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= 3080. 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 14-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; ------------------------- Acetyl bromide (CH3C=OBr) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.85078 -0.00027 0.6098 O -0.84762 -0.00003 1.79484 Br 0.8844 0.00008 -0.41061 H -2.9529 -0.00001 0.25377 C -2.02671 -0.00012 -0.32609 H -1.97756 0.88188 -0.97159 H -1.97777 -0.88213 -0.97159 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 -0.850781 -0.000274 0.609797 2 8 0 -0.847622 -0.000025 1.794836 3 35 0 0.884405 0.000080 -0.410614 4 1 0 -2.952903 -0.000005 0.253772 5 6 0 -2.026712 -0.000117 -0.326093 6 1 0 -1.977560 0.881881 -0.971594 7 1 0 -1.977768 -0.882127 -0.971591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.185043 0.000000 3 Br 2.012985 2.804269 0.000000 4 H 2.132058 2.609039 3.894398 0.000000 5 C 1.502898 2.426642 2.912343 1.092736 0.000000 6 H 2.132751 3.115711 3.046820 1.797369 1.094079 7 H 2.132734 3.115839 3.047133 1.797371 1.094077 6 7 6 H 0.000000 7 H 1.764008 0.000000 Stoichiometry C2H3BrO Framework group C1[X(C2H3BrO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018967 0.239559 -0.000201 2 8 0 1.467649 1.336378 0.000063 3 35 0 -0.974147 -0.042594 0.000007 4 1 0 2.826783 -0.890692 0.000224 5 6 0 1.749504 -1.073840 0.000033 6 1 0 1.458003 -1.651884 0.882019 7 1 0 1.458329 -1.651991 -0.881989 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0188434 2.9505437 2.3119938 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.925567650499 0.452701796139 -0.000379824866 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 1.925567650499 0.452701796139 -0.000379824866 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 1.925567650499 0.452701796139 -0.000379824866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.925567650499 0.452701796139 -0.000379824866 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 2.773454194541 2.525388458950 0.000118330144 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 2.773454194541 2.525388458950 0.000118330144 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 2.773454194541 2.525388458950 0.000118330144 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 2.773454194541 2.525388458950 0.000118330144 0.8000000000D+00 0.1000000000D+01 Atom Br3 Shell 9 S 8 bf 31 - 31 -1.840870266057 -0.080490108748 0.000013554867 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 Br3 Shell 10 S 2 bf 32 - 32 -1.840870266057 -0.080490108748 0.000013554867 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br3 Shell 11 S 1 bf 33 - 33 -1.840870266057 -0.080490108748 0.000013554867 0.4771000000D+01 0.1000000000D+01 Atom Br3 Shell 12 S 1 bf 34 - 34 -1.840870266057 -0.080490108748 0.000013554867 0.2077000000D+01 0.1000000000D+01 Atom Br3 Shell 13 S 1 bf 35 - 35 -1.840870266057 -0.080490108748 0.000013554867 0.4211000000D+00 0.1000000000D+01 Atom Br3 Shell 14 S 1 bf 36 - 36 -1.840870266057 -0.080490108748 0.000013554867 0.1610000000D+00 0.1000000000D+01 Atom Br3 Shell 15 P 6 bf 37 - 39 -1.840870266057 -0.080490108748 0.000013554867 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 Br3 Shell 16 P 3 bf 40 - 42 -1.840870266057 -0.080490108748 0.000013554867 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br3 Shell 17 P 1 bf 43 - 45 -1.840870266057 -0.080490108748 0.000013554867 0.4650000000D+00 0.1000000000D+01 Atom Br3 Shell 18 P 1 bf 46 - 48 -1.840870266057 -0.080490108748 0.000013554867 0.1427000000D+00 0.1000000000D+01 Atom Br3 Shell 19 D 5 bf 49 - 54 -1.840870266057 -0.080490108748 0.000013554867 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 Br3 Shell 20 D 1 bf 55 - 60 -1.840870266057 -0.080490108748 0.000013554867 0.3380000000D+00 0.1000000000D+01 Atom H4 Shell 21 S 3 bf 61 - 61 5.341845900527 -1.683163967233 0.000422414488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 22 S 1 bf 62 - 62 5.341845900527 -1.683163967233 0.000422414488 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 23 S 6 bf 63 - 63 3.306084161670 -2.029263389371 0.000062971945 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 C5 Shell 24 SP 3 bf 64 - 67 3.306084161670 -2.029263389371 0.000062971945 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 C5 Shell 25 SP 1 bf 68 - 71 3.306084161670 -2.029263389371 0.000062971945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 26 D 1 bf 72 - 77 3.306084161670 -2.029263389371 0.000062971945 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 27 S 3 bf 78 - 78 2.755226016237 -3.121609108147 1.666774908784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 28 S 1 bf 79 - 79 2.755226016237 -3.121609108147 1.666774908784 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 29 S 3 bf 80 - 80 2.755842965876 -3.121811230654 -1.666717267242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 30 S 1 bf 81 - 81 2.755842965876 -3.121811230654 -1.666717267242 0.1612777588D+00 0.1000000000D+01 There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. 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) = -2724.95439446 A.U. after 15 cycles Convg = 0.3603D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 15 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90286 -61.86589 -56.38624 -56.38325 -56.38291 Alpha occ. eigenvalues -- -19.19793 -10.34631 -10.22841 -8.57807 -6.53069 Alpha occ. eigenvalues -- -6.52054 -6.51921 -2.64666 -2.64408 -2.64304 Alpha occ. eigenvalues -- -2.63495 -2.63491 -1.10360 -0.80264 -0.75021 Alpha occ. eigenvalues -- -0.56153 -0.48992 -0.47978 -0.47772 -0.41800 Alpha occ. eigenvalues -- -0.40597 -0.29764 -0.29299 -0.28339 Alpha virt. eigenvalues -- -0.04390 -0.01023 0.09299 0.13130 0.14319 Alpha virt. eigenvalues -- 0.22052 0.25210 0.28138 0.42908 0.44438 Alpha virt. eigenvalues -- 0.45690 0.46748 0.47293 0.49568 0.50688 Alpha virt. eigenvalues -- 0.54598 0.59241 0.64730 0.67637 0.68364 Alpha virt. eigenvalues -- 0.76322 0.79072 0.83396 0.86764 0.87808 Alpha virt. eigenvalues -- 0.92181 0.94449 0.99089 1.07393 1.30326 