Entering Gaussian System, Link 0=g03 Input=a0011.gjf Output=a0011.log Initial command: l1.exe .\gxx.inp a0011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1364. 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; ------------------------------ Tetrachloroethylene(Cl2C=CCl2) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36607 0.56511 0. Cl 2.09736 0.55085 0. Cl -0.35475 2.13927 -0.00001 C -0.36607 -0.56511 0.00001 Cl 0.35475 -2.13928 0.00001 Cl -2.09736 -0.55085 0. 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 0.366071 0.565110 0.000003 2 17 0 2.097358 0.550848 -0.000004 3 17 0 -0.354752 2.139274 -0.000012 4 6 0 -0.366070 -0.565111 0.000009 5 17 0 0.354750 -2.139277 0.000010 6 17 0 -2.097357 -0.550846 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.731347 0.000000 3 Cl 1.731351 2.921634 0.000000 4 C 1.346637 2.704412 2.704409 0.000000 5 Cl 2.704410 3.205223 4.336979 1.731352 0.000000 6 Cl 2.704410 4.336977 3.205217 1.731346 2.921633 6 6 Cl 0.000000 Stoichiometry C2Cl4 Framework group C1[X(C2Cl4)] Deg. of freedom 12 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 0.673318 -0.000004 0.000003 2 17 0 1.602608 -1.460820 -0.000004 3 17 0 1.602613 1.460814 -0.000012 4 6 0 -0.673318 0.000003 0.000009 5 17 0 -1.602615 -1.460813 0.000010 6 17 0 -1.602605 1.460820 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6931067 1.3654062 0.7558505 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.272386948476 -0.000008367200 0.000005757261 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.272386948476 -0.000008367200 0.000005757261 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.272386948476 -0.000008367200 0.000005757261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.272386948476 -0.000008367200 0.000005757261 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 3.028489785815 -2.760549397199 -0.000007349124 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 Cl2 Shell 6 SP 6 bf 17 - 20 3.028489785815 -2.760549397199 -0.000007349124 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 Cl2 Shell 7 SP 3 bf 21 - 24 3.028489785815 -2.760549397199 -0.000007349124 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 Cl2 Shell 8 SP 1 bf 25 - 28 3.028489785815 -2.760549397199 -0.000007349124 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 3.028489785815 -2.760549397199 -0.000007349124 0.7500000000D+00 0.1000000000D+01 Atom Cl3 Shell 10 S 6 bf 35 - 35 3.028498732288 2.760537964887 -0.000023282350 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 Cl3 Shell 11 SP 6 bf 36 - 39 3.028498732288 2.760537964887 -0.000023282350 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 Cl3 Shell 12 SP 3 bf 40 - 43 3.028498732288 2.760537964887 -0.000023282350 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 Cl3 Shell 13 SP 1 bf 44 - 47 3.028498732288 2.760537964887 -0.000023282350 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 14 D 1 bf 48 - 53 3.028498732288 2.760537964887 -0.000023282350 0.7500000000D+00 0.1000000000D+01 Atom C4 Shell 15 S 6 bf 54 - 54 -1.272387255898 0.000006200289 0.000016927810 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 C4 Shell 16 SP 3 bf 55 - 58 -1.272387255898 0.000006200289 0.000016927810 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 C4 Shell 17 SP 1 bf 59 - 62 -1.272387255898 0.000006200289 0.000016927810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 18 D 1 bf 63 - 68 -1.272387255898 0.000006200289 0.000016927810 0.8000000000D+00 0.1000000000D+01 Atom Cl5 Shell 19 S 6 bf 69 - 69 -3.028503877875 -2.760537427974 0.000018881220 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 Cl5 Shell 20 SP 6 bf 70 - 73 -3.028503877875 -2.760537427974 0.000018881220 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 Cl5 Shell 21 SP 3 bf 74 - 77 -3.028503877875 -2.760537427974 0.000018881220 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 Cl5 Shell 22 SP 1 bf 78 - 81 -3.028503877875 -2.760537427974 0.000018881220 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 23 D 1 bf 82 - 87 -3.028503877875 -2.760537427974 0.000018881220 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 24 S 6 bf 88 - 88 -3.028484531726 2.760549625078 0.000003743758 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 25 SP 6 bf 89 - 92 -3.028484531726 2.760549625078 0.000003743758 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 26 SP 3 bf 93 - 96 -3.028484531726 2.760549625078 0.000003743758 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 27 SP 1 bf 97 - 100 -3.028484531726 2.760549625078 0.000003743758 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 28 D 1 bf 101 - 106 -3.028484531726 2.760549625078 0.000003743758 0.7500000000D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) (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) (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) = -1916.94940464 A.U. after 12 cycles Convg = 0.5832D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 21 IRICut= 21 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 14 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 126 with in-core refinement. Isotropic polarizability for W= 0.000000 61.79 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) 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58620-101.58620-101.58620-101.58620 -10.33381 Alpha occ. eigenvalues -- -10.33303 -9.50245 -9.50243 -9.50243 -9.50242 Alpha occ. eigenvalues -- -7.26711 -7.26708 -7.26708 -7.26706 -7.25637 Alpha occ. eigenvalues -- -7.25636 -7.25636 -7.25635 -7.25593 -7.25593 Alpha occ. eigenvalues -- -7.25591 -7.25591 -0.96522 -0.91275 -0.87137 Alpha occ. eigenvalues -- -0.84946 -0.73983 -0.57366 -0.51595 -0.51448 Alpha occ. eigenvalues -- -0.45400 -0.44553 -0.38792 -0.36956 -0.35846 Alpha occ. eigenvalues -- -0.35472 -0.35003 -0.34374 -0.31645 -0.26167 Alpha virt. eigenvalues -- -0.04021 -0.02457 -0.02033 -0.01053 0.12077 Alpha virt. eigenvalues -- 0.25214 0.26221 0.31526 0.32016 0.36783 Alpha virt. eigenvalues -- 0.38264 0.38277 0.39436 0.40458 0.41447 Alpha virt. eigenvalues -- 0.42502 0.42586 0.44611 0.47411 0.49655 Alpha virt. eigenvalues -- 0.51422 0.52743 0.53616 0.53989 0.58731 Alpha virt. eigenvalues -- 0.68119 0.74867 0.75353 0.76864 0.77307 Alpha virt. eigenvalues -- 