Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2780. 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; ------------------------------- 1,1,1-Trichloroethane (CH3CCl3) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77281 -0.00002 0. C -0.25322 -0.00018 0.00008 H -2.13775 1.03009 -0.00084 H -2.13833 -0.5142 0.89232 H -2.1379 -0.51558 -0.89172 Cl 0.36423 0.8489 1.46974 Cl 0.36371 0.84846 -1.47003 Cl 0.36443 -1.69731 0.00028 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 -1.772814 -0.000020 0.000000 2 6 0 -0.253224 -0.000175 0.000078 3 1 0 -2.137749 1.030090 -0.000836 4 1 0 -2.138327 -0.514205 0.892324 5 1 0 -2.137902 -0.515581 -0.891722 6 17 0 0.364225 0.848902 1.469737 7 17 0 0.363712 0.848456 -1.470026 8 17 0 0.364428 -1.697307 0.000275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519590 0.000000 3 H 1.092843 2.147762 0.000000 4 H 1.092807 2.148009 1.783979 0.000000 5 H 1.092822 2.147781 1.784034 1.784047 0.000000 6 Cl 2.729053 1.806121 2.907798 2.907616 3.701208 7 Cl 2.728668 1.806098 2.906685 3.701046 2.907422 8 Cl 2.729209 1.806031 3.701295 2.908481 2.907540 6 7 8 6 Cl 0.000000 7 Cl 2.939763 0.000000 8 Cl 2.939812 2.939846 0.000000 Stoichiometry C2H3Cl3 Framework group C1[X(C2H3Cl3)] Deg. of freedom 18 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 -0.000734 -0.000502 1.772813 2 6 0 0.000080 -0.000030 0.253224 3 1 0 -1.010072 0.205982 2.137378 4 1 0 0.682428 0.769918 2.138833 5 1 0 0.324571 -0.977869 2.137765 6 17 0 -0.535441 1.610660 -0.364001 7 17 0 -1.126905 -1.268988 -0.364547 8 17 0 1.662758 -0.341369 -0.363816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3129144 2.3128107 1.6546761 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.001387154114 -0.000948042627 3.350131691114 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 -0.001387154114 -0.000948042627 3.350131691114 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 -0.001387154114 -0.000948042627 3.350131691114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.001387154114 -0.000948042627 3.350131691114 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000150875270 -0.000056318011 0.478523699266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000150875270 -0.000056318011 0.478523699266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000150875270 -0.000056318011 0.478523699266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000150875270 -0.000056318011 0.478523699266 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.908759717768 0.389249814652 4.039058204811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.908759717768 0.389249814652 4.039058204811 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.289602063212 1.454934625969 4.041809212497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.289602063212 1.454934625969 4.041809212497 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.613351113946 -1.847904425750 4.039791328682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.613351113946 -1.847904425750 4.039791328682 0.1612777588D+00 0.1000000000D+01 Atom Cl6 Shell 15 S 6 bf 37 - 37 -1.011836957175 3.043707068972 -0.687861703466 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl6 Shell 16 SP 6 bf 38 - 41 -1.011836957175 3.043707068972 -0.687861703466 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl6 Shell 17 SP 3 bf 42 - 45 -1.011836957175 3.043707068972 -0.687861703466 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl6 Shell 18 SP 1 bf 46 - 49 -1.011836957175 3.043707068972 -0.687861703466 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 19 D 1 bf 50 - 55 -1.011836957175 3.043707068972 -0.687861703466 0.7500000000D+00 0.1000000000D+01 Atom Cl7 Shell 20 S 6 bf 56 - 56 -2.129541578654 -2.398040200925 -0.688894852685 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl7 Shell 21 SP 6 bf 57 - 60 -2.129541578654 -2.398040200925 -0.688894852685 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl7 Shell 22 SP 3 bf 61 - 64 -2.129541578654 -2.398040200925 -0.688894852685 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl7 Shell 23 SP 1 bf 65 - 68 -2.129541578654 -2.398040200925 -0.688894852685 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 24 D 1 bf 69 - 74 -2.129541578654 -2.398040200925 -0.688894852685 0.7500000000D+00 0.1000000000D+01 Atom Cl8 Shell 25 S 6 bf 75 - 75 3.142156430751 -0.645093565167 -0.687513507865 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 26 SP 6 bf 76 - 79 3.142156430751 -0.645093565167 -0.687513507865 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 27 SP 3 bf 80 - 83 3.142156430751 -0.645093565167 -0.687513507865 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 28 SP 1 bf 84 - 87 3.142156430751 -0.645093565167 -0.687513507865 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 29 D 1 bf 88 - 93 3.142156430751 -0.645093565167 -0.687513507865 0.7500000000D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) (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) = -1458.59899447 A.U. after 13 cycles Convg = 0.2691D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56633-101.56629-101.56629 -10.38037 -10.22338 Alpha occ. eigenvalues -- -9.48323 -9.48320 -9.48318 -7.24781 -7.24777 Alpha occ. eigenvalues -- -7.24775 -7.23694 -7.23691 -7.23690 -7.23684 Alpha occ. eigenvalues -- -7.23681 -7.23680 -0.94623 -0.83880 -0.83877 Alpha occ. eigenvalues -- -0.76154 -0.60577 -0.49650 -0.49649 -0.47071 Alpha occ. eigenvalues -- -0.41671 -0.41670 -0.35271 -0.35270 -0.33105 Alpha occ. eigenvalues -- -0.32057 -0.32056 -0.30824 Alpha virt. eigenvalues -- -0.04526 0.00047 0.00050 0.10493 0.14825 Alpha virt. eigenvalues -- 0.14826 0.15450 0.30511 0.35180 0.35183 Alpha virt. eigenvalues -- 0.39942 0.39943 0.41798 0.44381 0.44695 Alpha virt. eigenvalues -- 0.44696 0.46667 0.50348 0.50349 0.50780 Alpha virt. eigenvalues -- 0.57117 0.57122 0.61241 0.65350 0.65350 Alpha virt. eigenvalues -- 0.82654 0.82656 0.83429 0.84796 0.84909 Alpha virt. eigenvalues -- 0.84915 0.87097 0.87102 0.88875 0.89462 Alpha virt. eigenvalues -- 0.89475 0.93167 0.96686 1.04689 1.04690 Alpha virt. eigenvalues -- 1.09217 1.09221 1.19854 1.24359 1.49430 Alpha virt. eigenvalues -- 1.56833 1.56843 1.86622 1.94076 1.94082 Alpha virt. eigenvalues -- 2.13056 2.13072 2.26880 2.26890 2.53591 Alpha virt. eigenvalues -- 3.98401 4.22334 4.26597 4.26605 4.35630 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56633-101.56629-101.56629 -10.38037 -10.22338 1 1 