Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 672. 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; ---------- Chloroform ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4545 0.00009 0.00003 H 1.54017 0.00011 0. Cl -0.08364 1.70513 -0.00001 Cl -0.08367 -0.85257 -1.47653 Cl -0.0837 -0.8526 1.47653 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 0.454496 0.000092 0.000026 2 1 0 1.540168 0.000113 0.000001 3 17 0 -0.083642 1.705135 -0.000009 4 17 0 -0.083671 -0.852570 -1.476530 5 17 0 -0.083695 -0.852604 1.476530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085672 0.000000 3 Cl 1.787950 2.354540 0.000000 4 Cl 1.787980 2.354584 2.953298 0.000000 5 Cl 1.787961 2.354612 2.953337 2.953060 0.000000 Stoichiometry CHCl3 Framework group C1[X(CHCl3)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000101 -0.000029 0.454496 2 1 0 -0.000150 0.000000 1.540168 3 17 0 -1.701498 -0.111282 -0.083683 4 17 0 0.754384 1.529027 -0.083662 5 17 0 0.947159 -1.417734 -0.083664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1975651 3.1968436 1.6570699 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000190591362 -0.000055510950 0.858873008306 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 -0.000190591362 -0.000055510950 0.858873008306 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 -0.000190591362 -0.000055510950 0.858873008306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000190591362 -0.000055510950 0.858873008306 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.000284147585 0.000000000000 2.910495121300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.000284147585 0.000000000000 2.910495121300 0.1612777588D+00 0.1000000000D+01 Atom Cl3 Shell 7 S 6 bf 18 - 18 -3.215364618550 -0.210292864654 -0.158137393634 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 8 SP 6 bf 19 - 22 -3.215364618550 -0.210292864654 -0.158137393634 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 9 SP 3 bf 23 - 26 -3.215364618550 -0.210292864654 -0.158137393634 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 10 SP 1 bf 27 - 30 -3.215364618550 -0.210292864654 -0.158137393634 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 11 D 1 bf 31 - 36 -3.215364618550 -0.210292864654 -0.158137393634 0.7500000000D+00 0.1000000000D+01 Atom Cl4 Shell 12 S 6 bf 37 - 37 1.425578399995 2.889442211316 -0.158097803810 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 Cl4 Shell 13 SP 6 bf 38 - 41 1.425578399995 2.889442211316 -0.158097803810 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 Cl4 Shell 14 SP 3 bf 42 - 45 1.425578399995 2.889442211316 -0.158097803810 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 Cl4 Shell 15 SP 1 bf 46 - 49 1.425578399995 2.889442211316 -0.158097803810 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 16 D 1 bf 50 - 55 1.425578399995 2.889442211316 -0.158097803810 0.7500000000D+00 0.1000000000D+01 Atom Cl5 Shell 17 S 6 bf 56 - 56 1.789870200659 -2.679129829066 -0.158102047917 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 18 SP 6 bf 57 - 60 1.789870200659 -2.679129829066 -0.158102047917 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 19 SP 3 bf 61 - 64 1.789870200659 -2.679129829066 -0.158102047917 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 20 SP 1 bf 65 - 68 1.789870200659 -2.679129829066 -0.158102047917 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 21 D 1 bf 69 - 74 1.789870200659 -2.679129829066 -0.158102047917 0.7500000000D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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) 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= 4564782. 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) = -1419.27911659 A.U. after 13 cycles Convg = 0.1874D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4282452. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 97 with in-core refinement. Isotropic polarizability for W= 0.000000 39.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57489-101.57489-101.57488 -10.37706 -9.49183 Alpha occ. eigenvalues -- -9.49182 -9.49181 -7.25650 -7.25648 -7.25647 Alpha occ. eigenvalues -- -7.24549 -7.24548 -7.24548 -7.24535 -7.24535 Alpha occ. eigenvalues -- -7.24534 -0.94921 -0.84799 -0.84797 -0.66179 Alpha occ. eigenvalues -- -0.51568 -0.48120 -0.48119 -0.35944 -0.35942 Alpha occ. eigenvalues -- -0.33355 -0.33353 -0.33085 -0.31593 Alpha virt. eigenvalues -- -0.04983 0.00356 0.00359 0.08150 0.28937 Alpha virt. eigenvalues -- 0.35755 0.35758 0.39657 0.39659 0.40412 Alpha virt. eigenvalues -- 0.42305 0.44697 0.44699 0.48702 0.48702 Alpha virt. eigenvalues -- 0.49674 0.50353 0.59304 0.59305 0.75931 Alpha virt. eigenvalues -- 0.75934 0.78336 0.84126 0.84841 0.84843 Alpha virt. eigenvalues -- 0.85308 0.85310 0.86295 0.87820 0.99419 Alpha virt. eigenvalues -- 1.02065 1.02066 1.05427 1.05430 1.17890 Alpha virt. eigenvalues -- 1.35028 1.70480 1.70482 2.07366 2.07370 Alpha virt. eigenvalues -- 2.13464 3.94814 4.24830 4.24834 4.28932 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.57489-101.57489-101.57488 -10.37706 -9.49183 1 1 C 1S -0.00001 -0.00001 -0.00002 0.99318 0.00000 2 2S 0.00002 0.00002 0.00005 0.04869 0.00012 3 2PX -0.00008 0.00000 0.00003 0.00000 0.00059 4 2PY -0.00001 0.00008 -0.00002 0.00000 0.00007 5 2PZ -0.00001 -0.00001 -0.00002 -0.00067 0.00002 6 3S 0.00015 0.00012 0.00038 -0.01572 -0.00013 7 3PX 0.00004 0.00000 -0.00002 0.00000 -0.00140 8 3PY 0.00001 -0.00004 0.00001 0.00000 -0.00016 9 3PZ -0.00001 -0.00001 -0.00002 0.00076 0.00002 10 4XX -0.00005 -0.00002 -0.00006 -0.00882 -0.00052 11 4YY 0.00000 -0.00002 -0.00007 -0.00882 0.00039 12 4ZZ -0.00002 -0.00001 -0.00005 -0.00861 0.00001 13 4XY 0.00000 -0.00002 0.00001 0.00000 -0.00004 14 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00037 15 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00004 16 2 H 1S -0.00001 -0.00001 -0.00004 0.00004 -0.00002 17 2S -0.00005 -0.00004 -0.00012 0.00223 0.00013 18 3 Cl 1S 0.95963 0.12430 0.23594 -0.00001 -0.24717 19 2S 0.01461 0.00189 0.00360 -0.00002 0.88769 20 2PX 0.00005 0.00001 0.00002 -0.00001 0.00458 21 2PY 0.00000 0.00000 0.00000 0.00000 0.00030 22 2PZ 0.00001 0.00000 0.00001 0.00000 0.00157 23 3S -0.02028 -0.00261 -0.00493 0.00013 0.06467 24 3PX -0.00004 -0.00001 -0.00004 0.00019 0.00112 25 3PY 0.00000 0.00000 0.00000 0.00001 0.00009 26 3PZ -0.00001 0.00000 -0.00001 0.00004 0.00021 27 4S 0.00157 0.00016 0.00022 0.00254 -0.01297 28 4PX 0.00005 -0.00002 -0.00008 0.00155 -0.00237 29 4PY 0.00001 -0.00004 0.00001 0.00010 -0.00019 30 4PZ 0.00000 0.00000 0.00000 0.00039 -0.00037 31 5XX 0.00728 0.00093 0.00175 -0.00015 -0.01386 32 5YY 0.00729 0.00094 0.00179 -0.00015 -0.01432 33 5ZZ 0.00728 0.00094 0.00179 -0.00016 -0.01419 34 5XY 0.00000 -0.00002 0.00000 0.00000 0.00003 35 5XZ 0.00000 0.00000 0.00000 -0.00004 0.00018 36 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 37 4 Cl 1S -0.22492 0.85068 0.46666 -0.00001 0.10879 38 2S -0.00342 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Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.69853 3 2PX 0.57451 4 2PY 0.57449 5 2PZ 0.75766 6 3S 0.74619 7 3PX 0.30304 8 3PY 0.30305 9 3PZ 0.38612 10 4XX 0.00721 11 4YY 0.00720 12 4ZZ 0.01284 13 4XY 0.01649 14 4XZ 0.00862 15 4YZ 0.00862 16 2 H 1S 0.52136 17 2S 0.20138 18 3 Cl 1S 1.99865 19 2S 1.98796 20 2PX 1.98845 21 2PY 1.99250 22 2PZ 1.99227 23 3S 1.47681 24 3PX 0.95793 25 3PY 1.32943 26 3PZ 1.30068 27 4S 0.51763 28 4PX 0.22654 29 4PY 0.61617 30 4PZ 0.59218 31 5XX 0.01242 32 5YY -0.02104 33 5ZZ -0.01945 34 5XY 0.00374 35 5XZ 0.00685 36 5YZ 0.00040 37 4 Cl 1S 1.99865 38 2S 1.98796 39 2PX 1.99172 40 2PY 1.98924 41 2PZ 1.99227 42 3S 1.47681 43 3PX 1.25761 44 3PY 1.02972 45 3PZ 1.30067 46 4S 0.51765 47 4PX 0.54094 48 4PY 0.30184 49 4PZ 0.59219 50 5XX -0.01710 51 5YY 0.00344 52 5ZZ -0.01945 53 5XY 0.00878 54 5XZ 0.00164 55 5YZ 0.00560 56 5 Cl 1S 1.99865 57 2S 1.98796 58 2PX 1.99126 59 2PY 1.98970 60 2PZ 1.99227 61 3S 1.47680 62 3PX 1.21536 63 3PY 1.07199 64 3PZ 1.30067 65 4S 0.51764 66 4PX 0.49656 67 4PY 0.34620 68 4PZ 0.59217 69 5XX -0.01419 70 5YY -0.00129 71 5ZZ -0.01945 72 5XY 0.01061 73 5XZ 0.00238 74 5YZ 0.00487 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.381779 0.365399 0.216523 0.216537 0.216542 2 H 0.365399 0.510752 -0.051143 -0.051133 -0.051133 3 Cl 0.216523 -0.051143 16.930631 -0.067946 -0.067935 4 Cl 0.216537 -0.051133 -0.067946 16.930719 -0.067992 5 Cl 0.216542 -0.051133 -0.067935 -0.067992 16.930681 Mulliken atomic charges: 1 1 C -0.396780 2 H 0.277258 3 Cl 0.039869 4 Cl 0.039815 5 Cl 0.039837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119521 2 H 0.000000 3 Cl 0.039869 4 Cl 0.039815 5 Cl 0.039837 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098144 2 H -0.052850 3 Cl -0.348398 4 Cl -0.348472 5 Cl -0.348424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.045294 2 H 0.000000 3 Cl -0.348398 4 Cl -0.348472 5 Cl -0.348424 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 1.2758 Tot= 1.2758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3044 YY= -44.3056 ZZ= -41.8274 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8252 YY= -0.8265 ZZ= 1.6517 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2238 YYY= 0.6394 ZZZ= 3.2228 XYY= 3.2240 XXY= -0.6401 XXZ= -2.4390 XZZ= -0.0004 YZZ= -0.0002 YYZ= -2.4384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.8696 YYYY= -356.8114 ZZZZ= -58.3049 XXXY= -0.0021 XXXZ= 3.7508 YYYX= 0.0002 YYYZ= -0.7444 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -118.9440 XXZZ= -73.3531 YYZZ= -73.3410 XXYZ= 0.7446 YYXZ= -3.7512 ZZXY= -0.0002 N-N= 2.603062846694D+02 E-N=-3.890790228255D+03 KE= 1.414732424135D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.57489 136.90694 2 (A)--O -101.57489 136.90692 3 (A)--O -101.57488 136.90721 4 (A)--O -10.37706 15.89241 5 (A)--O -9.49183 21.54724 6 (A)--O -9.49182 21.54724 7 (A)--O -9.49181 21.54740 8 (A)--O -7.25650 20.53179 9 (A)--O -7.25648 20.53474 10 (A)--O -7.25647 20.53476 11 (A)--O -7.24549 20.55239 12 (A)--O -7.24548 20.55442 13 (A)--O -7.24548 20.55449 14 (A)--O -7.24535 20.55434 15 (A)--O -7.24535 20.55428 16 (A)--O -7.24534 20.55612 17 (A)--O -0.94921 2.30383 18 (A)--O -0.84799 3.09270 19 (A)--O -0.84797 3.09278 20 (A)--O -0.66179 2.36761 21 (A)--O -0.51568 1.59848 22 (A)--O -0.48120 2.12334 23 (A)--O -0.48119 2.12326 24 (A)--O -0.35944 2.30794 25 (A)--O -0.35942 2.30803 26 (A)--O -0.33355 2.48491 27 (A)--O -0.33353 2.48496 28 (A)--O -0.33085 2.28313 29 (A)--O -0.31593 2.61257 30 (A)--V -0.04983 2.59880 31 (A)--V 0.00356 2.25165 32 (A)--V 0.00359 2.25161 33 (A)--V 0.08150 0.97618 34 (A)--V 0.28937 2.13066 35 (A)--V 0.35755 2.46525 36 (A)--V 0.35758 2.46524 37 (A)--V 0.39657 2.62766 38 (A)--V 0.39659 2.62789 39 (A)--V 0.40412 2.75716 40 (A)--V 0.42305 2.71264 41 (A)--V 0.44697 2.56259 42 (A)--V 0.44699 