Alpha virt. eigenvalues -- 1.37439 1.53230 1.53572 1.56553 1.70954 Alpha virt. eigenvalues -- 1.78489 1.79294 1.82358 2.03423 2.03841 Alpha virt. eigenvalues -- 2.14168 2.27136 2.35349 2.51156 2.57818 Alpha virt. eigenvalues -- 2.81833 2.95019 3.91938 4.07048 4.34547 Alpha virt. eigenvalues -- 8.60771 72.72690 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.90286 -61.86589 -56.38624 -56.38325 -56.38291 1 1 C 1S -0.00002 -0.00016 -0.00011 0.00000 0.00011 2 2S 0.00007 0.00054 -0.00149 0.00000 0.00038 3 2PX 0.00024 0.00208 0.00032 0.00000 0.00000 4 2PY 0.00000 -0.00002 0.00018 0.00000 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 6 3S 0.00080 0.00684 0.00061 0.00000 -0.00076 7 3PX 0.00000 -0.00009 -0.00289 0.00000 -0.00053 8 3PY 0.00074 0.00646 -0.00354 0.00000 0.00256 9 3PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 10 4XX -0.00026 -0.00226 0.00151 0.00000 0.00019 11 4YY -0.00016 -0.00134 -0.00028 0.00000 0.00017 12 4ZZ -0.00006 -0.00048 -0.00054 0.00000 0.00018 13 4XY 0.00002 0.00020 0.00003 0.00000 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00003 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0.20800 81 2S 0.00016 0.00047 -0.00488 -0.01213 0.09096 81 81 2S 0.10454 Gross orbital populations: 1 1 1 C 1S 1.99224 2 2S 0.74679 3 2PX 0.61123 4 2PY 0.77942 5 2PZ 0.47787 6 3S 0.43486 7 3PX 0.17167 8 3PY 0.06351 9 3PZ 0.26775 10 4XX 0.00030 11 4YY 0.01984 12 4ZZ -0.02750 13 4XY 0.03146 14 4XZ 0.00550 15 4YZ 0.01712 16 2 O 1S 1.99255 17 2S 0.92019 18 2PX 1.05321 19 2PY 0.98548 20 2PZ 0.82311 21 3S 1.00981 22 3PX 0.59530 23 3PY 0.43214 24 3PZ 0.52151 25 4XX -0.01022 26 4YY -0.00137 27 4ZZ -0.00768 28 4XY 0.00873 29 4XZ 0.00167 30 4YZ 0.01018 31 3 Br 1S 2.00258 32 2S 2.18279 33 3S 0.74373 34 4S 1.67252 35 5S 1.18759 36 6S 0.83601 37 7PX 1.99666 38 7PY 1.99742 39 7PZ 1.99737 40 8PX 1.99149 41 8PY 1.99413 42 8PZ 1.99383 43 9PX 0.78441 44 9PY 1.04119 45 9PZ 1.00228 46 10PX 0.52654 47 10PY 0.92103 48 10PZ 0.91970 49 11XX 1.05457 50 11YY 1.05481 51 11ZZ 1.05500 52 11XY 1.99050 53 11XZ 1.99059 54 11YZ 1.99096 55 12XX 0.10669 56 12YY 0.04854 57 12ZZ 0.05181 58 12XY 0.01673 59 12XZ 0.01496 60 12YZ 0.00947 61 4 H 1S 0.52044 62 2S 0.28625 63 5 C 1S 1.99187 64 2S 0.68275 65 2PX 0.72499 66 2PY 0.69022 67 2PZ 0.73519 68 3S 0.65032 69 3PX 0.32859 70 3PY 0.29497 71 3PZ 0.37809 72 4XX 0.00591 73 4YY -0.00168 74 4ZZ 0.00658 75 4XY 0.00672 76 4XZ 0.00293 77 4YZ 0.00783 78 6 H 1S 0.51607 79 2S 0.27664 80 7 H 1S 0.51608 81 2S 0.27666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.509464 0.581063 0.250757 -0.023528 0.318216 -0.021958 2 O 0.581063 7.877396 -0.067440 0.002286 -0.060582 0.000946 3 Br 0.250757 -0.067440 35.083697 0.005315 -0.102002 0.002782 4 H -0.023528 0.002286 0.005315 0.518081 0.346897 -0.021181 5 C 0.318216 -0.060582 -0.102002 0.346897 5.283034 0.359876 6 H -0.021958 0.000946 0.002782 -0.021181 0.359876 0.494428 7 H -0.021953 0.000949 0.002784 -0.021179 0.359849 -0.022181 7 1 C -0.021953 2 O 0.000949 3 Br 0.002784 4 H -0.021179 5 C 0.359849 6 H -0.022181 7 H 0.494468 Mulliken atomic charges: 1 1 C 0.407939 2 O -0.334618 3 Br -0.175893 4 H 0.193309 5 C -0.505287 6 H 0.207288 7 H 0.207263 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.407939 2 O -0.334618 3 Br -0.175893 4 H 0.000000 5 C 0.102572 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.155146 2 O -0.689034 3 Br -0.467786 4 H 0.011234 5 C -0.109471 6 H 0.049959 7 H 0.049952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155146 2 O -0.689034 3 Br -0.467786 4 H 0.000000 5 C 0.001674 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.3046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5720 Y= -2.3560 Z= -0.0002 Tot= 2.8323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6695 YY= -37.0196 ZZ= -34.9593 XY= -3.8745 XZ= -0.0006 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5466 YY= -1.8035 ZZ= 0.2569 XY= -3.8745 XZ= -0.0006 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7639 YYY= -2.3462 ZZZ= 0.0006 XYY= -8.9713 XXY= -5.7612 XXZ= 0.0010 XZZ= -6.2512 YZZ= 0.2018 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.3571 YYYY= -158.0148 ZZZZ= -41.6561 XXXY= -2.3399 XXXZ= 0.0004 YYYX= 0.4161 YYYZ= -0.0001 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -93.5237 XXZZ= -70.2466 YYZZ= -30.2843 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= 1.6860 N-N= 2.260951385192D+02 E-N=-6.943896135726D+03 KE= 2.707911567592D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.90286 583.62746 2 (A)--O -61.86589 119.61126 3 (A)--O -56.38624 117.12939 4 (A)--O -56.38325 117.14806 5 (A)--O -56.38291 117.14615 6 (A)--O -19.19793 29.02688 7 (A)--O -10.34631 15.88692 8 (A)--O -10.22841 15.88056 9 (A)--O -8.57807 27.62373 10 (A)--O -6.53069 26.13116 11 (A)--O -6.52054 26.14904 12 (A)--O -6.51921 26.14905 13 (A)--O -2.64666 21.38503 14 (A)--O -2.64408 21.39615 15 (A)--O -2.64304 21.39469 16 (A)--O -2.63495 21.40386 17 (A)--O -2.63491 21.40353 18 (A)--O -1.10360 2.73718 19 (A)--O -0.80264 2.18772 20 (A)--O -0.75021 2.82570 21 (A)--O -0.56153 2.17964 22 (A)--O -0.48992 1.61300 23 (A)--O -0.47978 1.20414 24 (A)--O -0.47772 2.01770 25 (A)--O -0.41800 1.61426 26 (A)--O -0.40597 1.64571 27 (A)--O -0.29764 2.46195 28 (A)--O -0.29299 2.42706 29 (A)--O -0.28339 2.54879 30 (A)--V -0.04390 2.01673 31 (A)--V -0.01023 2.56753 32 (A)--V 0.09299 1.02874 33 (A)--V 0.13130 1.02425 34 (A)--V 0.14319 1.00350 35 (A)--V 0.22052 1.75390 36 (A)--V 0.25210 1.55431 37 (A)--V 0.28138 1.63728 38 (A)--V 0.42908 2.30186 39 (A)--V 0.44438 2.16406 40 (A)--V 0.45690 2.05964 41 (A)--V 0.46748 2.02383 42 (A)--V 0.47293 2.76363 43 (A)--V 0.49568 2.90306 44 (A)--V 0.50688 3.26679 45 (A)--V 0.54598 2.25015 46 (A)--V 0.59241 2.40312 47 (A)--V 0.64730 2.60987 48 (A)--V 0.67637 3.17756 49 (A)--V 0.68364 2.19120 50 (A)--V 0.76322 2.45063 51 (A)--V 0.79072 2.84733 52 (A)--V 0.83396 2.58170 53 (A)--V 0.86764 2.45306 54 (A)--V 0.87808 2.40925 55 (A)--V 0.92181 2.68364 56 (A)--V 0.94449 2.59061 57 (A)--V 0.99089 3.31852 58 (A)--V 1.07393 3.10199 59 (A)--V 1.30326 