0.82086 0.82180 0.83657 0.83895 0.84026 Alpha virt. eigenvalues -- 0.85559 0.86227 0.86472 0.87117 0.88118 Alpha virt. eigenvalues -- 0.99417 1.01226 1.03732 1.04070 1.06502 Alpha virt. eigenvalues -- 1.13098 1.14308 1.20156 1.34221 1.40230 Alpha virt. eigenvalues -- 1.44718 1.60365 1.87430 1.91166 1.93482 Alpha virt. eigenvalues -- 1.98914 2.25094 2.27060 2.53005 2.65100 Alpha virt. eigenvalues -- 3.91803 4.04764 4.22517 4.26396 4.29763 Alpha virt. eigenvalues -- 4.37410 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.58620-101.58620-101.58620-101.58620 -10.33381 1 1 C 1S 0.00000 0.00000 -0.00001 0.00000 0.70196 2 2S 0.00002 -0.00002 -0.00010 0.00012 0.03406 3 2PX 0.00001 0.00000 -0.00001 0.00004 0.00064 4 2PY -0.00007 0.00003 -0.00001 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00004 0.00021 0.00000 -0.00723 7 3PX 0.00001 -0.00003 -0.00016 0.00004 -0.00148 8 3PY -0.00001 0.00001 0.00000 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0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 95 3PY 0.00000 0.00000 0.00000 -0.00036 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00004 0.00000 0.00045 0.00000 98 4PX -0.00001 0.00000 0.00000 0.00000 0.00060 99 4PY 0.00000 0.00043 0.00000 -0.00242 0.00000 100 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YY 0.00000 0.00000 0.00000 -0.00001 0.00000 103 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.80677 77 3PZ 0.00000 1.08064 78 4S 0.00000 0.00000 0.27081 79 4PX 0.00000 0.00000 0.00000 0.21284 80 4PY 0.18051 0.00000 0.00000 0.00000 0.12162 81 4PZ 0.00000 0.34996 0.00000 0.00000 0.00000 82 5XX 0.00000 0.00000 -0.00318 0.00000 0.00000 83 5YY 0.00000 0.00000 -0.00879 0.00000 0.00000 84 5ZZ 0.00000 0.00000 -0.00024 0.00000 0.00000 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 -0.00001 0.00000 0.00016 90 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2PY 0.00000 0.00000 0.00004 0.00000 0.00043 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00036 0.00000 0.00045 0.00000 -0.00242 94 3PX 0.00000 0.00000 0.00000 0.00060 0.00000 95 3PY -0.00246 0.00000 -0.00157 0.00000 -0.01667 96 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 97 4S -0.00157 0.00000 0.00161 0.00000 -0.00098 98 4PX 0.00000 0.00000 0.00000 0.00205 0.00000 99 4PY -0.01667 0.00000 -0.00098 0.00000 -0.02593 100 4PZ 0.00000 -0.00083 0.00000 0.00000 0.00000 101 5XX -0.00001 0.00000 0.00008 0.00000 -0.00015 102 5YY 0.00006 0.00000 -0.00028 0.00000 -0.00008 103 5ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 104 5XY 0.00000 0.00000 0.00000 0.00006 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PZ 0.29637 82 5XX 0.00000 0.00174 83 5YY 0.00000 0.00003 0.00473 84 5ZZ 0.00000 0.00022 -0.00029 0.00175 85 5XY 0.00000 0.00000 0.00000 0.00000 0.00450 86 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 -0.00001 0.00006 0.00000 0.00000 96 3PZ -0.00083 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00008 -0.00028 0.00002 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 99 4PY 0.00000 -0.00015 -0.00008 0.00001 0.00000 100 4PZ -0.00203 0.00000 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ -0.00004 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 5XZ 0.00096 87 5YZ 0.00000 0.00205 88 6 Cl 1S 0.00000 0.00000 2.16085 89 2S 0.00000 0.00000 -0.16517 2.38903 90 2PX 0.00000 0.00000 0.00000 0.00000 2.11264 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00057 -0.15328 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.10540 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00228 -0.07194 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 -0.01338 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 0.00006 -0.00424 0.00000 102 5YY 0.00000 0.00000 0.00006 -0.00468 0.00000 103 5ZZ 0.00000 0.00000 0.00006 -0.00380 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 2.08746 92 2PZ 0.00000 2.12750 93 3S 0.00000 0.00000 1.24873 94 3PX 0.00000 0.00000 0.00000 0.98132 95 3PY -0.08366 0.00000 0.00000 0.00000 0.80677 96 3PZ 0.00000 -0.11824 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.42601 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.27669 0.00000 99 4PY -0.00902 0.00000 0.00000 0.00000 0.18051 100 4PZ 0.00000 -0.01665 0.00000 0.00000 0.00000 101 5XX 0.00000 0.00000 -0.01028 0.00000 0.00000 102 5YY 0.00000 0.00000 -0.00511 0.00000 0.00000 103 5ZZ 0.00000 0.00000 -0.01460 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 1.08064 97 4S 0.00000 0.27081 98 4PX 0.00000 0.00000 0.21284 99 4PY 0.00000 0.00000 0.00000 0.12161 100 4PZ 0.34996 0.00000 0.00000 0.00000 0.29637 101 5XX 0.00000 -0.00318 0.00000 0.00000 0.00000 102 5YY 0.00000 -0.00879 0.00000 0.00000 0.00000 103 5ZZ 0.00000 -0.00024 0.00000 0.00000 0.00000 104 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 5XX 0.00174 102 5YY 0.00003 0.00473 103 5ZZ 0.00022 -0.00029 0.00175 104 5XY 0.00000 0.00000 0.00000 0.00450 105 5XZ 0.00000 0.00000 0.00000 0.00000 0.00096 106 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 106 5YZ 0.00205 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.70513 3 2PX 0.70936 4 2PY 0.57676 5 2PZ 0.68734 6 3S 0.54365 7 3PX 0.24511 8 3PY 0.23339 9 3PZ 0.44421 10 4XX 0.01173 11 4YY 0.01656 12 4ZZ -0.02618 13 4XY 0.01782 14 4XZ 0.01071 15 4YZ 0.00706 16 2 Cl 1S 1.99865 17 2S 1.98794 18 2PX 1.99116 19 2PY 1.98935 20 2PZ 1.99248 21 3S 1.47697 22 3PX 1.22450 23 3PY 1.05397 24 3PZ 1.31733 25 4S 0.50830 26 4PX 0.48091 27 4PY 0.29417 28 4PZ 0.60747 29 5XX -0.01361 30 5YY 0.00265 31 5ZZ -0.02126 32 5XY 0.01374 33 5XZ 0.00256 34 5YZ 0.00550 35 3 Cl 1S 1.99865 36 2S 1.98794 37 2PX 1.99116 38 2PY 1.98935 39 2PZ 1.99248 40 3S 1.47697 41 3PX 1.22450 42 3PY 1.05397 43 3PZ 1.31733 44 4S 0.50830 45 4PX 0.48091 46 4PY 0.29417 47 4PZ 0.60747 48 5XX -0.01361 49 5YY 0.00265 50 5ZZ -0.02126 51 5XY 0.01374 52 5XZ 0.00256 53 5YZ 0.00550 54 4 C 1S 1.99177 55 2S 0.70513 56 2PX 0.70936 57 2PY 0.57676 58 2PZ 0.68734 59 3S 0.54365 60 3PX 0.24511 61 3PY 0.23339 62 3PZ 0.44421 63 4XX 0.01173 64 4YY 0.01656 65 4ZZ -0.02618 66 4XY 0.01782 67 4XZ 0.01071 68 4YZ 0.00706 69 5 Cl 1S 1.99865 70 2S 1.98794 71 2PX 1.99116 72 2PY 1.98935 73 2PZ 1.99248 74 3S 1.47697 75 3PX 1.22450 76 3PY 1.05397 77 3PZ 1.31733 78 4S 0.50830 79 4PX 0.48091 80 4PY 0.29417 81 4PZ 0.60747 82 5XX -0.01361 83 5YY 0.00265 84 5ZZ -0.02126 85 5XY 0.01374 86 5XZ 0.00256 87 5YZ 0.00550 88 6 Cl 1S 1.99865 89 2S 1.98794 90 2PX 1.99116 91 2PY 1.98935 92 2PZ 1.99248 93 3S 1.47697 94 3PX 1.22450 95 3PY 1.05397 96 3PZ 1.31733 97 4S 0.50830 98 4PX 0.48091 99 4PY 0.29417 100 4PZ 0.60747 101 5XX -0.01361 102 5YY 0.00265 103 5ZZ -0.02126 104 5XY 0.01374 105 5XZ 0.00256 106 5YZ 0.