C 1S 0.00000 0.00000 0.00000 0.00061 0.99288 2 2S 0.00001 0.00001 0.00001 -0.00036 0.05016 3 2PX -0.00001 0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 5 2PZ 0.00002 0.00001 0.00002 0.00003 -0.00036 6 3S 0.00000 0.00000 0.00000 0.00507 -0.01688 7 3PX -0.00003 0.00002 0.00001 0.00000 0.00000 8 3PY 0.00001 0.00002 -0.00003 0.00000 0.00000 9 3PZ 0.00007 0.00007 0.00008 -0.00210 0.00132 10 4XX -0.00002 -0.00002 -0.00002 -0.00012 -0.00917 11 4YY -0.00002 -0.00002 -0.00002 -0.00012 -0.00917 12 4ZZ -0.00003 -0.00002 -0.00003 -0.00032 -0.00927 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 16 2 C 1S -0.00002 -0.00001 -0.00002 0.99333 -0.00084 17 2S 0.00002 0.00001 0.00002 0.04864 -0.00013 18 2PX 0.00006 -0.00004 -0.00002 0.00000 0.00000 19 2PY -0.00001 -0.00005 0.00005 0.00000 0.00000 20 2PZ -0.00002 -0.00002 -0.00002 -0.00069 -0.00015 21 3S 0.00025 0.00023 0.00029 -0.01814 0.00393 22 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00002 0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00225 25 4XX -0.00005 -0.00004 -0.00004 -0.00849 -0.00013 26 4YY -0.00003 -0.00004 -0.00005 -0.00849 -0.00013 27 4ZZ -0.00002 -0.00002 -0.00003 -0.00844 -0.00047 28 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 29 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 31 3 H 1S 0.00000 0.00001 0.00001 -0.00015 -0.00003 32 2S -0.00002 -0.00005 -0.00006 -0.00021 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0.74402 4 2PY 0.74403 5 2PZ 0.64668 6 3S 0.62887 7 3PX 0.37414 8 3PY 0.37414 9 3PZ 0.20483 10 4XX 0.00699 11 4YY 0.00699 12 4ZZ -0.00264 13 4XY 0.00713 14 4XZ 0.00475 15 4YZ 0.00476 16 2 C 1S 1.99250 17 2S 0.70425 18 2PX 0.56148 19 2PY 0.56148 20 2PZ 0.72704 21 3S 0.73178 22 3PX 0.31095 23 3PY 0.31095 24 3PZ 0.31212 25 4XX 0.00522 26 4YY 0.00522 27 4ZZ 0.00108 28 4XY 0.01561 29 4XZ 0.01250 30 4YZ 0.01250 31 3 H 1S 0.52055 32 2S 0.28288 33 4 H 1S 0.52057 34 2S 0.28290 35 5 H 1S 0.52056 36 2S 0.28289 37 6 Cl 1S 1.99865 38 2S 1.98803 39 2PX 1.99210 40 2PY 1.98891 41 2PZ 1.99205 42 3S 1.47490 43 3PX 1.29361 44 3PY 1.00278 45 3PZ 1.29270 46 4S 0.51971 47 4PX 0.58329 48 4PY 0.27785 49 4PZ 0.58210 50 5XX -0.01944 51 5YY 0.00589 52 5ZZ -0.01876 53 5XY 0.00598 54 5XZ 0.00115 55 5YZ 0.00676 56 7 Cl 1S 1.99865 57 2S 1.98803 58 2PX 1.99074 59 2PY 1.99027 60 2PZ 1.99205 61 3S 1.47491 62 3PX 1.16962 63 3PY 1.12679 64 3PZ 1.29265 65 4S 0.51973 66 4PX 0.45317 67 4PY 0.40811 68 4PZ 0.58201 69 5XX -0.01091 70 5YY -0.00717 71 5ZZ -0.01876 72 5XY 0.01048 73 5XZ 0.00354 74 5YZ 0.00437 75 8 Cl 1S 1.99865 76 2S 1.98803 77 2PX 1.98867 78 2PY 1.99233 79 2PZ 1.99205 80 3S 1.47491 81 3PX 0.98130 82 3PY 1.31501 83 3PZ 1.29273 84 4S 0.51971 85 4PX 0.25527 86 4PY 0.60587 87 4PZ 0.58207 88 5XX 0.00849 89 5YY -0.02059 90 5ZZ -0.01876 91 5XY 0.00452 92 5XZ 0.00717 93 5YZ 0.00073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210008 0.307219 0.367889 0.367863 0.367875 -0.066862 2 C 0.307219 5.361799 -0.029545 -0.029534 -0.029550 0.228066 3 H 0.367889 -0.029545 0.510964 -0.024143 -0.024134 -0.001296 4 H 0.367863 -0.029534 -0.024143 0.510991 -0.024137 -0.001302 5 H 0.367875 -0.029550 -0.024134 -0.024137 0.510988 0.005010 6 Cl -0.066862 0.228066 -0.001296 -0.001302 0.005010 16.949459 7 Cl -0.066902 0.228084 -0.001308 0.005014 -0.001301 -0.072416 8 Cl -0.066853 0.228147 0.005007 -0.001290 -0.001297 -0.072405 7 8 1 C -0.066902 -0.066853 2 C 0.228084 0.228147 3 H -0.001308 0.005007 4 H 0.005014 -0.001290 5 H -0.001301 -0.001297 6 Cl -0.072416 -0.072405 7 Cl 16.949520 -0.072401 8 Cl -0.072401 16.949275 Mulliken atomic charges: 1 1 C -0.420236 2 C -0.264686 3 H 0.196566 4 H 0.196537 5 H 0.196545 6 Cl 0.031745 7 Cl 0.031711 8 Cl 0.031817 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169412 2 C -0.264686 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.031745 7 Cl 0.031711 8 Cl 0.031817 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092480 2 C 1.176895 3 H 0.026370 4 H 0.026339 5 H 0.026360 6 Cl -0.387750 7 Cl -0.387851 8 Cl -0.387882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013412 2 C 1.176895 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.387750 7 Cl -0.387851 8 Cl -0.387882 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 1.9933 Tot= 1.9933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8687 YY= -50.8701 ZZ= -47.4543 XY= -0.0006 XZ= -0.0018 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1377 YY= -1.1391 ZZ= 2.2767 XY= -0.0006 XZ= -0.0018 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7073 YYY= 1.1882 ZZZ= 2.4922 XYY= -1.7030 XXY= -1.1868 XXZ= -2.1103 XZZ= -0.0013 YZZ= -0.0004 YYZ= -2.1092 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.3453 YYYY= -370.3403 ZZZZ= -231.5323 XXXY= -0.0039 XXXZ= -5.3520 YYYX= -0.0051 YYYZ= -3.7182 ZZZX= 0.0031 ZZZY= 0.0043 XXYY= -123.4539 XXZZ= -100.3502 YYZZ= -100.3440 XXYZ= 3.7179 YYXZ= 5.3504 ZZXY= 0.0039 N-N= 3.574901017515D+02 E-N=-4.175997903607D+03 KE= 1.453632628501D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56633 136.90702 2 (A)--O -101.56629 136.90700 3 (A)--O -101.56629 136.90706 4 (A)--O -10.38037 15.89631 5 (A)--O -10.22338 15.88092 6 (A)--O -9.48323 21.54691 7 (A)--O -9.48320 21.54688 8 (A)--O -9.48318 21.54701 9 (A)--O -7.24781 20.53170 10 (A)--O -7.24777 20.53248 11 (A)--O -7.24775 20.53330 12 (A)--O -7.23694 20.55327 13 (A)--O -7.23691 20.55320 14 (A)--O -7.23690 20.55364 15 (A)--O -7.23684 20.55330 16 (A)--O -7.23681 20.55308 17 (A)--O -7.23680 20.55382 18 (A)--O -0.94623 2.20180 19 (A)--O -0.83880 3.08188 20 (A)--O -0.83877 3.08191 21 (A)--O -0.76154 1.79172 22 (A)--O -0.60577 2.27575 23 (A)--O -0.49650 1.68352 24 (A)--O -0.49649 1.68341 25 (A)--O -0.47071 1.53873 26 (A)--O -0.41671 1.49662 27 (A)--O -0.41670 1.49658 28 (A)--O -0.35271 2.28770 29 (A)--O -0.35270 2.28774 30 (A)--O -0.33105 2.26867 31 (A)--O -0.32057 2.48870 32 (A)--O -0.32056 2.48870 33 (A)--O -0.30824 2.60599 34 (A)--V -0.04526 2.59456 35 (A)--V 0.00047 2.18396 36 (A)--V 0.00050 2.18388 37 (A)--V 0.10493 1.13547 38 (A)--V 0.14825 0.96491 39 (A)--V 0.14826 0.96487 40 (A)--V 0.15450 1.57962 41 (A)--V 0.30511 2.18901 42 (A)--V 0.35180 2.29310 43 (A)--V 0.35183 2.29316 44 (A)--V 0.39942 2.61332 45 (A)--V 0.39943 2.61339 46 (A)--V 0.41798 2.79246 47 (A)--V 0.44381 2.74051 48 (A)--V 0.44695 2.66496 49 (A)--V 0.44696 2.66494 50 (A)--V 0.46667 1.83466 51 (A)--V 0.50348 2.18187 52 (A)--V 0.50349 2.18189 53 (A)--V 0.50780 2.60102 54 (A)--V 0.57117 2.36822 55 (A)--V 0.57122 