269 0.03008 0.00000 X4 -0.04991 -0.02770 -0.01443 -0.00220 -0.00621 Y4 -0.04194 -0.06866 -0.02936 -0.00790 -0.01073 Z4 -0.01443 -0.01939 -0.03940 -0.01277 -0.02059 X5 -0.04991 0.02770 -0.01443 -0.00220 0.00621 Y5 0.04194 -0.06866 0.02936 0.00790 -0.01073 Z5 -0.01443 0.01939 -0.03940 -0.01277 0.02059 Z2 X3 Y3 Z3 X4 Z2 0.36213 X3 -0.00098 0.31607 Y3 0.00000 0.00000 0.05065 Z3 -0.00625 -0.11203 0.00000 0.09419 X4 -0.00085 -0.00510 -0.02148 -0.01171 0.05023 Y4 -0.00244 -0.00500 -0.01073 -0.00659 0.05511 Z4 -0.00052 0.00021 0.00121 0.00237 0.02347 X5 -0.00085 -0.00510 0.02148 -0.01171 0.00697 Y5 0.00244 0.00500 -0.01073 0.00659 0.00028 Z5 -0.00052 0.00021 -0.00121 0.00237 0.00352 Y4 Z4 X5 Y5 Z5 Y4 0.12216 Z4 0.03858 0.03314 X5 -0.00028 0.00352 0.05023 Y5 -0.03204 0.00019 -0.05511 0.12216 Z5 -0.00019 0.00441 0.02347 -0.03858 0.03314 Eigenvalues --- 0.03862 0.05263 0.05657 0.07608 0.12182 Eigenvalues --- 0.20865 0.26299 0.65920 0.82138 Angle between quadratic step and forces= 58.48 degrees. Linear search not attempted -- first point. TrRot= -0.000177 0.000000 -0.000124 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46336 0.00007 0.00000 0.00048 0.00030 1.46366 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.02445 0.00005 0.00000 0.00033 0.00021 1.02466 X2 1.41713 0.00000 0.00000 0.00036 0.00018 1.41731 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.07427 -0.00002 0.00000 0.00027 0.00014 3.07441 X3 3.37361 -0.00002 0.00000 0.00037 0.00020 3.37381 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.27956 0.00001 0.00000 0.00025 0.00012 0.27968 X4 -0.19387 -0.00003 0.00000 -0.00016 -0.00034 -0.19421 Y4 -3.08050 0.00000 0.00000 0.00035 0.00035 -3.08015 Z4 -0.13572 -0.00002 0.00000 -0.00011 -0.00024 -0.13596 X5 -0.19387 -0.00003 0.00000 -0.00016 -0.00034 -0.19421 Y5 3.08050 0.00000 0.00000 -0.00035 -0.00035 3.08015 Z5 -0.13572 -0.00002 0.00000 -0.00011 -0.00024 -0.13596 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-2.875006D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H2Br2|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dibromomethane (CH2Br2)||0,1|C,0 .774377758,0.,0.542113843|H,0.749914761,0.,1.6268347513|H,1.7852391349 ,0.,0.147934742|Br,-0.1025917198,-1.6301285029,-0.0718207502|Br,-0.102 5917198,1.6301285029,-0.0718207502||Version=x86-Win32-G03RevB.04|State =1-A1|HF=-5182.7130251|RMSD=8.962e-009|RMSF=2.761e-005|Dipole=0.498838 7,0.,0.3492189|DipoleDeriv=0.2081943,0.,0.1081716,0.,1.3376707,0.,0.10 81716,0.,0.1294046,0.0390445,0.,-0.0580579,0.,-0.1274131,0.,-0.0300681 ,0.,-0.0016472,-0.0252183,0.,-0.0066643,0.,-0.1274131,0.,-0.0346541,0. ,0.0626156,-0.1110103,-0.1715863,-0.0217247,-0.056273,-0.5414223,-0.03 93947,-0.0217247,-0.1201214,-0.0951866,-0.1110103,0.1715863,-0.0217247 ,0.056273,-0.5414223,0.0393947,-0.0217247,0.1201214,-0.0951866|Polar=3 4.6308161,0.,62.1367124,2.6597778,0.,32.693494|PolarDeriv=-1.9243288,0 .,6.3768526,1.7621353,0.,0.0975753,0.,3.4006305,0.,0.,2.3806584,0.,1.7 586923,0.,4.4642037,0.1024934,0.,-3.0375364,0.8256036,0.,-1.4930033,1. 