Entering Gaussian System, Link 0=g03 Input=a00021.gjf Output=a00021.log Initial command: l1.exe .\gxx.inp a00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2292. 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; -------------------------------------- 1,2-Dichloroethylene(trans-)(Cl(H)C=CH -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57007 0. 0.34214 Cl 0.5892 0. 2.08419 H 1.55161 0. -0.11611 C -0.57005 0. -0.34215 H -1.55157 0. 0.11612 Cl -0.58921 0. -2.08419 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 0.570073 0.000000 0.342143 2 17 0 0.589195 0.000000 2.084192 3 1 0 1.551609 0.000000 -0.116108 4 6 0 -0.570045 0.000000 -0.342150 5 1 0 -1.551571 0.000000 0.116124 6 17 0 -0.589207 0.000000 -2.084190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.742154 0.000000 3 H 1.083239 2.401575 0.000000 4 C 1.329709 2.689047 2.133662 0.000000 5 H 2.133649 2.907950 3.111858 1.083240 0.000000 6 Cl 2.689056 4.331748 2.907996 1.742146 2.401567 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group CS[SG(C2H2Cl2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000021 -0.664865 0.000000 2 17 0 1.483791 -1.577774 0.000000 3 1 0 -0.898060 -1.270614 0.000000 4 6 0 0.000000 0.664844 0.000000 5 1 0 0.898054 1.270574 0.000000 6 17 0 -1.483784 1.577783 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9504985 1.5130085 1.4709768 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000039173918 -1.256412184268 0.000000000000 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 -0.000039173918 -1.256412184268 0.000000000000 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 -0.000039173918 -1.256412184268 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000039173918 -1.256412184268 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 2.803959377102 -2.981559923196 0.000000000000 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 2.803959377102 -2.981559923196 0.000000000000 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 2.803959377102 -2.981559923196 0.000000000000 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 2.803959377102 -2.981559923196 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 2.803959377102 -2.981559923196 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 -1.697086620814 -2.401113347047 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 -1.697086620814 -2.401113347047 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 12 S 6 bf 37 - 37 0.000000000000 1.256373713240 0.000000000000 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 13 SP 3 bf 38 - 41 0.000000000000 1.256373713240 0.000000000000 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 14 SP 1 bf 42 - 45 0.000000000000 1.256373713240 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 15 D 1 bf 46 - 51 0.000000000000 1.256373713240 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 1.697075204120 2.401036145874 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 1.697075204120 2.401036145874 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom Cl6 Shell 18 S 6 bf 54 - 54 -2.803944879443 2.981578042452 0.000000000000 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 19 SP 6 bf 55 - 58 -2.803944879443 2.981578042452 0.000000000000 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 20 SP 3 bf 59 - 62 -2.803944879443 2.981578042452 0.000000000000 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 21 SP 1 bf 63 - 66 -2.803944879443 2.981578042452 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 22 D 1 bf 67 - 72 -2.803944879443 2.981578042452 0.000000000000 0.7500000000D+00 0.1000000000D+01 There are 54 symmetry adapted basis functions of A' symmetry. There are 18 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 54 18 NBsUse= 72 1.00D-06 NBFU= 54 18 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") 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') 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. Keep R1 integrals in memory in canonical form, NReq= 4159060. 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) = -997.778377823 A.U. after 12 cycles Convg = 0.8403D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3885437. 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. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.56593-101.56593 -10.26765 -10.26675 -9.48237 Alpha occ. eigenvalues -- -9.48236 -7.24647 -7.24646 -7.23656 -7.23655 Alpha occ. eigenvalues -- -7.23616 -7.23615 -0.90303 -0.86833 -0.73894 Alpha occ. eigenvalues -- -0.60039 -0.49337 -0.48627 -0.41327 -0.39644 Alpha occ. eigenvalues -- -0.35266 -0.33010 -0.32605 -0.25977 Alpha virt. eigenvalues -- -0.01910 -0.00012 0.04804 0.10760 0.18833 Alpha virt. eigenvalues -- 0.25661 0.35345 0.38339 0.39784 0.42415 Alpha virt. eigenvalues -- 0.43133 0.43474 0.43979 0.46730 0.48596 Alpha virt. eigenvalues -- 0.54933 0.59539 0.60118 0.76483 0.76941 Alpha virt. eigenvalues -- 0.83542 0.83972 0.84196 0.84534 0.85629 Alpha virt. eigenvalues -- 0.86629 0.87395 0.87898 0.98062 1.03157 Alpha virt. eigenvalues -- 1.06606 1.06949 1.17497 1.27335 1.42609 Alpha virt. eigenvalues -- 1.59122 1.86135 1.91175 1.95462 2.04066 Alpha virt. eigenvalues -- 2.25022 2.32575 2.61518 2.66497 4.01175 Alpha virt. eigenvalues -- 4.11055 4.29235 4.33457 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -101.56593-101.56593 -10.26765 -10.26675 -9.48237 1 1 C 1S 0.00000 0.00000 0.70197 -0.70208 -0.00012 2 2S 0.00003 0.00010 0.03435 -0.03516 -0.00010 3 2PX 0.00001 0.00005 0.00056 -0.00050 -0.00003 4 2PY -0.00002 -0.00003 -0.00041 -0.00010 0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00013 0.00010 -0.00654 0.01333 0.00187 7 3PX 0.00006 0.00004 -0.00193 