2.37848 60 (A)--V 1.37439 2.61459 61 (A)--V 1.53230 5.49249 62 (A)--V 1.53572 2.78490 63 (A)--V 1.56553 3.54315 64 (A)--V 1.70954 3.08230 65 (A)--V 1.78489 3.53163 66 (A)--V 1.79294 2.97012 67 (A)--V 1.82358 3.15457 68 (A)--V 2.03423 3.30420 69 (A)--V 2.03841 3.52009 70 (A)--V 2.14168 3.69977 71 (A)--V 2.27136 3.65189 72 (A)--V 2.35349 3.92579 73 (A)--V 2.51156 4.55610 74 (A)--V 2.57818 3.86981 75 (A)--V 2.81833 4.45850 76 (A)--V 2.95019 5.16074 77 (A)--V 3.91938 10.43192 78 (A)--V 4.07048 10.48129 79 (A)--V 4.34547 10.36685 80 (A)--V 8.60771 33.25227 81 (A)--V 72.72690 335.61698 Total kinetic energy from orbitals= 2.707911567592D+03 Exact polarizability: 57.472 2.232 38.048 0.000 0.001 27.038 Approx polarizability: 95.162 15.097 62.751 -0.001 0.003 40.754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001997 0.000060561 0.000359525 2 8 0.000029788 -0.000024151 -0.000242743 3 35 -0.000019276 -0.000012995 -0.000090558 4 1 -0.000017650 -0.000001660 0.000015141 5 6 0.000079784 -0.000021307 -0.000083585 6 1 -0.000031675 0.000020736 0.000024472 7 1 -0.000038974 -0.000021184 0.000017749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359525 RMS 0.000102523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000061( 8) 0.000360( 15) 2 O 0.000030( 2) -0.000024( 9) -0.000243( 16) 3 Br -0.000019( 3) -0.000013( 10) -0.000091( 17) 4 H -0.000018( 4) -0.000002( 11) 0.000015( 18) 5 C 0.000080( 5) -0.000021( 12) -0.000084( 19) 6 H -0.000032( 6) 0.000021( 13) 0.000024( 20) 7 H -0.000039( 7) -0.000021( 14) 0.000018( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000359525 RMS 0.000102523 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -2724.95332835 A.U. after 10 cycles Convg = 0.2922D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19665995D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90279 -61.86579 -56.38618 -56.38314 -56.38279 Alpha occ. eigenvalues -- -19.19969 -10.34828 -10.23267 -8.57795 -6.53066 Alpha occ. eigenvalues -- -6.52038 -6.51901 -2.64661 -2.64401 -2.64293 Alpha occ. eigenvalues -- -2.63473 -2.63469 -1.10574 -0.80487 -0.75166 Alpha occ. eigenvalues -- -0.56433 -0.49260 -0.48315 -0.48086 -0.42124 Alpha occ. eigenvalues -- -0.40910 -0.29863 -0.29237 -0.28314 Alpha virt. eigenvalues -- -0.04611 -0.01071 0.08829 0.12483 0.13932 Alpha virt. eigenvalues -- 0.21688 0.25044 0.28136 0.42842 0.44458 Alpha virt. eigenvalues -- 0.45674 0.46768 0.47392 0.49573 0.50763 Alpha virt. eigenvalues -- 0.54309 0.58917 0.64541 0.67335 0.68132 Alpha virt. eigenvalues -- 0.76031 0.78890 0.82992 0.86390 0.87565 Alpha virt. eigenvalues -- 0.91692 0.94176 0.98785 1.07093 1.29951 Alpha virt. eigenvalues -- 1.37134 1.53231 1.53355 1.56314 1.70723 Alpha virt. eigenvalues -- 1.78262 1.78998 1.82026 2.03093 2.03576 Alpha virt. eigenvalues -- 2.13785 2.26747 2.35037 2.50869 2.57576 Alpha virt. eigenvalues -- 2.81578 2.94739 3.91679 4.06740 4.34212 Alpha virt. eigenvalues -- 8.60810 72.72751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.509090 0.579065 0.258250 -0.023520 0.315715 -0.021532 2 O 0.579065 7.885121 -0.067568 0.002565 -0.061238 0.000949 3 Br 0.258250 -0.067568 35.059102 0.005441 -0.101998 0.002778 4 H -0.023520 0.002565 0.005441 0.532260 0.343542 -0.021743 5 C 0.315715 -0.061238 -0.101998 0.343542 5.288871 0.360057 6 H -0.021532 0.000949 0.002778 -0.021743 0.360057 0.493346 7 H -0.021528 0.000951 0.002779 -0.021742 0.360030 -0.021843 7 1 C -0.021528 2 O 0.000951 3 Br 0.002779 4 H -0.021742 5 C 0.360030 6 H -0.021843 7 H 0.493389 Mulliken atomic charges: 1 1 C 0.404461 2 O -0.339845 3 Br -0.158782 4 H 0.183196 5 C -0.504981 6 H 0.207989 7 H 0.207962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404461 2 O -0.339845 3 Br -0.158782 4 H 0.000000 5 C 0.094167 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.150262 2 O -0.696240 3 Br -0.447354 4 H 0.001641 5 C -0.107628 6 H 0.049664 7 H 0.049655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.150262 2 O -0.696240 3 Br -0.447354 4 H 0.000000 5 C -0.006668 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.4844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2958 Y= -2.3667 Z= -0.0002 Tot= 2.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8658 YY= -37.0848 ZZ= -34.9396 XY= -3.8385 XZ= -0.0007 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4309 YY= -1.7881 ZZ= 0.3572 XY= -3.8385 XZ= -0.0007 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5055 YYY= -2.3759 ZZZ= 0.0006 XYY= -9.3129 XXY= -5.5943 XXZ= 0.0010 XZZ= -6.3885 YZZ= 0.1982 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.2020 YYYY= -158.3018 ZZZZ= -41.5983 XXXY= -1.6121 XXXZ= 0.0002 YYYX= 0.4960 YYYZ= -0.0001 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -94.0890 XXZZ= -70.2730 YYZZ= -30.2932 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= 1.7070 N-N= 2.260951385192D+02 E-N=-6.943832200254D+03 KE= 2.707911365180D+03 Exact polarizability: 57.546 2.226 38.021 0.000 0.001 27.015 Approx polarizability: 95.505 15.069 62.610 -0.001 0.003 40.714 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004002940 -0.001000964 0.000060334 2 8 0.001669281 0.001106927 -0.000023766 3 35 0.001993424 0.000057312 -0.000013309 4 1 0.000238098 -0.000045580 -0.000001575 5 6 0.000174217 -0.000117637 -0.000021193 6 1 -0.000038080 0.000004478 -0.000037043 7 1 -0.000033999 -0.000004535 0.000036551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004002940 RMS 0.001093866 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. SCF Done: E(RB+HF-LYP) = -2724.95566580 A.U. after 10 cycles Convg = 0.2715D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90296 -61.86603 -56.38634 -56.38339 -56.38307 Alpha occ. eigenvalues -- -19.19618 -10.34432 -10.22418 -8.57823 -6.53075 Alpha occ. eigenvalues -- -6.52074 -6.51945 -2.64675 -2.64419 -2.64318 Alpha occ. eigenvalues -- -2.63520 -2.63517 -1.10147 -0.80058 -0.74864 Alpha occ. eigenvalues -- -0.55876 -0.48735 -0.47644 -0.47459 -0.41467 Alpha occ. eigenvalues -- -0.40283 -0.29678 -0.29362 -0.28354 Alpha virt. eigenvalues -- -0.04170 -0.00977 0.09756 0.13783 0.14706 Alpha virt. eigenvalues -- 0.22402 0.25370 0.28155 0.42960 0.44411 Alpha virt. eigenvalues -- 0.45702 0.46717 0.47206 0.49558 0.50617 Alpha virt. eigenvalues -- 0.54901 0.59567 0.64914 0.67943 0.68601 Alpha virt. eigenvalues -- 0.76607 0.79252 0.83799 0.87126 0.88053 Alpha virt. eigenvalues -- 0.92683 0.94726 0.99393 1.07692 1.30702 Alpha virt. eigenvalues -- 1.37743 1.53216 1.53789 1.56801 1.71185 Alpha virt. eigenvalues -- 1.78715 1.79589 1.82689 2.03753 2.04105 Alpha virt. eigenvalues -- 2.14549 2.27523 2.35660 2.51443 2.58061 Alpha virt. eigenvalues -- 2.82088 2.95299 3.92196 4.07355 4.34883 Alpha virt. eigenvalues -- 8.60730 72.72627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.510406 0.582987 0.243019 -0.023507 0.320507 -0.022379 2 O 0.582987 7.869721 -0.067301 0.002019 -0.059954 0.000943 3 Br 0.243019 -0.067301 35.108442 0.005191 -0.101982 0.002787 4 H -0.023507 0.002019 0.005191 0.504337 0.349889 -0.020622 5 C 0.320507 -0.059954 -0.101982 0.349889 5.277716 0.359691 6 H -0.022379 0.000943 0.002787 -0.020622 0.359691 0.495495 7 H -0.022374 0.000946 0.002789 -0.020619 0.359665 -0.022522 7 1 C -0.022374 2 O 0.000946 3 Br 0.002789 4 H -0.020619 5 C 0.359665 6 H -0.022522 7 H 0.495532 Mulliken atomic charges: 1 1 C 0.411341 2 O -0.329362 3 Br -0.192946 4 H 0.203312 5 C -0.505533 6 H 0.206606 7 H 0.206583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.411341 2 O -0.329362 3 Br -0.192946 4 H 0.000000 5 C 0.110968 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.159870 2 O -0.681705 3 Br -0.488213 4 H 0.020684 5 C -0.111143 6 H 0.050257 7 H 0.050251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.159870 2 O -0.681705 3 Br -0.488213 4 H 0.000000 5 C 0.010049 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.1276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8479 Y= -2.3453 Z= -0.0002 Tot= 2.9858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4770 YY= -36.9542 ZZ= -34.9791 XY= -3.9103 XZ= -0.0006 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -1.8175 ZZ= 0.1577 XY= -3.9103 XZ= -0.0006 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0298 YYY= -2.3164 ZZZ= 0.0006 XYY= -8.6297 XXY= -5.9255 XXZ= 0.0011 XZZ= -6.1144 YZZ= 0.2051 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.5709 YYYY= -157.7276 ZZZZ= -41.7138 XXXY= -3.0582 XXXZ= 0.0006 YYYX= 0.3371 YYYZ= -0.0001 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -92.9623 XXZZ= -70.2226 YYZZ= -30.2752 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= 1.6649 N-N= 2.260951385192D+02 E-N=-6.943959103090D+03 KE= 2.707911706067D+03 Exact polarizability: 57.401 2.236 38.077 0.000 0.001 27.056 Approx polarizability: 94.850 15.124 62.899 -0.001 0.003 40.793 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004311057 0.001679626 0.000060784 2 8 -0.001891421 -0.001529033 -0.000024543 3 35 -0.002096917 -0.000245492 -0.000012676 4 1 -0.000153375 0.000065119 -0.000001739 5 6 -0.000405904 0.000003821 -0.000021435 6 1 0.000116128 0.000017471 0.000080860 7 1 0.000120432 0.000008488 -0.000081252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311057 RMS 0.001234775 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. SCF Done: E(RB+HF-LYP) = -2724.95621400 A.U. after 9 cycles Convg = 0.6241D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90282 -61.86585 -56.38620 -56.38321 -56.38287 Alpha occ. eigenvalues -- -19.19845 -10.34657 -10.22553 -8.57803 -6.53065 Alpha occ. eigenvalues -- -6.52051 -6.51917 -2.64662 -2.64405 -2.64300 Alpha occ. eigenvalues -- -2.63490 -2.63487 -1.10445 -0.80141 -0.74915 Alpha occ. eigenvalues -- -0.56088 -0.48905 -0.47835 -0.47783 -0.41659 Alpha occ. eigenvalues -- -0.40517 -0.29789 -0.29300 -0.28339 Alpha virt. eigenvalues -- -0.04398 -0.01000 0.09703 0.13397 0.14742 Alpha virt. eigenvalues -- 0.22289 0.25237 0.28135 0.43037 0.44448 Alpha virt. eigenvalues -- 0.45776 0.46780 0.47306 0.49574 0.50709 Alpha virt. eigenvalues -- 0.54770 0.59447 0.64803 0.67613 0.68396 Alpha virt. eigenvalues -- 0.76329 0.79096 0.83774 0.86910 0.87659 Alpha virt. eigenvalues -- 0.92438 0.94649 0.98918 1.07204 1.30522 Alpha virt. eigenvalues -- 1.37505 1.53218 1.53512 1.56533 1.70925 Alpha virt. eigenvalues -- 1.78504 1.79275 1.82420 2.03522 2.03886 Alpha virt. eigenvalues -- 2.14366 2.27355 2.35426 2.51251 2.57737 Alpha virt. eigenvalues -- 2.81806 2.94842 3.91811 4.07155 4.34705 Alpha virt. eigenvalues -- 8.60776 72.72696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.510980 0.579261 0.251847 -0.024141 0.320551 -0.021989 2 O 0.579261 7.888076 -0.067866 0.002096 -0.060673 0.000973 3 Br 0.251847 -0.067866 35.080644 0.005270 -0.100609 0.002587 4 H -0.024141 0.002096 0.005270 0.518430 0.347654 -0.021034 5 C 0.320551 -0.060673 -0.100609 0.347654 5.277644 0.360484 6 H -0.021989 0.000973 0.002587 -0.021034 0.360484 0.488015 7 H -0.021984 0.000976 0.002589 -0.021032 0.360458 -0.021338 7 1 C -0.021984 2 O 0.000976 3 Br 0.002589 4 H -0.021032 5 C 0.360458 6 H -0.021338 7 H 0.488053 Mulliken atomic charges: 1 1 C 0.405475 2 O -0.342843 3 Br -0.174462 4 H 0.192758 5 C -0.505508 6 H 0.212302 7 H 0.212278 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.405475 2 O -0.342843 3 Br -0.174462 4 H 0.000000 5 C 0.111830 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.160285 2 O -0.700988 3 Br -0.466862 4 H 0.011892 5 C -0.114011 6 H 0.054845 7 H 0.054839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.160285 2 O -0.700988 3 Br -0.466862 4 H 0.000000 5 C 0.007565 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.2532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5614 Y= -2.5387 Z= -0.0002 Tot= 2.9804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6722 YY= -36.9765 ZZ= -34.9306 XY= -4.0165 XZ= -0.0007 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5209 YY= -1.7834 ZZ= 0.2625 XY= -4.0165 XZ= -0.0007 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7730 YYY= -2.9704 ZZZ= 0.0006 XYY= -8.9027 XXY= -6.2035 XXZ= 0.0010 XZZ= -6.2231 YZZ= 0.0711 