2.36815 56 (A)--V 0.61241 2.70667 57 (A)--V 0.65350 2.32160 58 (A)--V 0.65350 2.32151 59 (A)--V 0.82654 2.57080 60 (A)--V 0.82656 2.57081 61 (A)--V 0.83429 2.53570 62 (A)--V 0.84796 2.63408 63 (A)--V 0.84909 2.60745 64 (A)--V 0.84915 2.60763 65 (A)--V 0.87097 2.57725 66 (A)--V 0.87102 2.57697 67 (A)--V 0.88875 2.73961 68 (A)--V 0.89462 2.59442 69 (A)--V 0.89475 2.59410 70 (A)--V 0.93167 2.79423 71 (A)--V 0.96686 2.81538 72 (A)--V 1.04689 2.90849 73 (A)--V 1.04690 2.90884 74 (A)--V 1.09217 2.97970 75 (A)--V 1.09221 2.98009 76 (A)--V 1.19854 2.87374 77 (A)--V 1.24359 2.51439 78 (A)--V 1.49430 2.79904 79 (A)--V 1.56833 2.95076 80 (A)--V 1.56843 2.95093 81 (A)--V 1.86622 3.45188 82 (A)--V 1.94076 3.42725 83 (A)--V 1.94082 3.42713 84 (A)--V 2.13056 3.76075 85 (A)--V 2.13072 3.76082 86 (A)--V 2.26880 3.67486 87 (A)--V 2.26890 3.67502 88 (A)--V 2.53591 4.30273 89 (A)--V 3.98401 11.58709 90 (A)--V 4.22334 12.23329 91 (A)--V 4.26597 14.86127 92 (A)--V 4.26605 14.86123 93 (A)--V 4.35630 11.66312 Total kinetic energy from orbitals= 1.453632628501D+03 Exact polarizability: 55.373 0.000 55.373 0.002 0.000 43.240 Approx polarizability: 82.716 0.000 82.714 0.005 0.002 58.180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222651 -0.000013008 0.000008697 2 6 0.000395594 -0.000041622 -0.000046478 3 1 -0.000020163 -0.000043866 -0.000011966 4 1 0.000013538 -0.000005153 -0.000015410 5 1 -0.000021327 0.000017874 0.000039248 6 17 -0.000083151 0.000016273 -0.000048141 7 17 -0.000019961 -0.000045546 0.000040510 8 17 -0.000041878 0.000115049 0.000033540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395594 RMS 0.000101071 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000223( 1) -0.000013( 9) 0.000009( 17) 2 C 0.000396( 2) -0.000042( 10) -0.000046( 18) 3 H -0.000020( 3) -0.000044( 11) -0.000012( 19) 4 H 0.000014( 4) -0.000005( 12) -0.000015( 20) 5 H -0.000021( 5) 0.000018( 13) 0.000039( 21) 6 Cl -0.000083( 6) 0.000016( 14) -0.000048( 22) 7 Cl -0.000020( 7) -0.000046( 15) 0.000041( 23) 8 Cl -0.000042( 8) 0.000115( 16) 0.000034( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000395594 RMS 0.000101071 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.59909337 A.U. after 9 cycles Convg = 0.3799D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56878-101.56551-101.56465 -10.38037 -10.22339 Alpha occ. eigenvalues -- -9.48577 -9.48238 -9.48149 -7.25025 -7.24698 Alpha occ. eigenvalues -- -7.24612 -7.23952 -7.23943 -7.23608 -7.23598 Alpha occ. eigenvalues -- -7.23517 -7.23507 -0.94626 -0.84011 -0.83746 Alpha occ. eigenvalues -- -0.76154 -0.60579 -0.49703 -0.49600 -0.47071 Alpha occ. eigenvalues -- -0.41681 -0.41661 -0.35347 -0.35216 -0.33122 Alpha occ. eigenvalues -- -0.32125 -0.31962 -0.30809 Alpha virt. eigenvalues -- -0.04533 -0.00021 0.00123 0.10484 0.14701 Alpha virt. eigenvalues -- 0.14954 0.15453 0.30499 0.35160 0.35191 Alpha virt. eigenvalues -- 0.39670 0.40171 0.41843 0.44330 0.44706 Alpha virt. eigenvalues -- 0.44742 0.46667 0.50287 0.50334 0.50865 Alpha virt. eigenvalues -- 0.57117 0.57124 0.61241 0.65273 0.65428 Alpha virt. eigenvalues -- 0.82611 0.82675 0.83433 0.84749 0.84906 Alpha virt. eigenvalues -- 0.84966 0.87002 0.87197 0.88880 0.89352 Alpha virt. eigenvalues -- 0.89592 0.93170 0.96686 1.04606 1.04772 Alpha virt. eigenvalues -- 1.09184 1.09256 1.19855 1.24360 1.49430 Alpha virt. eigenvalues -- 1.56813 1.56863 1.86622 1.94058 1.94099 Alpha virt. eigenvalues -- 2.13051 2.13076 2.26880 2.26889 2.53591 Alpha virt. eigenvalues -- 3.98400 4.22329 4.26457 4.26747 4.35631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210147 0.307195 0.369747 0.366509 0.367244 -0.066784 2 C 0.307195 5.362066 -0.029160 -0.029795 -0.029673 0.229433 3 H 0.369747 -0.029160 0.500452 -0.023914 -0.023656 -0.001410 4 H 0.366509 -0.029795 -0.023914 0.518231 -0.024849 -0.001193 5 H 0.367244 -0.029673 -0.023656 -0.024849 0.514419 0.005022 6 Cl -0.066784 0.229433 -0.001410 -0.001193 0.005022 16.943518 7 Cl -0.066726 0.230970 -0.001404 0.005039 -0.001221 -0.072281 8 Cl -0.067127 0.223685 0.004969 -0.001253 -0.001308 -0.072504 7 8 1 C -0.066726 -0.067127 2 C 0.230970 0.223685 3 H -0.001404 0.004969 4 H 0.005039 -0.001253 5 H -0.001221 -0.001308 6 Cl -0.072281 -0.072504 7 Cl 16.937000 -0.072456 8 Cl -0.072456 16.967967 Mulliken atomic charges: 1 1 C -0.420206 2 C -0.264721 3 H 0.204377 4 H 0.191224 5 H 0.194022 6 Cl 0.036199 7 Cl 0.041079 8 Cl 0.018026 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169417 2 C -0.264721 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.036199 7 Cl 0.041079 8 Cl 0.018026 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092482 2 C 1.177144 3 H 0.032553 4 H 0.022126 5 H 0.024363 6 Cl -0.382306 7 Cl -0.376319 8 Cl -0.405079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013440 2 C 1.177144 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.382306 7 Cl -0.376319 8 Cl -0.405079 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2660 Y= -0.0007 Z= 1.9932 Tot= 2.0108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9637 YY= -50.7760 ZZ= -47.4546 XY= 0.0650 XZ= -0.0129 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2323 YY= -1.0445 ZZ= 2.2768 XY= 0.0650 XZ= -0.0129 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4701 YYY= 1.1882 ZZZ= 2.4912 XYY= -2.1147 XXY= -1.1863 XXZ= -2.0165 XZZ= -0.4046 YZZ= -0.0008 YYZ= -2.2031 XYZ= -0.0650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.5579 YYYY= -369.6738 ZZZZ= -231.5363 XXXY= 0.5076 XXXZ= -5.1002 YYYX= 0.1343 YYYZ= -3.7185 ZZZX= -0.4153 ZZZY= 0.0032 XXYY= -123.1888 XXZZ= -100.3529 YYZZ= -100.3441 XXYZ= 3.7174 YYXZ= 5.4336 ZZXY= 0.0048 N-N= 3.574901017515D+02 E-N=-4.175997592297D+03 KE= 1.453632569255D+03 Exact polarizability: 55.344 0.024 55.408 0.035 0.001 43.240 Approx polarizability: 82.598 0.090 82.848 0.098 0.003 58.