0.00072 -0.00202 8 3PY -0.00009 0.00011 0.00095 0.00208 0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00005 -0.00680 0.00653 -0.00049 11 4YY -0.00002 0.00000 -0.00655 0.00627 -0.00013 12 4ZZ -0.00001 -0.00002 -0.00682 0.00666 -0.00014 13 4XY 0.00003 0.00004 0.00011 -0.00006 0.00030 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.08072 0.99272 -0.00001 0.00001 -0.17548 17 2S 0.00123 0.01512 -0.00002 0.00000 0.63015 18 2PX 0.00000 -0.00004 -0.00002 0.00002 -0.00314 19 2PY 0.00000 0.00003 0.00001 -0.00001 0.00202 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00171 -0.02097 0.00003 -0.00013 0.04560 22 3PX 0.00001 0.00003 0.00002 0.00001 -0.00074 23 3PY -0.00001 -0.00002 0.00003 -0.00005 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00011 0.00158 0.00244 -0.00192 -0.00730 26 4PX 0.00001 -0.00003 -0.00125 0.00091 0.00044 27 4PY 0.00001 0.00001 0.00078 -0.00075 -0.00043 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00061 0.00754 -0.00024 0.00027 -0.00986 30 5YY 0.00061 0.00754 -0.00014 0.00013 -0.01011 31 5ZZ 0.00061 0.00754 -0.00012 0.00006 -0.01023 32 5XY 0.00000 0.00000 0.00002 -0.00003 -0.00030 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00001 -0.00001 -0.00032 0.00015 -0.00046 36 2S -0.00002 0.00000 0.00076 -0.00133 -0.00024 37 4 C 1S 0.00000 0.00000 0.70174 0.70231 -0.00013 38 2S 0.00010 0.00001 0.03434 0.03517 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0.00425 -0.00075 -0.00021 -0.00002 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00143 63 4S 0.00001 0.00003 0.00028 0.00004 0.00000 64 4PX -0.00091 0.00194 -0.00008 0.00051 0.00000 65 4PY 0.00331 -0.00158 -0.00021 0.00008 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00105 67 5XX 0.00020 0.00001 -0.00004 0.00017 0.00000 68 5YY -0.00001 0.00000 0.00000 0.00000 0.00000 69 5ZZ -0.00003 0.00000 0.00001 -0.00002 0.00000 70 5XY 0.00022 -0.00001 -0.00004 0.00016 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 52 53 54 55 51 4YZ 0.00096 52 5 H 1S 0.00000 0.21111 53 2S 0.00000 0.09025 0.10624 54 6 Cl 1S 0.00000 0.00000 0.00000 2.16077 55 2S 0.00000 0.00000 0.00006 -0.16509 2.38808 56 2PX 0.00000 0.00000 0.00033 0.00000 0.00000 57 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 58 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 -0.00016 -0.00135 0.00056 -0.15177 60 3PX 0.00000 -0.00106 -0.01423 0.00000 0.00000 61 3PY 0.00000 0.00003 0.00088 0.00000 0.00000 62 3PZ 0.00082 0.00000 0.00000 0.00000 0.00000 63 4S 0.00000 -0.00037 0.00262 0.00228 -0.07220 64 4PX 0.00000 -0.00838 -0.02490 0.00000 0.00000 65 4PY 0.00000 0.00046 0.00252 0.00000 0.00000 66 4PZ 0.00068 0.00000 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00005 0.00011 0.00006 -0.00474 68 5YY 0.00000 0.00000 -0.00018 0.00006 -0.00421 69 5ZZ 0.00000 0.00000 0.00005 0.00006 -0.00380 70 5XY 0.00000 -0.00001 -0.00007 0.00000 0.00000 71 5XZ -0.00003 0.00000 0.00000 0.00000 0.00000 72 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 2.08890 57 2PY 0.00000 2.11333 58 2PZ 0.00000 0.00000 2.12661 59 3S 0.00000 0.00000 0.00000 1.23277 60 3PX -0.08468 0.00000 0.00000 0.00000 0.81090 61 3PY 0.00000 -0.10572 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 -0.11721 0.00000 0.00000 63 4S 0.00000 0.00000 0.00000 0.42597 0.00000 64 4PX -0.00942 0.00000 0.00000 0.00000 0.18656 65 4PY 0.00000 -0.01412 0.00000 0.00000 0.00000 66 4PZ 0.00000 0.00000 -0.01689 0.00000 0.00000 67 5XX 0.00000 0.00000 0.00000 -0.00494 0.00000 68 5YY 0.00000 0.00000 0.00000 -0.01053 0.00000 69 5ZZ 0.00000 0.00000 0.00000 -0.01492 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.98085 62 3PZ 0.00000 1.07029 63 4S 0.00000 0.00000 0.26798 64 4PX 0.00000 0.00000 0.00000 0.12509 65 4PY 0.29305 0.00000 0.00000 0.00000 0.23783 66 4PZ 0.00000 0.35467 0.00000 0.00000 0.00000 67 5XX 0.00000 0.00000 -0.00833 0.00000 0.00000 68 5YY 0.00000 0.00000 -0.00335 0.00000 0.00000 69 5ZZ 0.00000 0.00000 -0.00081 0.00000 0.00000 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.30550 67 5XX 0.00000 0.00480 68 5YY 0.00000 0.00003 0.00170 69 5ZZ 0.00000 -0.00028 0.00023 0.00166 70 5XY 0.00000 0.00000 0.00000 0.00000 0.00416 71 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 5XZ 0.00195 72 5YZ 0.00000 0.00089 Gross orbital populations: 1 1 1 C 1S 1.99178 2 2S 0.71025 3 2PX 0.64032 4 2PY 0.75043 5 2PZ 0.62199 6 3S 0.57198 7 3PX 0.25639 8 3PY 0.21088 9 3PZ 0.43457 10 4XX 0.01363 11 4YY 0.00895 12 4ZZ -0.02624 13 4XY 0.01604 14 4XZ 0.00309 15 4YZ 0.00771 16 2 Cl 1S 1.99865 17 2S 1.98784 18 2PX 1.98960 19 2PY 1.99129 20 2PZ 1.99244 21 3S 1.46850 22 3PX 1.06383 23 3PY 1.22833 24 3PZ 1.31061 25 4S 0.52183 26 4PX 0.31956 27 4PY 0.51721 28 4PZ 0.62203 29 5XX 0.00269 30 5YY -0.01417 31 5ZZ -0.02156 32 5XY 0.01248 33 5XZ 0.00518 34 5YZ 0.00239 35 3 H 1S 0.52131 36 2S 0.26819 37 4 C 1S 1.99178 38 2S 0.71025 39 2PX 0.64033 40 2PY 0.75042 41 2PZ 0.62199 42 3S 0.57198 43 3PX 0.25639 44 3PY 0.21088 45 3PZ 0.43457 46 4XX 0.01363 47 4YY 0.00895 48 4ZZ -0.02624 49 4XY 0.01604 50 4XZ 0.00309 51 4YZ 0.00771 52 5 H 1S 0.52131 53 2S 0.26819 54 6 Cl 1S 1.99865 55 2S 1.98784 56 2PX 1.98960 57 2PY 1.99129 58 2PZ 1.99244 59 3S 1.46850 60 3PX 1.06385 61 3PY 1.22832 62 3PZ 1.31061 63 4S 0.52183 64 4PX 0.31957 65 4PY 0.51720 66 4PZ 0.62203 67 5XX 0.00269 68 5YY -0.01417 69 5ZZ -0.02156 70 5XY 0.01248 71 5XZ 0.00518 72 5YZ 0.00239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103431 0.238816 0.374581 0.606038 -0.044326 -0.066787 2 Cl 0.238816 16.865137 -0.043638 -0.066788 0.001337 0.003883 3 H 0.374581 -0.043638 0.497842 -0.044325 0.003705 0.001337 4 C 0.606038 -0.066788 -0.044325 5.103431 0.374582 0.238816 5 H -0.044326 0.001337 0.003705 