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365392 0.261574 0.261573 0.457621 -0.085872 -0.085873 2 Cl 0.261574 16.801305 -0.069839 -0.085872 0.002689 0.002934 3 Cl 0.261573 -0.069839 16.801310 -0.085873 0.002934 0.002689 4 C 0.457621 -0.085872 -0.085873 5.365392 0.261573 0.261574 5 Cl -0.085872 0.002689 0.002934 0.261573 16.801310 -0.069839 6 Cl -0.085873 0.002934 0.002689 0.261574 -0.069839 16.801306 Mulliken atomic charges: 1 1 C -0.174415 2 Cl 0.087209 3 Cl 0.087205 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174415 2 Cl 0.087209 3 Cl 0.087205 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087209 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.534765 2 Cl -0.267381 3 Cl -0.267384 4 C 0.534766 5 Cl -0.267384 6 Cl -0.267381 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534765 2 Cl -0.267381 3 Cl -0.267384 4 C 0.534766 5 Cl -0.267384 6 Cl -0.267381 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0772 YY= -58.5558 ZZ= -61.1440 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 1.3698 ZZ= -1.2183 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2330 YYYY= -653.7010 ZZZZ= -65.8101 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0577 XXZZ= -156.1223 YYZZ= -129.6181 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528758477930D+03 KE= 1.910588731063D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.58620 136.90685 2 (A)--O -101.58620 136.90692 3 (A)--O -101.58620 136.90724 4 (A)--O -101.58620 136.90732 5 (A)--O -10.33381 15.87994 6 (A)--O -10.33303 15.89230 7 (A)--O -9.50245 21.54736 8 (A)--O -9.50243 21.54800 9 (A)--O -9.50243 21.54777 10 (A)--O -9.50242 21.54821 11 (A)--O -7.26711 20.52366 12 (A)--O -7.26708 20.53220 13 (A)--O -7.26708 20.53241 14 (A)--O -7.26706 20.53481 15 (A)--O -7.25637 20.55285 16 (A)--O -7.25636 20.55586 17 (A)--O -7.25636 20.55596 18 (A)--O -7.25635 20.55731 19 (A)--O -7.25593 20.54993 20 (A)--O -7.25593 20.54950 21 (A)--O -7.25591 20.55391 22 (A)--O -7.25591 20.55525 23 (A)--O -0.96522 2.24970 24 (A)--O -0.91275 2.71750 25 (A)--O -0.87137 2.96752 26 (A)--O -0.84946 3.23023 27 (A)--O -0.73983 2.51182 28 (A)--O -0.57366 2.52296 29 (A)--O -0.51595 2.04009 30 (A)--O -0.51448 2.14091 31 (A)--O -0.45400 1.48684 32 (A)--O -0.44553 2.41751 33 (A)--O -0.38792 2.11388 34 (A)--O -0.36956 2.28632 35 (A)--O -0.35846 2.40521 36 (A)--O -0.35472 2.35906 37 (A)--O -0.35003 2.43726 38 (A)--O -0.34374 2.47766 39 (A)--O -0.31645 2.71416 40 (A)--O -0.26167 2.07017 41 (A)--V -0.04021 1.81183 42 (A)--V -0.02457 2.37207 43 (A)--V -0.02033 2.85804 44 (A)--V -0.01053 2.39604 45 (A)--V 0.12077 1.94221 46 (A)--V 0.25214 1.52762 47 (A)--V 0.26221 2.05341 48 (A)--V 0.31526 2.26241 49 (A)--V 0.32016 2.34277 50 (A)--V 0.36783 2.40195 51 (A)--V 0.38264 2.58670 52 (A)--V 0.38277 2.67099 53 (A)--V 0.39436 2.78355 54 (A)--V 0.40458 2.84884 55 (A)--V 0.41447 2.78128 56 (A)--V 0.42502 2.61767 57 (A)--V 0.42586 2.67295 58 (A)--V 0.44611 1.96001 59 (A)--V 0.47411 2.33095 60 (A)--V 0.49655 2.68089 61 (A)--V 0.51422 2.50300 62 (A)--V 0.52743 2.75170 63 (A)--V 0.53616 2.11853 64 (A)--V 0.53989 2.70215 65 (A)--V 0.58731 2.42797 66 (A)--V 0.68119 2.64108 67 (A)--V 0.74867 2.49081 68 (A)--V 0.75353 3.12443 69 (A)--V 0.76864 2.57437 70 (A)--V 0.77307 2.10800 71 (A)--V 0.82086 2.57600 72 (A)--V 0.82180 2.66320 73 (A)--V 0.83657 2.62631 74 (A)--V 0.83895 2.63181 75 (A)--V 0.84026 2.63415 76 (A)--V 0.85559 2.68259 77 (A)--V 0.86227 2.77565 78 (A)--V 0.86472 2.78377 79 (A)--V 0.87117 2.48436 80 (A)--V 0.88118 2.58157 81 (A)--V 0.99417 2.97721 82 (A)--V 1.01226 2.98165 83 (A)--V 1.03732 3.02650 84 (A)--V 1.04070 2.70086 85 (A)--V 1.06502 2.63707 86 (A)--V 1.13098 3.28683 87 (A)--V 1.14308 2.39433 88 (A)--V 1.20156 2.86019 89 (A)--V 1.34221 2.90271 90 (A)--V 1.40230 3.20460 91 (A)--V 1.44718 2.81315 92 (A)--V 1.60365 2.93416 93 (A)--V 1.87430 3.23566 94 (A)--V 1.91166 3.60133 95 (A)--V 1.93482 3.89755 96 (A)--V 1.98914 3.48195 97 (A)--V 2.25094 4.09608 98 (A)--V 2.27060 3.62914 99 (A)--V 2.53005 4.59165 100 (A)--V 2.65100 4.75764 101 (A)--V 3.91803 11.37603 102 (A)--V 4.04764 12.12107 103 (A)--V 4.22517 14.92476 104 (A)--V 4.26396 13.77452 105 (A)--V 4.29763 14.76545 106 (A)--V 4.37410 12.88903 Total kinetic energy from orbitals= 1.910588731063D+03 Exact polarizability: 81.221 0.000 76.368 0.000 0.000 27.791 Approx polarizability: 125.041 0.000 119.009 0.000 0.000 41.279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091184 0.000144360 -0.000000453 2 17 -0.000052787 0.000044088 0.000000224 3 17 0.000062754 -0.000031117 0.000000229 4 6 -0.000090956 -0.000144395 -0.000000450 5 17 -0.000062649 0.000031355 0.000000228 6 17 0.000052454 -0.000044292 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144395 RMS 0.000065632 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000091( 1) 0.000144( 7) 0.000000( 13) 2 Cl -0.000053( 2) 0.000044( 8) 0.000000( 14) 3 Cl 0.000063( 3) -0.000031( 9) 0.000000( 15) 4 C -0.000091( 4) -0.000144( 10) 0.000000( 16) 5 Cl -0.000063( 5) 0.000031( 11) 0.000000( 17) 6 Cl 0.000052( 6) -0.000044( 12) 0.000000( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000144395 RMS 0.000065632 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94954967 A.U. after 9 cycles Convg = 0.3095D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58874-101.58874-101.58369-101.58369 -10.33382 Alpha occ. eigenvalues -- -10.33300 -9.50502 -9.50500 -9.49989 -9.49988 Alpha occ. eigenvalues -- -7.26962 -7.26961 -7.26458 -7.26457 -7.25894 Alpha occ. eigenvalues -- -7.25893 -7.25853 -7.25853 -7.25381 -7.25380 Alpha occ. eigenvalues -- -7.25333 -7.25333 -0.96530 -0.91268 -0.87167 Alpha occ. eigenvalues -- -0.84918 -0.73983 -0.57374 -0.51588 -0.51457 Alpha occ. eigenvalues -- -0.45407 -0.44545 -0.38788 -0.37030 -0.35773 Alpha occ. eigenvalues -- -0.35549 -0.35029 -0.34298 -0.31621 -0.26166 Alpha virt. eigenvalues -- -0.04019 -0.02460 -0.02102 -0.00984 0.12079 