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211448 0.000002192 0.000218437 2 6 -0.002711342 -0.000050336 -0.000391183 3 1 0.000098086 -0.000067480 -0.000058321 4 1 -0.000052866 0.000108349 0.000042825 5 1 -0.000151455 -0.000032377 0.000048178 6 17 0.000417355 -0.000372056 0.000201230 7 17 0.000863947 0.000575443 0.000269024 8 17 0.001324826 -0.000163734 -0.000330190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711342 RMS 0.000678652 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.59909332 A.U. after 9 cycles Convg = 0.3763D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56795-101.56708-101.56392 -10.38037 -10.22339 Alpha occ. eigenvalues -- -9.48491 -9.48400 -9.48071 -7.24943 -7.24855 Alpha occ. eigenvalues -- -7.24538 -7.23865 -7.23856 -7.23773 -7.23763 Alpha occ. eigenvalues -- -7.23439 -7.23429 -0.94626 -0.84009 -0.83748 Alpha occ. eigenvalues -- -0.76154 -0.60579 -0.49701 -0.49601 -0.47071 Alpha occ. eigenvalues -- -0.41683 -0.41660 -0.35346 -0.35216 -0.33121 Alpha occ. eigenvalues -- -0.32150 -0.31940 -0.30809 Alpha virt. eigenvalues -- -0.04533 -0.00028 0.00131 0.10483 0.14706 Alpha virt. eigenvalues -- 0.14950 0.15451 0.30499 0.35160 0.35192 Alpha virt. eigenvalues -- 0.39708 0.40121 0.41853 0.44338 0.44667 Alpha virt. eigenvalues -- 0.44772 0.46667 0.50248 0.50376 0.50862 Alpha virt. eigenvalues -- 0.57111 0.57130 0.61241 0.65274 0.65427 Alpha virt. eigenvalues -- 0.82621 0.82666 0.83431 0.84749 0.84926 Alpha virt. eigenvalues -- 0.84947 0.87002 0.87196 0.88880 0.89362 Alpha virt. eigenvalues -- 0.89581 0.93169 0.96686 1.04606 1.04773 Alpha virt. eigenvalues -- 1.09180 1.09259 1.19855 1.24360 1.49430 Alpha virt. eigenvalues -- 1.56822 1.56854 1.86622 1.94064 1.94093 Alpha virt. eigenvalues -- 2.13037 2.13090 2.26873 2.26895 2.53591 Alpha virt. eigenvalues -- 3.98400 4.22329 4.26462 4.26742 4.35631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210152 0.307193 0.365859 0.369142 0.368496 -0.066960 2 C 0.307193 5.362057 -0.029931 -0.029272 -0.029424 0.226631 3 H 0.365859 -0.029931 0.521699 -0.024371 -0.024616 -0.001178 4 H 0.369142 -0.029272 -0.024371 0.503848 -0.023433 -0.001409 5 H 0.368496 -0.029424 -0.024616 -0.023433 0.507573 0.004998 6 Cl -0.066960 0.226631 -0.001178 -0.001409 0.004998 16.955484 7 Cl -0.067094 0.225071 -0.001210 0.004988 -0.001381 -0.072552 8 Cl -0.066587 0.232392 0.005044 -0.001326 -0.001285 -0.072320 7 8 1 C -0.067094 -0.066587 2 C 0.225071 0.232392 3 H -0.001210 0.005044 4 H 0.004988 -0.001326 5 H -0.001381 -0.001285 6 Cl -0.072552 -0.072320 7 Cl 16.962182 -0.072368 8 Cl -0.072368 16.930811 Mulliken atomic charges: 1 1 C -0.420202 2 C -0.264717 3 H 0.188704 4 H 0.201833 5 H 0.199072 6 Cl 0.027306 7 Cl 0.022365 8 Cl 0.045640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169406 2 C -0.264717 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.027306 7 Cl 0.022365 8 Cl 0.045640 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092479 2 C 1.177145 3 H 0.020131 4 H 0.030534 5 H 0.028364 6 Cl -0.393335 7 Cl -0.399534 8 Cl -0.370825 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013450 2 C 1.177145 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.393335 7 Cl -0.399534 8 Cl -0.370825 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2660 Y= -0.0007 Z= 1.9932 Tot= 2.0109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7752 YY= -50.9645 ZZ= -47.4546 XY= -0.0663 XZ= 0.0097 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0437 YY= -1.2331 ZZ= 2.2768 XY= -0.0663 XZ= 0.0097 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9431 YYY= 1.1881 ZZZ= 2.4914 XYY= -1.2907 XXY= -1.1864 XXZ= -2.2043 XZZ= 0.4028 YZZ= -0.0006 YYZ= -2.0155 XYZ= 0.0652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.1515 YYYY= -371.0114 ZZZZ= -231.5356 XXXY= -0.5147 XXXZ= -5.6001 YYYX= -0.1453 YYYZ= -3.7187 ZZZX= 0.4241 ZZZY= 0.0036 XXYY= -123.7225 XXZZ= -100.3524 YYZZ= -100.3456 XXYZ= 3.7171 YYXZ= 5.2666 ZZXY= 0.0031 N-N= 3.574901017515D+02 E-N=-4.175997570538D+03 KE= 1.453632567563D+03 Exact polarizability: 55.412 -0.024 55.340 -0.033 0.001 43.240 Approx polarizability: 82.858 -0.091 82.588 -0.089 0.003 58.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172181 0.000002245 0.000218599 2 6 0.002764497 -0.000050260 -0.000390711 3 1 -0.000038331 0.000029175 0.000103255 4 1 0.000066194 -0.000135776 -0.000067085 5 1 0.000135151 0.000115003 -0.000003834 6 17 -0.000483424 0.000290123 -0.000036766 7 17 -0.000792590 -0.000522609 -0.000232182 8 17 -0.001479315 0.000272099 0.000408724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764497 RMS 0.000696742 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.59909379 A.U. after 9 cycles Convg = 0.4378D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56866-101.56584-101.56445 -10.38037 -10.22339 Alpha occ. eigenvalues -- -9.48565 -9.48271 -9.48127 -7.25013 -7.24730 Alpha occ. eigenvalues -- -7.24591 -7.23940 -7.23930 -7.23642 -7.23632 Alpha occ. eigenvalues -- -7.23496 -7.23485 -0.94626 -0.84010 -0.83748 Alpha occ. eigenvalues -- -0.76154 -0.60579 -0.49702 -0.49600 -0.47071 Alpha occ. eigenvalues -- -0.41682 -0.41661 -0.35347 -0.35216 -0.33122 Alpha occ. eigenvalues -- -0.32129 -0.31959 -0.30809 Alpha virt. eigenvalues -- -0.04533 -0.00023 0.00126 0.10484 0.14702 Alpha virt. eigenvalues -- 0.14954 0.15452 0.30499 0.35161 0.35189 Alpha virt. eigenvalues -- 0.39676 0.40164 0.41844 0.44332 0.44696 Alpha virt. eigenvalues -- 0.44750 0.46667 0.50276 0.50346 0.50864 Alpha virt. eigenvalues -- 0.57116 0.57126 0.61241 0.65274 0.65428 Alpha virt. eigenvalues -- 0.82612 0.82674 0.83433 0.84750 0.84912 Alpha virt. eigenvalues -- 0.84960 0.87003 0.87196 0.88880 0.89355 Alpha virt. eigenvalues -- 0.89589 0.93169 0.96686 1.04606 1.04773 Alpha virt. eigenvalues -- 1.09183 1.09257 1.19855 1.24360 1.49430 Alpha virt. eigenvalues -- 1.56816 1.56860 1.86622 1.94060 1.94098 Alpha virt. eigenvalues -- 2.13046 2.13081 2.26879 2.26890 2.53591 Alpha virt. eigenvalues -- 3.98400 4.22329 4.26461 4.26743 4.35631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210148 0.307194 0.367491 0.366331 0.369678 -0.067127 2 C 0.307194 5.362062 -0.029623 -0.029828 -0.029176 0.223747 3 H 0.367491 -0.029623 0.513138 -0.024832 -0.023596 -0.001321 4 H 0.366331 -0.029828 -0.024832 0.519163 -0.023991 -0.001251 5 H 0.369678 -0.029176 -0.023596 -0.023991 0.500804 0.004973 6 Cl -0.067127 0.223747 -0.001321 -0.001251 0.004973 16.967564 7 Cl -0.066702 0.231332 -0.001239 0.005042 -0.001388 -0.072455 8 Cl -0.066808 0.229011 0.005015 -0.001176 -0.001413 -0.072514 7 8 1 C -0.066702 -0.066808 2 C 0.231332 0.229011 3 H -0.001239 0.005015 4 H 0.005042 -0.001176 5 H -0.001388 -0.001413 6 Cl -0.072455 -0.072514 7 Cl 16.935422 -0.072271 8 Cl -0.072271 16.945499 Mulliken atomic charges: 1 1 C -0.420204 2 C -0.264719 3 H 0.194967 4 H 0.190543 5 H 0.204110 6 Cl 0.018385 7 Cl 0.042260 8 Cl 0.034658 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169416 2 C -0.264719 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.018385 7 Cl 0.042260 8 Cl 0.034658 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092482 2 C 1.177144 3 H 0.025104 4 H 0.021585 5 H 0.032351 6 Cl -0.404458 7 Cl -0.374863 8 Cl -0.384381 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013442 2 C 1.177144 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.404458 7 Cl -0.374863 8 Cl -0.384381 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2665 Z= 1.9932 Tot= 2.0109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8033 YY= -50.9365 ZZ= -47.4546 XY= 0.0937 XZ= -0.0020 YZ= -0.