2.56277 43 (A)--V 0.48702 2.22478 44 (A)--V 0.48702 2.22466 45 (A)--V 0.49674 2.01060 46 (A)--V 0.50353 2.59263 47 (A)--V 0.59304 2.57791 48 (A)--V 0.59305 2.57779 49 (A)--V 0.75931 2.49388 50 (A)--V 0.75934 2.49392 51 (A)--V 0.78336 2.61020 52 (A)--V 0.84126 2.63379 53 (A)--V 0.84841 2.63500 54 (A)--V 0.84843 2.63500 55 (A)--V 0.85308 2.66567 56 (A)--V 0.85310 2.66569 57 (A)--V 0.86295 2.64286 58 (A)--V 0.87820 2.73970 59 (A)--V 0.99419 2.94538 60 (A)--V 1.02065 3.05096 61 (A)--V 1.02066 3.05094 62 (A)--V 1.05427 2.70301 63 (A)--V 1.05430 2.70305 64 (A)--V 1.17890 2.81710 65 (A)--V 1.35028 2.59626 66 (A)--V 1.70480 3.11444 67 (A)--V 1.70482 3.11450 68 (A)--V 2.07366 3.89194 69 (A)--V 2.07370 3.89198 70 (A)--V 2.13464 3.79486 71 (A)--V 3.94814 11.70148 72 (A)--V 4.24830 14.89017 73 (A)--V 4.24834 14.89012 74 (A)--V 4.28932 13.46234 Total kinetic energy from orbitals= 1.414732424135D+03 Exact polarizability: 46.634 0.000 46.628 0.000 0.000 26.174 Approx polarizability: 67.628 0.000 67.615 -0.001 0.000 37.724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055846 -0.000030937 -0.000050871 2 1 -0.000074318 -0.000014882 0.000003283 3 17 -0.000006585 -0.000013116 0.000038433 4 17 0.000021579 0.000025683 -0.000000654 5 17 0.000003478 0.000033252 0.000009809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074318 RMS 0.000033117 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000056( 1) -0.000031( 6) -0.000051( 11) 2 H -0.000074( 2) -0.000015( 7) 0.000003( 12) 3 Cl -0.000007( 3) -0.000013( 8) 0.000038( 13) 4 Cl 0.000022( 4) 0.000026( 9) -0.000001( 14) 5 Cl 0.000003( 5) 0.000033( 10) 0.000010( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000074318 RMS 0.000033117 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846694 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.27920010 A.U. after 9 cycles Convg = 0.2442D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57636-101.57606-101.57227 -10.37705 -9.49335 Alpha occ. eigenvalues -- -9.49304 -9.48909 -7.25797 -7.25766 -7.25385 Alpha occ. eigenvalues -- -7.24704 -7.24691 -7.24672 -7.24659 -7.24272 Alpha occ. eigenvalues -- -7.24257 -0.94925 -0.84938 -0.84657 -0.66180 Alpha occ. eigenvalues -- -0.51571 -0.48217 -0.48021 -0.36015 -0.35899 Alpha occ. eigenvalues -- -0.33451 -0.33355 -0.32975 -0.31578 Alpha virt. eigenvalues -- -0.04989 0.00269 0.00452 0.08150 0.28926 Alpha virt. eigenvalues -- 0.35739 0.35749 0.39469 0.39762 0.40481 Alpha virt. eigenvalues -- 0.42325 0.44611 0.44793 0.48629 0.48760 Alpha virt. eigenvalues -- 0.49680 0.50379 0.59269 0.59343 0.75854 Alpha virt. eigenvalues -- 0.76010 0.78334 0.84101 0.84692 0.84956 Alpha virt. eigenvalues -- 0.85203 0.85445 0.86319 0.87825 0.99413 Alpha virt. eigenvalues -- 1.02006 1.02128 1.05420 1.05442 1.17891 Alpha virt. eigenvalues -- 1.35029 1.70478 1.70485 2.07337 2.07399 Alpha virt. eigenvalues -- 2.13464 3.94813 4.24679 4.24977 4.28939 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.382052 0.365398 0.220475 0.214680 0.214215 2 H 0.365398 0.510766 -0.050679 -0.051349 -0.051402 3 Cl 0.220475 -0.050679 16.912052 -0.067912 -0.067912 4 Cl 0.214680 -0.051349 -0.067912 16.939075 -0.068070 5 Cl 0.214215 -0.051402 -0.067912 -0.068070 16.941165 Mulliken atomic charges: 1 1 C -0.396820 2 H 0.277265 3 Cl 0.053975 4 Cl 0.033576 5 Cl 0.032004 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119555 2 H 0.000000 3 Cl 0.053975 4 Cl 0.033576 5 Cl 0.032004 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098351 2 H -0.052827 3 Cl -0.330363 4 Cl -0.356580 5 Cl -0.358581 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.045524 2 H 0.000000 3 Cl -0.330363 4 Cl -0.356580 5 Cl -0.358581 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2244 Y= -0.0002 Z= 1.2758 Tot= 1.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1739 YY= -44.4369 ZZ= -41.8275 XY= 0.0258 XZ= 0.0193 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6945 YY= -0.9575 ZZ= 1.6519 XY= 0.0258 XZ= 0.0193 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3749 YYY= 0.6393 ZZZ= 3.2228 XYY= 2.8394 XXY= -0.6400 XXZ= -2.4658 XZZ= -0.1379 YZZ= -0.0002 YYZ= -2.4111 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.3467 YYYY= -357.6780 ZZZZ= -58.3052 XXXY= 0.1830 XXXZ= 3.8756 YYYX= 0.0530 YYYZ= -0.7444 ZZZX= 0.0194 ZZZY= 0.0002 XXYY= -119.2793 XXZZ= -73.2736 YYZZ= -73.4215 XXYZ= 0.7445 YYXZ= -3.7090 ZZXY= 0.0157 N-N= 2.603062846694D+02 E-N=-3.890789977618D+03 KE= 1.414732370040D+03 Exact polarizability: 46.662 0.004 46.610 0.000 0.000 26.175 Approx polarizability: 67.773 0.026 67.487 0.044 0.000 37.725 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002818690 0.000053593 0.000059708 2 1 0.000180659 -0.000002414 -0.000073629 3 17 0.001438884 0.000035566 0.000288802 4 17 0.000537925 0.000450028 -0.000111447 5 17 0.000661222 -0.000536773 -0.000163433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818690 RMS 0.000871816 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846694 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.27919963 A.U. after 9 cycles Convg = 0.2471D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57754-101.57372-101.57342 -10.37705 -9.49458 Alpha occ. eigenvalues -- -9.49060 -9.49029 -7.25915 -7.25531 -7.25501 Alpha occ. eigenvalues -- -7.24828 -7.24816 -7.24426 -7.24411 -7.24394 Alpha occ. eigenvalues -- -7.24380 -0.94925 -0.84937 -0.84657 -0.66180 Alpha occ. eigenvalues -- -0.51571 -0.48215 -0.48023 -0.36016 -0.35900 Alpha occ. eigenvalues -- -0.33501 -0.33257 -0.33019 -0.31579 Alpha virt. eigenvalues -- -0.04990 0.00277 0.00443 0.08150 0.28926 Alpha virt. eigenvalues -- 0.35740 0.35745 0.39413 0.39853 0.40452 Alpha virt. eigenvalues -- 0.42320 0.44635 0.44771 0.48647 0.48742 Alpha virt. eigenvalues -- 0.49680 0.50379 0.59268 0.59344 0.75852 Alpha virt. eigenvalues -- 0.76011 0.78334 0.84096 0.84671 0.84984 Alpha virt. eigenvalues -- 0.85225 0.85427 0.86314 0.87824 0.99412 Alpha virt. eigenvalues -- 1.02012 1.02123 1.05422 1.05440 1.17891 Alpha virt. eigenvalues -- 1.35029 1.70476 1.70487 2.07334 2.07402 Alpha virt. eigenvalues -- 2.13464 3.94813 4.24673 4.24984 4.28938 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.382054 0.365398 0.212337 0.218288 0.218745 2 H 0.365398 0.510768 -0.051618 -0.050933 -0.050879 3 Cl 0.212337 -0.051618 16.949459 -0.067999 -0.067981 4 Cl 0.218288 -0.050933 -0.067999 16.922490 -0.067913 5 Cl 0.218745 -0.050879 -0.067981 -0.067913 16.920341 Mulliken atomic charges: 1 1 C -0.396821 2 H 0.277264 3 Cl 0.025802 4 Cl 0.046067 5 Cl 0.047688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119557 2 H 0.000000 3 Cl 0.025802 4 Cl 0.046067 5 Cl 0.047688 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098344 2 H -0.052830 3 Cl -0.366652 4 Cl -0.340486 5 Cl -0.338376 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.045514 2 H 0.000000 3 Cl -0.366652 4 Cl -0.340486 5 Cl -0.338376 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2237 Y= -0.0002 Z= 1.2758 Tot= 1.2953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4360 YY= -44.1748 ZZ= -41.8275 XY= -0.0262 XZ= -0.0200 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9566 YY= -0.6953 ZZ= 1.6519 XY= -0.0262 XZ= -0.0200 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0703 YYY= 0.6393 ZZZ= 3.2228 XYY= 3.6076 XXY= -0.6400 XXZ= -2.4114 XZZ= 0.1371 YZZ= -0.0002 YYZ= -2.4656 XYZ= 0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4101 YYYY= -355.9505 ZZZZ= -58.3052 XXXY= -0.1874 XXXZ= 3.6242 YYYX= -0.0522 YYYZ= -0.7444 ZZZX= -0.0207 ZZZY= 0.0002 XXYY= -118.6116 XXZZ= -73.4341 YYZZ= -73.2611 XXYZ= 0.7445 YYXZ= -3.7928 ZZXY= -0.0161 N-N= 2.603062846694D+02 E-N=-3.890789972718D+03 KE= 1.414732369952D+03 Exact polarizability: 46.620 -0.004 46.651 -0.001 0.000 26.175 Approx polarizability: 67.508 -0.026 67.752 -0.045 0.000 37.725 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002882777 0.000053771 0.000059586 2 1 -0.000151593 -0.000002410 -0.000073388 3 17 -0.001468176 -0.000111682 -0.000306274 4 17 -0.000566266 -0.000444350 0.000152288 5 17 -0.000696743 0.000504671 0.000167789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882777 RMS 0.000891315 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846670 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.27919999 A.U. after 9 cycles Convg = 0.4529D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57727-101.57472-101.57270 -10.37705 -9.49429 Alpha occ. eigenvalues -- -9.49164 -9.48954 -7.25888 -7.25632 -7.25428 Alpha occ. eigenvalues -- -7.24800 -7.24787 -7.24531 -7.24517 -7.24317 Alpha occ. eigenvalues -- -7.24303 -0.94925 -0.84937 -0.84658 -0.66180 Alpha occ. eigenvalues -- -0.51571 -0.48215 -0.48023 -0.36016 -0.35899 Alpha occ. eigenvalues -- -0.33486 -0.33294 -0.32999 -0.31579 Alpha virt. eigenvalues -- -0.04990 0.00273 0.00447 0.08150 0.28926 Alpha virt. eigenvalues -- 0.35740 0.35746 0.39433 0.39819 0.40464 Alpha virt. eigenvalues -- 0.42322 0.44624 0.44781 0.48639 0.48751 Alpha virt. eigenvalues -- 0.49680 0.50379 0.59268 0.59343 0.75853 Alpha virt. eigenvalues -- 0.76010 0.78334 0.84098 0.84680 0.84973 Alpha virt. eigenvalues -- 0.85215 0.85435 0.86316 0.87825 0.99412 Alpha virt. eigenvalues -- 1.02009 1.02126 1.05420 1.05441 1.17891 Alpha virt. eigenvalues -- 1.35029 1.70477 1.70486 2.07336 2.07401 Alpha virt. eigenvalues -- 2.13464 3.94813 4.24672 4.24983 4.28939 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.382052 0.365398 0.216752 0.212779 0.219838 2 H 0.365398 0.510767 -0.051121 -0.051561 -0.050748 3 Cl 0.216752 -0.051121 16.929457 -0.068015 -0.067867 4 Cl 0.212779 -0.051561 -0.068015 16.947636 -0.068011 5 Cl 0.219838 -0.050748 -0.067867 -0.068011 16.915199 Mulliken atomic charges: 1 1 C -0.396820 2 H 0.277265 3 Cl 0.040794 4 Cl 0.027172 5 Cl 0.051589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119556 2 H 0.000000 3 Cl 0.040794 4 Cl 0.027172 5 Cl 0.051589 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098350 2 H -0.052829 3 Cl -0.347260 4 Cl -0.364878 5 Cl -0.333383 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.045521 2 H 0.000000 3 Cl -0.347260 4 Cl -0.364878 5 Cl -0.333383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.2241 Z= 1.2758 Tot= 1.