Alpha virt. eigenvalues -- 0.25197 0.26213 0.31522 0.32024 0.36748 Alpha virt. eigenvalues -- 0.38235 0.38238 0.39409 0.40484 0.41519 Alpha virt. eigenvalues -- 0.42528 0.42568 0.44617 0.47390 0.49673 Alpha virt. eigenvalues -- 0.51452 0.52748 0.53615 0.53990 0.58735 Alpha virt. eigenvalues -- 0.68119 0.74834 0.75350 0.76896 0.77303 Alpha virt. eigenvalues -- 0.82056 0.82159 0.83504 0.83917 0.84177 Alpha virt. eigenvalues -- 0.85574 0.86233 0.86461 0.87133 0.88122 Alpha virt. eigenvalues -- 0.99415 1.01210 1.03745 1.04069 1.06504 Alpha virt. eigenvalues -- 1.13102 1.14307 1.20157 1.34224 1.40231 Alpha virt. eigenvalues -- 1.44718 1.60365 1.87430 1.91166 1.93483 Alpha virt. eigenvalues -- 1.98915 2.25095 2.27060 2.53005 2.65100 Alpha virt. eigenvalues -- 3.91802 4.04765 4.22506 4.26392 4.29773 Alpha virt. eigenvalues -- 4.37414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378032 0.257635 0.257634 0.457332 -0.087790 -0.087790 2 Cl 0.257635 16.813992 -0.070026 -0.083921 0.002697 0.002935 3 Cl 0.257634 -0.070026 16.813997 -0.083921 0.002935 0.002697 4 C 0.457332 -0.083921 -0.083921 5.353616 0.265358 0.265359 5 Cl -0.087790 0.002697 0.002935 0.265358 16.788698 -0.069649 6 Cl -0.087790 0.002935 0.002697 0.265359 -0.069649 16.788694 Mulliken atomic charges: 1 1 C -0.175052 2 Cl 0.076688 3 Cl 0.076684 4 C -0.173824 5 Cl 0.097750 6 Cl 0.097754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.175052 2 Cl 0.076688 3 Cl 0.076684 4 C -0.173824 5 Cl 0.097750 6 Cl 0.097754 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.519546 2 Cl -0.275830 3 Cl -0.275833 4 C 0.550062 5 Cl -0.258973 6 Cl -0.258971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.519546 2 Cl -0.275830 3 Cl -0.275833 4 C 0.550062 5 Cl -0.258973 6 Cl -0.258971 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3901 Y= 0.0000 Z= 0.0000 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0776 YY= -58.5557 ZZ= -61.1442 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1518 YY= 1.3702 ZZ= -1.2183 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2965 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.1804 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.2677 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2433 YYYY= -653.7055 ZZZZ= -65.8105 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0617 XXZZ= -156.1229 YYZZ= -129.6179 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528757996497D+03 KE= 1.910588557763D+03 Exact polarizability: 81.222 0.000 76.377 0.000 0.000 27.792 Approx polarizability: 125.043 0.000 119.028 0.000 0.000 41.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900741 0.000001957 -0.000000422 2 17 0.000572821 -0.000554061 0.000000215 3 17 0.000572525 0.000552747 0.000000217 4 6 -0.001309797 -0.000002166 -0.000000472 5 17 0.000533055 0.000695298 0.000000231 6 17 0.000532136 -0.000693774 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309797 RMS 0.000544029 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94954967 A.U. after 9 cycles Convg = 0.3095D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58874-101.58874-101.58369-101.58369 -10.33382 Alpha occ. eigenvalues -- -10.33300 -9.50502 -9.50500 -9.49989 -9.49988 Alpha occ. eigenvalues -- -7.26962 -7.26961 -7.26458 -7.26457 -7.25894 Alpha occ. eigenvalues -- -7.25893 -7.25853 -7.25853 -7.25381 -7.25380 Alpha occ. eigenvalues -- -7.25333 -7.25333 -0.96530 -0.91268 -0.87167 Alpha occ. eigenvalues -- -0.84918 -0.73983 -0.57374 -0.51588 -0.51457 Alpha occ. eigenvalues -- -0.45407 -0.44545 -0.38788 -0.37030 -0.35773 Alpha occ. eigenvalues -- -0.35549 -0.35029 -0.34298 -0.31621 -0.26166 Alpha virt. eigenvalues -- -0.04019 -0.02460 -0.02102 -0.00984 0.12079 Alpha virt. eigenvalues -- 0.25197 0.26213 0.31522 0.32024 0.36748 Alpha virt. eigenvalues -- 0.38235 0.38238 0.39409 0.40484 0.41519 Alpha virt. eigenvalues -- 0.42528 0.42568 0.44617 0.47390 0.49673 Alpha virt. eigenvalues -- 0.51452 0.52748 0.53615 0.53990 0.58735 Alpha virt. eigenvalues -- 0.68119 0.74834 0.75350 0.76896 0.77303 Alpha virt. eigenvalues -- 0.82056 0.82159 0.83504 0.83917 0.84177 Alpha virt. eigenvalues -- 0.85574 0.86233 0.86461 0.87133 0.88122 Alpha virt. eigenvalues -- 0.99415 1.01210 1.03745 1.04069 1.06504 Alpha virt. eigenvalues -- 1.13102 1.14307 1.20157 1.34224 1.40231 Alpha virt. eigenvalues -- 1.44718 1.60365 1.87430 1.91166 1.93483 Alpha virt. eigenvalues -- 1.98915 2.25095 2.27060 2.53005 2.65100 Alpha virt. eigenvalues -- 3.91802 4.04765 4.22506 4.26392 4.29773 Alpha virt. eigenvalues -- 4.37414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353616 0.265359 0.265358 0.457332 -0.083921 -0.083921 2 Cl 0.265359 16.788693 -0.069649 -0.087790 0.002697 0.002935 3 Cl 0.265358 -0.069649 16.788698 -0.087790 0.002935 0.002697 4 C 0.457332 -0.087790 -0.087790 5.378031 0.257634 0.257635 5 Cl -0.083921 0.002697 0.002935 0.257634 16.813996 -0.070026 6 Cl -0.083921 0.002935 0.002697 0.257635 -0.070026 16.813992 Mulliken atomic charges: 1 1 C -0.173824 2 Cl 0.097754 3 Cl 0.097750 4 C -0.175052 5 Cl 0.076684 6 Cl 0.076688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173824 2 Cl 0.097754 3 Cl 0.097750 4 C -0.175052 5 Cl 0.076684 6 Cl 0.076688 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.550062 2 Cl -0.258971 3 Cl -0.258974 4 C 0.519546 5 Cl -0.275833 6 Cl -0.275830 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.550062 2 Cl -0.258971 3 Cl -0.258974 4 C 0.519546 5 Cl -0.275833 6 Cl -0.275830 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3901 Y= 0.0000 Z= 0.0000 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0776 YY= -58.5557 ZZ= -61.1442 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1518 YY= 1.3702 ZZ= -1.2183 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2965 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.1804 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.2677 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2433 YYYY= -653.7055 ZZZZ= -65.8105 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0617 XXZZ= -156.1229 YYZZ= -129.6179 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528757996503D+03 KE= 1.910588557762D+03 Exact polarizability: 81.222 0.000 76.377 0.000 0.000 27.792 Approx polarizability: 125.043 0.000 119.028 0.000 