0.374582 0.497843 -0.043639 6 Cl -0.066787 0.003883 0.001337 0.238816 -0.043639 16.865130 Mulliken atomic charges: 1 1 C -0.211754 2 Cl 0.001253 3 H 0.210498 4 C -0.211754 5 H 0.210498 6 Cl 0.001260 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001256 2 Cl 0.001253 3 H 0.000000 4 C -0.001257 5 H 0.000000 6 Cl 0.001260 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.256059 2 Cl -0.309905 3 H 0.053844 4 C 0.256064 5 H 0.053842 6 Cl -0.309903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.309902 2 Cl -0.309905 3 H 0.000000 4 C 0.309905 5 H 0.000000 6 Cl -0.309903 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9672 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= -36.8177 YY= -36.8678 ZZ= -38.1807 XY= 2.9397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4710 YY= 0.4210 ZZ= -0.8920 XY= 2.9397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0003 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3804 YYYY= -453.8288 ZZZZ= -40.9451 XXXY= 158.5655 XXXZ= 0.0000 YYYX= 170.0058 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0670 XXZZ= -71.0447 YYZZ= -84.2292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5030 N-N= 1.744289653176D+02 E-N=-2.715088709092D+03 KE= 9.941960998492D+02 Symmetry A' KE= 9.004619688410D+02 Symmetry A" KE= 9.373413100824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -101.56593 136.90708 2 (A')--O -101.56593 136.90708 3 (A')--O -10.26765 15.87525 4 (A')--O -10.26675 15.88894 5 (A')--O -9.48237 21.54786 6 (A')--O -9.48236 21.54812 7 (A')--O -7.24647 20.53092 8 (A')--O -7.24646 20.53487 9 (A")--O -7.23656 20.55502 10 (A")--O -7.23655 20.55564 11 (A')--O -7.23616 20.55376 12 (A')--O -7.23615 20.55461 13 (A')--O -0.90303 2.35180 14 (A')--O -0.86833 2.85046 15 (A')--O -0.73894 2.47615 16 (A')--O -0.60039 1.54094 17 (A')--O -0.49337 1.95189 18 (A')--O -0.48627 1.52246 19 (A')--O -0.41327 2.00303 20 (A")--O -0.39644 1.59626 21 (A")--O -0.35266 2.22166 22 (A')--O -0.33010 2.38272 23 (A')--O -0.32605 2.30303 24 (A")--O -0.25977 1.93849 25 (A")--V -0.01910 1.51514 26 (A')--V -0.00012 2.56138 27 (A')--V 0.04804 1.82293 28 (A')--V 0.10760 1.01773 29 (A')--V 0.18833 1.26897 30 (A')--V 0.25661 1.33836 31 (A')--V 0.35345 2.00184 32 (A')--V 0.38339 2.05849 33 (A')--V 0.39784 2.59499 34 (A')--V 0.42415 2.60300 35 (A')--V 0.43133 2.89183 36 (A")--V 0.43474 2.55652 37 (A")--V 0.43979 2.66522 38 (A')--V 0.46730 2.81447 39 (A')--V 0.48596 1.81021 40 (A")--V 0.54933 2.12791 41 (A')--V 0.59539 2.14253 42 (A")--V 0.60118 2.32905 43 (A')--V 0.76483 2.11473 44 (A')--V 0.76941 2.77441 45 (A")--V 0.83542 2.56163 46 (A')--V 0.83972 2.57784 47 (A")--V 0.84196 2.57137 48 (A')--V 0.84534 2.66611 49 (A")--V 0.85629 2.61360 50 (A')--V 0.86629 2.67692 51 (A')--V 0.87395 2.58935 52 (A")--V 0.87898 2.54285 53 (A')--V 0.98062 2.50221 54 (A')--V 1.03157 2.76693 55 (A')--V 1.06606 2.66964 56 (A')--V 1.06949 3.03592 57 (A')--V 1.17497 2.54869 58 (A')--V 1.27335 2.70826 59 (A")--V 1.42609 2.70408 60 (A")--V 1.59122 2.83844 61 (A")--V 1.86135 3.13735 62 (A')--V 1.91175 3.34135 63 (A')--V 1.95462 3.64814 64 (A')--V 2.04066 3.47147 65 (A')--V 2.25022 3.87426 66 (A")--V 2.32575 3.63167 67 (A')--V 2.61518 4.43371 68 (A')--V 2.66497 4.84750 69 (A')--V 4.01175 10.76428 70 (A')--V 4.11055 12.04168 71 (A')--V 4.29235 14.21220 72 (A')--V 4.33457 12.93069 Total kinetic energy from orbitals= 9.941960998492D+02 Exact polarizability: 48.643 -19.351 54.876 0.000 0.000 18.460 Approx polarizability: 69.121 -27.168 83.421 0.000 0.000 25.873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007615 0.000000000 -0.000618800 2 17 -0.000005379 0.000000000 0.000273693 3 1 0.000017595 0.000000000 0.000151945 4 6 -0.000008760 0.000000000 0.000622203 5 1 -0.000017658 0.000000000 -0.000152688 6 17 0.000006587 0.000000000 -0.000276354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622203 RMS 0.000231967 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) 0.000000( 7) -0.000619( 13) 2 Cl -0.000005( 2) 0.000000( 8) 0.000274( 14) 3 H 0.000018( 3) 0.000000( 9) 0.000152( 15) 4 C -0.000009( 4) 0.000000( 10) 0.000622( 16) 5 H -0.000018( 5) 0.000000( 11) -0.000153( 17) 6 Cl 0.000007( 6) 0.000000( 12) -0.000276( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000622203 RMS 0.000231967 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 174.4289653176 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4159002. SCF Done: E(RB+HF-LYP) = -997.778464708 A.U. after 9 cycles Convg = 0.8365D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3884894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56842-101.56347 -10.26766 -10.26674 -9.48492 Alpha occ. eigenvalues -- -9.47984 -7.24895 -7.24400 -7.23913 -7.23875 Alpha occ. eigenvalues -- -7.23401 -7.23359 -0.90315 -0.86824 -0.73894 Alpha occ. eigenvalues -- -0.60040 -0.49354 -0.48615 -0.41324 -0.39655 Alpha occ. eigenvalues -- -0.35261 -0.33146 -0.32470 -0.25973 Alpha virt. eigenvalues -- -0.01910 -0.00021 0.04809 0.10752 0.18842 Alpha virt. eigenvalues -- 0.25656 0.35324 0.38354 0.39729 0.42410 Alpha virt. eigenvalues -- 0.43178 0.43304 0.44145 0.46743 0.48604 Alpha virt. eigenvalues -- 0.54935 0.59541 0.60118 0.76480 0.76940 Alpha virt. eigenvalues -- 0.83526 0.83948 0.84154 0.84536 0.85668 Alpha virt. eigenvalues -- 0.86641 0.87408 0.87914 0.98057 1.03155 Alpha virt. eigenvalues -- 1.06522 1.07039 1.17495 1.27337 1.42609 Alpha virt. eigenvalues -- 1.59122 1.86135 1.91174 1.95463 2.04066 Alpha virt. eigenvalues -- 2.25022 2.32575 2.61518 2.66497 4.01174 Alpha virt. eigenvalues -- 4.11054 4.29227 4.33465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108632 0.234690 0.374642 0.605911 -0.046859 -0.067013 2 Cl 