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0718 YY= -1.2050 ZZ= 2.2768 XY= 0.0937 XZ= -0.0020 YZ= -0.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7073 YYY= -0.0487 ZZZ= 2.4912 XYY= -1.7024 XXY= -1.5985 XXZ= -2.1756 XZZ= -0.0018 YZZ= -0.4039 YYZ= -2.0440 XYZ= -0.0937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.8820 YYYY= -371.1864 ZZZZ= -231.5362 XXXY= 0.1966 XXXZ= -5.3523 YYYX= 0.7301 YYYZ= -3.4668 ZZZX= 0.0017 ZZZY= -0.4147 XXYY= -123.2704 XXZZ= -100.3503 YYZZ= -100.3469 XXYZ= 3.8012 YYXZ= 5.3495 ZZXY= 0.0049 N-N= 3.574901017515D+02 E-N=-4.175997587489D+03 KE= 1.453632569088D+03 Exact polarizability: 55.398 0.034 55.353 0.002 0.034 43.240 Approx polarizability: 82.810 0.129 82.636 0.006 0.096 58.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008906 0.000201049 0.000218553 2 6 0.000037020 -0.002795435 -0.000391145 3 1 -0.000008095 -0.000177661 0.000037432 4 1 0.000126748 -0.000040308 0.000049998 5 1 -0.000081150 0.000085689 -0.000054820 6 17 -0.000359819 0.001320244 -0.000277218 7 17 0.000597827 0.000969556 0.000300387 8 17 -0.000321438 0.000436866 0.000116812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795435 RMS 0.000700360 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.59909290 A.U. after 9 cycles Convg = 0.4339D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56816-101.56684-101.56394 -10.38037 -10.22339 Alpha occ. eigenvalues -- -9.48513 -9.48375 -9.48075 -7.24964 -7.24831 Alpha occ. eigenvalues -- -7.24541 -7.23887 -7.23878 -7.23747 -7.23737 Alpha occ. eigenvalues -- -7.23442 -7.23432 -0.94626 -0.84011 -0.83746 Alpha occ. eigenvalues -- -0.76154 -0.60579 -0.49702 -0.49601 -0.47071 Alpha occ. eigenvalues -- -0.41682 -0.41660 -0.35346 -0.35216 -0.33122 Alpha occ. eigenvalues -- -0.32148 -0.31942 -0.30809 Alpha virt. eigenvalues -- -0.04533 -0.00026 0.00128 0.10484 0.14705 Alpha virt. eigenvalues -- 0.14951 0.15451 0.30499 0.35158 0.35194 Alpha virt. eigenvalues -- 0.39702 0.40129 0.41852 0.44336 0.44670 Alpha virt. eigenvalues -- 0.44770 0.46667 0.50250 0.50374 0.50862 Alpha virt. eigenvalues -- 0.57113 0.57128 0.61241 0.65274 0.65428 Alpha virt. eigenvalues -- 0.82619 0.82667 0.83432 0.84747 0.84926 Alpha virt. eigenvalues -- 0.84949 0.87001 0.87197 0.88880 0.89359 Alpha virt. eigenvalues -- 0.89584 0.93169 0.96686 1.04606 1.04772 Alpha virt. eigenvalues -- 1.09181 1.09259 1.19855 1.24360 1.49430 Alpha virt. eigenvalues -- 1.56818 1.56858 1.86622 1.94062 1.94095 Alpha virt. eigenvalues -- 2.13040 2.13087 2.26873 2.26895 2.53591 Alpha virt. eigenvalues -- 3.98400 4.22329 4.26457 4.26747 4.35631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210152 0.307194 0.368287 0.369299 0.365911 -0.066604 2 C 0.307194 5.362061 -0.029465 -0.029239 -0.029923 0.232179 3 H 0.368287 -0.029465 0.508792 -0.023461 -0.024678 -0.001271 4 H 0.369299 -0.029239 -0.023461 0.502945 -0.024281 -0.001350 5 H 0.365911 -0.029923 -0.024678 -0.024281 0.521380 0.005046 6 Cl -0.066604 0.232179 -0.001271 -0.001350 0.005046 16.931572 7 Cl -0.067116 0.224688 -0.001377 0.004985 -0.001211 -0.072400 8 Cl -0.066920 0.227224 0.005000 -0.001402 -0.001177 -0.072307 7 8 1 C -0.067116 -0.066920 2 C 0.224688 0.227224 3 H -0.001377 0.005000 4 H 0.004985 -0.001402 5 H -0.001211 -0.001177 6 Cl -0.072400 -0.072307 7 Cl 16.963779 -0.072534 8 Cl -0.072534 16.953125 Mulliken atomic charges: 1 1 C -0.420203 2 C -0.264719 3 H 0.198173 4 H 0.202506 5 H 0.188932 6 Cl 0.045135 7 Cl 0.021186 8 Cl 0.028990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169408 2 C -0.264719 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.045135 7 Cl 0.021186 8 Cl 0.028990 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092479 2 C 1.177144 3 H 0.027644 4 H 0.031067 5 H 0.020320 6 Cl -0.371278 7 Cl -0.401004 8 Cl -0.391415 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013448 2 C 1.177144 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.371278 7 Cl -0.401004 8 Cl -0.391415 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.2654 Z= 1.9932 Tot= 2.0108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9345 YY= -50.8052 ZZ= -47.4546 XY= -0.0949 XZ= -0.0020 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2030 YY= -1.0738 ZZ= 2.2768 XY= -0.0949 XZ= -0.0020 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7072 YYY= 2.4241 ZZZ= 2.4914 XYY= -1.7025 XXY= -0.7745 XXZ= -2.0453 XZZ= -0.0016 YZZ= 0.4037 YYZ= -2.1745 XYZ= 0.0939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.8126 YYYY= -369.5124 ZZZZ= -231.5357 XXXY= -0.2053 XXXZ= -5.3527 YYYX= -0.7395 YYYZ= -3.9671 ZZZX= 0.0019 ZZZY= 0.4251 XXYY= -123.6416 XXZZ= -100.3518 YYZZ= -100.3461 XXYZ= 3.6342 YYXZ= 5.3492 ZZXY= 0.0030 N-N= 3.574901017515D+02 E-N=-4.175997575344D+03 KE= 1.453632567761D+03 Exact polarizability: 55.351 -0.034 55.401 0.002 -0.034 43.240 Approx polarizability: 82.630 -0.130 82.816 0.006 -0.092 58.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009451 -0.000182114 0.000218472 2 6 0.000036185 0.002680889 -0.000390743 3 1 0.000088547 0.000138229 0.000004389 4 1 -0.000117414 0.000019979 -0.000073849 5 1 0.000066072 -0.000021464 0.000101876 6 17 0.000303031 -0.001353189 0.000438530 7 17 -0.000500648 -0.000948239 -0.000264006 8 17 0.000114777 -0.000334091 -0.000034668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680889 RMS 0.000675299 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.59758976 A.U. after 9 cycles Convg = 0.4191D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 51.