0.000 41.280 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309897 0.000001953 -0.000000485 2 17 -0.000532492 0.000693946 0.000000233 3 17 -0.000532801 -0.000695259 0.000000242 4 6 0.000900843 -0.000002163 -0.000000429 5 17 -0.000572273 -0.000552709 0.000000224 6 17 -0.000573175 0.000554232 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309897 RMS 0.000544080 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94954101 A.U. after 9 cycles Convg = 0.2768D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58832-101.58832-101.58411-101.58411 -10.33381 Alpha occ. eigenvalues -- -10.33302 -9.50464 -9.50463 -9.50026 -9.50025 Alpha occ. eigenvalues -- -7.26923 -7.26921 -7.26498 -7.26495 -7.25859 Alpha occ. eigenvalues -- -7.25858 -7.25816 -7.25814 -7.25416 -7.25415 Alpha occ. eigenvalues -- -7.25372 -7.25370 -0.96526 -0.91282 -0.87136 Alpha occ. eigenvalues -- -0.84940 -0.73982 -0.57370 -0.51684 -0.51361 Alpha occ. eigenvalues -- -0.45404 -0.44550 -0.38807 -0.36980 -0.35861 Alpha occ. eigenvalues -- -0.35473 -0.34979 -0.34360 -0.31630 -0.26163 Alpha virt. eigenvalues -- -0.04020 -0.02484 -0.02037 -0.01026 0.12080 Alpha virt. eigenvalues -- 0.25212 0.26207 0.31526 0.32011 0.36698 Alpha virt. eigenvalues -- 0.38239 0.38348 0.39296 0.40599 0.41464 Alpha virt. eigenvalues -- 0.42484 0.42609 0.44608 0.47423 0.49673 Alpha virt. eigenvalues -- 0.51399 0.52720 0.53617 0.54040 0.58731 Alpha virt. eigenvalues -- 0.68119 0.74864 0.75351 0.76863 0.77304 Alpha virt. eigenvalues -- 0.82058 0.82178 0.83500 0.84051 0.84051 Alpha virt. eigenvalues -- 0.85541 0.86114 0.86589 0.87136 0.88123 Alpha virt. eigenvalues -- 0.99398 1.01244 1.03728 1.04070 1.06504 Alpha virt. eigenvalues -- 1.13089 1.14320 1.20157 1.34220 1.40232 Alpha virt. eigenvalues -- 1.44718 1.60366 1.87430 1.91164 1.93485 Alpha virt. eigenvalues -- 1.98915 2.25094 2.27060 2.53005 2.65100 Alpha virt. eigenvalues -- 3.91802 4.04763 4.22506 4.26407 4.29759 Alpha virt. eigenvalues -- 4.37414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365819 0.264779 0.258204 0.457441 -0.085130 -0.086664 2 Cl 0.264779 16.785359 -0.069847 -0.085130 0.002674 0.002933 3 Cl 0.258204 -0.069847 16.817454 -0.086664 0.002933 0.002704 4 C 0.457441 -0.085130 -0.086664 5.365819 0.264778 0.258204 5 Cl -0.085130 0.002674 0.002933 0.264778 16.785363 -0.069847 6 Cl -0.086664 0.002933 0.002704 0.258204 -0.069847 16.817449 Mulliken atomic charges: 1 1 C -0.174448 2 Cl 0.099232 3 Cl 0.075216 4 C -0.174448 5 Cl 0.099228 6 Cl 0.075220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174448 2 Cl 0.099232 3 Cl 0.075216 4 C -0.174448 5 Cl 0.099228 6 Cl 0.075220 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.534930 2 Cl -0.255406 3 Cl -0.279524 4 C 0.534929 5 Cl -0.255408 6 Cl -0.279521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534930 2 Cl -0.255406 3 Cl -0.279524 4 C 0.534929 5 Cl -0.255408 6 Cl -0.279521 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3668 Z= 0.0000 Tot= 0.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0772 YY= -58.5567 ZZ= -61.1441 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1512 YY= 1.3693 ZZ= -1.2181 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0716 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.3027 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.2142 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2358 YYYY= -653.7162 ZZZZ= -65.8103 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0650 XXZZ= -156.1225 YYZZ= -129.6187 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528758030292D+03 KE= 1.910588612191D+03 Exact polarizability: 81.228 0.000 76.380 0.000 0.000 27.792 Approx polarizability: 125.059 0.000 119.032 0.000 0.000 41.279 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172426 -0.001996027 -0.000000447 2 17 -0.000463879 0.001046901 0.000000228 3 17 0.000487337 0.000949768 0.000000219 4 6 -0.000172310 -0.002000145 -0.000000445 5 17 0.000464428 0.001048244 0.000000228 6 17 -0.000488001 0.000951260 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000145 RMS 0.000848280 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94954101 A.U. after 9 cycles Convg = 0.2706D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58832-101.58832-101.58411-101.58411 -10.33381 Alpha occ. eigenvalues -- -10.33302 -9.50464 -9.50463 -9.50026 -9.50025 Alpha occ. eigenvalues -- -7.26923 -7.26921 -7.26498 -7.26495 -7.25859 Alpha occ. eigenvalues -- -7.25858 -7.25816 -7.25814 -7.25416 -7.25415 Alpha occ. eigenvalues -- -7.25372 -7.25370 -0.96526 -0.91282 -0.87136 Alpha occ. eigenvalues -- -0.84940 -0.73982 -0.57370 -0.51684 -0.51361 Alpha occ. eigenvalues -- -0.45404 -0.44550 -0.38807 -0.36980 -0.35861 Alpha occ. eigenvalues -- -0.35473 -0.34979 -0.34360 -0.31630 -0.26163 Alpha virt. eigenvalues -- -0.04020 -0.02484 -0.02037 -0.01026 0.12080 Alpha virt. eigenvalues -- 0.25212 0.26207 0.31526 0.32011 0.36698 Alpha virt. eigenvalues -- 0.38239 0.38348 0.39296 0.40599 0.41464 Alpha virt. eigenvalues -- 0.42484 0.42609 0.44608 0.47423 0.49673 Alpha virt. eigenvalues -- 0.51399 0.52720 0.53617 0.54040 0.58731 Alpha virt. eigenvalues -- 0.68119 0.74864 0.75351 0.76863 0.77304 Alpha virt. eigenvalues -- 0.82058 0.82178 0.83500 0.84051 0.84051 Alpha virt. eigenvalues -- 0.85541 0.86114 0.86589 0.87136 0.88123 Alpha virt. eigenvalues -- 0.99398 1.01244 1.03728 1.04070 1.06504 Alpha virt. eigenvalues -- 1.13089 1.14320 1.20157 1.34220 1.40232 Alpha virt. eigenvalues -- 1.44718 1.60366 1.87430 1.91164 1.93485 Alpha virt. eigenvalues -- 1.98915 2.25094 2.27060 2.53005 2.65100 Alpha virt. eigenvalues -- 3.91802 4.04763 4.22506 4.26407 4.29759 Alpha virt. eigenvalues -- 4.37414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365819 0.258204 0.264778 0.457441 -0.086664 -0.085131 2 Cl 0.258204 16.817449 -0.069847 -0.086663 0.002704 0.002933 3 Cl 0.264778 -0.069847 16.785364 -0.085131 0.002933 0.002674 4 C 0.457441 -0.086663 -0.085131 5.365819 0.258203 0.264779 5 Cl -0.086664 0.002704 0.002933 0.258203 16.817453 -0.069847 6 Cl -0.085131 0.002933 0.002674 0.264779 -0.069847 16.785359 Mulliken atomic charges: 1 1 C -0.174448 2 Cl 0.075220 3 Cl 0.099228 4 C -0.174448 5 Cl 0.075216 6 Cl 0.099232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174448 2 Cl 0.075220 3 Cl 0.099228 4 C -0.174448 5 Cl 0.075216 6 Cl 0.099232 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.534929 2 Cl -0.279521 3 Cl -0.255408 4 C 0.534930 5 Cl -0.279524 6 Cl -0.255406 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534929 2 Cl -0.279521 3 Cl -0.255408 4 C 0.534930 5 Cl -0.279524 6 Cl -0.255406 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3668 Z= 0.0000 Tot= 0.