0.234690 16.880920 -0.043261 -0.066564 0.001435 0.003883 3 H 0.374642 -0.043261 0.488168 -0.041873 0.003704 0.001242 4 C 0.605911 -0.066564 -0.041873 5.098827 0.374426 0.242778 5 H -0.046859 0.001435 0.003704 0.374426 0.507752 -0.044019 6 Cl -0.067013 0.003883 0.001242 0.242778 -0.044019 16.849459 Mulliken atomic charges: 1 1 C -0.210003 2 Cl -0.011102 3 H 0.217379 4 C -0.213505 5 H 0.203561 6 Cl 0.013670 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007376 2 Cl -0.011102 3 H 0.000000 4 C -0.009944 5 H 0.000000 6 Cl 0.013670 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.253341 2 Cl -0.321637 3 H 0.059008 4 C 0.258861 5 H 0.048632 6 Cl -0.298205 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.312349 2 Cl -0.321637 3 H 0.000000 4 C 0.307493 5 H 0.000000 6 Cl -0.298205 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2337 Y= 0.0930 Z= 0.0000 Tot= 0.2515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8181 YY= -36.8677 ZZ= -38.1808 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4708 YY= 0.4212 ZZ= -0.8919 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1959 YYY= 0.5380 ZZZ= 0.0000 XYY= -0.7293 XXY= 0.6596 XXZ= 0.0000 XZZ= -0.1275 YZZ= 0.0779 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3875 YYYY= -453.8291 ZZZZ= -40.9453 XXXY= 158.5675 XXXZ= 0.0000 YYYX= 170.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0697 XXZZ= -71.0449 YYZZ= -84.2292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5026 N-N= 1.744289653176D+02 E-N=-2.715088357495D+03 KE= 9.941960243096D+02 Exact polarizability: 48.647 -19.354 54.878 0.000 0.000 18.460 Approx polarizability: 69.133 -27.178 83.431 0.000 0.000 25.873 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001607569 0.000847903 0.000000000 2 17 0.001216010 -0.000583537 0.000000000 3 1 0.000223565 -0.000187988 0.000000000 4 6 -0.000534795 0.000224980 0.000000000 5 1 -0.000000428 0.000007880 0.000000000 6 17 0.000703216 -0.000309239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607569 RMS 0.000583788 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 174.4289653176 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4159002. SCF Done: E(RB+HF-LYP) = -997.778464642 A.U. after 9 cycles Convg = 0.8364D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3884894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56842-101.56347 -10.26766 -10.26674 -9.48492 Alpha occ. eigenvalues -- -9.47984 -7.24896 -7.24400 -7.23913 -7.23875 Alpha occ. eigenvalues -- -7.23401 -7.23359 -0.90315 -0.86824 -0.73894 Alpha occ. eigenvalues -- -0.60040 -0.49354 -0.48615 -0.41324 -0.39655 Alpha occ. eigenvalues -- -0.35261 -0.33146 -0.32470 -0.25973 Alpha virt. eigenvalues -- -0.01910 -0.00021 0.04809 0.10752 0.18842 Alpha virt. eigenvalues -- 0.25656 0.35324 0.38354 0.39729 0.42410 Alpha virt. eigenvalues -- 0.43178 0.43304 0.44145 0.46743 0.48604 Alpha virt. eigenvalues -- 0.54935 0.59541 0.60118 0.76481 0.76940 Alpha virt. eigenvalues -- 0.83526 0.83948 0.84154 0.84535 0.85668 Alpha virt. eigenvalues -- 0.86641 0.87408 0.87914 0.98057 1.03155 Alpha virt. eigenvalues -- 1.06522 1.07038 1.17495 1.27337 1.42609 Alpha virt. eigenvalues -- 1.59122 1.86135 1.91174 1.95463 2.04066 Alpha virt. eigenvalues -- 2.25022 2.32575 2.61518 2.66497 4.01174 Alpha virt. eigenvalues -- 4.11054 4.29227 4.33465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098826 0.242778 0.374426 0.605911 -0.041874 -0.066563 2 Cl 0.242778 16.849465 -0.044018 -0.067014 0.001241 0.003883 3 H 0.374426 -0.044018 0.507751 -0.046858 0.003704 0.001435 4 C 0.605911 -0.067014 -0.046858 5.108633 0.374642 0.234690 5 H -0.041874 0.001241 0.003704 0.374642 0.488169 -0.043262 6 Cl -0.066563 0.003883 0.001435 0.234690 -0.043262 16.880914 Mulliken atomic charges: 1 1 C -0.213504 2 Cl 0.013664 3 H 0.203561 4 C -0.210004 5 H 0.217379 6 Cl -0.011096 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009943 2 Cl 0.013664 3 H 0.000000 4 C 0.007375 5 H 0.000000 6 Cl -0.011096 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.258856 2 Cl -0.298206 3 H 0.048634 4 C 0.253345 5 H 0.059006 6 Cl -0.321636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307490 2 Cl -0.298206 3 H 0.000000 4 C 0.312352 5 H 0.000000 6 Cl -0.321636 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2336 Y= -0.0929 Z= 0.0000 Tot= 0.2514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8181 YY= -36.8677 ZZ= -38.1808 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4708 YY= 0.4212 ZZ= -0.8919 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1960 YYY= -0.5377 ZZZ= 0.0000 XYY= 0.7288 XXY= -0.6594 XXZ= 0.0000 XZZ= 0.1275 YZZ= -0.0778 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3875 YYYY= -453.8291 ZZZZ= -40.9453 XXXY= 158.5675 XXXZ= 0.0000 YYYX= 170.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0697 XXZZ= -71.0449 YYZZ= -84.2292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5026 N-N= 1.744289653176D+02 E-N=-2.715088357298D+03 KE= 9.941960243035D+02 Exact polarizability: 48.647 -19.354 54.878 0.000 0.000 18.460 Approx polarizability: 69.133 -27.178 83.431 0.000 0.000 25.873 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538332 -0.000225754 0.000000000 2 17 -0.000706152 0.000309566 0.000000000 3 1 -0.000000165 -0.000007431 0.000000000 4 6 0.001611056 -0.000848727 0.000000000 5 1 -0.000224160 0.000188437 0.000000000 6 17 -0.001218912 0.000583908 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611056 RMS 0.000585168 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 174.4289653176 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4159002. SCF Done: E(RB+HF-LYP) = -997.778475800 A.U. after 9 cycles Convg = 