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56599-101.56595-101.56594 -10.38078 -10.22783 Alpha occ. eigenvalues -- -9.48286 -9.48282 -9.48281 -7.24746 -7.24742 Alpha occ. eigenvalues -- -7.24741 -7.23656 -7.23652 -7.23651 -7.23646 Alpha occ. eigenvalues -- -7.23642 -7.23642 -0.94638 -0.83844 -0.83842 Alpha occ. eigenvalues -- -0.76456 -0.60690 -0.49783 -0.49782 -0.47259 Alpha occ. eigenvalues -- -0.41962 -0.41961 -0.35218 -0.35217 -0.33094 Alpha occ. eigenvalues -- -0.32025 -0.32024 -0.30769 Alpha virt. eigenvalues -- -0.04474 0.00033 0.00035 0.09923 0.14277 Alpha virt. eigenvalues -- 0.14277 0.15121 0.30664 0.35144 0.35147 Alpha virt. eigenvalues -- 0.40044 0.40046 0.41842 0.44386 0.44673 Alpha virt. eigenvalues -- 0.44673 0.46433 0.50451 0.50452 0.50852 Alpha virt. eigenvalues -- 0.57056 0.57061 0.60970 0.65236 0.65237 Alpha virt. eigenvalues -- 0.82501 0.82503 0.83390 0.84769 0.84775 Alpha virt. eigenvalues -- 0.84849 0.86952 0.86957 0.88925 0.89413 Alpha virt. eigenvalues -- 0.89426 0.92669 0.96610 1.04680 1.04681 Alpha virt. eigenvalues -- 1.09152 1.09156 1.19866 1.24194 1.49283 Alpha virt. eigenvalues -- 1.56670 1.56679 1.86379 1.93859 1.93865 Alpha virt. eigenvalues -- 2.12940 2.12955 2.26478 2.26488 2.53325 Alpha virt. eigenvalues -- 3.98305 4.22093 4.26642 4.26650 4.35514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213147 0.307571 0.366521 0.366490 0.366505 -0.066881 2 C 0.307571 5.359184 -0.029277 -0.029265 -0.029281 0.228673 3 H 0.366521 -0.029277 0.517393 -0.024737 -0.024728 -0.001183 4 H 0.366490 -0.029265 -0.024737 0.517438 -0.024732 -0.001189 5 H 0.366505 -0.029281 -0.024728 -0.024732 0.517423 0.005079 6 Cl -0.066881 0.228673 -0.001183 -0.001189 0.005079 16.944216 7 Cl -0.066920 0.228691 -0.001196 0.005083 -0.001189 -0.072403 8 Cl -0.066873 0.228754 0.005076 -0.001178 -0.001184 -0.072392 7 8 1 C -0.066920 -0.066873 2 C 0.228691 0.228754 3 H -0.001196 0.005076 4 H 0.005083 -0.001178 5 H -0.001189 -0.001184 6 Cl -0.072403 -0.072392 7 Cl 16.944271 -0.072388 8 Cl -0.072388 16.944035 Mulliken atomic charges: 1 1 C -0.419560 2 C -0.265050 3 H 0.192131 4 H 0.192091 5 H 0.192107 6 Cl 0.036079 7 Cl 0.036050 8 Cl 0.036150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156770 2 C -0.265050 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.036079 7 Cl 0.036050 8 Cl 0.036150 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.085855 2 C 1.169245 3 H 0.021520 4 H 0.021479 5 H 0.021509 6 Cl -0.382578 7 Cl -0.382659 8 Cl -0.382661 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021346 2 C 1.169245 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.382578 7 Cl -0.382659 8 Cl -0.382661 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.8323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 1.7855 Tot= 1.7855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8097 YY= -50.8111 ZZ= -47.6345 XY= -0.0006 XZ= -0.0017 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0579 YY= -1.0593 ZZ= 2.1172 XY= -0.0006 XZ= -0.0017 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7893 YYY= 1.2452 ZZZ= 1.5125 XYY= -1.7850 XXY= -1.2437 XXZ= -2.4237 XZZ= -0.0013 YZZ= -0.0004 YYZ= -2.4226 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.9024 YYYY= -369.8973 ZZZZ= -233.4960 XXXY= -0.0038 XXXZ= -5.4287 YYYX= -0.0050 YYYZ= -3.7717 ZZZX= 0.0034 ZZZY= 0.0045 XXYY= -123.3062 XXZZ= -100.4159 YYZZ= -100.4098 XXYZ= 3.7716 YYXZ= 5.4274 ZZXY= 0.0039 N-N= 3.574901017515D+02 E-N=-4.175971957160D+03 KE= 1.453631214897D+03 Exact polarizability: 55.409 0.000 55.408 0.002 0.001 43.282 Approx polarizability: 82.818 0.000 82.816 0.005 0.003 58.239 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014053 0.000005638 0.000360953 2 6 0.000031226 -0.000053611 -0.001585709 3 1 -0.000043308 -0.000003447 -0.000034776 4 1 0.000058967 0.000048182 -0.000068351 5 1 0.000017404 -0.000039259 -0.000033575 6 17 0.000060004 -0.000301333 0.000488555 7 17 0.000233070 0.000233499 0.000425721 8 17 -0.000371417 0.000110331 0.000447182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585709 RMS 0.000389371 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. 93 basis functions, 224 primitive gaussians, 93 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 357.4901017515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 357.4901017515 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) = -1458.60055360 A.U. after 9 cycles Convg = 0.4152D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 93 NOA= 33 NOB= 33 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 51.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56669-101.56665-101.56665 -10.37996 -10.21896 Alpha occ. eigenvalues -- -9.48361 -9.48358 -9.48356 -7.24816 -7.24813 Alpha occ. eigenvalues -- -7.24811 -7.23734 -7.23730 -7.23730 -7.23724 Alpha occ. eigenvalues -- -7.23720 -7.23719 -0.94611 -0.83917 -0.83914 Alpha occ. eigenvalues -- -0.75856 -0.60466 -0.49531 -0.49530 -0.46881 Alpha occ. eigenvalues -- -0.41370 -0.41369 -0.35324 -0.35323 -0.33114 Alpha occ. eigenvalues -- -0.32088 -0.32087 -0.30879 Alpha virt. eigenvalues -- -0.04580 0.00060 0.00062 0.11059 0.15374 Alpha virt. eigenvalues -- 0.15375 0.15777 0.30353 0.35206 0.35209 Alpha virt. eigenvalues -- 0.39838 0.39840 0.41746 0.44387 0.44720 Alpha virt. eigenvalues -- 0.44720 0.46899 0.50246 0.50248 0.50706 Alpha virt. eigenvalues -- 0.57178 0.57183 0.61518 0.65464 0.65465 Alpha virt. eigenvalues -- 0.82774 0.82776 0.83467 0.84742 0.85031 Alpha virt. eigenvalues -- 0.85037 0.87287 0.87292 0.88825 0.89516 Alpha virt. eigenvalues -- 0.89529 0.93648 0.96779 1.04699 1.04699 Alpha virt. eigenvalues -- 1.09283 1.09287 1.19838 1.24528 1.49580 Alpha virt. eigenvalues -- 1.56996 1.57005 1.86864 1.94290 1.94297 Alpha virt. eigenvalues -- 2.13173 2.13189 2.27281 2.27291 2.53858 Alpha virt. eigenvalues -- 3.98493 4.22571 4.26552 4.26559 4.35750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207541 0.306516 0.369149 0.369128 0.369137 -0.066841 2 C 0.306516 5.364924 -0.029793 -0.029781 -0.029797 0.227387 3 H 0.369149 -0.029793 0.504644 -0.023557 -0.023550 -0.001405 4 H 0.369128 -0.029781 -0.023557 0.504653 -0.023551 -0.001411 5 H 0.369137 -0.029797 -0.023550 -0.023551 0.504662 0.004944 6 Cl -0.066841 0.227387 -0.001405 -0.001411 0.004944 16.954755 7 Cl -0.066883 0.227404 -0.001418 0.004948 -0.001410 -0.072433 8 Cl -0.066832 0.227467 0.004941 -0.001400 -0.001406 -0.072422 7 8 1 C -0.066883 -0.066832 2 C 0.227404 0.227467 3 H -0.001418 0.004941 4 H 0.004948 -0.001400 5 H -0.001410 -0.001406 6 Cl -0.072433 -0.072422 7 Cl 16.954824 -0.072418 8 Cl -0.072418 16.954569 Mulliken atomic charges: 1 1 C -0.420916 2 C -0.264329 3 H 0.200988 4 H 0.200972 5 H 0.200971 6 Cl 0.027426 7 Cl 0.027387 8 Cl 0.027500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182015 2 C -0.264329 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl 0.027426 7 Cl 0.027387 8 Cl 0.027500 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099315 