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0772 YY= -58.5567 ZZ= -61.1441 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1512 YY= 1.3693 ZZ= -1.2181 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.0717 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.3026 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.2142 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2358 YYYY= -653.7162 ZZZZ= -65.8103 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0650 XXZZ= -156.1225 YYZZ= -129.6187 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528758030171D+03 KE= 1.910588612189D+03 Exact polarizability: 81.228 0.000 76.380 0.000 0.000 27.792 Approx polarizability: 125.059 0.000 119.032 0.000 0.000 41.279 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172415 0.001999936 -0.000000459 2 17 0.000487645 -0.000951085 0.000000219 3 17 -0.000464176 -0.001048209 0.000000239 4 6 -0.000172318 0.001995816 -0.000000456 5 17 -0.000487087 -0.000949730 0.000000228 6 17 0.000463521 -0.001046728 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999936 RMS 0.000848159 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94945427 A.U. after 7 cycles Convg = 0.4924D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58621-101.58621-101.58620-101.58620 -10.33381 Alpha occ. eigenvalues -- -10.33303 -9.50246 -9.50244 -9.50244 -9.50242 Alpha occ. eigenvalues -- -7.26712 -7.26708 -7.26708 -7.26706 -7.25638 Alpha occ. eigenvalues -- -7.25636 -7.25636 -7.25635 -7.25593 -7.25593 Alpha occ. eigenvalues -- -7.25591 -7.25591 -0.96522 -0.91275 -0.87138 Alpha occ. eigenvalues -- -0.84947 -0.73983 -0.57367 -0.51595 -0.51448 Alpha occ. eigenvalues -- -0.45400 -0.44553 -0.38792 -0.36956 -0.35846 Alpha occ. eigenvalues -- -0.35472 -0.35003 -0.34374 -0.31645 -0.26167 Alpha virt. eigenvalues -- -0.04021 -0.02457 -0.02033 -0.01053 0.12077 Alpha virt. eigenvalues -- 0.25213 0.26218 0.31523 0.32013 0.36782 Alpha virt. eigenvalues -- 0.38238 0.38307 0.39434 0.40455 0.41446 Alpha virt. eigenvalues -- 0.42505 0.42588 0.44611 0.47412 0.49651 Alpha virt. eigenvalues -- 0.51424 0.52744 0.53616 0.53994 0.58731 Alpha virt. eigenvalues -- 0.68119 0.74867 0.75353 0.76864 0.77307 Alpha virt. eigenvalues -- 0.82085 0.82180 0.83657 0.83895 0.84026 Alpha virt. eigenvalues -- 0.85559 0.86227 0.86472 0.87115 0.88120 Alpha virt. eigenvalues -- 0.99417 1.01226 1.03730 1.04070 1.06503 Alpha virt. eigenvalues -- 1.13098 1.14309 1.20156 1.34221 1.40230 Alpha virt. eigenvalues -- 1.44718 1.60365 1.87430 1.91166 1.93482 Alpha virt. eigenvalues -- 1.98914 2.25094 2.27060 2.53005 2.65099 Alpha virt. eigenvalues -- 3.91803 4.04764 4.22517 4.26396 4.29763 Alpha virt. eigenvalues -- 4.37410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365449 0.261559 0.261559 0.457599 -0.085876 -0.085876 2 Cl 0.261559 16.801326 -0.069841 -0.085875 0.002688 0.002934 3 Cl 0.261559 -0.069841 16.801331 -0.085876 0.002934 0.002687 4 C 0.457599 -0.085875 -0.085876 5.365449 0.261559 0.261560 5 Cl -0.085876 0.002688 0.002934 0.261559 16.801330 -0.069841 6 Cl -0.085876 0.002934 0.002687 0.261560 -0.069841 16.801326 Mulliken atomic charges: 1 1 C -0.174415 2 Cl 0.087210 3 Cl 0.087206 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174415 2 Cl 0.087210 3 Cl 0.087206 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087210 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.534806 2 Cl -0.267402 3 Cl -0.267404 4 C 0.534806 5 Cl -0.267404 6 Cl -0.267402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534806 2 Cl -0.267402 3 Cl -0.267404 4 C 0.534806 5 Cl -0.267404 6 Cl -0.267402 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1335 Tot= 0.1335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0772 YY= -58.5558 ZZ= -61.1442 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 1.3699 ZZ= -1.2184 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1839 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3464 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2748 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2341 YYYY= -653.7017 ZZZZ= -65.8108 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0579 XXZZ= -156.1230 YYZZ= -129.6186 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528758279665D+03 KE= 1.910588672528D+03 Exact polarizability: 81.222 0.000 76.372 0.000 0.000 27.792 Approx polarizability: 125.042 0.000 119.010 0.000 0.000 41.279 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171628 0.000001961 0.000070659 2 17 0.000008456 0.000067926 -0.000035336 3 17 0.000008151 -0.000069245 -0.000035324 4 6 -0.000171492 -0.000002160 0.000070663 5 17 -0.000007917 0.000069262 -0.000035326 6 17 -0.000008826 -0.000067744 -0.000035336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171628 RMS 0.000071851 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. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 489.3249950526 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 489.3249950526 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) = -1916.94945427 A.U. after 7 cycles Convg = 0.5154D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 106 NOA= 40 NOB= 40 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58621-101.58621-101.58620-101.58620 -10.33381 Alpha occ. eigenvalues -- -10.33303 -9.50246 -9.50244 -9.50244 -9.50242 Alpha occ. eigenvalues -- -7.26712 -7.26708 -7.26708 -7.26706 -7.25638 Alpha occ. eigenvalues -- -7.25636 -7.25636 -7.25635 -7.25593 -7.25593 Alpha occ. eigenvalues -- -7.25591 -7.25591 -0.96522 -0.91275 -0.87138 Alpha occ. eigenvalues -- -0.84947 -0.73983 -0.57367 -0.51595 -0.51448 Alpha occ. eigenvalues -- -0.45400 -0.44553 -0.38792 -0.36956 -0.35846 Alpha occ. eigenvalues -- -0.35472 -0.35003 -0.34374 -0.31645 -0.26167 Alpha virt. eigenvalues -- -0.04021 -0.02457 -0.02033 -0.01053 0.12077 Alpha virt. eigenvalues -- 0.25213 0.26218 0.31523 