5613219,0.,0.4727323,0.,-0.1066881,0.0000002,0.,1.7391454,0.,0.6479569 ,0.,0.8393608,1.5989248,0.,8.4043671,8.5291779,0.,0.2777779,-0.744928, 0.,0.4209192,0.,1.5976385,-0.0000002,0.,-0.695385,0.,-1.4905737,0.,-1. 6900961,1.6645259,0.,-0.3871933,-3.7152264,-6.2757642,-2.5808136,-1.28 92646,-0.2609818,-0.4956134,-1.4938316,-2.4457904,-18.035347,-0.370255 1,-1.7122095,-1.2241462,-0.4580377,-0.2609818,-1.8067343,-1.6829721,-6 .0856711,-2.4898188,-3.7152264,6.2757643,-2.5808137,-1.2892646,0.26098 17,-0.4956134,1.4938316,-2.4457905,18.035347,0.3702551,-1.7122093,1.22 41462,-0.4580378,0.2609818,-1.8067342,-1.6829721,6.085671,-2.4898188|H yperPolar=20.8367974,0.,1.8772141,0.,-8.2243925,0.,1.3141697,2.5500839 ,0.,24.5967017|PG=C02V [C2(C1),SGV(Br2),SGV'(H2)]|NImag=0||0.45812034, 0.,0.20103664,-0.09364292,0.,0.52632773,-0.04807741,0.,0.00990543,0.04 813129,0.,-0.03185680,0.,0.,0.05065033,0.01712138,0.,-0.35483768,-0.01 444765,0.,0.36213252,-0.31022526,0.,0.11259266,0.00434552,0.,-0.000981 12,0.31607137,0.,-0.03185680,0.,0.,0.00266689,0.,0.,0.05065033,0.10537 672,0.,-0.09268984,0.03007828,0.,-0.00625134,-0.11202840,0.,0.09419244 ,-0.04990884,-0.02770125,-0.01442759,-0.00219970,-0.00621213,-0.000846 31,-0.00509581,-0.02147651,-0.01171330,0.05023205,-0.04194056,-0.06866 152,-0.02936106,-0.00790142,-0.01073021,-0.00243884,-0.00499547,-0.010 73021,-0.00658981,0.05511367,0.12215910,-0.01442759,-0.01939264,-0.039 40010,-0.01276803,-0.02059405,-0.00052175,0.00020843,0.00121023,0.0023 7437,0.02346560,0.03858308,0.03314024,-0.04990883,0.02770125,-0.014427 59,-0.00219970,0.00621213,-0.00084631,-0.00509581,0.02147651,-0.011713 30,0.00697230,-0.00027622,0.00352160,0.05023204,0.04194056,-0.06866152 ,0.02936106,0.00790142,-0.01073021,0.00243884,0.00499547,-0.01073021,0 .00658981,0.00027622,-0.03203716,0.00019337,-0.05511367,0.12215910,-0. 01442759,0.01939264,-0.03940010,-0.01276803,0.02059404,-0.00052175,0.0 0020843,-0.00121023,0.00237437,0.00352160,-0.00019337,0.00440725,0.023 46560,-0.03858308,0.03314024||-0.00007418,0.,-0.00005193,-0.00000083,0 .,0.00002214,0.00002052,0.,-0.00000836,0.00002724,-0.00000441,0.000019 07,0.00002724,0.00000441,0.00001907|||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 6 minutes 23.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 14:18:30 2010.