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2786 YY= -44.3322 ZZ= -41.8275 XY= -0.1312 XZ= -0.0003 YZ= 0.0197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7991 YY= -0.8528 ZZ= 1.6519 XY= -0.1312 XZ= -0.0003 YZ= 0.0197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2237 YYY= -0.5129 ZZZ= 3.2228 XYY= 3.2231 XXY= -1.0241 XXZ= -2.4443 XZZ= -0.0004 YZZ= -0.1377 YYZ= -2.4326 XYZ= 0.0272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.7002 YYYY= -357.1233 ZZZZ= -58.3052 XXXY= -0.2669 XXXZ= 3.7508 YYYX= -0.9326 YYYZ= -0.6186 ZZZX= -0.0006 ZZZY= 0.0202 XXYY= -118.8799 XXZZ= -73.3375 YYZZ= -73.3576 XXYZ= 0.7864 YYXZ= -3.7506 ZZXY= -0.0804 N-N= 2.603062846670D+02 E-N=-3.890789979269D+03 KE= 1.414732371484D+03 Exact polarizability: 46.641 -0.021 46.630 -0.001 0.000 26.175 Approx polarizability: 67.658 -0.132 67.602 -0.002 0.044 37.725 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023124 -0.002798022 0.000059676 2 1 0.000015613 0.000163920 -0.000073430 3 17 0.000085644 0.000296717 0.000012005 4 17 0.000424971 0.001262796 -0.000247733 5 17 -0.000549351 0.001074589 0.000249482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798022 RMS 0.000868579 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846718 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.27919971 A.U. after 9 cycles Convg = 0.4514D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57709-101.57506-101.57253 -10.37705 -9.49411 Alpha occ. eigenvalues -- -9.49200 -9.48936 -7.25870 -7.25666 -7.25411 Alpha occ. eigenvalues -- -7.24781 -7.24768 -7.24567 -7.24553 -7.24299 Alpha occ. eigenvalues -- -7.24285 -0.94925 -0.84938 -0.84657 -0.66180 Alpha occ. eigenvalues -- -0.51571 -0.48217 -0.48022 -0.36015 -0.35900 Alpha occ. eigenvalues -- -0.33477 -0.33312 -0.32991 -0.31578 Alpha virt. eigenvalues -- -0.04989 0.00273 0.00448 0.08150 0.28926 Alpha virt. eigenvalues -- 0.35738 0.35748 0.39445 0.39800 0.40470 Alpha virt. eigenvalues -- 0.42323 0.44621 0.44784 0.48636 0.48753 Alpha virt. eigenvalues -- 0.49680 0.50380 0.59268 0.59343 0.75852 Alpha virt. eigenvalues -- 0.76011 0.78334 0.84099 0.84682 0.84968 Alpha virt. eigenvalues -- 0.85213 0.85437 0.86317 0.87825 0.99413 Alpha virt. eigenvalues -- 1.02009 1.02126 1.05421 1.05441 1.17891 Alpha virt. eigenvalues -- 1.35029 1.70476 1.70487 2.07336 2.07401 Alpha virt. eigenvalues -- 2.13464 3.94813 4.24679 4.24978 4.28939 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.382053 0.365398 0.216220 0.220090 0.213059 2 H 0.365398 0.510767 -0.051183 -0.050717 -0.051531 3 Cl 0.216220 -0.051183 16.931903 -0.067885 -0.068007 4 Cl 0.220090 -0.050717 -0.067885 16.914022 -0.068001 5 Cl 0.213059 -0.051531 -0.068007 -0.068001 16.946365 Mulliken atomic charges: 1 1 C -0.396821 2 H 0.277265 3 Cl 0.038952 4 Cl 0.052490 5 Cl 0.028114 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119556 2 H 0.000000 3 Cl 0.038952 4 Cl 0.052490 5 Cl 0.028114 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.098346 2 H -0.052828 3 Cl -0.349633 4 Cl -0.332263 5 Cl -0.363622 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.045518 2 H 0.000000 3 Cl -0.349633 4 Cl -0.332263 5 Cl -0.363622 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.2238 Z= 1.2758 Tot= 1.2953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3306 YY= -44.2802 ZZ= -41.8275 XY= 0.1309 XZ= -0.0003 YZ= -0.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8512 YY= -0.8007 ZZ= 1.6519 XY= 0.1309 XZ= -0.0003 YZ= -0.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2237 YYY= 1.7911 ZZZ= 3.2228 XYY= 3.2232 XXY= -0.2560 XXZ= -2.4335 XZZ= -0.0004 YZZ= 0.1373 YYZ= -2.4434 XYZ= -0.0272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.0432 YYYY= -356.5154 ZZZZ= -58.3052 XXXY= 0.2631 XXXZ= 3.7508 YYYX= 0.9327 YYYZ= -0.8698 ZZZX= -0.0006 ZZZY= -0.0198 XXYY= -119.0125 XXZZ= -73.3693 YYZZ= -73.3258 XXYZ= 0.7027 YYXZ= -3.7506 ZZXY= 0.0801 N-N= 2.603062846718D+02 E-N=-3.890789971380D+03 KE= 1.414732368637D+03 Exact polarizability: 46.633 0.021 46.638 -0.001 0.000 26.175 Approx polarizability: 67.606 0.133 67.654 -0.002 -0.045 37.725 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022933 0.002901790 0.000059619 2 1 0.000015590 -0.000168318 -0.000073584 3 17 -0.000060976 -0.000374962 -0.000027014 4 17 -0.000469585 -0.001212334 0.000287056 5 17 0.000492037 -0.001146176 -0.000246077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901790 RMS 0.000894149 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846694 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.27821481 A.U. after 8 cycles Convg = 0.6752D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57489-101.57489-101.57489 -10.37775 -9.49181 Alpha occ. eigenvalues -- -9.49181 -9.49179 -7.25650 -7.25648 -7.25647 Alpha occ. eigenvalues -- -7.24547 -7.24546 -7.24546 -7.24533 -7.24533 Alpha occ. eigenvalues -- -7.24532 -0.94943 -0.84800 -0.84799 -0.66248 Alpha occ. eigenvalues -- -0.51646 -0.48126 -0.48125 -0.35923 -0.35922 Alpha occ. eigenvalues -- -0.33359 -0.33357 -0.33088 -0.31583 Alpha virt. eigenvalues -- -0.04979 0.00342 0.00344 0.07743 0.29033 Alpha virt. eigenvalues -- 0.35739 0.35741 0.39716 0.39719 0.40373 Alpha virt. eigenvalues -- 0.42360 0.44646 0.44648 0.48773 0.48774 Alpha virt. eigenvalues -- 0.49620 0.50370 0.59264 0.59265 0.75931 Alpha virt. eigenvalues -- 0.75934 0.78127 0.84140 0.84849 0.84850 Alpha virt. eigenvalues -- 0.85315 0.85317 0.86249 0.87827 0.99341 Alpha virt. eigenvalues -- 1.02054 1.02054 1.05397 1.05400 1.17904 Alpha virt. eigenvalues -- 1.34962 1.70425 1.70427 2.07311 2.07314 Alpha virt. eigenvalues -- 2.13371 3.94766 4.24837 4.24841 4.28911 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.382740 0.364357 0.216670 0.216683 0.216688 2 H 0.364357 0.522424 -0.051943 -0.051933 -0.051933 3 Cl 0.216670 -0.051943 16.928476 -0.067973 -0.067962 4 Cl 0.216683 -0.051933 -0.067973 16.928564 -0.068019 5 Cl 0.216688 -0.051933 -0.067962 -0.068019 16.928526 Mulliken atomic charges: 1 1 C -0.397137 2 H 0.269027 3 Cl 0.042732 4 Cl 0.042678 5 Cl 0.042700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.128110 