0.32013 0.36782 Alpha virt. eigenvalues -- 0.38238 0.38307 0.39434 0.40455 0.41446 Alpha virt. eigenvalues -- 0.42505 0.42588 0.44611 0.47412 0.49651 Alpha virt. eigenvalues -- 0.51424 0.52744 0.53616 0.53994 0.58731 Alpha virt. eigenvalues -- 0.68119 0.74867 0.75353 0.76864 0.77307 Alpha virt. eigenvalues -- 0.82085 0.82180 0.83657 0.83895 0.84026 Alpha virt. eigenvalues -- 0.85559 0.86227 0.86472 0.87115 0.88120 Alpha virt. eigenvalues -- 0.99417 1.01226 1.03730 1.04070 1.06503 Alpha virt. eigenvalues -- 1.13098 1.14309 1.20156 1.34221 1.40230 Alpha virt. eigenvalues -- 1.44718 1.60365 1.87430 1.91166 1.93482 Alpha virt. eigenvalues -- 1.98914 2.25094 2.27060 2.53005 2.65099 Alpha virt. eigenvalues -- 3.91803 4.04764 4.22517 4.26396 4.29763 Alpha virt. eigenvalues -- 4.37410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365449 0.261559 0.261559 0.457599 -0.085876 -0.085876 2 Cl 0.261559 16.801326 -0.069841 -0.085875 0.002688 0.002934 3 Cl 0.261559 -0.069841 16.801331 -0.085876 0.002934 0.002687 4 C 0.457599 -0.085875 -0.085876 5.365449 0.261559 0.261560 5 Cl -0.085876 0.002688 0.002934 0.261559 16.801330 -0.069841 6 Cl -0.085876 0.002934 0.002687 0.261560 -0.069841 16.801326 Mulliken atomic charges: 1 1 C -0.174415 2 Cl 0.087209 3 Cl 0.087205 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174415 2 Cl 0.087209 3 Cl 0.087205 4 C -0.174415 5 Cl 0.087206 6 Cl 0.087209 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.534806 2 Cl -0.267402 3 Cl -0.267404 4 C 0.534806 5 Cl -0.267404 6 Cl -0.267402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534806 2 Cl -0.267402 3 Cl -0.267404 4 C 0.534806 5 Cl -0.267404 6 Cl -0.267402 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1294.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1335 Tot= 0.1335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0772 YY= -58.5559 ZZ= -61.1442 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 1.3699 ZZ= -1.2184 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1838 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3462 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2746 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2341 YYYY= -653.7017 ZZZZ= -65.8108 XXXY= -0.0002 XXXZ= 0.0017 YYYX= -0.0004 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0009 XXYY= -226.0579 XXZZ= -156.1230 YYZZ= -129.6186 XXYZ= 0.0002 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 4.893249950526D+02 E-N=-5.528758279470D+03 KE= 1.910588672537D+03 Exact polarizability: 81.222 0.000 76.372 0.000 0.000 27.792 Approx polarizability: 125.042 0.000 119.010 0.000 0.000 41.279 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171599 0.000001950 -0.000071566 2 17 0.000008466 0.000067920 0.000035783 3 17 0.000008166 -0.000069228 0.000035782 4 6 -0.000171505 -0.000002170 -0.000071563 5 17 -0.000007906 0.000069276 0.000035781 6 17 -0.000008820 -0.000067747 0.000035783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171599 RMS 0.000071998 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.8922592182D-05 Isotropic polarizability= 61.80 Bohr**3. 1 2 3 1 0.812233D+02 2 -0.332089D-04 0.763756D+02 3 -0.256977D-03 -0.133814D-03 0.277917D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.3206136179D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.5403212344D-03 Max difference in off-diagonal hyperpolarizabilities= 3.5594004179D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.536292D-05 K= 2 block: 1 2 1 0.559786D-04 2 0.298559D-04 -0.148928D-03 K= 3 block: 1 2 3 1 0.934716D-03 2 0.989610D-05 0.497891D-03 3 0.000000D+00 -0.460355D-05 0.514214D-04 Full mass-weighted force constant matrix: Low frequencies --- -10.0150 -0.0070 -0.0064 -0.0051 3.1376 5.9162 Low frequencies --- 97.4295 180.6219 241.4205 Diagonal vibrational polarizability: 3.4915329 8.2860826 0.0830950 Diagonal vibrational hyperpolarizability: -0.0000335 0.0002021 -0.0001037 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 -- 97.4295 180.6219 241.4205 Red. masses -- 34.9689 31.8527 34.9445 Frc consts -- 0.1956 0.6123 1.2000 IR Inten -- 0.0000 0.9838 0.0000 Raman Activ -- 0.0000 0.0000 5.5872 Depolar (P) -- 0.7498 0.6469 0.6448 Depolar (U) -- 0.8570 0.7856 0.7841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.02 0.00 0.00 2 17 0.00 0.00 0.50 0.46 0.04 0.00 0.44 0.23 0.00 3 17 0.00 0.00 -0.50 -0.46 0.04 0.00 0.44 -0.23 0.00 4 6 0.00 0.00 0.00 0.00 -0.26 0.00 -0.02 0.00 0.00 5 17 0.00 0.00 -0.50 -0.46 0.04 0.00 -0.44 0.23 0.00 6 17 0.00 0.00 0.50 0.46 0.04 0.00 -0.44 -0.23 0.00 4 5 6 A A A Frequencies -- 295.5985 317.1050 345.2235 Red. masses -- 13.2772 28.4319 32.0201 Frc consts -- 0.6835 1.6845 2.2484 IR Inten -- 0.2698 0.0421 0.0000 Raman Activ -- 0.0000 0.0000 4.3989 Depolar (P) -- 0.7365 0.7410 0.7500 Depolar (U) -- 0.8482 0.8513 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.69 0.38 0.00 0.00 0.00 0.25 0.00 2 17 0.00 0.00 0.12 -0.06 -0.42 0.00 -0.35 0.30 0.00 3 17 0.00 0.00 0.12 -0.06 0.42 0.00 0.35 0.30 0.00 4 6 0.00 0.00 -0.69 0.38 0.00 0.00 0.00 -0.25 0.00 5 17 0.00 0.00 0.12 -0.06 0.42 0.00 -0.35 -0.30 0.00 6 17 0.00 0.00 0.12 -0.06 -0.42 0.00 0.35 -0.30 0.00 7 8 9 A A A Frequencies -- 447.7895 537.7492 772.7471 Red. masses -- 34.6724 12.2363 14.5471 Frc consts -- 4.0962 2.0848 5.1180 IR Inten -- 0.0000 0.0000 77.2241 Raman Activ -- 15.9977 3.1017 0.0000 Depolar (P) -- 0.1825 0.7500 0.7490 Depolar (U) -- 0.3086 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.70 0.67 0.00 0.00 2 17 -0.23 0.44 0.00 0.00 0.00 -0.05 -0.11 0.12 0.00 3 17 -0.23 -0.44 0.00 0.00 0.00 -0.05 -0.11 -0.12 0.00 4 6 0.08 0.00 0.00 0.00 0.00 -0.70 0.67 0.00 0.00 5 17 0.23 0.44 0.00 0.00 0.00 0.05 -0.11 -0.12 0.00 6 17 0.23 -0.44 0.00 0.00 0.00 0.05 -0.11 0.12 0.00 10 11 12 A A A Frequencies -- 887.5676 976.1109 1630.8036 Red. masses -- 13.7894 12.5299 12.0382 Frc consts -- 6.4003 7.0339 18.8632 IR Inten -- 218.8047 0.0000 0.0000 Raman Activ -- 0.0000 0.0573 55.3698 Depolar (P) -- 0.6826 0.7500 0.3085 Depolar (U) -- 0.8114 0.8571 0.