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.2575 YYYY= -157.6775 ZZZZ= -41.5645 XXXY= -2.9565 XXXZ= 0.0004 YYYX= -0.3166 YYYZ= -0.0001 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -93.3356 XXZZ= -70.1917 YYZZ= -30.1586 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= 1.5700 N-N= 2.260951385192D+02 E-N=-6.943918813317D+03 KE= 2.707913421910D+03 Exact polarizability: 57.464 2.203 38.027 0.000 0.001 26.989 Approx polarizability: 95.124 14.981 62.651 -0.001 0.002 40.699 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128217 -0.001775774 0.000060600 2 8 0.000295101 0.001548869 -0.000023956 3 35 0.000104070 0.000237553 -0.000013040 4 1 0.000000177 -0.000063117 -0.000001674 5 6 -0.000336738 0.000361158 -0.000021576 6 1 0.000030686 -0.000149867 -0.000063613 7 1 0.000034920 -0.000158822 0.000063259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775774 RMS 0.000536024 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. SCF Done: E(RB+HF-LYP) = -2724.95271080 A.U. after 9 cycles Convg = 0.6541D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90291 -61.86595 -56.38630 -56.38330 -56.38297 Alpha occ. eigenvalues -- -19.19742 -10.34604 -10.23132 -8.57813 -6.53074 Alpha occ. eigenvalues -- -6.52059 -6.51927 -2.64671 -2.64413 -2.64310 Alpha occ. eigenvalues -- -2.63500 -2.63497 -1.10277 -0.80393 -0.75124 Alpha occ. eigenvalues -- -0.56225 -0.49089 -0.48133 -0.47756 -0.41933 Alpha occ. eigenvalues -- -0.40669 -0.29739 -0.29298 -0.28339 Alpha virt. eigenvalues -- -0.04383 -0.01047 0.08890 0.12862 0.13897 Alpha virt. eigenvalues -- 0.21811 0.25186 0.28139 0.42777 0.44428 Alpha virt. eigenvalues -- 0.45602 0.46713 0.47279 0.49562 0.50671 Alpha virt. eigenvalues -- 0.54426 0.59035 0.64649 0.67666 0.68333 Alpha virt. eigenvalues -- 0.76305 0.79054 0.83016 0.86613 0.87954 Alpha virt. eigenvalues -- 0.91924 0.94262 0.99262 1.07580 1.30131 Alpha virt. eigenvalues -- 1.37372 1.53242 1.53632 1.56572 1.70981 Alpha virt. eigenvalues -- 1.78472 1.79312 1.82299 2.03324 2.03794 Alpha virt. eigenvalues -- 2.13969 2.26917 2.35272 2.51061 2.57900 Alpha virt. eigenvalues -- 2.81860 2.95197 3.92063 4.06940 4.34390 Alpha virt. eigenvalues -- 8.60766 72.72683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508287 0.582751 0.249638 -0.022904 0.315673 -0.021918 2 O 0.582751 7.866810 -0.067017 0.002474 -0.060483 0.000918 3 Br 0.249638 -0.067017 35.086788 0.005361 -0.103417 0.002985 4 H -0.022904 0.002474 0.005361 0.517736 0.346108 -0.021325 5 C 0.315673 -0.060483 -0.103417 0.346108 5.288810 0.359192 6 H -0.021918 0.000918 0.002985 -0.021325 0.359192 0.500931 7 H -0.021913 0.000921 0.002987 -0.021323 0.359165 -0.023040 7 1 C -0.021913 2 O 0.000921 3 Br 0.002987 4 H -0.021323 5 C 0.359165 6 H -0.023040 7 H 0.500972 Mulliken atomic charges: 1 1 C 0.410387 2 O -0.326374 3 Br -0.177326 4 H 0.193872 5 C -0.505048 6 H 0.202257 7 H 0.202231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.410387 2 O -0.326374 3 Br -0.177326 4 H 0.000000 5 C 0.093313 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.150081 2 O -0.677029 3 Br -0.468761 4 H 0.010587 5 C -0.105003 6 H 0.045067 7 H 0.045058 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.150081 2 O -0.677029 3 Br -0.468761 4 H 0.000000 5 C -0.004292 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.3568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5828 Y= -2.1732 Z= -0.0002 Tot= 2.6885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6667 YY= -37.0635 ZZ= -34.9884 XY= -3.7325 XZ= -0.0006 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5728 YY= -1.8239 ZZ= 0.2511 XY= -3.7325 XZ= -0.0006 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7539 YYY= -1.7207 ZZZ= 0.0006 XYY= -9.0403 XXY= -5.3189 XXZ= 0.0011 XZZ= -6.2796 YZZ= 0.3329 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.4565 YYYY= -158.3587 ZZZZ= -41.7490 XXXY= -1.7232 XXXZ= 0.0004 YYYX= 1.1507 YYYZ= -0.0001 ZZZX= -0.0005 ZZZY= 0.0001 XXYY= -93.7137 XXZZ= -70.3023 YYZZ= -30.4114 XXYZ= -0.0007 YYXZ= -0.0003 ZZXY= 1.8025 N-N= 2.260951385192D+02 E-N=-6.943873016704D+03 KE= 2.707909625837D+03 Exact polarizability: 57.474 2.259 38.071 0.000 0.001 27.082 Approx polarizability: 95.204 15.207 62.858 -0.001 0.003 40.810 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404148 0.002417066 0.000060530 2 8 -0.000527751 -0.001933347 -0.000024354 3 35 -0.000142295 -0.000423112 -0.000012948 4 1 0.000046226 0.000079029 -0.000001644 5 6 0.000129826 -0.000443056 -0.000021052 6 1 0.000042848 0.000156232 0.000111374 7 1 0.000046998 0.000147189 -0.000111906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417066 RMS 0.000707868 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. SCF Done: E(RB+HF-LYP) = -2724.95444287 A.U. after 9 cycles Convg = 0.2585D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90287 -61.86590 -56.38625 -56.38326 -56.38292 Alpha occ. eigenvalues -- -19.19793 -10.34631 -10.22842 -8.57808 -6.53070 Alpha occ. eigenvalues -- -6.52055 -6.51922 -2.64667 -2.64409 -2.64305 Alpha occ. eigenvalues -- -2.63495 -2.63492 -1.10361 -0.80264 -0.75021 Alpha occ. eigenvalues -- -0.56153 -0.48994 -0.47978 -0.47773 -0.41801 Alpha occ. eigenvalues -- -0.40597 -0.29765 -0.29299 -0.28339 Alpha virt. eigenvalues -- -0.04391 -0.01023 0.09290 0.13122 0.14335 Alpha virt. eigenvalues -- 0.22052 0.25210 0.28136 0.42906 0.44440 Alpha virt. eigenvalues -- 0.45689 0.46747 0.47293 0.49570 0.50688 Alpha virt. eigenvalues -- 0.54598 0.59241 0.64729 0.67637 0.68364 Alpha virt. eigenvalues -- 0.76322 0.79071 0.83393 0.86765 0.87808 Alpha virt. eigenvalues -- 0.92181 0.94449 0.99090 1.07392 1.30326 Alpha virt. eigenvalues -- 1.37438 1.53230 1.53572 1.56553 1.70954 Alpha virt. eigenvalues -- 1.78488 1.79294 1.82358 2.03423 2.03841 Alpha virt. eigenvalues -- 2.14167 2.27135 2.35349 2.51156 2.57818 Alpha virt. eigenvalues -- 2.81833 2.95019 3.91938 4.07048 4.34547 Alpha virt. eigenvalues -- 8.60771 72.72690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.509510 0.581032 0.250753 -0.023528 0.318206 -0.022205 2 O 0.581032 7.877420 -0.067440 