0.9207D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3884894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56851-101.56338 -10.26774 -10.26666 -9.48498 Alpha occ. eigenvalues -- -9.47978 -7.24903 -7.24393 -7.23918 -7.23882 Alpha occ. eigenvalues -- -7.23396 -7.23352 -0.90317 -0.86822 -0.73894 Alpha occ. eigenvalues -- -0.60041 -0.49346 -0.48623 -0.41322 -0.39656 Alpha occ. eigenvalues -- -0.35259 -0.33164 -0.32452 -0.25975 Alpha virt. eigenvalues -- -0.01909 -0.00021 0.04805 0.10756 0.18842 Alpha virt. eigenvalues -- 0.25658 0.35314 0.38349 0.39745 0.42418 Alpha virt. eigenvalues -- 0.43159 0.43314 0.44135 0.46755 0.48601 Alpha virt. eigenvalues -- 0.54933 0.59542 0.60121 0.76457 0.76964 Alpha virt. eigenvalues -- 0.83523 0.83945 0.84151 0.84533 0.85674 Alpha virt. eigenvalues -- 0.86630 0.87423 0.87914 0.98055 1.03156 Alpha virt. eigenvalues -- 1.06517 1.07045 1.17497 1.27336 1.42609 Alpha virt. eigenvalues -- 1.59121 1.86135 1.91174 1.95462 2.04066 Alpha virt. eigenvalues -- 2.25023 2.32575 2.61518 2.66498 4.01174 Alpha virt. eigenvalues -- 4.11055 4.29224 4.33467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095857 0.242274 0.374936 0.605884 -0.043463 -0.066194 2 Cl 0.242274 16.851255 -0.042581 -0.067360 0.001391 0.003885 3 H 0.374936 -0.042581 0.491921 -0.045174 0.003706 0.001293 4 C 0.605884 -0.067360 -0.045174 5.111507 0.374157 0.235200 5 H -0.043463 0.001391 0.003706 0.374157 0.503879 -0.044716 6 Cl -0.066194 0.003885 0.001293 0.235200 -0.044716 16.879107 Mulliken atomic charges: 1 1 C -0.209294 2 Cl 0.011136 3 H 0.215900 4 C -0.214213 5 H 0.205045 6 Cl -0.008575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006606 2 Cl 0.011136 3 H 0.000000 4 C -0.009168 5 H 0.000000 6 Cl -0.008575 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.264385 2 Cl -0.299861 3 H 0.058516 4 C 0.247741 5 H 0.049184 6 Cl -0.319965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322901 2 Cl -0.299861 3 H 0.000000 4 C 0.296924 5 H 0.000000 6 Cl -0.319965 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0929 Y= -0.2636 Z= 0.0000 Tot= 0.2795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8176 YY= -36.8681 ZZ= -38.1809 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4713 YY= 0.4207 ZZ= -0.8920 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5484 YYY= -1.3127 ZZZ= 0.0000 XYY= 0.6330 XXY= -0.6725 XXZ= 0.0000 XZZ= 0.0742 YZZ= -0.1702 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3822 YYYY= -453.8336 ZZZZ= -40.9455 XXXY= 158.5660 XXXZ= 0.0000 YYYX= 170.0063 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0687 XXZZ= -71.0445 YYZZ= -84.2296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5025 N-N= 1.744289653176D+02 E-N=-2.715088394284D+03 KE= 9.941960207987D+02 Exact polarizability: 48.645 -19.354 54.877 0.000 0.000 18.460 Approx polarizability: 69.131 -27.176 83.426 0.000 0.000 25.874 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362384 -0.000324414 0.000000000 2 17 -0.000584278 0.000547647 0.000000000 3 1 0.000043943 -0.000180755 0.000000000 4 6 0.001432530 -0.000911220 0.000000000 5 1 -0.000193485 0.000020051 0.000000000 6 17 -0.001061095 0.000848690 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432530 RMS 0.000561692 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 174.4289653176 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4159002. SCF Done: E(RB+HF-LYP) = -997.778475807 A.U. after 9 cycles Convg = 0.9207D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3884894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56851-101.56338 -10.26774 -10.26666 -9.48498 Alpha occ. eigenvalues -- -9.47978 -7.24903 -7.24393 -7.23918 -7.23882 Alpha occ. eigenvalues -- -7.23396 -7.23352 -0.90317 -0.86822 -0.73894 Alpha occ. eigenvalues -- -0.60041 -0.49346 -0.48623 -0.41322 -0.39656 Alpha occ. eigenvalues -- -0.35259 -0.33164 -0.32452 -0.25975 Alpha virt. eigenvalues -- -0.01909 -0.00021 0.04805 0.10756 0.18842 Alpha virt. eigenvalues -- 0.25658 0.35314 0.38349 0.39745 0.42418 Alpha virt. eigenvalues -- 0.43159 0.43314 0.44134 0.46755 0.48601 Alpha virt. eigenvalues -- 0.54933 0.59542 0.60121 0.76457 0.76964 Alpha virt. eigenvalues -- 0.83523 0.83945 0.84151 0.84533 0.85674 Alpha virt. eigenvalues -- 0.86630 0.87423 0.87914 0.98055 1.03156 Alpha virt. eigenvalues -- 1.06517 1.07045 1.17497 1.27336 1.42609 Alpha virt. eigenvalues -- 1.59121 1.86135 1.91174 1.95462 2.04066 Alpha virt. eigenvalues -- 2.25023 2.32575 2.61518 2.66498 4.01174 Alpha virt. eigenvalues -- 4.11055 4.29224 4.33467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111507 0.235200 0.374156 0.605884 -0.045175 -0.067359 2 Cl 0.235200 16.879113 -0.044715 -0.066195 0.001292 0.003885 3 H 0.374156 -0.044715 0.503878 -0.043462 0.003706 0.001391 4 C 0.605884 -0.066195 -0.043462 5.095857 0.374936 0.242274 5 H -0.045175 0.001292 0.003706 0.374936 0.491922 -0.042582 6 Cl -0.067359 0.003885 0.001391 0.242274 -0.042582 16.851248 Mulliken atomic charges: 1 1 C -0.214212 2 Cl -0.008581 3 H 0.205045 4 C -0.209295 5 H 0.215900 6 Cl 0.011142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009167 2 Cl -0.008581 3 H 0.000000 4 C 0.006605 5 H 0.000000 6 Cl 0.011142 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.247736 2 Cl -0.319966 3 H 0.049185 4 C 0.264390 5 H 0.058514 6 Cl -0.299859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.296921 2 Cl -0.319966 3 H 0.000000 4 C 0.322903 5 H 0.000000 6 Cl -0.299859 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0930 Y= 0.2636 Z= 0.0000 Tot= 0.2795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8176 YY= -36.8681 ZZ= -38.1809 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4713 YY= 0.4207 ZZ= -0.8920 XY= 2.9392 