2 C 1.184903 3 H 0.031233 4 H 0.031215 5 H 0.031228 6 Cl -0.393032 7 Cl -0.393123 8 Cl -0.393110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005639 2 C 1.184903 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 Cl -0.393032 7 Cl -0.393123 8 Cl -0.393110 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 788.7410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 2.2009 Tot= 2.2009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9280 YY= -50.9294 ZZ= -47.2751 XY= -0.0007 XZ= -0.0019 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2172 YY= -1.2186 ZZ= 2.4358 XY= -0.0007 XZ= -0.0019 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6255 YYY= 1.1313 ZZZ= 3.4692 XYY= -1.6211 XXY= -1.1298 XXZ= -1.7975 XZZ= -0.0013 YZZ= -0.0004 YYZ= -1.7963 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.7912 YYYY= -370.7863 ZZZZ= -229.5826 XXXY= -0.0041 XXXZ= -5.2747 YYYX= -0.0052 YYYZ= -3.6644 ZZZX= 0.0028 ZZZY= 0.0041 XXYY= -123.6026 XXZZ= -100.2874 YYZZ= -100.2812 XXYZ= 3.6639 YYXZ= 5.2728 ZZXY= 0.0040 N-N= 3.574901017515D+02 E-N=-4.176023373535D+03 KE= 1.453633949646D+03 Exact polarizability: 55.340 0.000 55.340 0.002 0.001 43.206 Approx polarizability: 82.621 0.000 82.619 0.005 0.002 58.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014731 0.000006029 0.000078530 2 6 0.000031949 -0.000053968 0.000808590 3 1 0.000115542 -0.000035853 0.000084741 4 1 -0.000049051 -0.000073659 0.000050927 5 1 -0.000033773 0.000114740 0.000085873 6 17 -0.000113027 0.000218600 -0.000334678 7 17 -0.000131102 -0.000176492 -0.000398127 8 17 0.000164732 0.000000604 -0.000375856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808590 RMS 0.000229666 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= 1.5853696626D-04 Isotropic polarizability= 51.33 Bohr**3. 1 2 3 1 0.553744D+02 2 0.733724D-05 0.553739D+02 3 0.163509D-02 0.787456D-03 0.432402D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.1958709256D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 8.8458351429D-04 Max difference in off-diagonal hyperpolarizabilities= 8.1279700774D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.181085D+02 K= 2 block: 1 2 1 0.125117D+02 2 0.180512D+02 -0.125455D+02 K= 3 block: 1 2 3 1 0.180217D+02 2 0.215802D-01 0.180355D+02 3 0.357374D-01 0.210684D-01 0.201369D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.7117 -12.1506 -0.0034 -0.0031 0.0024 6.0473 Low frequencies --- 239.5245 239.9740 308.2266 Diagonal vibrational polarizability: 10.1184471 10.1163622 2.3367833 Diagonal vibrational hyperpolarizability: -23.1369009 -16.1226647 34.5028449 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 -- 239.5233 239.9737 308.2251 Red. masses -- 9.8361 9.8364 1.0184 Frc consts -- 0.3325 0.3337 0.0570 IR Inten -- 0.1801 0.1802 0.0002 Raman Activ -- 3.9699 3.9726 0.0009 Depolar (P) -- 0.7500 0.7500 0.7126 Depolar (U) -- 0.8571 0.8571 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.34 0.00 -0.34 -0.03 0.00 0.00 0.00 0.00 2 6 -0.01 0.08 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 3 1 -0.03 0.44 -0.07 -0.43 -0.05 -0.23 0.12 0.57 0.00 4 1 -0.04 0.43 -0.17 -0.44 -0.02 0.18 0.43 -0.38 0.00 5 1 -0.03 0.43 0.24 -0.43 -0.04 0.06 -0.55 -0.18 0.00 6 17 -0.13 0.15 0.14 0.27 0.13 0.03 -0.01 0.00 0.00 7 17 0.25 -0.05 -0.10 0.07 -0.24 0.11 0.01 -0.01 0.00 8 17 -0.11 -0.28 -0.04 -0.16 0.12 -0.14 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 344.7017 344.9931 345.9100 Red. masses -- 4.3710 4.3668 13.6720 Frc consts -- 0.3060 0.3062 0.9638 IR Inten -- 1.9596 1.9657 1.5895 Raman Activ -- 2.7996 2.7880 7.0191 Depolar (P) -- 0.7455 0.7498 0.3395 Depolar (U) -- 0.8542 0.8570 0.5069 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.27 -0.01 0.27 -0.11 0.00 0.01 0.03 0.39 2 6 -0.03 -0.08 -0.01 -0.08 0.03 0.00 0.00 -0.01 0.33 3 1 0.16 0.41 0.06 0.40 -0.17 0.39 0.01 0.06 0.38 4 1 0.15 0.42 -0.39 0.42 -0.17 -0.13 0.01 0.04 0.35 5 1 0.19 0.41 0.29 0.42 -0.16 -0.26 0.00 0.04 0.42 6 17 0.08 -0.09 0.10 0.03 0.11 -0.08 0.10 -0.29 -0.08 7 17 -0.12 -0.10 -0.11 0.02 -0.09 -0.04 0.18 0.21 -0.10 8 17 0.00 0.08 0.03 -0.15 0.02 0.12 -0.29 0.07 -0.09 7 8 9 A A A Frequencies -- 518.6540 689.3443 689.4784 Red. masses -- 7.5957 4.9338 4.9282 Frc consts -- 1.2039 1.3814 1.3803 IR Inten -- 13.6590 145.4097 145.4200 Raman Activ -- 13.9348 8.2436 8.2510 Depolar (P) -- 0.0006 0.7500 0.7500 Depolar (U) -- 0.0012 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.45 0.06 0.03 0.00 -0.03 0.06 0.00 2 6 0.00 0.00 0.29 0.48 0.24 0.00 -0.24 0.48 0.00 3 1 0.00 0.00 0.45 -0.14 -0.10 -0.49 0.06 -0.17 0.39 4 1 0.00 0.00 0.45 -0.15 -0.06 0.58 0.10 -0.17 0.23 5 1 0.00 0.00 0.45 -0.18 -0.08 -0.09 0.07 -0.13 -0.62 6 17 -0.05 0.15 -0.10 -0.02 -0.02 0.01 0.04 -0.10 0.04 7 17 -0.10 -0.11 -0.10 -0.07 -0.07 -0.03 -0.01 -0.04 -0.01 8 17 0.15 -0.03 -0.10 -0.08 0.00 0.03 0.06 -0.03 -0.02 10 11 12 A A A Frequencies -- 1080.0634 1117.5933 1117.9036 Red. masses -- 6.3670 1.5141 1.5140 Frc consts -- 4.3761 1.1143 1.1147 IR Inten -- 22.1649 60.7328 60.7743 Raman Activ -- 1.1221 0.4093 0.3945 Depolar (P) -- 0.1410 0.7499 0.7498 Depolar (U) -- 0.2472 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.35 0.04 0.16 0.00 -0.16 0.04 0.00 2 6 0.00 0.00 0.60 -0.04 -0.14 0.00 0.14 -0.04 0.00 3 1 -0.01 0.00 -0.41 -0.07 -0.31 -0.04 0.10 -0.04 0.72 4 1 0.01 0.01 -0.41 0.05 -0.17 0.64 0.25 -0.16 -0.32 5 1 0.01 -0.01 -0.42 -0.14 -0.14 -0.60 0.28 0.03 -0.39 6 17 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 17 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1441.7491 1507.1516 1507.7318 Red. masses -- 1.2218 1.0426 1.0423 Frc consts -- 1.4963 1.3954 1.3960 IR Inten -- 7.3685 3.2256 3.1703 Raman Activ -- 5.9114 13.1489 13.1651 Depolar (P) -- 0.5197 0.7500 0.7500 Depolar (U) -- 0.6840 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 -0.05 0.00 -0.05 0.00 0.00 2 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 3 1 0.22 -0.05 0.53 0.17 0.68 0.07 -0.13 0.17 -0.36 4 1 -0.15 -0.17 0.52 -0.43 0.22 0.27 0.33 -0.44 0.24 5 1 -0.07 0.21 0.52 0.27 -0.07 -0.34 0.62 0.26 0.12 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3081.4334 3167.0265 3167.5250 Red. masses -- 1.0331 1.1050 1.1050 Frc consts -- 5.7795 6.5301 6.5319 IR Inten -- 2.2456 3.2629 3.2738 Raman Activ -- 112.1299 69.8899 69.9322 Depolar (P) -- 0.0000 0.7500 0.7500 Depolar (U) -- 0.0000 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.07 0.06 0.00 -0.06 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.54 -0.11 -0.18 0.68 -0.13 -0.24 0.33 -0.08 -0.12 4 1 -0.36 -0.41 -0.18 0.02 0.05 0.02 0.51 0.57 0.27 5 1 -0.17 0.52 -0.19 0.19 -0.61 0.22 -0.15 0.40 -0.15 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 131.93003 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 780.28882 780.323791090.69155 X 0.99999 -0.00337 -0.00007 Y 0.00337 0.99999 -0.00005 Z 0.00007 0.00005 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) 0.11100 0.11100 0.07941 Rotational constants (GHZ): 2.31291 2.31281 1.65468 Zero-point vibrational energy 125063.5 (Joules/Mol) 29.89089 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 344.62 345.27 443.47 495.95 496.37 (Kelvin) 497.69 746.23 991.81 992.00 1553.97 1607.97 1608.41 2074.35 2168.45 2169.29 4433.49 4556.64 4557.36 Zero-point correction= 0.047634 (Hartree/Particle) Thermal correction to Energy= 0.053513 Thermal correction to Enthalpy= 0.054457 Thermal correction to Gibbs Free Energy= 0.017136 Sum of electronic and zero-point Energies= -1458.551360 Sum of electronic and thermal Energies= -1458.545482 Sum of electronic and thermal Enthalpies= -1458.544538 Sum of electronic and thermal Free Energies= -1458.581859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.580 19.908 78.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.544 Rotational 0.889 2.981 27.987 Vibrational 31.802 13.946 10.018 Vibration 1 0.657 1.780 1.806 Vibration 2 0.657 1.779 1.803 Vibration 3 0.698 1.658 1.372 Vibration 4 0.723 1.586 1.190 Vibration 5 0.723 1.585 1.189 Vibration 6 0.724 1.584 1.185 Vibration 7 0.874 1.209 0.613 Q Log10(Q) Ln(Q) Total Bot 0.131257D-07 -7.881878 -18.148696 Total V=0 0.106726D+15 14.028270 32.301286 Vib (Bot) 0.755420D-21 -21.121812 -48.634769 Vib (Bot) 1 0.818807D+00 -0.086818 -0.199907 Vib (Bot) 2 0.817103D+00 -0.087723 -0.201990 Vib (Bot) 3 0.614120D+00 -0.211747 -0.487565 Vib (Bot) 4 0.537075D+00 -0.269965 -0.621618 Vib (Bot) 5 0.536521D+00 -0.270413 -0.622649 Vib (Bot) 6 0.534785D+00 -0.271821 -0.625891 Vib (Bot) 7 0.311601D+00 -0.506401 -1.166033 Vib (V=0) 0.614239D+01 0.788337 1.815213 Vib (V=0) 1 0.145940D+01 0.164174 0.378024 Vib (V=0) 2 0.145794D+01 0.163741 0.377027 Vib (V=0) 3 0.129192D+01 0.111237 0.256133 Vib (V=0) 4 0.123379D+01 0.091242 0.210092 Vib (V=0) 5 0.123339D+01 0.091099 0.209763 Vib (V=0) 6 0.123212D+01 0.090652 0.208733 Vib (V=0) 7 0.108915D+01 0.037087 0.085395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.595622D+08 7.774971 17.902532 Rotational 0.291717D+06 5.464962 12.583541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222651 -0.000013008 0.000008697 2 6 0.000395594 -0.000041622 -0.000046478 3 1 -0.000020163 -0.000043866 -0.000011966 4 1 0.000013538 -0.000005153 -0.000015410 5 1 -0.000021327 0.000017874 0.000039248 6 17 -0.000083151 0.000016273 -0.000048141 7 17 -0.000019961 -0.000045546 0.000040510 8 17 -0.000041878 0.000115049 0.000033540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395594 RMS 0.000101071 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000223( 1) -0.000013( 9) 0.000009( 17) 2 C 0.000396( 2) -0.000042( 10) -0.000046( 18) 3 H -0.000020( 3) -0.000044( 11) -0.000012( 19) 4 H 0.000014( 4) -0.000005( 12) -0.000015( 20) 5 H -0.000021( 5) 0.000018( 13) 0.000039( 21) 6 Cl -0.000083( 6) 0.000016( 14) -0.000048( 22) 7 Cl -0.000020( 7) -0.000046( 15) 0.000041( 23) 8 Cl -0.000042( 8) 0.000115( 16) 0.000034( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000395594 RMS 0.000101071 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 --- 0.00417 0.02084 0.02088 0.04445 0.06303 Eigenvalues --- 0.06314 0.10195 0.10208 0.14446 0.14454 Eigenvalues --- 0.16166 0.24370 0.32142 0.32157 0.40193 Eigenvalues --- 0.68951 0.84083 0.84109 Angle between quadratic step and forces= 65.54 degrees. Linear search not attempted -- first point. TrRot= 0.000043 0.000015 0.000016 -0.000016 -0.000112 -0.000016 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.35013 -0.00022 0.00000 -0.00021 -0.00017 -3.35030 Y1 -0.00004 -0.00001 0.00000 -0.00010 0.00002 -0.00002 Z1 0.00000 0.00001 0.00000 0.00028 -0.00008 -0.00008 X2 -0.47852 0.00040 0.00000 0.00083 0.00087 -0.47765 Y2 -0.00033 -0.00004 0.00000 -0.00004 0.00000 -0.00034 Z2 0.00015 -0.00005 0.00000 -0.00047 -0.00051 -0.00036 X3 -4.03976 -0.00002 0.00000 -0.00056 -0.00046 -4.04022 Y3 1.94659 -0.00004 0.00000 -0.00033 -0.00018 1.94641 Z3 -0.00158 -0.00001 0.00000 0.00133 0.00089 -0.00069 X4 -4.04085 0.00001 0.00000 0.00095 0.00077 -4.04008 Y4 -0.97171 -0.00001 0.00000 -0.00090 -0.00075 -0.97246 Z4 1.68625 -0.00002 0.00000 0.00023 -0.00021 1.68604 X5 -4.04005 -0.00002 0.00000 -0.00117 -0.00097 -4.04102 Y5 -0.97431 0.00002 0.00000 0.00054 0.00069 -0.97362 Z5 -1.68511 0.00004 0.00000 0.00043 0.00000 -1.68511 X6 0.68829 -0.00008 0.00000 -0.00056 -0.00078 0.68751 Y6 1.60419 0.00002 0.00000 0.00016 0.00016 1.60435 Z6 2.77740 -0.00005 0.00000 -0.00022 -0.00013 2.77727 X7 0.68732 -0.00002 0.00000 0.00070 0.00111 0.68843 Y7 1.60335 -0.00005 0.00000 -0.00023 -0.00024 1.60311 Z7 -2.77795 0.00004 0.00000 -0.00002 0.00008 -2.77787 X8 0.68867 -0.00004 0.00000 -0.00032 -0.00038 0.68829 Y8 -3.20744 0.00012 0.00000 0.00032 0.00031 -3.20713 Z8 0.00052 0.00003 0.00000 -0.00013 -0.00004 0.00048 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-2.890972D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl3|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,1,1-Trichloroethane (CH3CCl3)| |0,1|C,-1.7728135586,-0.0000202057,0.0000001962|C,-0.2532237768,-0.000 1753658,0.0000782135|H,-2.1377489567,1.030090206,-0.0008360028|H,-2.13 83266449,-0.5142048665,0.8923242519|H,-2.137901783,-0.5155809589,-0.89 1721802|Cl,0.3642252684,0.8489016227,1.4697369168|Cl,0.3637118638,0.84 84562568,-1.470025914|Cl,0.3644276559,-1.697306759,0.0002750616||Versi on=x86-Win32-G03RevB.04|State=1-A|HF=-1458.5989945|RMSD=2.691e-009|RMS F=1.011e-004|Dipole=-0.7842111,-0.0003081,0.0000381|DipoleDeriv=-0.074 6789,0.0000751,0.0000174,0.0001528,-0.1014505,-0.0000782,-0.0001399,0. 0000795,-0.101311,0.6333886,-0.000198,0.0001464,-0.0001004,1.4486545,0 .0001752,0.0003342,-0.0000514,1.4486423,0.0316241,0.0436688,-0.0000407 ,0.0428892,-0.04134,0.0000917,-0.0000441,0.0000691,0.0888245,0.0316208 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00004051,0.00004188,-0.00011505,-0.00003354|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 14 minutes 50.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 00:39:42 2010.