Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2988. 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; -------- Iodoform -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53939 -0.00011 -0.00009 H 1.62244 -0.00009 -0.00002 Br -0.04625 1.85848 0.0002 Br -0.04615 -0.92928 -1.60991 Br -0.04642 -0.92918 1.60972 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 0.539391 -0.000110 -0.000087 2 1 0 1.622439 -0.000086 -0.000022 3 35 0 -0.046253 1.858483 0.000204 4 35 0 -0.046146 -0.929280 -1.609910 5 35 0 -0.046423 -0.929182 1.609722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083048 0.000000 3 Br 1.948678 2.497761 0.000000 4 Br 1.948780 2.497862 3.219330 0.000000 5 Br 1.948804 2.497919 3.218948 3.219633 0.000000 Stoichiometry CHBr3 Framework group C1[X(CHBr3)] Deg. of freedom 9 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 0.000160 -0.000061 0.539391 2 1 0 0.000182 -0.000019 1.622439 3 35 0 -0.541217 1.777932 -0.046269 4 35 0 1.810702 -0.420377 -0.046283 5 35 0 -1.269517 -1.357544 -0.046270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164045 1.2158152 0.6178960 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000302660145 -0.000116077794 1.019300649232 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 0.000302660145 -0.000116077794 1.019300649232 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 0.000302660145 -0.000116077794 1.019300649232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000302660145 -0.000116077794 1.019300649232 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000344603995 -0.000036414232 3.065964734882 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 0.000344603995 -0.000036414232 3.065964734882 0.1612777588D+00 0.1000000000D+01 Atom Br3 Shell 7 S 8 bf 18 - 18 -1.022752841679 3.359803914795 -0.087435931810 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 8 S 2 bf 19 - 19 -1.022752841679 3.359803914795 -0.087435931810 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br3 Shell 9 S 1 bf 20 - 20 -1.022752841679 3.359803914795 -0.087435931810 0.4771000000D+01 0.1000000000D+01 Atom Br3 Shell 10 S 1 bf 21 - 21 -1.022752841679 3.359803914795 -0.087435931810 0.2077000000D+01 0.1000000000D+01 Atom Br3 Shell 11 S 1 bf 22 - 22 -1.022752841679 3.359803914795 -0.087435931810 0.4211000000D+00 0.1000000000D+01 Atom Br3 Shell 12 S 1 bf 23 - 23 -1.022752841679 3.359803914795 -0.087435931810 0.1610000000D+00 0.1000000000D+01 Atom Br3 Shell 13 P 6 bf 24 - 26 -1.022752841679 3.359803914795 -0.087435931810 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 14 P 3 bf 27 - 29 -1.022752841679 3.359803914795 -0.087435931810 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br3 Shell 15 P 1 bf 30 - 32 -1.022752841679 3.359803914795 -0.087435931810 0.4650000000D+00 0.1000000000D+01 Atom Br3 Shell 16 P 1 bf 33 - 35 -1.022752841679 3.359803914795 -0.087435931810 0.1427000000D+00 0.1000000000D+01 Atom Br3 Shell 17 D 5 bf 36 - 41 -1.022752841679 3.359803914795 -0.087435931810 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 18 D 1 bf 42 - 47 -1.022752841679 3.359803914795 -0.087435931810 0.3380000000D+00 0.1000000000D+01 Atom Br4 Shell 19 S 8 bf 48 - 48 3.421731461260 -0.794397387032 -0.087462857084 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 20 S 2 bf 49 - 49 3.421731461260 -0.794397387032 -0.087462857084 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br4 Shell 21 S 1 bf 50 - 50 3.421731461260 -0.794397387032 -0.087462857084 0.4771000000D+01 0.1000000000D+01 Atom Br4 Shell 22 S 1 bf 51 - 51 3.421731461260 -0.794397387032 -0.087462857084 0.2077000000D+01 0.1000000000D+01 Atom Br4 Shell 23 S 1 bf 52 - 52 3.421731461260 -0.794397387032 -0.087462857084 0.4211000000D+00 0.1000000000D+01 Atom Br4 Shell 24 S 1 bf 53 - 53 3.421731461260 -0.794397387032 -0.087462857084 0.1610000000D+00 0.1000000000D+01 Atom Br4 Shell 25 P 6 bf 54 - 56 3.421731461260 -0.794397387032 -0.087462857084 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 26 P 3 bf 57 - 59 3.421731461260 -0.794397387032 -0.087462857084 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br4 Shell 27 P 1 bf 60 - 62 3.421731461260 -0.794397387032 -0.087462857084 0.4650000000D+00 0.1000000000D+01 Atom Br4 Shell 28 P 1 bf 63 - 65 3.421731461260 -0.794397387032 -0.087462857084 0.1427000000D+00 0.1000000000D+01 Atom Br4 Shell 29 D 5 bf 66 - 71 3.421731461260 -0.794397387032 -0.087462857084 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 30 D 1 bf 72 - 77 3.421731461260 -0.794397387032 -0.087462857084 0.3380000000D+00 0.1000000000D+01 Atom Br5 Shell 31 S 8 bf 78 - 78 -2.399040350006 -2.565385588306 -0.087437457685 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 32 S 2 bf 79 - 79 -2.399040350006 -2.565385588306 -0.087437457685 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br5 Shell 33 S 1 bf 80 - 80 -2.399040350006 -2.565385588306 -0.087437457685 0.4771000000D+01 0.1000000000D+01 Atom Br5 Shell 34 S 1 bf 81 - 81 -2.399040350006 -2.565385588306 -0.087437457685 0.2077000000D+01 0.1000000000D+01 Atom Br5 Shell 35 S 1 bf 82 - 82 -2.399040350006 -2.565385588306 -0.087437457685 0.4211000000D+00 0.1000000000D+01 Atom Br5 Shell 36 S 1 bf 83 - 83 -2.399040350006 -2.565385588306 -0.087437457685 0.1610000000D+00 0.1000000000D+01 Atom Br5 Shell 37 P 6 bf 84 - 86 -2.399040350006 -2.565385588306 -0.087437457685 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 38 P 3 bf 87 - 89 -2.399040350006 -2.565385588306 -0.087437457685 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br5 Shell 39 P 1 bf 90 - 92 -2.399040350006 -2.565385588306 -0.087437457685 0.4650000000D+00 0.1000000000D+01 Atom Br5 Shell 40 P 1 bf 93 - 95 -2.399040350006 -2.565385588306 -0.087437457685 0.1427000000D+00 0.1000000000D+01 Atom Br5 Shell 41 D 5 bf 96 - 101 -2.399040350006 -2.565385588306 -0.087437457685 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 42 D 1 bf 102 - 107 -2.399040350006 -2.565385588306 -0.087437457685 0.3380000000D+00 0.1000000000D+01 There are 107 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 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) (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) 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) = -7753.80641277 A.U. after 13 cycles Convg = 0.2174D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.15666356D+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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 98 with in-core refinement. Isotropic polarizability for W= 0.000000 60.61 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93113-482.93112-482.93100 -61.89400 -61.89398 Alpha occ. eigenvalues -- -61.89280 -56.41458 -56.41456 -56.41450 -56.41046 Alpha occ. eigenvalues -- -56.41030 -56.41029 -56.41023 -56.41021 -56.41014 Alpha occ. eigenvalues -- -10.35341 -8.60553 -8.60552 -8.60517 -6.56028 Alpha occ. eigenvalues -- -6.56026 -6.56026 -6.54595 -6.54593 -6.54592 Alpha occ. eigenvalues -- -6.54584 -6.54582 -6.54581 -2.67574 -2.67572 Alpha occ. eigenvalues -- -2.67571 -2.67174 -2.67172 -2.67171 -2.67164 Alpha occ. eigenvalues -- -2.67162 -2.67161 -2.66021 -2.66021 -2.66019 Alpha occ. eigenvalues -- -2.66019 -2.66019 -2.66018 -0.87796 -0.78126 Alpha occ. eigenvalues -- -0.78123 -0.64203 -0.48190 -0.43872 -0.43869 Alpha occ. eigenvalues -- -0.32209 -0.32207 -0.30262 -0.29729 -0.29727 Alpha occ. eigenvalues -- -0.28103 Alpha virt. eigenvalues -- -0.07350 -0.01227 -0.01224 0.08952 0.21366 Alpha virt. eigenvalues -- 0.26795 0.26799 0.36129 0.36132 0.36713 Alpha virt. eigenvalues -- 0.38456 0.38459 0.41861 0.43330 0.43331 Alpha virt. eigenvalues -- 0.44980 0.44983 0.45023 0.45522 0.47423 Alpha virt. eigenvalues -- 0.47423 0.47601 0.49410 0.53418 0.53422 Alpha virt. eigenvalues -- 0.60870 0.60875 0.70879 0.71455 0.78770 Alpha virt. eigenvalues -- 0.78774 0.85949 0.91860 0.91876 1.03523 Alpha virt. eigenvalues -- 1.36504 1.56411 1.56419 1.57648 1.72163 Alpha virt. eigenvalues -- 1.72166 2.02859 2.02867 2.16126 4.04428 Alpha virt. eigenvalues -- 8.55916 8.61493 8.61504 71.97113 73.56034 Alpha virt. eigenvalues -- 73.56219 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.93113-482.93112-482.93100 -61.89400 -61.89398 1 1 C 1S 0.00000 0.00000 0.00006 0.00000 0.00000 2 2S 0.00002 -0.00001 0.00023 0.00002 -0.00001 3 2PX -0.00031 -0.00003 0.00002 -0.00272 -0.00023 4 2PY 0.00003 -0.00031 -0.00002 0.00023 -0.00272 5 2PZ 0.00001 0.00000 0.00009 0.00001 0.00000 6 3S -0.00009 0.00005 -0.00108 -0.00008 0.00004 7 3PX 0.00058 0.00006 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0.00000 0.00000 0.00000 0.00000 0.00000 93 10PX 0.00000 -0.00182 -0.00045 -0.00070 0.00104 94 10PY 0.00000 0.00046 0.00002 0.00015 0.00002 95 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 97 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX 0.00000 0.00008 -0.00005 -0.00003 0.00005 103 12YY 0.00000 -0.00004 0.00000 0.00000 0.00000 104 12ZZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 105 12XY 0.00000 0.00007 0.00000 0.00000 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 12XZ 0.00358 77 12YZ 0.00000 0.00129 78 5 Br 1S 0.00000 0.00000 2.39688 79 2S 0.00000 0.00000 -0.50322 4.73104 80 3S 0.00000 0.00000 0.07132 -1.85421 1.97518 81 4S 0.00000 0.00000 0.06062 -1.78506 2.61097 82 5S 0.00000 0.00000 0.00410 -0.10334 0.05893 83 6S 0.00000 0.00000 0.00163 -0.04365 0.03580 84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 93 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 10PZ 0.00007 0.00005 0.00000 0.00000 0.00000 96 11XX 0.00000 0.00000 -0.00957 0.57921 -0.71018 97 11YY 0.00000 0.00000 -0.00957 0.57920 -0.71023 98 11ZZ 0.00000 0.00000 -0.00957 0.57909 -0.70977 99 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX 0.00000 0.00000 0.00000 0.00154 -0.00865 103 12YY 0.00000 0.00000 0.00000 0.00154 -0.00868 104 12ZZ 0.00000 0.00000 0.00000 0.00153 -0.00854 105 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4S 4.47541 82 5S 0.02562 1.01547 83 6S 0.04759 0.58083 0.56439 84 7PX 0.00000 0.00000 0.00000 2.30231 85 7PY 0.00000 0.00000 0.00000 0.00000 2.30171 86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PX 0.00000 0.00000 0.00000 -0.30761 0.00000 88 8PY 0.00000 0.00000 0.00000 0.00000 -0.30696 89 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PX 0.00000 0.00000 0.00000 0.00151 0.00000 91 9PY 0.00000 0.00000 0.00000 0.00000 0.00142 92 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PX 0.00000 0.00000 0.00000 0.00073 0.00000 94 10PY 0.00000 0.00000 0.00000 0.00000 0.00070 95 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11XX -1.21118 -0.10433 -0.05556 0.00000 0.00000 97 11YY -1.21108 -0.10491 -0.05453 0.00000 0.00000 98 11ZZ -1.21115 -0.10092 -0.06190 0.00000 0.00000 99 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX -0.04509 -0.01920 -0.03822 0.00000 0.00000 103 12YY -0.04525 -0.01818 -0.03881 0.00000 0.00000 104 12ZZ -0.04439 -0.02446 -0.03515 0.00000 0.00000 105 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 7PZ 2.30584 87 8PX 0.00000 2.44498 88 8PY 0.00000 0.00000 2.43952 89 8PZ -0.31141 0.00000 0.00000 2.47641 90 9PX 0.00000 -0.10934 0.00000 0.00000 0.64012 91 9PY 0.00000 0.00000 -0.10565 0.00000 0.00000 92 9PZ 0.00208 0.00000 0.00000 -0.13020 0.00000 93 10PX 0.00000 -0.03194 0.00000 0.00000 0.32188 94 10PY 0.00000 0.00000 -0.03059 0.00000 0.00000 95 10PZ 0.00087 0.00000 0.00000 -0.03989 0.00000 96 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 97 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9PY 0.62233 92 9PZ 0.00000 0.73750 93 10PX 0.00000 0.00000 0.38482 94 10PY 0.30745 0.00000 0.00000 0.36283 95 10PZ 0.00000 0.40608 0.00000 0.00000 0.51746 96 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 97 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 11XX 2.68843 97 11YY -0.09509 2.68843 98 11ZZ -0.09523 -0.09522 2.68842 99 11XY 0.00000 0.00000 0.00000 1.98280 100 11XZ 0.00000 0.00000 0.00000 0.00000 1.98268 101 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 12XX 0.04697 0.01142 0.01180 0.00000 0.00000 103 12YY 0.01150 0.04695 0.01183 0.00000 0.00000 104 12ZZ 0.01141 0.01136 0.04742 0.00000 0.00000 105 12XY 0.00000 0.00000 0.00000 0.00842 0.00000 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00830 107 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11YZ 1.98266 102 12XX 0.00000 0.06268 103 12YY 0.00000 0.01955 0.06380 104 12ZZ 0.00000 0.01892 0.01898 0.05859 105 12XY 0.00000 0.00000 0.00000 0.00000 0.00556 106 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12YZ 0.00833 0.00000 0.00000 0.00000 0.00000 106 107 106 12XZ 0.00235 107 12YZ 0.00000 0.00252 Gross orbital populations: 1 1 1 C 1S 1.99229 2 2S 0.71335 3 2PX 0.56394 4 2PY 0.56398 5 2PZ 0.75189 6 3S 0.67748 7 3PX 0.28038 8 3PY 0.28039 9 3PZ 0.33303 10 4XX 0.00072 11 4YY 0.00071 12 4ZZ 0.01355 13 4XY 0.01079 14 4XZ 0.00552 15 4YZ 0.00552 16 2 H 1S 0.52424 17 2S 0.21544 18 3 Br 1S 2.00261 19 2S 2.18352 20 3S 0.74311 21 4S 1.67129 22 5S 1.19873 23 6S 0.81292 24 7PX 1.99736 25 7PY 1.99659 26 7PZ 1.99740 27 8PX 1.99396 28 8PY 1.99130 29 8PZ 1.99400 30 9PX 1.03008 31 9PY 0.76509 32 9PZ 1.02862 33 10PX 0.86210 34 10PY 0.47491 35 10PZ 0.87475 36 11XX 1.05517 37 11YY 1.05503 38 11ZZ 1.05525 39 11XY 1.99065 40 11XZ 1.99095 41 11YZ 1.99063 42 12XX 0.05405 43 12YY 0.10367 44 12ZZ 0.05541 45 12XY 0.02169 46 12XZ 0.01090 47 12YZ 0.02049 48 4 Br 1S 2.00261 49 2S 2.18352 50 3S 0.74311 51 4S 1.67129 52 5S 1.19872 53 6S 0.81295 54 7PX 1.99655 55 7PY 1.99739 56 7PZ 1.99740 57 8PX 1.99119 58 8PY 1.99407 59 8PZ 1.99400 60 