0.002286 -0.060579 0.000990 3 Br 0.250753 -0.067440 35.083705 0.005315 -0.102006 0.002878 4 H -0.023528 0.002286 0.005315 0.518078 0.346903 -0.021862 5 C 0.318206 -0.060579 -0.102006 0.346903 5.283133 0.358486 6 H -0.022205 0.000990 0.002878 -0.021862 0.358486 0.503706 7 H -0.021706 0.000906 0.002690 -0.020506 0.361118 -0.022177 7 1 C -0.021706 2 O 0.000906 3 Br 0.002690 4 H -0.020506 5 C 0.361118 6 H -0.022177 7 H 0.485344 Mulliken atomic charges: 1 1 C 0.407938 2 O -0.334613 3 Br -0.175894 4 H 0.193314 5 C -0.505260 6 H 0.200184 7 H 0.214331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.407938 2 O -0.334613 3 Br -0.175894 4 H 0.000000 5 C 0.102569 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.155171 2 O -0.689014 3 Br -0.467806 4 H 0.011236 5 C -0.109453 6 H 0.044749 7 H 0.055118 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155171 2 O -0.689014 3 Br -0.467806 4 H 0.000000 5 C 0.001650 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.3050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5721 Y= -2.3559 Z= -0.1300 Tot= 2.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6694 YY= -37.0199 ZZ= -34.9597 XY= -3.8744 XZ= -0.0534 YZ= 0.0604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5470 YY= -1.8036 ZZ= 0.2566 XY= -3.8744 XZ= -0.0534 YZ= 0.0604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7634 YYY= -2.3454 ZZZ= -0.2199 XYY= -8.9715 XXY= -5.7611 XXZ= -0.2672 XZZ= -6.2515 YZZ= 0.2022 YYZ= -0.1993 XYZ= 0.0871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.3562 YYYY= -158.0170 ZZZZ= -41.6576 XXXY= -2.3398 XXXZ= -0.2508 YYYX= 0.4171 YYYZ= 0.2514 ZZZX= -0.0971 ZZZY= 0.1510 XXYY= -93.5241 XXZZ= -70.2474 YYZZ= -30.2854 XXYZ= 0.1616 YYXZ= -0.2157 ZZXY= 1.6866 N-N= 2.260951385192D+02 E-N=-6.943895874123D+03 KE= 2.707911521834D+03 Exact polarizability: 57.468 2.233 38.048 -0.021 -0.046 27.036 Approx polarizability: 95.162 15.097 62.752 -0.042 -0.059 40.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138332 0.000332239 -0.000234862 2 8 -0.000119539 -0.000212969 0.000360505 3 35 -0.000018524 -0.000090971 0.000263619 4 1 0.000022574 0.000006787 -0.000189915 5 6 -0.000101745 -0.000042304 -0.000092985 6 1 -0.000075180 -0.000034788 -0.000024264 7 1 0.000154081 0.000042005 -0.000082098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360505 RMS 0.000161762 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. 81 basis functions, 179 primitive gaussians, 81 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.0951385192 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 226.0951385192 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. SCF Done: E(RB+HF-LYP) = -2724.95444260 A.U. after 9 cycles Convg = 0.3069D-08 -V/T = 2.0063 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 81 NOA= 29 NOB= 29 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.19666011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.90287 -61.86590 -56.38625 -56.38326 -56.38292 Alpha occ. eigenvalues -- -19.19793 -10.34631 -10.22842 -8.57808 -6.53070 Alpha occ. eigenvalues -- -6.52055 -6.51922 -2.64667 -2.64409 -2.64305 Alpha occ. eigenvalues -- -2.63495 -2.63492 -1.10361 -0.80264 -0.75021 Alpha occ. eigenvalues -- -0.56153 -0.48994 -0.47978 -0.47773 -0.41801 Alpha occ. eigenvalues -- -0.40597 -0.29765 -0.29299 -0.28339 Alpha virt. eigenvalues -- -0.04391 -0.01023 0.09289 0.13122 0.14335 Alpha virt. eigenvalues -- 0.22052 0.25210 0.28136 0.42906 0.44439 Alpha virt. eigenvalues -- 0.45689 0.46747 0.47293 0.49570 0.50688 Alpha virt. eigenvalues -- 0.54598 0.59241 0.64729 0.67637 0.68364 Alpha virt. eigenvalues -- 0.76322 0.79071 0.83393 0.86765 0.87808 Alpha virt. eigenvalues -- 0.92181 0.94449 0.99090 1.07392 1.30326 Alpha virt. eigenvalues -- 1.37439 1.53230 1.53572 1.56553 1.70953 Alpha virt. eigenvalues -- 1.78488 1.79294 1.82358 2.03423 2.03840 Alpha virt. eigenvalues -- 2.14167 2.27135 2.35349 2.51156 2.57818 Alpha virt. eigenvalues -- 2.81833 2.95019 3.91938 4.07048 4.34547 Alpha virt. eigenvalues -- 8.60771 72.72690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.509522 0.581030 0.250753 -0.023528 0.318205 -0.021711 2 O 0.581030 7.877418 -0.067440 0.002285 -0.060580 0.000903 3 Br 0.250753 -0.067440 35.083702 0.005315 -0.102006 0.002688 4 H -0.023528 0.002285 0.005315 0.518074 0.346904 -0.020508 5 C 0.318205 -0.060580 -0.102006 0.346904 5.283134 0.361144 6 H -0.021711 0.000903 0.002688 -0.020508 0.361144 0.485306 7 H -0.022200 0.000992 0.002880 -0.021859 0.358459 -0.022177 7 1 C -0.022200 2 O 0.000992 3 Br 0.002880 4 H -0.021859 5 C 0.358459 6 H -0.022177 7 H 0.503747 Mulliken atomic charges: 1 1 C 0.407929 2 O -0.334609 3 Br -0.175892 4 H 0.193317 5 C -0.505259 6 H 0.214355 7 H 0.200159 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.407929 2 O -0.334609 3 Br -0.175892 4 H 0.000000 5 C 0.102572 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.155164 2 O -0.689011 3 Br -0.467805 4 H 0.011238 5 C -0.109452 6 H 0.055124 7 H 0.044741 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155164 2 O -0.689011 3 Br -0.467805 4 H 0.000000 5 C 0.001652 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 495.3050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5721 Y= -2.3559 Z= 0.1297 Tot= 2.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6694 YY= -37.0199 ZZ= -34.9597 XY= -3.8744 XZ= 0.0521 YZ= -0.0613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5470 YY= -1.8036 ZZ= 0.2566 XY= -3.8744 XZ= 0.0521 YZ= -0.0613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7633 YYY= -2.3453 ZZZ= 0.2210 XYY= -8.9715 XXY= -5.7611 XXZ= 0.2692 XZZ= -6.2515 YZZ= 0.2022 YYZ= 0.1999 XYZ= -0.0877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.3557 YYYY= -158.0171 ZZZZ= -41.6576 XXXY= -2.3398 XXXZ= 0.2516 YYYX= 0.4173 YYYZ= -0.2516 ZZZX= 0.0960 ZZZY= -0.1507 XXYY= -93.5241 XXZZ= -70.2474 YYZZ= -30.2854 XXYZ= -0.1630 YYXZ= 0.2149 ZZXY= 1.6867 N-N= 2.260951385192D+02 E-N=-6.943895874096D+03 KE= 2.707911522961D+03 Exact polarizability: 57.468 2.233 38.048 0.020 0.047 27.036 Approx polarizability: 95.162 15.097 62.752 0.040 0.064 40.