2 H 0.000000 3 Cl 0.042732 4 Cl 0.042678 5 Cl 0.042700 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.099293 2 H -0.061259 3 Cl -0.345982 4 Cl -0.346057 5 Cl -0.345996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.038034 2 H 0.000000 3 Cl -0.345982 4 Cl -0.346057 5 Cl -0.345996 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.5927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 1.1500 Tot= 1.1500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2623 YY= -44.2635 ZZ= -41.8758 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7951 YY= -0.7963 ZZ= 1.5914 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2642 YYY= 0.6474 ZZZ= 2.9397 XYY= 3.2644 XXY= -0.6482 XXZ= -2.6154 XZZ= -0.0004 YZZ= -0.0002 YYZ= -2.6148 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.6045 YYYY= -356.5464 ZZZZ= -58.5964 XXXY= -0.0021 XXXZ= 3.8485 YYYX= 0.0002 YYYZ= -0.7637 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -118.8557 XXZZ= -73.3276 YYZZ= -73.3155 XXYZ= 0.7640 YYXZ= -3.8489 ZZXY= -0.0002 N-N= 2.603062846694D+02 E-N=-3.890783948172D+03 KE= 1.414731769206D+03 Exact polarizability: 46.636 0.000 46.629 -0.001 0.000 26.237 Approx polarizability: 67.659 0.000 67.646 -0.001 0.000 37.802 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027496 0.000052769 -0.000475760 2 1 0.000015023 -0.000002289 -0.000091139 3 17 0.000111668 -0.000031178 0.000176213 4 17 -0.000068178 -0.000087364 0.000204439 5 17 -0.000086008 0.000068062 0.000186247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475760 RMS 0.000159940 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. 74 basis functions, 188 primitive gaussians, 74 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3062846694 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 260.3062846694 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= 4564734. SCF Done: E(RB+HF-LYP) = -1419.28011185 A.U. after 8 cycles Convg = 0.6670D-08 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282078. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57489-101.57489-101.57489 -10.37637 -9.49185 Alpha occ. eigenvalues -- -9.49185 -9.49183 -7.25652 -7.25649 -7.25649 Alpha occ. eigenvalues -- -7.24552 -7.24552 -7.24551 -7.24539 -7.24538 Alpha occ. eigenvalues -- -7.24537 -0.94901 -0.84798 -0.84796 -0.66112 Alpha occ. eigenvalues -- -0.51489 -0.48115 -0.48114 -0.35965 -0.35964 Alpha occ. eigenvalues -- -0.33352 -0.33350 -0.33082 -0.31604 Alpha virt. eigenvalues -- -0.04989 0.00370 0.00373 0.08556 0.28836 Alpha virt. eigenvalues -- 0.35766 0.35768 0.39597 0.39599 0.40449 Alpha virt. eigenvalues -- 0.42257 0.44752 0.44754 0.48631 0.48632 Alpha virt. eigenvalues -- 0.49728 0.50336 0.59345 0.59346 0.75930 Alpha virt. eigenvalues -- 0.75933 0.78541 0.84113 0.84833 0.84835 Alpha virt. eigenvalues -- 0.85300 0.85302 0.86342 0.87813 0.99499 Alpha virt. eigenvalues -- 1.02076 1.02077 1.05457 1.05460 1.17875 Alpha virt. eigenvalues -- 1.35095 1.70535 1.70537 2.07422 2.07425 Alpha virt. eigenvalues -- 2.13557 3.94860 4.24822 4.24827 4.28952 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.381016 0.366254 0.216357 0.216370 0.216375 2 H 0.366254 0.499372 -0.050352 -0.050342 -0.050342 3 Cl 0.216357 -0.050352 16.932806 -0.067919 -0.067908 4 Cl 0.216370 -0.050342 -0.067919 16.932894 -0.067965 5 Cl 0.216375 -0.050342 -0.067908 -0.067965 16.932856 Mulliken atomic charges: 1 1 C -0.396372 2 H 0.285410 3 Cl 0.037016 4 Cl 0.036962 5 Cl 0.036984 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.110962 2 H 0.000000 3 Cl 0.037016 4 Cl 0.036962 5 Cl 0.036984 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.097107 2 H -0.044544 3 Cl -0.350825 4 Cl -0.350900 5 Cl -0.350838 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.052563 2 H 0.000000 3 Cl -0.350825 4 Cl -0.350900 5 Cl -0.350838 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 640.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 1.4014 Tot= 1.4014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3464 YY= -44.3477 ZZ= -41.7802 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8550 YY= -0.8562 ZZ= 1.7112 XY= -0.0002 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1836 YYY= 0.6314 ZZZ= 3.5037 XYY= 3.1838 XXY= -0.6322 XXZ= -2.2627 XZZ= -0.0004 YZZ= -0.0002 YYZ= -2.2622 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.1347 YYYY= -357.0763 ZZZZ= -58.0206 XXXY= -0.0021 XXXZ= 3.6531 YYYX= 0.0002 YYYZ= -0.7250 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -119.0324 XXZZ= -73.3794 YYZZ= -73.3673 XXYZ= 0.7252 YYXZ= -3.6535 ZZXY= -0.0002 N-N= 2.603062846694D+02 E-N=-3.890796070650D+03 KE= 1.414732986930D+03 Exact polarizability: 46.636 0.000 46.629 -0.001 0.000 26.114 Approx polarizability: 67.598 0.000 67.585 -0.001 0.000 37.648 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027610 0.000052790 0.000575388 2 1 0.000015109 -0.000002320 -0.000025887 3 17 -0.000080798 -0.000043832 -0.000195896 4 17 0.000016977 0.000085606 -0.000167798 5 17 0.000021102 -0.000092244 -0.000185807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575388 RMS 0.000175423 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.1847783164D-05 Isotropic polarizability= 39.81 Bohr**3. 