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.68 0.00 0.00 0.70 0.00 0.71 0.00 0.00 2 17 0.08 -0.12 0.00 0.02 -0.07 0.00 -0.01 0.01 0.00 3 17 -0.08 -0.12 0.00 -0.02 -0.07 0.00 -0.01 -0.01 0.00 4 6 0.00 0.68 0.00 0.00 -0.70 0.00 -0.71 0.00 0.00 5 17 -0.08 -0.12 0.00 0.02 0.07 0.00 0.01 0.01 0.00 6 17 0.08 -0.12 0.00 -0.02 0.07 0.00 0.01 -0.01 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 163.87541 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1065.934691321.761382387.69607 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) 0.08126 0.06553 0.03628 Rotational constants (GHZ): 1.69311 1.36541 0.75585 Zero-point vibrational energy 40255.3 (Joules/Mol) 9.62126 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.18 259.87 347.35 425.30 456.24 (Kelvin) 496.70 644.27 773.70 1111.81 1277.01 1404.40 2346.36 Zero-point correction= 0.015332 (Hartree/Particle) Thermal correction to Energy= 0.021836 Thermal correction to Enthalpy= 0.022780 Thermal correction to Gibbs Free Energy= -0.017237 Sum of electronic and zero-point Energies= -1916.934072 Sum of electronic and thermal Energies= -1916.927568 Sum of electronic and thermal Enthalpies= -1916.926624 Sum of electronic and thermal Free Energies= -1916.966641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.702 20.661 84.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.190 Rotational 0.889 2.981 29.599 Vibrational 11.925 14.699 13.434 Vibration 1 0.603 1.951 3.505 Vibration 2 0.630 1.866 2.322 Vibration 3 0.658 1.777 1.792 Vibration 4 0.690 1.682 1.442 Vibration 5 0.704 1.641 1.325 Vibration 6 0.724 1.585 1.188 Vibration 7 0.807 1.366 0.802 Vibration 8 0.893 1.167 0.570 Q Log10(Q) Ln(Q) Total Bot 0.847874D+08 7.928331 18.255658 Total V=0 0.956650D+15 14.980753 34.494459 Vib (Bot) 0.156613D-05 -5.805172 -13.366903 Vib (Bot) 1 0.210746D+01 0.323759 0.745482 Vib (Bot) 2 0.111176D+01 0.046010 0.105941 Vib (Bot) 3 0.811669D+00 -0.090621 -0.208662 Vib (Bot) 4 0.644946D+00 -0.190476 -0.438588 Vib (Bot) 5 0.593831D+00 -0.226337 -0.521161 Vib (Bot) 6 0.536084D+00 -0.270767 -0.623464 Vib (Bot) 7 0.383650D+00 -0.416064 -0.958024 Vib (Bot) 8 0.295253D+00 -0.529806 -1.219923 Vib (V=0) 0.176705D+02 1.247250 2.871898 Vib (V=0) 1 0.266596D+01 0.425853 0.980563 Vib (V=0) 2 0.171902D+01 0.235280 0.541753 Vib (V=0) 3 0.145331D+01 0.162359 0.373846 Vib (V=0) 4 0.131606D+01 0.119276 0.274643 Vib (V=0) 5 0.127630D+01 0.105951 0.243962 Vib (V=0) 6 0.123307D+01 0.090986 0.209504 Vib (V=0) 7 0.113023D+01 0.053166 0.122420 Vib (V=0) 8 0.108067D+01 0.033692 0.077579 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.824567D+08 7.916226 18.227784 Rotational 0.656565D+06 5.817278 13.394777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091184 0.000144360 -0.000000453 2 17 -0.000052787 0.000044088 0.000000224 3 17 0.000062754 -0.000031117 0.000000229 4 6 -0.000090956 -0.000144395 -0.000000450 5 17 -0.000062649 0.000031355 0.000000228 6 17 0.000052454 -0.000044292 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144395 RMS 0.000065632 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000091( 1) 0.000144( 7) 0.000000( 13) 2 Cl -0.000053( 2) 0.000044( 8) 0.000000( 14) 3 Cl 0.000063( 3) -0.000031( 9) 0.000000( 15) 4 C -0.000091( 4) -0.000144( 10) 0.000000( 16) 5 Cl -0.000063( 5) 0.000031( 11) 0.000000( 17) 6 Cl 0.000052( 6) -0.000044( 12) 0.000000( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000144395 RMS 0.000065632 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 0.45279 Y1 0.16231 0.59821 Z1 0.00000 0.00000 0.08066 X2 -0.17786 -0.01642 0.00000 0.24412 Y2 0.00059 -0.03427 0.00000 0.00113 0.04688 Z2 0.00000 0.00000 -0.02186 0.00000 0.00000 X3 -0.05236 0.05680 0.00000 -0.02918 0.02789 Y3 0.03980 -0.15976 0.00000 0.01957 -0.00792 Z3 0.00000 0.00000 -0.02186 0.00000 0.00000 X4 -0.18963 -0.20039 0.00000 -0.03503 -0.01961 Y4 -0.20039 -0.36917 0.00000 0.00068 0.00106 Z4 0.00000 0.00000 -0.04679 0.00000 0.00000 X5 0.00209 -0.00298 0.00000 0.00031 -0.00781 Y5 0.01731 -0.03606 0.00000 -0.00278 -0.00443 Z5 0.00000 0.00000 0.00493 0.00000 0.00000 X6 -0.03503 0.00068 0.00000 -0.00236 -0.00218 Y6 -0.01961 0.00106 0.00000 -0.00218 -0.00131 Z6 0.00000 0.00000 0.00493 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01020 X3 0.00000 0.07900 Y3 0.00000 -0.07284 0.21199 Z3 0.00390 0.00000 0.00000 0.01021 X4 0.00000 0.00209 0.01731 0.00000 0.45279 Y4 0.00000 -0.00298 -0.03606 0.00000 0.16231 Z4 0.00493 0.00000 0.00000 0.00493 0.00000 X5 0.00000 0.00014 -0.00106 0.00000 -0.05236 Y5 0.00000 -0.00106 -0.00381 0.00000 0.03980 Z5 -0.00171 0.00000 0.00000 0.00454 0.00000 X6 0.00000 0.00031 -0.00278 0.00000 -0.17786 Y6 0.00000 -0.00781 -0.00444 0.00000 0.00059 Z6 0.00454 0.00000 0.00000 -0.00171 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.59821 Z4 0.00000 0.08066 X5 0.05680 0.00000 0.07900 Y5 -0.15976 0.00000 -0.07284 0.21199 Z5 0.00000 -0.02186 0.00000 0.00000 0.01021 X6 -0.01642 0.00000 -0.02918 0.01957 0.00000 Y6 -0.03427 0.00000 0.02789 -0.00792 0.00000 Z6 0.00000 -0.02186 0.00000 0.00000 0.00390 X6 Y6 Z6 X6 0.24412 Y6 0.00113 0.04688 Z6 0.00000 0.00000 0.01020 Eigenvalues --- 0.01256 0.03970 0.04843 0.07707 0.10729 Eigenvalues --- 0.13692 0.14132 0.26270 0.41051 0.47490 Eigenvalues --- 0.49421 1.22083 Angle between quadratic step and forces= 58.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.69177 0.00009 0.00000 0.00007 0.00007 0.69185 Y1 1.06790 0.00014 0.00000 0.00012 0.00012 1.06803 Z1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X2 3.96343 -0.00005 0.00000 -0.00011 -0.00011 3.96332 Y2 1.04095 0.00004 0.00000 0.00057 0.00057 1.04152 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.67038 0.00006 0.00000 0.00057 0.00057 -0.66981 Y3 4.04264 -0.00003 0.00000 0.00013 0.00013 4.04277 Z3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X4 -0.69177 -0.00009 0.00000 -0.00007 -0.00007 -0.69185 Y4 -1.06791 -0.00014 0.00000 -0.00012 -0.00012 -1.06803 Z4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X5 0.67038 -0.00006 0.00000 -0.00057 -0.00057 0.66981 Y5 -4.04265 0.00003 0.00000 -0.00013 -0.00013 -4.04277 Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X6 -3.96343 0.00005 0.00000 0.00011 0.00011 -3.96332 Y6 -1.04095 -0.00004 0.00000 -0.00057 -0.00057 -1.04152 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-8.716719D-08 Optimization completed. -- Stationary point found. 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 14 minutes 14.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 01:36:08 2010.