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138179 0.000331956 0.000355983 2 8 -0.000119446 -0.000212717 -0.000408814 3 35 -0.000018498 -0.000090952 -0.000289605 4 1 0.000022497 0.000006752 0.000186601 5 6 -0.000101642 -0.000042137 0.000050361 6 1 0.000149896 0.000050944 0.000081762 7 1 -0.000070984 -0.000043845 0.000023713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408814 RMS 0.000177875 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= 1.3348223629D-04 Isotropic polarizability= 40.85 Bohr**3. 1 2 3 1 0.574698D+02 2 0.223095D+01 0.380491D+02 3 -0.271700D-03 0.735097D-03 0.270352D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.2559032814D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.1087150225D-03 Max difference in off-diagonal hyperpolarizabilities= 3.4690742542D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.383225D+02 K= 2 block: 1 2 1 -0.255440D+01 2 -0.148022D+02 -0.116034D+02 K= 3 block: 1 2 3 1 -0.466756D-02 2 0.433342D-02 -0.957818D-02 3 -0.107224D+02 -0.246668D+02 -0.668480D-02 Full mass-weighted force constant matrix: Low frequencies --- -9.2862 -0.0181 -0.0178 -0.0156 7.9403 13.6213 Low frequencies --- 149.8239 298.7145 333.9281 Diagonal vibrational polarizability: 20.8650532 1.8623695 0.7046841 Diagonal vibrational hyperpolarizability: 179.5946320 -17.9522792 -0.0013711 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 A A A Frequencies -- 149.8149 298.7137 333.9274 Red. masses -- 1.0441 3.3130 15.7841 Frc consts -- 0.0138 0.1742 1.0370 IR Inten -- 0.2715 5.4383 14.7155 Raman Activ -- 0.0226 2.7655 10.3869 Depolar (P) -- 0.7500 0.3973 0.3388 Depolar (U) -- 0.8571 0.5686 0.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.14 0.00 0.37 0.29 0.00 2 8 0.00 0.00 0.04 0.02 0.12 0.00 0.72 0.13 0.00 3 35 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.21 -0.09 0.00 4 1 0.00 0.00 -0.54 -0.28 -0.37 0.00 0.10 -0.14 0.00 5 6 0.00 0.00 -0.01 -0.35 -0.01 0.00 0.05 0.14 0.00 6 1 0.42 0.28 0.32 -0.55 0.08 -0.01 -0.13 0.23 0.00 7 1 -0.42 -0.28 0.32 -0.55 0.08 0.01 -0.13 0.23 0.00 4 5 6 A A A Frequencies -- 492.2509 569.3666 956.5016 Red. masses -- 3.1222 4.1327 2.9542 Frc consts -- 0.4457 0.7894 1.5924 IR Inten -- 1.3202 113.5362 68.8476 Raman Activ -- 0.8219 8.3813 2.7417 Depolar (P) -- 0.7500 0.2458 0.1591 Depolar (U) -- 0.8571 0.3947 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.40 0.32 0.01 0.00 -0.20 0.16 0.00 2 8 0.00 0.00 -0.15 -0.18 0.20 0.00 0.07 0.14 0.00 3 35 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.40 0.20 -0.78 0.00 -0.06 0.25 0.00 5 6 0.00 0.00 -0.02 0.11 -0.25 0.00 0.02 -0.27 0.00 6 1 0.34 -0.42 -0.19 -0.20 -0.11 -0.01 0.46 -0.41 0.06 7 1 -0.34 0.42 -0.19 -0.20 -0.11 0.01 0.46 -0.41 -0.06 7 8 9 A A A Frequencies -- 1050.7954 1114.9538 1409.4767 Red. masses -- 1.5594 1.8920 1.2442 Frc consts -- 1.0145 1.3858 1.4564 IR Inten -- 2.5700 147.1734 21.2640 Raman Activ -- 0.3694 0.8811 6.1860 Depolar (P) -- 0.7500 0.4680 0.7196 Depolar (U) -- 0.8571 0.6376 0.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.20 -0.06 0.00 0.02 -0.01 0.00 2 8 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.35 -0.30 0.77 0.00 0.04 -0.49 0.00 5 6 0.00 0.00 -0.16 -0.18 -0.02 0.00 -0.07 0.13 0.00 6 1 -0.25 0.57 0.15 0.32 -0.08 0.11 0.31 -0.46 -0.25 7 1 0.25 -0.57 0.15 0.32 -0.08 -0.11 0.31 -0.46 0.25 10 11 12 A A A Frequencies -- 1490.3819 1491.2816 1927.6695 Red. masses -- 1.0470 1.0458 12.0816 Frc consts -- 1.3702 1.3703 26.4509 IR Inten -- 11.1531 13.9994 338.9989 Raman Activ -- 12.5716 16.5493 11.5935 Depolar (P) -- 0.7483 0.7500 0.5931 Depolar (U) -- 0.8560 0.8571 0.7446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.02 0.22 0.75 0.00 2 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.20 -0.50 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.46 0.00 0.00 0.00 0.73 0.00 0.15 0.00 5 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.01 -0.06 0.00 6 1 -0.38 -0.34 -0.36 0.47 -0.09 0.06 0.04 -0.17 -0.09 7 1 -0.38 -0.34 0.36 -0.47 0.09 0.06 0.04 -0.17 0.09 13 14 15 A A A Frequencies -- 3073.5365 3149.5515 3170.6095 Red. masses -- 1.0328 1.1011 1.1068 Frc consts -- 5.7484 6.4356 6.5555 IR Inten -- 0.9862 0.1670 6.9414 Raman Activ -- 113.3309 47.7811 89.6464 Depolar (P) -- 0.0059 0.7500 0.6874 Depolar (U) -- 0.0116 0.8571 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.55 0.10 0.00 0.00 0.00 0.01 0.82 0.14 0.00 5 6 -0.02 0.04 0.00 0.00 0.00 0.09 -0.08 -0.04 0.00 6 1 -0.16 -0.30 0.48 0.19 0.38 -0.56 0.09 0.20 -0.32 7 1 -0.16 -0.30 -0.48 -0.19 -0.38 -0.56 0.09 0.20 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 121.93673 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 180.13469 611.66394 780.59950 X 0.99775 -0.06705 0.00000 Y 0.06705 0.99775 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48083 0.14160 0.11096 Rotational constants (GHZ): 10.01884 2.95054 2.31199 Zero-point vibrational energy 123686.9 (Joules/Mol) 29.56187 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.55 429.78 480.45 708.24 819.19 (Kelvin) 1376.19 1511.86 1604.17 2027.92 2144.32 2145.62 2773.48 4422.13 4531.50 4561.79 Zero-point correction= 0.047110 (Hartree/Particle) Thermal correction to Energy= 0.051910 Thermal correction to Enthalpy= 0.052854 Thermal correction to Gibbs Free Energy= 0.018133 Sum of electronic and zero-point Energies= -2724.907285 Sum of electronic and thermal Energies= -2724.902484 Sum of electronic and thermal Enthalpies= -2724.901540 Sum of electronic and thermal Free Energies= -2724.936262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.574 14.806 73.