1 2 3 1 0.466371D+02 2 0.508895D-04 0.466302D+02 3 -0.429144D-03 -0.276467D-04 0.261746D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.9250708379D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.4498830326D-03 Max difference in off-diagonal hyperpolarizabilities= 7.0931665684D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.110442D+02 K= 2 block: 1 2 1 0.219371D+01 2 -0.110243D+02 -0.218939D+01 K= 3 block: 1 2 3 1 0.706194D-01 2 -0.602743D-03 0.700646D-01 3 -0.428827D-02 0.324382D-03 0.323409D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.5287 -0.0025 0.0016 0.0046 8.8887 11.5035 Low frequencies --- 260.6954 260.9913 367.2571 Diagonal vibrational polarizability: 9.8441708 9.8343364 0.5158695 Diagonal vibrational hyperpolarizability: 21.6271383 -4.1438223 10.2716405 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 -- 260.6953 260.9912 367.2570 Red. masses -- 25.9235 25.9408 21.3196 Frc consts -- 1.0380 1.0411 1.6942 IR Inten -- 0.0186 0.0175 0.4256 Raman Activ -- 5.4850 5.4859 10.1823 Depolar (P) -- 0.7500 0.7500 0.2349 Depolar (U) -- 0.8571 0.8571 0.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.05 0.00 -0.05 -0.28 0.00 0.00 0.00 0.48 2 1 0.45 -0.07 0.00 -0.07 -0.45 0.00 0.00 0.00 0.50 3 17 0.43 0.15 -0.03 -0.13 0.50 0.01 0.41 0.03 -0.06 4 17 -0.39 0.34 0.01 -0.33 -0.32 -0.03 -0.18 -0.37 -0.06 5 17 -0.15 -0.46 0.02 0.48 -0.07 0.02 -0.23 0.34 -0.06 4 5 6 A A A Frequencies -- 667.6201 737.2849 737.4899 Red. masses -- 7.9856 9.5520 9.5481 Frc consts -- 2.0971 3.0592 3.0597 IR Inten -- 7.1363 188.2177 188.1249 Raman Activ -- 10.3890 3.5198 3.5181 Depolar (P) -- 0.0014 0.7500 0.7500 Depolar (U) -- 0.0028 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.68 0.77 0.16 0.00 -0.16 0.77 0.00 2 1 0.00 0.00 0.70 0.56 0.12 0.00 -0.12 0.56 0.00 3 17 -0.11 -0.01 -0.08 -0.16 -0.01 -0.07 0.03 -0.03 0.01 4 17 0.05 0.10 -0.08 -0.06 -0.08 0.04 -0.04 -0.12 0.05 5 17 0.06 -0.09 -0.08 -0.06 0.04 0.03 0.08 -0.13 -0.06 7 8 9 A A A Frequencies -- 1264.6537 1265.0005 3202.7892 Red. masses -- 1.0738 1.0738 1.0891 Frc consts -- 1.0118 1.0124 6.5820 IR Inten -- 30.8560 30.8479 0.0410 Raman Activ -- 8.0912 8.0917 72.8962 Depolar (P) -- 0.7500 0.7500 0.3013 Depolar (U) -- 0.8571 0.8571 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.04 -0.06 0.00 0.00 0.00 -0.09 2 1 0.80 0.59 0.00 -0.59 0.80 0.00 0.00 0.00 1.00 3 17 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 17 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 117.91438 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 564.41109 564.538471089.11593 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) 0.15346 0.15342 0.07953 Rotational constants (GHZ): 3.19757 3.19684 1.65707 Zero-point vibrational energy 52419.1 (Joules/Mol) 12.52846 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 375.08 375.51 528.40 960.56 1060.79 (Kelvin) 1061.08 1819.55 1820.05 4608.09 Zero-point correction= 0.019965 (Hartree/Particle) Thermal correction to Energy= 0.024433 Thermal correction to Enthalpy= 0.025377 Thermal correction to Gibbs Free Energy= -0.009258 Sum of electronic and zero-point Energies= -1419.259151 Sum of electronic and thermal Energies= -1419.254684 Sum of electronic and thermal Enthalpies= -1419.253740 Sum of electronic and thermal Free Energies= -1419.288374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.332 13.734 72.894 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.209 Rotational 0.889 2.981 27.342 Vibrational 13.554 7.772 5.343 Vibration 1 0.669 1.745 1.657 Vibration 2 0.669 1.744 1.655 Vibration 3 0.740 1.540 1.091 Q Log10(Q) Ln(Q) Total Bot 0.181228D+05 4.258225 9.804925 Total V=0 0.276462D+14 13.441636 30.950510 Vib (Bot) 0.170762D-08 -8.767608 -20.188165 Vib (Bot) 1 0.744798D+00 -0.127962 -0.294643 Vib (Bot) 2 0.743845D+00 -0.128518 -0.295923 Vib (Bot) 3 0.496652D+00 -0.303947 -0.699865 Vib (V=0) 0.260497D+01 0.415802 0.957420 Vib (V=0) 1 0.139706D+01 0.145216 0.334373 Vib (V=0) 2 0.139627D+01 0.144970 0.333806 Vib (V=0) 3 0.120474D+01 0.080895 0.186267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503275D+08 7.701805 17.734062 Rotational 0.210876D+06 5.324028 12.259027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055846 -0.000030937 -0.000050871 2 1 -0.000074318 -0.000014882 0.000003283 3 17 -0.000006585 -0.000013116 0.000038433 4 17 0.000021579 0.000025683 -0.000000654 5 17 0.000003478 0.000033252 0.000009809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074318 RMS 0.000033117 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000056( 1) -0.000031( 6) -0.000051( 11) 2 H -0.000074( 2) -0.000015( 7) 0.000003( 12) 3 Cl -0.000007( 3) -0.000013( 8) 0.000038( 13) 4 Cl 0.000022( 4) 0.000026( 9) -0.000001( 14) 5 Cl 0.000003( 5) 0.000033( 10) 0.000010( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000074318 RMS 0.000033117 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 0.52629 Y1 -0.00001 0.23587 Z1 -0.00006 -0.00005 0.23603 X2 -0.35646 -0.00004 0.00003 0.36048 Y2 -0.00003 -0.03598 0.00000 0.00005 0.05769 Z2 0.00002 0.00001 -0.03598 -0.00003 -0.00001 X3 -0.05657 0.02678 -0.00001 -0.00138 0.02902 Y3 0.04560 -0.10204 0.00003 0.00432 -0.01893 Z3 0.00002 0.00011 -0.03135 0.00001 -0.00001 X4 -0.05662 -0.01335 -0.02316 -0.00135 -0.01451 Y4 -0.02280 -0.04890 -0.03054 -0.00216 -0.00139 Z4 -0.03950 -0.03064 -0.08449 -0.00376 -0.01013 X5 -0.05663 -0.01339 0.02320 -0.00128 -0.01453 Y5 -0.02277 -0.04894 0.03055 -0.00217 -0.00139 Z5 0.03951 0.03056 -0.08420 0.00374 0.01014 Z2 X3 Y3 Z3 X4 Z2 0.05771 X3 0.00001 0.04344 Y3 0.00001 -0.05010 0.17972 Z3 0.00444 -0.00003 -0.00009 0.03569 X4 -0.02514 0.00725 0.00007 0.00325 0.04348 