9PX 0.75428 61 9PY 1.04078 62 9PZ 1.02863 63 10PX 0.45924 64 10PY 0.87793 65 10PZ 0.87475 66 11XX 1.05503 67 11YY 1.05517 68 11ZZ 1.05524 69 11XY 1.99065 70 11XZ 1.99061 71 11YZ 1.99096 72 12XX 0.10624 73 12YY 0.05262 74 12ZZ 0.05540 75 12XY 0.02053 76 12XZ 0.02088 77 12YZ 0.01051 78 5 Br 1S 2.00261 79 2S 2.18352 80 3S 0.74311 81 4S 1.67129 82 5S 1.19871 83 6S 0.81303 84 7PX 1.99700 85 7PY 1.99694 86 7PZ 1.99740 87 8PX 1.99274 88 8PY 1.99252 89 8PZ 1.99400 90 9PX 0.90815 91 9PY 0.88695 92 9PZ 1.02862 93 10PX 0.68412 94 10PY 0.65302 95 10PZ 0.87478 96 11XX 1.05512 97 11YY 1.05511 98 11ZZ 1.05525 99 11XY 1.99062 100 11XZ 1.99080 101 11YZ 1.99078 102 12XX 0.07345 103 12YY 0.07744 104 12ZZ 0.05537 105 12XY 0.02847 106 12XZ 0.01531 107 12YZ 0.01608 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103116 0.358875 0.243836 0.243882 0.243836 2 H 0.358875 0.511784 -0.043661 -0.043662 -0.043654 3 Br 0.243836 -0.043661 34.938520 -0.058203 -0.058277 4 Br 0.243882 -0.043662 -0.058203 34.938469 -0.058216 5 Br 0.243836 -0.043654 -0.058277 -0.058216 34.938598 Mulliken atomic charges: 1 1 C -0.193545 2 H 0.260317 3 Br -0.022215 4 Br -0.022270 5 Br -0.022287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066772 2 H 0.000000 3 Br -0.022215 4 Br -0.022270 5 Br -0.022287 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872578 2 H -0.064183 3 Br -0.269413 4 Br -0.269569 5 Br -0.269414 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808395 2 H 0.000000 3 Br -0.269413 4 Br -0.269569 5 Br -0.269414 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 0.9537 Tot= 0.9537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7341 YY= -59.7367 ZZ= -58.6938 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3459 YY= -0.3485 ZZ= 0.6944 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5580 YYY= 4.5400 ZZZ= -0.2048 XYY= -5.5593 XXY= -4.5371 XXZ= -5.4460 XZZ= 0.0002 YZZ= 0.0006 YYZ= -5.4446 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.2952 YYYY= -591.0683 ZZZZ= -79.8863 XXXY= 0.0027 XXXZ= -4.7358 YYYX= -0.0085 YYYZ= -3.8652 ZZZX= 0.0012 ZZZY= 0.0009 XXYY= -197.0573 XXZZ= -119.6606 YYZZ= -119.6150 XXYZ= 3.8664 YYXZ= 4.7374 ZZXY= -0.0005 N-N= 8.003333437943D+02 E-N=-2.009006525482D+04 KE= 7.706442267671D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.93113 583.64843 2 (A)--O -482.93112 583.64864 3 (A)--O -482.93100 583.61134 4 (A)--O -61.89400 119.57122 5 (A)--O -61.89398 119.57113 6 (A)--O -61.89280 119.64450 7 (A)--O -56.41458 117.12329 8 (A)--O -56.41456 117.12326 9 (A)--O -56.41450 117.12632 10 (A)--O -56.41046 117.13952 11 (A)--O -56.41030 117.14590 12 (A)--O -56.41029 117.14593 13 (A)--O -56.41023 117.14895 14 (A)--O -56.41021 117.14901 15 (A)--O -56.41014 117.15186 16 (A)--O -10.35341 15.89243 17 (A)--O -8.60553 27.61764 18 (A)--O -8.60552 27.61762 19 (A)--O -8.60517 27.62867 20 (A)--O -6.56028 26.12745 21 (A)--O -6.56026 26.12745 22 (A)--O -6.56026 26.12736 23 (A)--O -6.54595 26.14788 24 (A)--O -6.54593 26.14923 25 (A)--O -6.54592 26.15013 26 (A)--O -6.54584 26.14985 27 (A)--O -6.54582 26.14973 28 (A)--O -6.54581 26.15121 29 (A)--O -2.67574 21.38385 30 (A)--O -2.67572 21.38494 31 (A)--O -2.67571 21.38534 32 (A)--O -2.67174 21.39621 33 (A)--O -2.67172 21.39646 34 (A)--O -2.67171 21.39530 35 (A)--O -2.67164 21.39574 36 (A)--O -2.67162 21.39598 37 (A)--O -2.67161 21.39654 38 (A)--O -2.66021 21.40493 39 (A)--O -2.66021 21.40491 40 (A)--O -2.66019 21.40497 41 (A)--O -2.66019 21.40479 42 (A)--O -2.66019 21.40502 43 (A)--O -2.66018 21.40507 44 (A)--O -0.87796 2.60264 45 (A)--O -0.78126 3.80017 46 (A)--O -0.78123 3.80036 47 (A)--O -0.64203 2.71785 48 (A)--O -0.48190 1.69932 49 (A)--O -0.43872 2.21836 50 (A)--O -0.43869 2.21826 51 (A)--O -0.32209 2.42222 52 (A)--O -0.32207 2.42235 53 (A)--O -0.30262 2.40466 54 (A)--O -0.29729 2.61357 55 (A)--O -0.29727 2.61370 56 (A)--O -0.28103 2.74169 57 (A)--V -0.07350 2.68070 58 (A)--V -0.01227 2.37702 59 (A)--V -0.01224 2.37698 60 (A)--V 0.08952 1.02641 61 (A)--V 0.21366 1.62233 62 (A)--V 0.26795 1.70233 63 (A)--V 0.26799 1.70246 64 (A)--V 0.36129 2.20766 65 (A)--V 0.36132 2.20803 66 (A)--V 0.36713 2.05343 67 (A)--V 0.38456 2.01735 68 (A)--V 0.38459 2.01731 69 (A)--V 0.41861 2.38000 70 (A)--V 0.43330 2.40385 71 (A)--V 0.43331 2.40396 72 (A)--V 0.44980 2.50214 73 (A)--V 0.44983 2.50323 74 (A)--V 0.45023 3.18389 75 (A)--V 0.45522 2.52253 76 (A)--V 0.47423 3.14360 77 (A)--V 0.47423 3.14340 78 (A)--V 0.47601 2.19986 79 (A)--V 0.49410 3.11348 80 (A)--V 0.53418 3.04973 81 (A)--V 0.53422 3.04934 82 (A)--V 0.60870 2.99338 83 (A)--V 0.60875 2.99319 84 (A)--V 0.70879 2.83491 85 (A)--V 0.71455 3.19452 86 (A)--V 0.78770 2.33256 87 (A)--V 0.78774 2.33267 88 (A)--V 0.85949 2.73471 89 (A)--V 0.91860 3.35910 90 (A)--V 0.91876 3.35918 91 (A)--V 1.03523 2.65890 92 (A)--V 1.36504 3.14619 93 (A)--V 1.56411 6.41658 94 (A)--V 1.56419 6.41658 95 (A)--V 1.57648 5.98138 96 (A)--V 1.72163 3.09036 97 (A)--V 1.72166 3.09040 98 (A)--V 2.02859 3.65851 99 (A)--V 2.02867 3.65864 100 (A)--V 2.16126 3.77634 101 (A)--V 4.04428 10.18152 102 (A)--V 8.55916 33.14871 103 (A)--V 8.61493 33.38439 104 (A)--V 8.61504 33.38472 105 (A)--V 71.97113 332.70820 106 (A)--V 73.56034 339.01527 107 (A)--V 73.56219 339.02207 Total kinetic energy from orbitals= 7.706442267671D+03 Exact polarizability: 70.490 -0.001 70.473 0.000 -0.001 40.876 Approx polarizability: 113.530 0.000 113.495 0.002 0.000 68.689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086756 -0.000051904 -0.000018760 2 1 -0.000084764 -0.000015819 0.000006750 3 35 0.000003576 0.000020667 -0.000004823 4 35 -0.000007305 0.000058454 0.000012357 5 35 0.000001737 -0.000011397 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086756 RMS 0.000038551 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000087( 1) -0.000052( 6) -0.000019( 11) 2 H -0.000085( 2) -0.000016( 7) 0.000007( 12) 3 Br 0.000004( 3) 0.000021( 8) -0.000005( 13) 4 Br -0.000007( 4) 0.000058( 9) 0.000012( 14) 5 Br 0.000002( 5) -0.000011( 10) 0.000004( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000086756 RMS 0.000038551 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80653830 A.U. after 9 cycles Convg = 0.4121D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.16113336D+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. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93367-482.93032-482.92930 -61.89628 -61.89293 Alpha occ. eigenvalues -- -61.89160 -56.41712 -56.41379 -56.41295 -56.41288 Alpha occ. eigenvalues -- -56.41274 -56.40952 -56.40945 -56.40848 -56.40841 Alpha occ. eigenvalues -- -10.35341 -8.60805 -8.60463 -8.60357 -6.56278 Alpha occ. eigenvalues -- -6.55952 -6.55853 -6.54863 -6.54853 -6.54513 Alpha occ. eigenvalues -- -6.54501 -6.54407 -6.54394 -2.67826 -2.67497 Alpha occ. eigenvalues -- -2.67431 -2.67422 -2.67396 -2.67096 -2.67085 Alpha occ. eigenvalues -- -2.66994 -2.66983 -2.66294 -2.66293 -2.65938 Alpha occ. eigenvalues -- -2.65938 -2.65830 -2.65829 -0.87799 -0.78265 Alpha occ. eigenvalues -- -0.77985 -0.64203 -0.48193 -0.43960 -0.43782 Alpha occ. eigenvalues -- -0.32279 -0.32172 -0.30304 -0.29768 -0.29629 Alpha occ. eigenvalues -- -0.28088 Alpha virt. eigenvalues -- -0.07355 -0.01312 -0.01135 0.08951 0.21351 Alpha virt. eigenvalues -- 0.26675 0.26926 0.36079 0.36153 0.36728 Alpha virt. eigenvalues -- 0.38447 0.38454 0.41857 0.43239 0.43391 Alpha virt. eigenvalues -- 0.44941 0.44974 0.45059 0.45535 0.47351 Alpha virt. eigenvalues -- 0.47492 0.47627 0.49434 0.53337 0.53516 Alpha virt. eigenvalues -- 0.60794 0.60950 0.70879 0.71458 0.78757 Alpha virt. eigenvalues -- 0.78787 0.85948 0.91786 0.91953 1.03523 Alpha virt. eigenvalues -- 1.36504 1.56201 1.56590 1.57687 1.72163 Alpha virt. eigenvalues -- 1.72165 2.02831 2.02895 2.16125 4.04428 Alpha virt. eigenvalues -- 8.55907 8.61354 8.61650 71.97112 73.55891 Alpha virt. eigenvalues -- 73.56361 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103352 0.358875 0.245076 0.239512 0.246768 2 H 0.358875 0.511788 -0.043579 -0.043959 -0.043451 3 Br 0.245076 -0.043579 34.932321 -0.058224 -0.058252 4 Br 0.239512 -0.043959 -0.058224 34.959445 -0.058232 5 Br 0.246768 -0.043451 -0.058252 -0.058232 34.924026 Mulliken atomic charges: 1 1 C -0.193583 2 H 0.260326 3 Br -0.017342 4 Br -0.038542 5 Br -0.010859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066743 2 H 0.000000 3 Br -0.017342 4 Br -0.038542 5 Br -0.010859 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872892 2 H -0.064151 3 Br -0.263223 4 Br -0.290715 5 Br -0.254803 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808740 2 H 0.000000 3 Br -0.263223 4 Br -0.290715 5 Br -0.254803 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3381 Y= 0.0000 Z= 0.9537 Tot= 1.0119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8782 YY= -59.5943 ZZ= -58.6939 XY= 0.1159 XZ= 0.0112 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4894 YY= -0.2055 ZZ= 0.6949 XY= 0.1159 XZ= 0.0112 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5094 YYY= 4.5398 ZZZ= -0.2047 XYY= -6.2404 XXY= -4.5359 XXZ= -5.4276 XZZ= -0.2180 YZZ= 0.0006 YYZ= -5.4621 XYZ= -0.0146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.4675 YYYY= -590.0337 ZZZZ= -79.8865 XXXY= 1.1087 XXXZ= -4.6392 YYYX= 0.1882 YYYZ= -3.8652 ZZZX= 0.0046 ZZZY= 0.0009 XXYY= -196.5051 XXZZ= -119.7551 YYZZ= -119.5224 XXYZ= 3.8657 YYXZ= 4.7688 ZZXY= 0.0755 N-N= 8.003333437943D+02 E-N=-2.009006446954D+04 KE= 7.706442199123D+03 Exact polarizability: 70.491 0.004 70.479 -0.010 0.000 40.875 Approx polarizability: 113.430 0.104 113.632 0.038 0.000 68.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002393378 -0.000038964 0.000092015 2 1 0.000230348 -0.000017807 -0.000083198 3 35 0.000296157 -0.000257634 0.000070441 4 35 0.001194694 -0.000175840 -0.000239501 5 35 0.000672179 0.000490245 0.000160243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393378 RMS 0.000738963 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80653896 A.U. after 9 cycles Convg = 0.3988D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.16026393D+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. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93288-482.93184-482.92856 -61.89556 -61.89430 Alpha occ. eigenvalues -- -61.89095 -56.41634 -56.41530 -56.41216 -56.41208 Alpha occ. eigenvalues -- -56.41200 -56.41107 -56.41100 -56.40773 -56.40766 Alpha occ. eigenvalues -- -10.35341 -8.60725 -8.60617 -8.60282 -6.56201 Alpha occ. eigenvalues -- -6.56101 -6.55781 -6.54781 -6.54771 -6.54673 Alpha occ. eigenvalues -- -6.54662 -6.54330 -6.54316 -2.67749 -2.67647 Alpha occ. eigenvalues -- -2.67352 -2.67343 -2.67323 -2.67249 -2.67238 Alpha occ. eigenvalues -- -2.66920 -2.66909 -2.66211 -2.66210 -2.66100 Alpha occ. eigenvalues -- -2.66100 -2.65751 -2.65750 -0.87799 -0.78263 Alpha occ. eigenvalues -- -0.77986 -0.64203 -0.48192 -0.43960 -0.43782 Alpha occ. eigenvalues -- -0.32280 -0.32167 -0.30301 -0.29812 -0.29591 Alpha occ. eigenvalues -- -0.28088 Alpha virt. eigenvalues -- -0.07355 -0.01318 -0.01129 0.08951 0.21351 Alpha virt. eigenvalues -- 0.26665 0.26935 0.36098 0.36132 0.36729 Alpha virt. eigenvalues -- 0.38448 0.38454 0.41857 0.43260 0.43367 Alpha virt. eigenvalues -- 0.44927 0.44996 0.45065 0.45523 0.47370 Alpha virt. eigenvalues -- 0.47478 0.47620 0.49436 0.53338 0.53515 Alpha virt. eigenvalues -- 0.60795 0.60950 0.70879 0.71458 0.78754 Alpha virt. eigenvalues -- 0.78790 0.85948 0.91788 0.91950 1.03523 Alpha virt. eigenvalues -- 1.36504 1.56234 1.56549 1.57695 1.72162 Alpha virt. eigenvalues -- 1.72167 2.02836 2.02890 2.16125 4.04428 Alpha virt. eigenvalues -- 8.55907 8.61356 8.61647 71.97112 73.56020 Alpha virt. eigenvalues -- 73.56232 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103349 0.358875 0.242521 0.248059 0.240776 2 H 0.358875 0.511787 -0.043757 -0.043365 -0.043867 3 Br 0.242521 -0.043757 34.944806 -0.058192 -0.058298 4 Br 0.248059 -0.043365 -0.058192 34.917688 -0.058219 5 Br 0.240776 -0.043867 -0.058298 -0.058219 34.953305 Mulliken atomic charges: 1 1 C -0.193580 2 H 0.260327 3 Br -0.027080 4 Br -0.005970 5 Br -0.033698 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066748 2 H 0.000000 3 Br -0.027080 4 Br -0.005970 5 Br -0.033698 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872883 2 H -0.064150 3 Br -0.275762 4 Br -0.248730 5 Br -0.284240 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808733 2 H 0.000000 3 Br -0.275762 4 Br -0.248730 5 Br -0.284240 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3390 Y= 0.0000 Z= 0.9537 Tot= 1.0122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5928 YY= -59.8797 ZZ= -58.6939 XY= -0.1170 XZ= -0.0097 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2040 YY= -0.4909 ZZ= 0.6949 XY= -0.1170 XZ= -0.0097 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6023 YYY= 4.5398 ZZZ= -0.2047 XYY= -4.8765 XXY= -4.5358 XXZ= -5.4630 XZZ= 0.2184 YZZ= 0.0006 YYZ= -5.4268 XYZ= 0.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.1622 YYYY= -592.1126 ZZZZ= -79.8865 XXXY= -1.1020 XXXZ= -4.8302 YYYX= -0.2066 YYYZ= -3.8652 ZZZX= -0.0021 ZZZY= 0.0009 XXYY= -197.6173 XXZZ= -119.5690 YYZZ= -119.7085 XXYZ= 3.8658 YYXZ= 4.7052 ZZXY= -0.0764 N-N= 8.003333437943D+02 E-N=-2.009006448089D+04 KE= 7.706442197294D+03 Exact polarizability: 70.504 -0.006 70.466 0.012 0.000 40.875 Approx polarizability: 113.685 -0.104 113.377 -0.034 0.000 68.