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.309 Rotational 0.889 2.981 25.956 Vibrational 30.797 8.844 6.813 Vibration 1 0.618 1.903 2.675 Vibration 2 0.692 1.676 1.424 Vibration 3 0.715 1.608 1.241 Vibration 4 0.848 1.267 0.678 Vibration 5 0.925 1.098 0.505 Q Log10(Q) Ln(Q) Total Bot 0.456621D-08 -8.340444 -19.204583 Total V=0 0.213076D+14 13.328534 30.690085 Vib (Bot) 0.821832D-21 -21.085217 -48.550506 Vib (Bot) 1 0.135354D+01 0.131470 0.302720 Vib (Bot) 2 0.637112D+00 -0.195784 -0.450809 Vib (Bot) 3 0.558185D+00 -0.253222 -0.583065 Vib (Bot) 4 0.336170D+00 -0.473441 -1.090138 Vib (Bot) 5 0.270479D+00 -0.567867 -1.307561 Vib (V=0) 0.383497D+01 0.583762 1.344161 Vib (V=0) 1 0.194293D+01 0.288458 0.664199 Vib (V=0) 2 0.130988D+01 0.117233 0.269939 Vib (V=0) 3 0.124938D+01 0.096695 0.222647 Vib (V=0) 4 0.110250D+01 0.042380 0.097583 Vib (V=0) 5 0.106847D+01 0.028763 0.066228 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529245D+08 7.723657 17.784377 Rotational 0.104982D+06 5.021116 11.561546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001997 0.000060561 0.000359525 2 8 0.000029788 -0.000024151 -0.000242743 3 35 -0.000019276 -0.000012995 -0.000090558 4 1 -0.000017650 -0.000001660 0.000015141 5 6 0.000079784 -0.000021307 -0.000083585 6 1 -0.000031675 0.000020736 0.000024472 7 1 -0.000038974 -0.000021184 0.000017749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359525 RMS 0.000102523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000061( 8) 0.000360( 15) 2 O 0.000030( 2) -0.000024( 9) -0.000243( 16) 3 Br -0.000019( 3) -0.000013( 10) -0.000091( 17) 4 H -0.000018( 4) -0.000002( 11) 0.000015( 18) 5 C 0.000080( 5) -0.000021( 12) -0.000084( 19) 6 H -0.000032( 6) 0.000021( 13) 0.000024( 20) 7 H -0.000039( 7) -0.000021( 14) 0.000018( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000359525 RMS 0.000102523 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. Eigenvalues --- 0.00114 0.01776 0.03127 0.05552 0.08748 Eigenvalues --- 0.10259 0.12139 0.13323 0.21866 0.22247 Eigenvalues --- 0.36276 0.66064 0.74234 0.84652 1.90097 Angle between quadratic step and forces= 67.85 degrees. Linear search not attempted -- first point. TrRot= -0.000059 -0.000111 -0.000166 -0.000020 0.000056 -0.000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.60774 0.00000 0.00000 -0.00013 -0.00013 -1.60787 Y1 -0.00052 0.00006 0.00000 0.00039 0.00035 -0.00017 Z1 1.15235 0.00036 0.00000 0.00065 0.00057 1.15292 X2 -1.60177 0.00003 0.00000 -0.00011 0.00002 -1.60176 Y2 -0.00005 -0.00002 0.00000 -0.00011 -0.00015 -0.00020 Z2 3.39175 -0.00024 0.00000 0.00033 0.00025 3.39200 X3 1.67128 -0.00002 0.00000 -0.00011 -0.00021 1.67107 Y3 0.00015 -0.00001 0.00000 -0.00009 -0.00027 -0.00012 Z3 -0.77595 -0.00009 0.00000 -0.00028 -0.00054 -0.77648 X4 -5.58018 -0.00002 0.00000 0.00000 -0.00003 -5.58021 Y4 -0.00001 0.00000 0.00000 -0.00030 -0.00018 -0.00019 Z4 0.47956 0.00002 0.00000 -0.00062 -0.00047 0.47909 X5 -3.82993 0.00008 0.00000 0.00036 0.00027 -3.82966 Y5 -0.00022 -0.00002 0.00000 0.00002 0.00006 -0.00016 Z5 -0.61623 -0.00008 0.00000 -0.00021 -0.00016 -0.61639 X6 -3.73705 -0.00003 0.00000 -0.00007 -0.00017 -3.73721 Y6 1.66651 0.00002 0.00000 0.00031 0.00035 1.66686 Z6 -1.83605 0.00002 0.00000 0.00016 0.00020 -1.83584 X7 -3.73744 -0.00004 0.00000 0.00048 0.00026 -3.73718 Y7 -1.66698 -0.00002 0.00000 -0.00019 -0.00015 -1.66713 Z7 -1.83604 0.00002 0.00000 0.00009 0.00014 -1.83590 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.462130D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Br1O1|PCUSER|14-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetyl bromide (CH3C=OBr)||0,1 |C,-0.85078119,-0.0002738989,0.6097973672|O,-0.8476217266,-0.000025473 2,1.794836053|Br,0.8844046716,0.0000800515,-0.4106143626|H,-2.95290278 15,-0.0000052544,0.2537718801|C,-2.0267119284,-0.0001171904,-0.3260928 603|H,-1.9775601502,0.8818809389,-0.9715936097|H,-1.9777680512,-0.8821 271659,-0.9715910467||Version=x86-Win32-G03RevB.04|State=1-A|HF=-2724. 9543945|RMSD=3.603e-009|RMSF=1.025e-004|Dipole=-0.9250489,-0.0001341,- 0.6212711|DipoleDeriv=1.741854,0.0001325,-0.4017628,0.0000164,0.156280 2,-0.0000209,-0.9700616,-0.0001724,1.5673037,-0.6166817,-0.0000294,0.0 921767,0.0001109,-0.2035436,-0.0001551,0.5718922,0.0001237,-1.2468772, -0.8992159,-0.0000658,0.3638766,-0.000208,-0.1463455,0.0001168,0.37870 99,0.0000384,-0.3577972,-0.0976516,0.0000001,0.0435659,0.0000279,0.099 6325,-0.0000049,0.0264759,-0.0000139,0.031722,-0.2170096,-0.0000251,-0 .1216714,0.0000928,0.0379264,0.0000968,-0.0304491,0.0000516,-0.1493291 ,0.0443308,-0.0464255,0.011907,-0.011259,0.0280477,0.054704,0.0117324, 0.0436726,0.0774984,0.0443739,0.0464131,0.0119079,0.0112189,0.0280023, -0.0547367,0.0117003,-0.0436999,0.0774794|Polar=53.0773202,0.0026296,2 7.0352036,-8.4254665,-0.0002679,42.4415604|PolarDeriv=-5.9935256,-0.00 11935,0.4150669,1.124566,0.000151,-2.1039355,-0.0036999,-1.3377646,-0. 003213,0.0012777,0.0776496,-0.0011827,7.1163071,0.000259,0.1218764,-2. 8064595,-0.001623,-5.7841214,-1.5705046,0.0002908,-0.2386057,4.0543997 ,-0.0000459,-0.1289568,0.0009695,-0.9600446,0.0010742,-0.0003471,3.689 2851,0.0012541,0.324528,0.0001814,0.2275544,-0.8879101,0.0008619,14.23 60587,16.6125421,0.0011206,0.9619024,-4.3216592,-0.0003542,1.7762101,0 .0015461,5.9409551,0.0016778,-0.0003636,-2.7855552,0.0001492,-3.798415 1,-0.0002264,-0.3318145,6.857321,0.0007592,-6.6463018,-9.5658897,0.000 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,0.00111396,0.00124386,0.00159625,0.02307962,0.01456234,-0.04984804,0. 00998309,0.00964829,-0.00029261,-0.00086456,-0.00004643,0.04932948,0.0 0081777,0.00236528,0.00063544,0.00029210,-0.00132664,0.00185143,-0.000 10660,0.00051452,0.00072186,0.00050943,0.00237097,0.00264671,0.0095801 3,-0.22354956,-0.13264597,0.00085855,-0.02113252,-0.01654114,-0.011951 39,0.24075795,0.00164836,-0.01737341,-0.01856133,-0.00388516,0.0025437 2,-0.00007887,0.00052249,0.00139131,0.00084097,-0.00101305,-0.01209967 ,-0.00871973,0.00924533,-0.13433351,-0.13716969,-0.00004122,0.01653990 ,0.01311122,-0.00647675,0.14333166,0.15057743||0.00000200,-0.00006056, -0.00035952,-0.00002979,0.00002415,0.00024274,0.00001928,0.00001299,0. 00009056,0.00001765,0.00000166,-0.00001514,-0.00007978,0.00002131,0.00 008359,0.00003167,-0.00002074,-0.00002447,0.00003897,0.00002118,-0.000 01775|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 10 minutes 31.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:53:18 2010.