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5483 YYY= 1.3130 ZZZ= 0.0000 XYY= -0.6336 XXY= 0.6726 XXZ= 0.0000 XZZ= -0.0742 YZZ= 0.1703 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3822 YYYY= -453.8335 ZZZZ= -40.9455 XXXY= 158.5660 XXXZ= 0.0000 YYYX= 170.0062 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0687 XXZZ= -71.0445 YYZZ= -84.2296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5025 N-N= 1.744289653176D+02 E-N=-2.715088393605D+03 KE= 9.941960207248D+02 Exact polarizability: 48.645 -19.354 54.877 0.000 0.000 18.460 Approx polarizability: 69.131 -27.176 83.426 0.000 0.000 25.874 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428994 0.000910372 0.000000000 2 17 0.001058167 -0.000848322 0.000000000 3 1 0.000192890 -0.000019598 0.000000000 4 6 -0.000358895 0.000323664 0.000000000 5 1 -0.000044536 0.000181200 0.000000000 6 17 0.000581368 -0.000547316 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428994 RMS 0.000560440 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. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4289653176 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 174.4289653176 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4159002. SCF Done: E(RB+HF-LYP) = -997.778410784 A.U. after 7 cycles Convg = 0.5076D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 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. Store integrals in memory, NReq= 3884894. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 40.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56594-101.56593 -10.26765 -10.26675 -9.48237 Alpha occ. eigenvalues -- -9.48237 -7.24648 -7.24646 -7.23656 -7.23656 Alpha occ. eigenvalues -- -7.23616 -7.23616 -0.90304 -0.86833 -0.73894 Alpha occ. eigenvalues -- -0.60039 -0.49337 -0.48628 -0.41327 -0.39644 Alpha occ. eigenvalues -- -0.35266 -0.33010 -0.32605 -0.25977 Alpha virt. eigenvalues -- -0.01910 -0.00012 0.04804 0.10760 0.18833 Alpha virt. eigenvalues -- 0.25660 0.35339 0.38333 0.39783 0.42413 Alpha virt. eigenvalues -- 0.43132 0.43480 0.43985 0.46730 0.48596 Alpha virt. eigenvalues -- 0.54933 0.59530 0.60127 0.76484 0.76941 Alpha virt. eigenvalues -- 0.83542 0.83972 0.84195 0.84533 0.85628 Alpha virt. eigenvalues -- 0.86630 0.87394 0.87898 0.98062 1.03157 Alpha virt. eigenvalues -- 1.06606 1.06949 1.17497 1.27335 1.42609 Alpha virt. eigenvalues -- 1.59121 1.86135 1.91175 1.95462 2.04066 Alpha virt. eigenvalues -- 2.25022 2.32575 2.61518 2.66497 4.01175 Alpha virt. eigenvalues -- 4.11055 4.29235 4.33457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103463 0.238803 0.374581 0.606027 -0.044326 -0.066791 2 Cl 0.238803 16.865154 -0.043638 -0.066792 0.001337 0.003883 3 H 0.374581 -0.043638 0.497841 -0.044325 0.003705 0.001337 4 C 0.606027 -0.066792 -0.044325 5.103464 0.374581 0.238803 5 H -0.044326 0.001337 0.003705 0.374581 0.497842 -0.043639 6 Cl -0.066791 0.003883 0.001337 0.238803 -0.043639 16.865148 Mulliken atomic charges: 1 1 C -0.211756 2 Cl 0.001253 3 H 0.210500 4 C -0.211757 5 H 0.210500 6 Cl 0.001260 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001256 2 Cl 0.001253 3 H 0.000000 4 C -0.001257 5 H 0.000000 6 Cl 0.001260 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.256054 2 Cl -0.309912 3 H 0.053856 4 C 0.256058 5 H 0.053854 6 Cl -0.309910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.309909 2 Cl -0.309912 3 H 0.000000 4 C 0.309912 5 H 0.000000 6 Cl -0.309910 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 688.9673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0887 Tot= 0.0887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8177 YY= -36.8678 ZZ= -38.1809 XY= 2.9397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4711 YY= 0.4210 ZZ= -0.8921 XY= 2.9397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= -0.1180 XYY= -0.0003 XXY= 0.0001 XXZ= -0.1538 XZZ= 0.0000 YZZ= 0.0001 YYZ= -0.1935 XYZ= 0.1243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.3808 YYYY= -453.8293 ZZZZ= -40.9456 XXXY= 158.5657 XXXZ= 0.0000 YYYX= 170.0060 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0671 XXZZ= -71.0450 YYZZ= -84.2296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 58.5032 N-N= 1.744289653176D+02 E-N=-2.715088605615D+03 KE= 9.941960672421D+02 Exact polarizability: 48.642 -19.351 54.875 0.000 0.000 18.460 Approx polarizability: 69.121 -27.169 83.422 0.000 0.000 25.873 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534064 0.000311062 0.000238594 2 17 0.000237749 -0.000136353 0.000097963 3 1 0.000120627 -0.000093456 -0.000336553 4 6 0.000537579 -0.000311869 0.000238592 5 1 -0.000121217 0.000093909 -0.000336548 6 17 -0.000240673 0.000136707 0.000097953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537579 RMS 0.000271451 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.3079009070D-04 Isotropic polarizability= 40.66 Bohr**3. 1 2 3 1 0.486433D+02 2 -0.193522D+02 0.548753D+02 3 0.000000D+00 0.000000D+00 0.184600D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9511574982D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 7.1526741925D-04 Max difference in off-diagonal hyperpolarizabilities= 4.9355276133D-07 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.106588D-02 K= 2 block: 1 2 1 -0.460703D-04 2 -0.472364D-03 -0.131163D-02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.356829D-04 0.272910D-04 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -25.2942 -11.5171 -5.0902 -0.0054 -0.0044 -0.0043 Low frequencies --- 213.1421 237.7626 350.6476 Diagonal vibrational polarizability: 4.4470928 3.1596970 2.2658202 Diagonal vibrational hyperpolarizability: -0.0008765 -0.0003648 0.0000000 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 -- 213.1421 237.7626 350.6476 Red. masses -- 8.4198 6.5415 20.2441 Frc consts -- 0.2254 0.2179 1.4665 IR Inten -- 0.5228 3.7254 0.0000 Raman Activ -- 0.0000 0.0000 8.0002 Depolar (P) -- 0.7500 0.6849 0.3947 Depolar (U) -- 0.8571 0.8130 0.