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002448166 -0.000040112 0.000092343 2 1 -0.000232158 -0.000017963 -0.000083942 3 35 -0.000316174 0.000311056 -0.000066376 4 35 -0.001181059 0.000274680 0.000219050 5 35 -0.000718775 -0.000527660 -0.000161075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448166 RMS 0.000757425 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80653856 A.U. after 9 cycles Convg = 0.4353D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.16107349D+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. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93359-482.93051-482.92917 -61.89621 -61.89310 Alpha occ. eigenvalues -- -61.89150 -56.41704 -56.41398 -56.41288 -56.41280 Alpha occ. eigenvalues -- -56.41263 -56.40972 -56.40965 -56.40836 -56.40829 Alpha occ. eigenvalues -- -10.35341 -8.60797 -8.60483 -8.60344 -6.56271 Alpha occ. eigenvalues -- -6.55971 -6.55841 -6.54856 -6.54846 -6.54534 Alpha occ. eigenvalues -- -6.54522 -6.54394 -6.54381 -2.67820 -2.67515 Alpha occ. eigenvalues -- -2.67424 -2.67415 -2.67384 -2.67115 -2.67105 Alpha occ. eigenvalues -- -2.66981 -2.66971 -2.66287 -2.66286 -2.65959 Alpha occ. eigenvalues -- -2.65958 -2.65817 -2.65816 -0.87799 -0.78263 Alpha occ. eigenvalues -- -0.77987 -0.64203 -0.48193 -0.43958 -0.43784 Alpha occ. eigenvalues -- -0.32280 -0.32170 -0.30303 -0.29772 -0.29625 Alpha occ. eigenvalues -- -0.28089 Alpha virt. eigenvalues -- -0.07355 -0.01313 -0.01134 0.08951 0.21351 Alpha virt. eigenvalues -- 0.26676 0.26924 0.36083 0.36149 0.36728 Alpha virt. eigenvalues -- 0.38444 0.38457 0.41857 0.43241 0.43389 Alpha virt. eigenvalues -- 0.44939 0.44977 0.45059 0.45534 0.47353 Alpha virt. eigenvalues -- 0.47491 0.47626 0.49434 0.53339 0.53514 Alpha virt. eigenvalues -- 0.60797 0.60947 0.70879 0.71458 0.78754 Alpha virt. eigenvalues -- 0.78790 0.85948 0.91796 0.91943 1.03523 Alpha virt. eigenvalues -- 1.36504 1.56209 1.56580 1.57688 1.72162 Alpha virt. eigenvalues -- 1.72167 2.02837 2.02889 2.16125 4.04428 Alpha virt. eigenvalues -- 8.55907 8.61361 8.61643 71.97112 73.56006 Alpha virt. eigenvalues -- 73.56246 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103349 0.358875 0.239547 0.244839 0.246970 2 H 0.358875 0.511787 -0.043952 -0.043601 -0.043436 3 Br 0.239547 -0.043952 34.959114 -0.058224 -0.058292 4 Br 0.244839 -0.043601 -0.058224 34.933665 -0.058192 5 Br 0.246970 -0.043436 -0.058292 -0.058192 34.923017 Mulliken atomic charges: 1 1 C -0.193580 2 H 0.260326 3 Br -0.038192 4 Br -0.018487 5 Br -0.010067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066746 2 H 0.000000 3 Br -0.038192 4 Br -0.018487 5 Br -0.010067 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872873 2 H -0.064151 3 Br -0.290176 4 Br -0.264755 5 Br -0.253790 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808721 2 H 0.000000 3 Br -0.290176 4 Br -0.264755 5 Br -0.253790 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3384 Z= 0.9537 Tot= 1.0120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6180 YY= -59.8544 ZZ= -58.6939 XY= 0.1421 XZ= 0.0008 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2292 YY= -0.4656 ZZ= 0.6949 XY= 0.1421 XZ= 0.0008 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5578 YYY= 2.4929 ZZZ= -0.2047 XYY= -5.5578 XXY= -5.2184 XXZ= -5.4603 XZZ= 0.0002 YZZ= -0.2176 YYZ= -5.4295 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.4511 YYYY= -592.8430 ZZZZ= -79.8865 XXXY= 0.2438 XXXZ= -4.7357 YYYX= 1.3459 YYYZ= -3.7689 ZZZX= 0.0012 ZZZY= 0.0043 XXYY= -196.6075 XXZZ= -119.5852 YYZZ= -119.6922 XXYZ= 3.8979 YYXZ= 4.7366 ZZXY= 0.0925 N-N= 8.003333437943D+02 E-N=-2.009006448405D+04 KE= 7.706442198586D+03 Exact polarizability: 70.495 0.005 70.474 0.001 -0.011 40.875 Approx polarizability: 113.643 0.128 113.418 0.002 0.036 68.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039439 -0.002468536 0.000092030 2 1 -0.000002743 0.000214736 -0.000083257 3 35 -0.000289746 0.001208978 -0.000224506 4 35 -0.000248581 0.000317694 0.000044323 5 35 0.000501631 0.000727129 0.000171409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468536 RMS 0.000762764 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80653864 A.U. after 9 cycles Convg = 0.4232D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.16141820D+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. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93301-482.93170-482.92858 -61.89567 -61.89418 Alpha occ. eigenvalues -- -61.89096 -56.41646 -56.41516 -56.41228 -56.41220 Alpha occ. eigenvalues -- -56.41203 -56.41092 -56.41086 -56.40775 -56.40768 Alpha occ. eigenvalues -- -10.35341 -8.60738 -8.60603 -8.60284 -6.56214 Alpha occ. eigenvalues -- -6.56086 -6.55783 -6.54794 -6.54784 -6.54658 Alpha occ. eigenvalues -- -6.54646 -6.54332 -6.54319 -2.67761 -2.67632 Alpha occ. eigenvalues -- -2.67365 -2.67356 -2.67326 -2.67234 -2.67224 Alpha occ. eigenvalues -- -2.66922 -2.66910 -2.66224 -2.66223 -2.66085 Alpha occ. eigenvalues -- -2.66084 -2.65753 -2.65753 -0.87799 -0.78265 Alpha occ. eigenvalues -- -0.77985 -0.64203 -0.48192 -0.43961 -0.43781 Alpha occ. eigenvalues -- -0.32279 -0.32169 -0.30301 -0.29811 -0.29592 Alpha occ. eigenvalues -- -0.28088 Alpha virt. eigenvalues -- -0.07355 -0.01317 -0.01130 0.08951 0.21351 Alpha virt. eigenvalues -- 0.26663 0.26936 0.36095 0.36135 0.36729 Alpha virt. eigenvalues -- 0.38448 0.38454 0.41857 0.43257 0.43370 Alpha virt. eigenvalues -- 0.44925 0.44995 0.45065 0.45524 0.47369 Alpha virt. eigenvalues -- 0.47479 0.47620 0.49436 0.53335 0.53518 Alpha virt. eigenvalues -- 0.60791 0.60953 0.70879 0.71458 0.78757 Alpha virt. eigenvalues -- 0.78787 0.85948 0.91779 0.91960 1.03523 Alpha virt. eigenvalues -- 1.36504 1.56226 1.56557 1.57695 1.72163 Alpha virt. eigenvalues -- 1.72165 2.02830 2.02896 2.16125 4.04428 Alpha virt. eigenvalues -- 8.55907 8.61349 8.61654 71.97112 73.55898 Alpha virt. eigenvalues -- 73.56354 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103352 0.358875 0.247935 0.242856 0.240565 2 H 0.358875 0.511787 -0.043370 -0.043739 -0.043881 3 Br 0.247935 -0.043370 34.918116 -0.058190 -0.058282 4 Br 0.242856 -0.043739 -0.058190 34.943357 -0.058236 5 Br 0.240565 -0.043881 -0.058282 -0.058236 34.954322 Mulliken atomic charges: 1 1 C -0.193583 2 H 0.260327 3 Br -0.006209 4 Br -0.026048 5 Br -0.034488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066744 2 H 0.000000 3 Br -0.006209 4 Br -0.026048 5 Br -0.034488 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872901 2 H -0.064150 3 Br -0.248976 4 Br -0.274510 5 Br -0.285266 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.808751 2 H 0.000000 3 Br -0.248976 4 Br -0.274510 5 Br -0.285266 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3386 Z= 0.9537 Tot= 1.0120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8509 YY= -59.6216 ZZ= -58.6939 XY= -0.1432 XZ= 0.0008 YZ= -0.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4621 YY= -0.2328 ZZ= 0.6949 XY= -0.1432 XZ= 0.0008 YZ= -0.