Y4 -0.01012 -0.00284 -0.02937 -0.02317 0.02502 Z4 -0.01309 0.00157 -0.02009 -0.00441 0.04337 X5 0.02514 0.00726 0.00010 -0.00325 0.00724 Y5 0.01011 -0.00286 -0.02938 0.02315 0.00277 Z5 -0.01307 -0.00154 0.02013 -0.00437 0.00169 Y4 Z4 X5 Y5 Z5 Y4 0.07160 Z4 0.06236 0.14380 X5 0.00278 -0.00169 0.04341 Y5 0.00806 -0.00151 0.02503 0.07165 Z5 0.00147 -0.04181 -0.04340 -0.06231 0.14346 Eigenvalues --- 0.05422 0.05433 0.08367 0.11962 0.11968 Eigenvalues --- 0.26384 0.32674 0.32685 0.81926 Angle between quadratic step and forces= 49.93 degrees. Linear search not attempted -- first point. TrRot= 0.000042 0.000067 0.000042 0.000018 -0.000016 0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.85887 0.00006 0.00000 -0.00005 -0.00001 0.85887 Y1 0.00017 -0.00003 0.00000 -0.00024 -0.00015 0.00003 Z1 0.00005 -0.00005 0.00000 -0.00028 -0.00023 -0.00018 X2 2.91050 -0.00007 0.00000 -0.00025 -0.00021 2.91028 Y2 0.00021 -0.00001 0.00000 -0.00047 -0.00030 -0.00008 Z2 0.00000 0.00000 0.00000 -0.00019 -0.00011 -0.00010 X3 -0.15806 -0.00001 0.00000 -0.00007 -0.00015 -0.15821 Y3 3.22224 -0.00001 0.00000 -0.00024 -0.00017 3.22206 Z3 -0.00002 0.00004 0.00000 0.00031 0.00035 0.00033 X4 -0.15812 0.00002 0.00000 0.00014 0.00028 -0.15783 Y4 -1.61112 0.00003 0.00000 0.00004 0.00010 -1.61102 Z4 -2.79024 0.00000 0.00000 -0.00028 -0.00024 -2.79048 X5 -0.15816 0.00000 0.00000 0.00003 0.00008 -0.15808 Y5 -1.61119 0.00003 0.00000 0.00046 0.00052 -1.61067 Z5 2.79024 0.00001 0.00000 0.00019 0.00023 2.79046 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-4.015239D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1Cl3|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chloroform||0,1|C,0.454496023,0. 0000917176,0.0000261027|H,1.5401676862,0.0001133057,0.000001616|Cl,-0. 0836420314,1.7051348513,-0.0000093825|Cl,-0.0836711333,-0.8525698954,- 1.4765300777|Cl,-0.0836952956,-0.8526039893,1.4765301917||Version=x86- Win32-G03RevB.04|State=1-A|HF=-1419.2791166|RMSD=1.874e-009|RMSF=3.312 e-005|Dipole=0.5019536,0.0001106,0.0000688|DipoleDeriv=0.2781451,0.000 0737,-0.0000168,0.0000641,1.5083238,0.0000277,-0.00005,0.0000893,1.507 963,0.0172809,-0.0000569,0.0000617,-0.0000372,-0.0879135,-0.0000167,0. 0000095,0.0000069,-0.0879168,-0.0984557,0.1577327,0.0000272,0.0509748, -0.7715618,-0.0000412,0.0000099,-0.0000638,-0.175178,-0.0984931,-0.078 877,-0.1366164,-0.0254624,-0.3244922,-0.2582458,-0.0441738,-0.2582323, -0.6224294,-0.0984772,-0.0788724,0.1365443,-0.0255394,-0.3243562,0.258 2761,0.0442043,0.2581999,-0.6224388|Polar=26.1746111,0.0009181,46.6370 629,-0.0001522,-0.0003972,46.6302353|PolarDeriv=-3.3793717,-0.0000459, 2.1279237,0.0002116,0.0000614,2.127631,-0.0002117,0.8221059,-2.5633843 ,-0.0000579,0.0011303,2.5687093,0.0002345,0.0003596,0.0006143,0.821795 ,2.5687264,0.0013782,8.852674,0.0005972,0.4538136,-0.0002084,-0.0001,0 .4547558,0.0002957,2.2073011,0.3040705,-0.0000017,-0.0000369,-0.302916 1,-0.000151,0.0000076,-0.0001072,2.2075431,-0.3031589,-0.0003284,-1.82 40904,5.8072943,-1.2077642,-0.000082,-0.0001448,-0.5127736,0.0903996,- 1.2318307,16.98718,-0.0000203,-0.0003242,1.8230552,-0.000144,-0.000132 6,-0.0012749,-0.7877297,6.0722373,-0.0006661,-1.8244723,-2.9038689,-0. 6866566,-5.028801,-0.3012101,-1.0350925,-0.045205,-0.8990256,-7.363383 8,-0.1922521,-5.913443,-2.0445926,-0.078368,-0.1926004,-2.2332529,-1.1 206942,-4.1693392,-14.0574368,-1.8247396,-2.9039767,-0.6873166,5.02887 98,0.3013936,-1.0345207,-0.0452786,-0.8985508,-7.3644824,0.192332,5.91 26738,-2.0442557,0.0784285,0.1923658,2.2340206,-1.1209142,-4.1684655,1 4.057053|HyperPolar=32.3409141,0.0034899,0.0702698,-11.2602582,-0.0003 646,-0.0007172,-0.0041048,0.0704135,11.2400826,0.0010952|PG=C01 [X(C1H 1Cl3)]|NImag=0||0.52628698,-0.00000623,0.23586752,-0.00005975,-0.00004 592,0.23603117,-0.35646448,-0.00003651,0.00003057,0.36047655,-0.000027 47,-0.03598486,0.00000453,0.00004609,0.05769136,0.00002166,0.00001220, -0.03598463,-0.00002854,-0.00001467,0.05770565,-0.05657251,0.02678275, -0.00000611,-0.00138068,0.02901862,0.00001014,0.04344333,0.04560334,-0 .10204003,0.00003017,0.00432371,-0.01892706,0.00001096,-0.05010201,0.1 7971953,0.00002420,0.00010508,-0.03135245,0.00001119,-0.00000519,0.004 43833,-0.00003235,-0.00008538,0.03569212,-0.05661852,-0.01335273,-0.02 316470,-0.00135319,-0.01450903,-0.02514478,0.00724715,0.00007109,0.003 24726,0.04348367,-0.02279623,-0.04890163,-0.03054225,-0.00216332,-0.00 139054,-0.01011574,-0.00283991,-0.02937353,-0.02316938,0.02501949,0.07 160375,-0.03949980,-0.03063619,-0.08449145,-0.00375529,-0.01012706,-0. 01308549,0.00157175,-0.02008772,-0.00441168,0.04337267,0.06235603,0.14 380216,-0.05663147,-0.01338727,0.02320000,-0.00127819,-0.01452820,0.02 514152,0.00726271,0.00010386,-0.00325030,0.00724089,0.00277997,-0.0016 8932,0.04340606,-0.02277340,-0.04894100,0.03055347,-0.00216997,-0.0013 8890,0.01010724,-0.00285945,-0.02937892,0.02315487,0.00277117,0.008061 95,-0.00150507,0.02503164,0.07164688,0.03951370,0.03056483,-0.08420264 ,0.00374207,0.01014238,-0.01307386,-0.00154343,0.02013196,-0.00436631, 0.00168956,0.00147132,-0.04181353,-0.04340190,-0.06231051,0.14345634|| -0.00005585,0.00003094,0.00005087,0.00007432,0.00001488,-0.00000328,0. 00000658,0.00001312,-0.00003843,-0.00002158,-0.00002568,0.00000065,-0. 00000348,-0.00003325,-0.00000981|||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 4 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 00:08:48 2010.