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.49 -0.24 -0.34 0.00 0.23 -0.03 0.00 2 17 0.00 0.00 -0.18 0.08 0.13 0.00 0.33 -0.40 0.00 3 1 0.00 0.00 0.48 -0.11 -0.54 0.00 0.36 -0.22 0.00 4 6 0.00 0.00 0.49 -0.24 -0.34 0.00 -0.23 0.03 0.00 5 1 0.00 0.00 0.48 -0.11 -0.54 0.00 -0.36 0.22 0.00 6 17 0.00 0.00 -0.18 0.08 0.13 0.00 -0.33 0.40 0.00 4 5 6 A" A' A' Frequencies -- 782.3986 816.2912 853.4312 Red. masses -- 1.8223 9.9779 4.6807 Frc consts -- 0.6572 3.9172 2.0086 IR Inten -- 0.0000 134.7290 0.0000 Raman Activ -- 6.9219 0.0000 8.3921 Depolar (P) -- 0.7500 0.3893 0.3392 Depolar (U) -- 0.8571 0.5604 0.5066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.45 -0.30 0.00 0.38 0.01 0.00 2 17 0.00 0.00 -0.01 -0.16 0.11 0.00 -0.09 0.02 0.00 3 1 0.00 0.00 -0.68 0.37 -0.18 0.00 0.54 -0.24 0.00 4 6 0.00 0.00 -0.19 0.45 -0.30 0.00 -0.38 -0.01 0.00 5 1 0.00 0.00 0.68 0.37 -0.18 0.00 -0.54 0.24 0.00 6 17 0.00 0.00 0.01 -0.16 0.11 0.00 0.09 -0.02 0.00 7 8 9 A" A' A' Frequencies -- 935.2230 1242.6727 1319.0594 Red. masses -- 1.0836 1.0996 1.1823 Frc consts -- 0.5584 1.0005 1.2120 IR Inten -- 63.5767 20.4832 0.0000 Raman Activ -- 0.0000 0.0000 19.7175 Depolar (P) -- 0.7500 0.4673 0.4213 Depolar (U) -- 0.8571 0.6369 0.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.01 -0.06 0.00 0.08 0.05 0.00 2 17 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.70 -0.42 0.56 0.00 -0.32 0.63 0.00 4 6 0.00 0.00 -0.06 0.01 -0.06 0.00 -0.08 -0.05 0.00 5 1 0.00 0.00 0.70 -0.42 0.56 0.00 0.32 -0.63 0.00 6 17 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 11 12 A' A' A' Frequencies -- 1666.5831 3249.3329 3252.3207 Red. masses -- 6.7405 1.0860 1.1023 Frc consts -- 11.0305 6.7560 6.8699 IR Inten -- 0.0000 13.7651 0.0000 Raman Activ -- 23.8245 0.0003 125.0808 Depolar (P) -- 0.1443 0.3036 0.3049 Depolar (U) -- 0.2522 0.4658 0.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.51 0.00 -0.05 -0.03 0.00 0.05 0.04 0.00 2 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.48 -0.11 0.00 0.58 0.40 0.00 -0.58 -0.40 0.00 4 6 0.07 -0.51 0.00 -0.05 -0.03 0.00 -0.05 -0.04 0.00 5 1 -0.48 0.11 0.00 0.58 0.40 0.00 0.58 0.40 0.00 6 17 -0.01 0.01 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 17 and mass 34.96885 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 34.083551192.816321226.89987 X -0.67092 0.74153 0.00000 Y 0.74153 0.67092 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.54122 0.07261 0.07060 Rotational constants (GHZ): 52.95050 1.51301 1.47098 Zero-point vibrational energy 89234.6 (Joules/Mol) 21.32759 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 306.66 342.09 504.50 1125.70 1174.46 (Kelvin) 1227.90 1345.58 1787.93 1897.83 2397.84 4675.06 4679.36 Zero-point correction= 0.033988 (Hartree/Particle) Thermal correction to Energy= 0.038521 Thermal correction to Enthalpy= 0.039465 Thermal correction to Gibbs Free Energy= 0.005835 Sum of electronic and zero-point Energies= -997.744390 Sum of electronic and thermal Energies= -997.739857 Sum of electronic and thermal Enthalpies= -997.738913 Sum of electronic and thermal Free Energies= -997.772543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.172 13.823 70.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 25.415 Vibrational 22.395 7.862 5.771 Vibration 1 0.644 1.821 2.017 Vibration 2 0.656 1.783 1.820 Vibration 3 0.728 1.574 1.163 Q Log10(Q) Ln(Q) Total Bot 0.207030D-02 -2.683966 -6.180061 Total V=0 0.889706D+13 12.949247 29.816742 Vib (Bot) 0.700936D-15 -15.154322 -34.894115 Vib (Bot) 1 0.930668D+00 -0.031205 -0.071853 Vib (Bot) 2 0.825529D+00 -0.083268 -0.191731 Vib (Bot) 3 0.525947D+00 -0.279058 -0.642555 Vib (V=0) 0.301225D+01 0.478891 1.102687 Vib (V=0) 1 0.155648D+01 0.192143 0.442425 Vib (V=0) 2 0.146514D+01 0.165880 0.381952 Vib (V=0) 3 0.122569D+01 0.088379 0.203501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.799485D+05 4.902810 11.289138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007615 0.000000000 -0.000618800 2 17 -0.000005379 0.000000000 0.000273693 3 1 0.000017595 0.000000000 0.000151945 4 6 -0.000008760 0.000000000 0.000622203 5 1 -0.000017658 0.000000000 -0.000152688 6 17 0.000006587 0.000000000 -0.000276354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622203 RMS 0.000231967 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000008( 1) 0.000000( 7) -0.000619( 13) 2 Cl -0.000005( 2) 0.000000( 8) 0.000274( 14) 3 H 0.000018( 3) 0.000000( 9) 0.000152( 15) 4 C -0.000009( 4) 0.000000( 10) 0.000622( 16) 5 H -0.000018( 5) 0.000000( 11) -0.000153( 17) 6 Cl 0.000007( 6) 0.000000( 12) -0.000276( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000622203 RMS 0.000231967 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 0.82964 Y1 0.00000 0.08909 Z1 0.09210 0.00000 0.49608 X2 -0.04185 0.00000 0.00219 0.03005 Y2 0.00000 -0.01944 0.00000 0.00000 0.01030 Z2 0.00553 0.00000 -0.18080 0.00666 0.00000 X3 -0.30802 0.00000 0.11163 0.00682 0.00000 Y3 0.00000 -0.03475 0.00000 0.00000 0.00285 Z3 0.11840 0.00000 -0.09655 0.01814 0.00000 X4 -0.46789 0.00000 -0.19584 0.00518 0.00000 Y4 0.00000 -0.04488 0.00000 0.00000 0.00464 Z4 -0.19584 0.00000 -0.19408 -0.02325 0.00000 X5 -0.01707 0.00000 0.01317 0.00115 0.00000 Y5 0.00000 0.00534 0.00000 0.00000 -0.00435 Z5 -0.01667 0.00000 0.01138 -0.00041 0.00000 X6 0.00518 0.00000 -0.02325 -0.00135 0.00000 Y6 0.00000 0.00464 0.00000 0.00000 0.00600 Z6 -0.00353 0.00000 -0.03603 -0.00333 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.24385 X3 -0.00554 0.31897 Y3 0.00000 0.00000 0.02143 Z3 -0.02429 -0.11687 0.00000 0.11046 X4 -0.00353 -0.01707 0.00000 -0.01667 0.82963 Y4 0.00000 0.00000 0.00534 0.00000 0.00000 Z4 -0.03603 0.01317 0.00000 0.01138 0.09210 X5 0.00021 -0.00185 0.00000 -0.00260 -0.30801 Y5 0.00000 0.00000 0.00948 0.00000 0.00000 Z5 0.00093 -0.00260 0.00000 -0.00193 0.11841 X6 -0.00333 0.00115 0.00000 -0.00041 -0.04185 Y6 0.00000 0.00000 -0.00435 0.00000 0.00000 Z6 -0.00366 0.00021 0.00000 0.00093 0.00553 Y4 Z4 X5 Y5 Z5 Y4 0.08909 Z4 0.00000 0.49610 X5 0.00000 0.11164 0.31896 Y5 -0.03475 0.00000 0.00000 0.02143 Z5 0.00000 -0.09656 -0.11688 0.00000 0.11047 X6 0.00000 0.00218 0.00682 0.00000 0.01814 Y6 -0.01944 0.00000 0.00000 0.00285 0.00000 Z6 0.00000 -0.18081 -0.00554 0.00000 -0.02429 X6 Y6 Z6 X6 0.03005 Y6 0.00000 0.01030 Z6 0.00666 0.00000 0.24386 Eigenvalues --- 0.01732 0.01828 0.05333 0.06918 0.09838 Eigenvalues --- 0.13277 0.15009 0.25799 0.40752 0.74754 Eigenvalues --- 0.76238 1.47385 Angle between quadratic step and forces= 50.38 degrees. Linear search not attempted -- first point. TrRot= 0.000010 0.000000 0.000003 0.000000 0.000106 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.07728 0.00001 0.00000 0.00027 0.00035 1.07763 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.64656 -0.00062 0.00000 -0.00080 -0.00092 0.64564 X2 1.11342 -0.00001 0.00000 0.00034 0.00077 1.11418 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.93855 0.00027 0.00000 0.00075 0.00064 3.93919 X3 2.93212 0.00002 0.00000 0.00104 0.00103 2.93315 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.21941 0.00015 0.00000 0.00139 0.00108 -0.21833 X4 -1.07723 -0.00001 0.00000 -0.00031 -0.00037 -1.07760 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.64657 0.00062 0.00000 0.00082 0.00094 -0.64563 X5 -2.93204 -0.00002 0.00000 -0.00110 -0.00107 -2.93311 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.21944 -0.00015 0.00000 -0.00141 -0.00110 0.21834 X6 -1.11344 0.00001 0.00000 -0.00030 -0.00071 -1.11415 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.93855 -0.00028 0.00000 -0.00076 -0.00064 -3.93918 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-9.215779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2Cl2|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Dichloroethylene(trans-)(Cl( H)C=CH||0,1|C,0.570073242,0.,0.342142599|Cl,0.5891951273,0.,2.08419178 64|H,1.5516091535,0.,-0.1161081769|C,-0.5700451185,0.,-0.3421498962|H, -1.5515710165,0.,0.1161240212|Cl,-0.5892072966,0.,-2.084190143||Versio n=x86-Win32-G03RevB.04|State=1-A'|HF=-997.7783778|RMSD=8.403e-009|RMSF =2.320e-004|Dipole=0.0000071,0.,-0.000016|DipoleDeriv=0.0560967,0.,-0. 0231268,0.,-0.1262569,0.,0.1668123,0.,0.8383358,-0.1102357,0.,0.002768 2,0.,-0.0518382,0.,-0.1954378,0.,-0.7676399,0.0541364,0.,0.0203549,0., 0.1780929,0.,0.0286188,0.,-0.0706982,0.0561012,0.,-0.0231028,0.,-0.126 2552,0.,0.1668353,0.,0.8383447,0.0541347,0.,0.0203541,0.,0.1780903,0., 0.0286179,0.,-0.0706994,-0.1102333,0.,0.0027525,0.,-0.0518329,0.,-0.19 54467,0.,-0.7676431|Polar=36.1464377,0.,18.4600009,11.8514041,0.,67.37 21626|PolarDeriv=1.9950004,0.,0.2866677,6.0909957,0.,7.1850336,0.,4.68 24916,0.,0.,3.0665366,0.,4.8173285,0.,0.4634541,2.4005972,0.,1.396434, 2.56703,0.,-0.0338402,5.7962082,0.,-0.3365488,0.,0.7912207,0.,0.,5.636 492,0.,-0.2795103,0.,0.1845693,0.7534679,0.,12.7276947,6.8321075,0.,0. 2653814,-1.6665994,0.,2.1743803,0.,0.9950529,0.,0.,-1.2459999,0.,-2.32 9403,0.,-0.2423802,2.761184,0.,-0.336372,-1.9950433,0.,-0.2866719,-6.0 909444,0.,-7.1849473,0.,-4.6824114,0.,0.,-3.0665568,0.,-4.8173866,0.,- 0.4634424,-2.4005222,0.,-1.3967537,-6.8318885,0.,-0.265367,1.6665915,0 .,-2.1744399,0.,-0.9950454,0.,0.,1.2460016,0.,2.3294169,0.,0.2423884,- 2.7611803,0.,0.3365204,-2.5672061,0.,0.03383,-5.7962515,0.,0.336522,0. ,-0.7913084,0.,0.,-5.6364735,0.,0.2795545,0.,-0.1845892,-0.7535467,0., -12.7275235|HyperPolar=0.0015396,0.,-0.000005,0.,0.0001424,0.,-0.00004 46,0.0004162,0.,-0.0007626|PG=CS [SG(C2H2Cl2)]|NImag=0||0.82964147,0., 0.08909408,0.09210276,0.,0.49608188,-0.04184999,0.,0.00218791,0.030050 53,0.,-0.01943989,0.,0.,0.01029749,0.00553306,0.,-0.18080397,0.0066582 5,0.,0.24385496,-0.30802149,0.,0.11163211,0.00681964,0.,-0.00553615,0. 31896795,0.,-0.03474848,0.,0.,0.00285253,0.,0.,0.02142687,0.11840253,0 .,-0.09655499,0.01814287,0.,-0.02428955,-0.11687169,0.,0.11046240,-0.4 6788640,0.,-0.19583964,0.00518440,0.,-0.00353110,-0.01706716,0.,-0.016 66803,0.82963320,0.,-0.04488483,0.,0.,0.00463826,0.,0.,0.00534073,0.,0 .,0.08909444,-0.19583911,0.,-0.19407824,-0.02324927,0.,-0.03602926,0.0 1316606,0.,0.01138361,0.09210210,0.,0.49609737,-0.01706823,0.,0.013166 41,0.00114874,0.,0.00021005,-0.00184769,0.,-0.00260045,-0.30801435,0., 0.11163575,0.31896150,0.,0.00534088,0.,0.,-0.00435311,0.,0.,0.00948136 ,0.,0.,-0.03474911,0.,0.,0.02142726,-0.01666793,0.,0.01138332,-0.00040 566,0.,0.00092604,-0.00260038,0.,-0.00192770,0.11840655,0.,-0.09655982 ,-0.11687503,0.,0.11046837,0.00518463,0.,-0.02324954,-0.00135333,0.,-0 .00333412,0.00114874,0.,-0.00040524,-0.04184970,0.,0.00218447,0.006820 03,0.,0.01814245,0.03004962,0.,0.00463825,0.,0.,0.00600472,0.,0.,-0.00 435301,0.,0.,-0.01943948,0.,0.,0.00285273,0.,0.,0.01029680,-0.00353131 ,0.,-0.03602800,-0.00333410,0.,-0.00365822,0.00021005,0.,0.00092624,0. 00553012,0.,-0.18081366,-0.00553674,0.,-0.02429020,0.00666197,0.,0.243 86384||-0.00000762,0.,0.00061880,0.00000538,0.,-0.00027369,-0.00001759 ,0.,-0.00015195,0.00000876,0.,-0.00062220,0.00001766,0.,0.00015269,-0. 00000659,0.,0.00027635|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 19:35:00 2010.