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5578 YYY= 6.5835 ZZZ= -0.2047 XYY= -5.5578 XXY= -3.8544 XXZ= -5.4314 XZZ= 0.0002 YZZ= 0.2187 YYZ= -5.4583 XYZ= 0.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.1486 YYYY= -589.3321 ZZZZ= -79.8865 XXXY= -0.2397 XXXZ= -4.7357 YYYX= -1.3616 YYYZ= -3.9597 ZZZX= 0.0012 ZZZY= -0.0024 XXYY= -197.5154 XXZZ= -119.7371 YYZZ= -119.5405 XXYZ= 3.8342 YYXZ= 4.7366 ZZXY= -0.0935 N-N= 8.003333437943D+02 E-N=-2.009006446657D+04 KE= 7.706442197842D+03 Exact polarizability: 70.485 -0.007 70.485 0.001 0.011 40.875 Approx polarizability: 113.435 -0.128 113.627 0.002 -0.036 68.690 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038029 0.002370961 0.000092321 2 1 -0.000002893 -0.000247383 -0.000083885 3 35 0.000279656 -0.001097166 0.000225924 4 35 0.000201668 -0.000226323 -0.000061906 5 35 -0.000516460 -0.000800089 -0.000172454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370961 RMS 0.000733259 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80577673 A.U. after 8 cycles Convg = 0.7001D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.15666301D+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. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93125-482.93123-482.93111 -61.89410 -61.89409 Alpha occ. eigenvalues -- -61.89291 -56.41469 -56.41467 -56.41461 -56.41056 Alpha occ. eigenvalues -- -56.41040 -56.41039 -56.41033 -56.41032 -56.41024 Alpha occ. eigenvalues -- -10.35404 -8.60563 -8.60562 -8.60527 -6.56040 Alpha occ. eigenvalues -- -6.56038 -6.56037 -6.54604 -6.54602 -6.54601 Alpha occ. eigenvalues -- -6.54593 -6.54591 -6.54590 -2.67585 -2.67583 Alpha occ. eigenvalues -- -2.67582 -2.67184 -2.67182 -2.67182 -2.67175 Alpha occ. eigenvalues -- -2.67173 -2.67172 -2.66030 -2.66029 -2.66028 Alpha occ. eigenvalues -- -2.66027 -2.66027 -2.66027 -0.87832 -0.78138 Alpha occ. eigenvalues -- -0.78135 -0.64276 -0.48269 -0.43889 -0.43886 Alpha occ. eigenvalues -- -0.32203 -0.32201 -0.30265 -0.29749 -0.29747 Alpha occ. eigenvalues -- -0.28107 Alpha virt. eigenvalues -- -0.07360 -0.01242 -0.01240 0.08577 0.21371 Alpha virt. eigenvalues -- 0.26777 0.26782 0.36158 0.36161 0.36663 Alpha virt. eigenvalues -- 0.38437 0.38440 0.41915 0.43322 0.43323 Alpha virt. eigenvalues -- 0.44962 0.44964 0.45019 0.45547 0.47440 Alpha virt. eigenvalues -- 0.47441 0.47576 0.49363 0.53416 0.53419 Alpha virt. eigenvalues -- 0.60892 0.60897 0.70841 0.71460 0.78671 Alpha virt. eigenvalues -- 0.78675 0.85681 0.91838 0.91855 1.03492 Alpha virt. eigenvalues -- 1.36425 1.56413 1.56422 1.57639 1.72103 Alpha virt. eigenvalues -- 1.72106 2.02800 2.02808 2.16035 4.04357 Alpha virt. eigenvalues -- 8.55910 8.61486 8.61497 71.97110 73.56029 Alpha virt. eigenvalues -- 73.56214 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.103648 0.357889 0.244178 0.244225 0.244178 2 H 0.357889 0.522695 -0.044347 -0.044348 -0.044341 3 Br 0.244178 -0.044347 34.935952 -0.058154 -0.058227 4 Br 0.244225 -0.044348 -0.058154 34.935901 -0.058166 5 Br 0.244178 -0.044341 -0.058227 -0.058166 34.936030 Mulliken atomic charges: 1 1 C -0.194118 2 H 0.252452 3 Br -0.019402 4 Br -0.019457 5 Br -0.019474 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058333 2 H 0.000000 3 Br -0.019402 4 Br -0.019457 5 Br -0.019474 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872645 2 H -0.071192 3 Br -0.267106 4 Br -0.267249 5 Br -0.267097 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.801453 2 H 0.000000 3 Br -0.267106 4 Br -0.267249 5 Br -0.267097 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 0.7573 Tot= 0.7573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6975 YY= -59.7000 ZZ= -58.7465 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3161 YY= -0.3187 ZZ= 0.6348 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5848 YYY= 4.5618 ZZZ= -0.6326 XYY= -5.5860 XXY= -4.5589 XXZ= -5.8105 XZZ= 0.0002 YZZ= 0.0006 YYZ= -5.8090 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.0592 YYYY= -590.8324 ZZZZ= -80.2145 XXXY= 0.0027 XXXZ= -4.9204 YYYX= -0.0086 YYYZ= -4.0158 ZZZX= 0.0012 ZZZY= 0.0009 XXYY= -196.9787 XXZZ= -119.6424 YYZZ= -119.5968 XXYZ= 4.0170 YYXZ= 4.9219 ZZXY= -0.0005 N-N= 8.003333437943D+02 E-N=-2.009004837281D+04 KE= 7.706442073195D+03 Exact polarizability: 70.476 -0.001 70.458 0.001 0.000 40.918 Approx polarizability: 113.528 0.000 113.493 0.002 0.000 68.736 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032818 -0.000044332 -0.000026012 2 1 -0.000001760 -0.000017047 -0.000168768 3 35 0.000017650 -0.000041356 0.000069149 4 35 -0.000092427 0.000067036 0.000058316 5 35 0.000043719 0.000035699 0.000067316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168768 RMS 0.000065040 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. 107 basis functions, 281 primitive gaussians, 107 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 800.3333437943 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 107 RedAO= T NBF= 107 NBsUse= 107 1.00D-06 NBFU= 107 The nuclear repulsion energy is now 800.3333437943 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) = -7753.80719478 A.U. after 8 cycles Convg = 0.7012D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 107 NBasis= 107 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 107 NOA= 56 NOB= 56 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coefficient is 0.15666426D+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. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93104-482.93102-482.93090 -61.89391 -61.89389 Alpha occ. eigenvalues -- -61.89271 -56.41448 -56.41446 -56.41440 -56.41037 Alpha occ. eigenvalues -- -56.41021 -56.41020 -56.41014 -56.41012 -56.41005 Alpha occ. eigenvalues -- -10.35280 -8.60544 -8.60543 -8.60508 -6.56018 Alpha occ. eigenvalues -- -6.56016 -6.56016 -6.54588 -6.54586 -6.54585 Alpha occ. eigenvalues -- -6.54576 -6.54574 -6.54573 -2.67564 -2.67562 Alpha occ. eigenvalues -- -2.67561 -2.67165 -2.67163 -2.67162 -2.67155 Alpha occ. eigenvalues -- -2.67153 -2.67152 -2.66014 -2.66013 -2.66012 Alpha occ. eigenvalues -- -2.66011 -2.66011 -2.66011 -0.87762 -0.78116 Alpha occ. eigenvalues -- -0.78113 -0.64131 -0.48110 -0.43856 -0.43854 Alpha occ. eigenvalues -- -0.32216 -0.32214 -0.30260 -0.29710 -0.29708 Alpha occ. eigenvalues -- -0.28100 Alpha virt. eigenvalues -- -0.07341 -0.01212 -0.01210 0.09324 0.21360 Alpha virt. eigenvalues -- 0.26809 0.26813 0.36097 0.36100 0.36762 Alpha virt. eigenvalues -- 0.38474 0.38477 0.41805 0.43338 0.43339 Alpha virt. eigenvalues -- 0.44998 0.45000 0.45028 0.45495 0.47407 Alpha virt. eigenvalues -- 0.47408 0.47626 0.49460 0.53422 0.53426 Alpha virt. eigenvalues -- 0.60847 0.60852 0.70917 0.71451 0.78868 Alpha virt. eigenvalues -- 0.78872 0.86217 0.91881 0.91898 1.03553 Alpha virt. eigenvalues -- 1.36584 1.56408 1.56417 1.57658 1.72221 Alpha virt. eigenvalues -- 1.72224 2.02917 2.02926 2.16215 4.04499 Alpha virt. eigenvalues -- 8.55921 8.61499 8.61510 71.97114 73.56038 Alpha virt. eigenvalues -- 73.56223 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.102712 0.359703 0.243482 0.243529 0.243483 2 H 0.359703 0.501129 -0.042981 -0.042983 -0.042975 3 Br 0.243482 -0.042981 34.941106 -0.058255 -0.058329 4 Br 0.243529 -0.042983 -0.058255 34.941056 -0.058268 5 Br 0.243483 -0.042975 -0.058329 -0.058268 34.941184 Mulliken atomic charges: 1 1 C -0.192910 2 H 0.268107 3 Br -0.025023 4 Br -0.025079 5 Br -0.025095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075197 2 H 0.000000 3 Br -0.025023 4 Br -0.025079 5 Br -0.025095 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.872567 2 H -0.057241 3 Br -0.271731 4 Br -0.271874 5 Br -0.271721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.815326 2 H 0.000000 3 Br -0.271731 4 Br -0.271874 5 Br -0.271721 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1444.2719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 1.1499 Tot= 1.1499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7708 YY= -59.7733 ZZ= -58.6425 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3753 YY= -0.3778 ZZ= 0.7531 XY= -0.0006 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5314 YYY= 4.5183 ZZZ= 0.2211 XYY= -5.5327 XXY= -4.5154 XXZ= -5.0813 XZZ= 0.0002 YZZ= 0.0006 YYZ= -5.0801 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.5327 YYYY= -591.3056 ZZZZ= -79.5664 XXXY= 0.0027 XXXZ= -4.5510 YYYX= -0.0085 YYYZ= -3.7146 ZZZX= 0.0013 ZZZY= 0.0009 XXYY= -197.1365 XXZZ= -119.6806 YYZZ= -119.6349 XXYZ= 3.7156 YYXZ= 4.5527 ZZXY= -0.0005 N-N= 8.003333437943D+02 E-N=-2.009008090827D+04 KE= 7.706442299297D+03 Exact polarizability: 70.498 -0.001 70.481 0.001 0.000 40.834 Approx polarizability: 113.532 0.000 113.498 0.002 0.000 68.645 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033304 -0.000044057 0.000188709 2 1 -0.000001956 -0.000017156 0.000028253 3 35 -0.000021880 0.000088404 -0.000068064 4 35 0.000039532 0.000036504 -0.000078992 5 35 -0.000048999 -0.000063696 -0.000069906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188709 RMS 0.000069840 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= 3 J= 1 Difference= 1.4103847260D-05 Isotropic polarizability= 60.61 Bohr**3. 1 2 3 1 0.704896D+02 2 -0.151280D-03 0.704719D+02 3 0.205542D-03 -0.230820D-03 0.408747D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.3107720940D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 2.1579906948D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4155316375D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.334253D+01 K= 2 block: 1 2 1 0.270150D+01 2 0.339377D+01 -0.285476D+01 K= 3 block: 1 2 3 1 -0.598093D+01 2 0.281863D-02 -0.598709D+01 3 0.268286D-02 -0.200744D-02 0.221155D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.9030 -9.6441 -3.8979 -0.0030 0.0092 0.0147 Low frequencies --- 155.6237 155.8421 219.3047 Diagonal vibrational polarizability: 8.8360376 8.8604865 0.1038007 Diagonal vibrational hyperpolarizability: -28.8826838 -23.7468336 5.6714739 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 -- 155.6225 155.8419 219.3042 Red. masses -- 56.7175 56.6932 44.2250 Frc consts -- 0.8093 0.8112 1.2532 IR Inten -- 0.0119 0.0122 0.0032 Raman Activ -- 3.0782 3.0809 7.7629 Depolar (P) -- 0.7500 0.7500 0.1499 Depolar (U) -- 0.8571 0.8571 0.2607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.03 0.00 -0.03 -0.31 0.00 0.00 0.00 -0.48 2 1 -0.45 0.04 0.00 -0.04 -0.45 0.00 0.00 0.00 -0.49 3 35 0.39 0.30 0.01 0.30 -0.36 -0.01 -0.12 0.40 0.03 4 35 -0.43 0.17 -0.01 0.18 0.47 0.00 0.41 -0.10 0.03 5 35 0.09 -0.48 0.01 -0.48 -0.06 0.01 -0.28 -0.30 0.03 4 5 6 A A A Frequencies -- 527.7543 622.8335 624.5936 Red. masses -- 7.1358 8.4578 8.4457 Frc consts -- 1.1710 1.9331 1.9413 IR Inten -- 1.0392 116.2361 116.3243 Raman Activ -- 9.0736 3.8223 3.8253 Depolar (P) -- 0.0004 0.7494 0.7498 Depolar (U) -- 0.0007 0.8567 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.69 0.31 0.72 0.01 0.72 -0.31 0.01 2 1 -0.01 0.00 0.71 0.24 0.57 0.01 0.57 -0.24 0.01 3 35 -0.01 0.05 -0.04 0.01 -0.05 0.02 -0.02 0.04 -0.02 4 35 0.05 -0.01 -0.04 -0.01 -0.01 0.00 -0.07 0.02 0.03 5 35 -0.03 -0.03 -0.04 -0.04 -0.05 -0.03 -0.03 -0.01 -0.01 7 8 9 A A A Frequencies -- 1164.2976 1165.2538 3225.6772 Red. masses -- 1.0660 1.0662 1.0892 Frc consts -- 0.8514 0.8530 6.6771 IR Inten -- 39.7517 39.8180 1.9805 Raman Activ -- 4.4736 4.4682 62.0384 Depolar (P) -- 0.7500 0.7500 0.2823 Depolar (U) -- 0.8571 0.8571 0.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.06 0.04 0.00 0.00 0.00 -0.09 2 1 0.61 0.79 0.00 0.79 -0.61 0.00 0.00 0.00 1.00 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Molecular mass: 249.76283 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1483.668661484.387722920.78474 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05838 0.05835 0.02965 Rotational constants (GHZ): 1.21640 1.21582 0.61790 Zero-point vibrational energy 47020.3 (Joules/Mol) 11.23812 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.91 224.22 315.53 759.32 896.12 (Kelvin) 898.65 1675.16 1676.54 4641.02 Zero-point correction= 0.017909 (Hartree/Particle) Thermal correction to Energy= 0.023077 Thermal correction to Enthalpy= 0.024021 Thermal correction to Gibbs Free Energy= -0.014638 Sum of electronic and zero-point Energies= -7753.788504 Sum of electronic and thermal Energies= -7753.783335 Sum of electronic and thermal Enthalpies= -7753.782391 Sum of electronic and thermal Free Energies= -7753.821051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.481 15.176 81.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.447 Rotational 0.889 2.981 30.243 Vibrational 12.704 9.215 8.676 Vibration 1 0.620 1.896 2.602 Vibration 2 0.620 1.896 2.600 Vibration 3 0.647 1.812 1.965 Vibration 4 0.883 1.189 0.592 Q Log10(Q) Ln(Q) Total Bot 0.540713D+07 6.732967 15.503229 Total V=0 0.934450D+15 14.970556 34.470979 Vib (Bot) 0.383868D-07 -7.415818 -17.075553 Vib (Bot) 1 0.130080D+01 0.114212 0.262982 Vib (Bot) 2 0.129889D+01 0.113571 0.261507 Vib (Bot) 3 0.902223D+00 -0.044686 -0.102893 Vib (Bot) 4 0.303670D+00 -0.517598 -1.191813 Vib (V=0) 0.663393D+01 0.821771 1.892197 Vib (V=0) 1 0.189359D+01 0.277286 0.638474 Vib (V=0) 2 0.189180D+01 0.276875 0.637528 Vib (V=0) 3 0.153151D+01 0.185119 0.426252 Vib (V=0) 4 0.108499D+01 0.035427 0.081573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155148D+09 8.190747 18.859892 Rotational 0.907901D+06 5.958038 13.718890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086756 -0.000051904 -0.000018760 2 1 -0.000084764 -0.000015819 0.000006750 3 35 0.000003576 0.000020667 -0.000004823 4 35 -0.000007305 0.000058454 0.000012357 5 35 0.000001737 -0.000011397 0.000004477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086756 RMS 0.000038551 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000087( 1) -0.000052( 6) -0.000019( 11) 2 H -0.000085( 2) -0.000016( 7) 0.000007( 12) 3 Br 0.000004( 3) 0.000021( 8) -0.000005( 13) 4 Br -0.000007( 4) 0.000058( 9) 0.000012( 14) 5 Br 0.000002( 5) -0.000011( 10) 0.000004( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000086756 RMS 0.000038551 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 0.48868 Y1 0.00028 0.18754 Z1 -0.00091 0.00054 0.18757 X2 -0.36576 -0.00006 0.00007 0.36526 Y2 -0.00005 -0.03060 -0.00002 0.00005 0.04936 Z2 0.00004 -0.00004 -0.03054 -0.00006 0.00004 X3 -0.04084 0.02124 0.00007 0.00007 0.02309 Y3 0.03882 -0.08269 -0.00021 0.00193 -0.01532 Z3 0.00001 -0.00012 -0.02162 0.00001 0.00000 X4 -0.04061 -0.01057 -0.01815 0.00008 -0.01154 Y4 -0.01931 -0.03719 -0.02641 -0.00097 -0.00172 Z4 -0.03338 -0.02653 -0.06787 -0.00166 -0.00784 X5 -0.04146 -0.01089 0.01893 0.00035 -0.01154 Y5 -0.01975 -0.03705 0.02611 -0.00094 -0.00172 Z5 0.03424 0.02616 -0.06754 0.00165 0.00782 Z2 X3 Y3 Z3 X4 Z2 0.04934 X3 -0.00001 0.03171 Y3 0.00000 -0.04019 0.14458 Z3 0.00278 -0.00005 0.00023 0.02702 X4 -0.02000 0.00455 -0.00026 0.00257 0.03148 Y4 -0.00783 -0.00209 -0.02333 -0.01826 0.02000 Z4 -0.01080 0.00152 -0.01504 -0.00410 0.03454 X5 0.02002 0.00451 -0.00030 -0.00254 0.00450 Y5 0.00782 -0.00205 -0.02324 0.01815 0.00236 Z5 -0.01078 -0.00153 0.01501 -0.00409 0.00103 Y4 Z4 X5 Y5 Z5 Y4 0.05679 Z4 0.05096 0.11551 X5 0.00236 -0.00102 0.03209 Y5 0.00545 -0.00155 0.02037 0.05656 Z5 0.00154 -0.03274 -0.03539 -0.05053 0.11516 Eigenvalues --- 0.04109 0.04112 0.05416 0.09431 0.09447 Eigenvalues --- 0.20969 0.25222 0.25344 0.80482 Angle between quadratic step and forces= 59.36 degrees. Linear search not attempted -- first point. TrRot= 0.000027 0.000094 -0.000045 0.000019 0.000025 0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.01930 0.00009 0.00000 0.00004 0.00007 1.01937 Y1 -0.00021 -0.00005 0.00000 -0.00035 -0.00022 -0.00043 Z1 -0.00016 -0.00002 0.00000 0.00008 0.00001 -0.00016 X2 3.06596 -0.00008 0.00000 -0.00019 -0.00016 3.06580 Y2 -0.00016 -0.00002 0.00000 -0.00049 -0.00028 -0.00044 Z2 -0.00004 0.00001 0.00000 0.00033 0.00021 0.00017 X3 -0.08741 0.00000 0.00000 -0.00008 -0.00018 -0.08759 Y3 3.51202 0.00002 0.00000 -0.00012 -0.00003 3.51199 Z3 0.00038 0.00000 0.00000 -0.00034 -0.00038 0.00000 X4 -0.08720 -0.00001 0.00000 0.00001 0.00003 -0.08717 Y4 -1.75608 0.00006 0.00000 0.00045 0.00054 -1.75555 Z4 -3.04229 0.00001 0.00000 -0.00001 -0.00005 -3.04234 X5 -0.08773 0.00000 0.00000 0.00008 0.00025 -0.08748 Y5 -1.75590 -0.00001 0.00000 -0.00009 0.00000 -1.75590 Z5 3.04193 0.00000 0.00000 0.00026 0.00022 3.04215 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.255308D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1Br3|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Iodoform||0,1|C,0.5393906811,-0. 0001100667,-0.0000865908|H,1.6224386671,-0.0000855892,-0.0000222075|Br ,-0.0462530053,1.8584829289,0.0002035058|Br,-0.0461458995,-0.929279772 7,-1.609910386|Br,-0.0464234597,-0.9291818422,1.6097223588||Version=x8 6-Win32-G03RevB.04|State=1-A|HF=-7753.8064128|RMSD=2.174e-009|RMSF=3.8 55e-005|Dipole=0.375214,-0.0000341,-0.0001382|DipoleDeriv=0.0568134,0. 0000462,-0.0002086,0.0000594,1.2803792,0.0002843,-0.000228,0.0004133,1 .2805426,0.0521366,-0.0000929,0.0002362,-0.0000133,-0.1222717,0.000024 ,0.0000679,0.0000053,-0.122414,-0.0362987,0.1244533,-0.0000762,0.03592 08,-0.6558241,-0.0000385,0.0000304,-0.0003154,-0.1161161,-0.0363284,-0 .0621131,-0.107766,-0.0179075,-0.2513424,-0.2339124,-0.0310681,-0.2337 681,-0.5210351,-0.036323,-0.0622933,0.1078146,-0.0180594,-0.2509409,0. 2336427,0.0311977,0.2336648,-0.5209773|Polar=40.8746753,-0.0000245,70. 4735226,-0.002806,0.0050335,70.4879894|PolarDeriv=-3.0285228,0.0000208 ,3.035991,-0.0005039,0.0002166,3.0370987,-0.0004589,1.4834911,-4.07113 26,0.0008654,0.0045465,4.0950869,-0.0007038,0.0006032,0.0029555,1.4829 622,4.0944068,-0.0023792,8.1232617,0.0002023,0.6667858,-0.0004512,0.00 00452,0.6669481,-0.0000126,1.4749791,0.6891325,-0.0005464,0.0002204,-0 .6892822,0.0000511,-0.000481,0.0005458,1.4755456,-0.6886977,-0.0001042 ,-1.6980252,6.8118188,-1.6809484,0.0011003,-0.0009934,-0.7876616,1.373 7412,-1.4179978,20.7128542,-0.0005651,-0.0012294,2.8598785,0.0002027,- 0.0001088,-0.0038277,-0.5544672,6.6594407,0.0004113,-1.6971905,-3.4062 386,-1.0096804,-5.9006204,-0.3866376,-1.4566288,-0.6867402,-0.7699487, -8.6687419,-0.3739655,-6.756891,-3.1338379,-1.1894589,-0.3739839,-3.46 22225,-1.2014457,-5.0328289,-16.9713321,-1.6995231,-3.4058033,-1.01214 8,5.9004753,0.3873691,-1.4597564,-0.6865296,-0.7705237,-8.6621122,0.37 42116,6.7533534,-3.1318452,1.1899089,0.3739705,3.4625488,-1.202595,-5. 032321,16.9734041|HyperPolar=22.1154625,-0.002997,-5.9881752,-4.472694 9,0.0010975,-0.0010159,-0.0173676,-5.9798473,4.3113611,0.010797|PG=C01 [X(C1H1Br3)]|NImag=0||0.48867907,0.00028074,0.18753847,-0.00091350,0. 00053518,0.18756945,-0.36576320,-0.00006419,0.00006976,0.36526224,-0.0 0005120,-0.03060269,-0.00001556,0.00004708,0.04935758,0.00004496,-0.00 003505,-0.03053767,-0.00006393,0.00003637,0.04933670,-0.04084446,0.021 24362,0.00006635,0.00006973,0.02308826,-0.00000590,0.03171249,0.038824 52,-0.08269255,-0.00021287,0.00192522,-0.01531589,0.00000445,-0.040188 66,0.14458378,0.00000803,-0.00012154,-0.02161713,0.00000626,-0.0000025 5,0.00278387,-0.00004969,0.00023237,0.02702438,-0.04060857,-0.01056754 ,-0.01815081,0.00007629,-0.01154178,-0.01999623,0.00455069,-0.00025826 ,0.00257413,0.03147751,-0.01930811,-0.03719137,-0.02641298,-0.00096916 ,-0.00171967,-0.00782749,-0.00209134,-0.02333443,-0.01825880,0.0200039 9,0.05679073,-0.03338327,-0.02653472,-0.06786975,-0.00165802,-0.007843 19,-0.01080275,0.00151685,-0.01503609,-0.00410001,0.03454383,0.0509599 0,0.11551308,-0.04146285,-0.01089264,0.01892819,0.00035494,-0.01154235 ,0.02002110,0.00451154,-0.00030282,-0.00253872,0.00450408,0.00236461,- 0.00101939,0.03209230,-0.01974595,-0.03705186,0.02610623,-0.00093895,- 0.00171934,0.00782173,-0.00205189,-0.02324091,0.01815053,0.00236359,0. 00545474,-0.00154589,0.02037320,0.05655737,0.03424378,0.02615613,-0.06 754489,0.00164593,0.00782494,-0.01078016,-0.00152762,0.01501215,-0.004 09112,0.00102908,0.00153938,-0.03274057,-0.03539118,-0.05053260,0.1151 5675||-0.00008676,0.00005190,0.00001876,0.00008476,0.00001582,-0.00000 675,-0.00000358,-0.00002067,0.00000482,0.00000731,-0.00005845,-0.00001 236,-0.00000174,0.00001140,-0.00000448|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 16 minutes 3.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 00:24:51 2010.