Entering Gaussian System, Link 0=g03 Input=i0002.gjf Output=i0002.log Initial command: l1.exe .\gxx.inp i0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2152. 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 19-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; ----------------- Hydrogen Chloride ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. -1.21809 Cl 0. 0. 0.07165 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 1 0 0.000000 0.000000 -1.218089 2 17 0 0.000000 0.000000 0.071652 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.218089 2 17 0 0.000000 0.000000 0.071652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.1461226 310.1461226 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 -2.301855039551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 -2.301855039551 0.1612777588D+00 0.1000000000D+01 Atom Cl2 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.135403237621 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 4 SP 6 bf 4 - 7 0.000000000000 0.000000000000 0.135403237621 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 5 SP 3 bf 8 - 11 0.000000000000 0.000000000000 0.135403237621 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 6 SP 1 bf 12 - 15 0.000000000000 0.000000000000 0.135403237621 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 7 D 1 bf 16 - 21 0.000000000000 0.000000000000 0.135403237621 0.7500000000D+00 0.1000000000D+01 There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9750506786 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 12 1 4 4 NBsUse= 21 1.00D-06 NBFU= 12 1 4 4 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. 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= 496300. 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) = -460.795694020 A.U. after 10 cycles Convg = 0.6475D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 457076. There are 9 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 5.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 8.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55585 -9.47371 -7.23796 -7.22744 -7.22744 Alpha occ. eigenvalues -- -0.84914 -0.47623 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.00998 0.36975 0.40576 0.43661 0.43661 Alpha virt. eigenvalues -- 0.68255 0.83362 0.83362 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17476 4.20329 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -101.55585 -9.47371 -7.23796 -7.22744 -7.22744 1 1 H 1S 0.00008 -0.00116 0.00230 0.00000 0.00000 2 2S -0.00014 0.00328 -0.00460 0.00000 0.00000 3 2 Cl 1S 0.99600 -0.28466 -0.00192 0.00000 0.00000 4 2S 0.01517 1.02216 0.00697 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.99116 0.00000 6 2PY 0.00000 0.00000 0.00000 0.00000 0.99116 7 2PZ -0.00006 -0.00639 0.99060 0.00000 0.00000 8 3S -0.02102 0.07423 -0.00055 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.02803 0.00000 10 3PY 0.00000 0.00000 0.00000 0.00000 0.02803 11 3PZ 0.00004 -0.00102 0.02984 0.00000 0.00000 12 4S 0.00165 -0.01382 0.00295 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 -0.00744 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 -0.00744 15 4PZ -0.00007 0.00191 -0.00994 0.00000 0.00000 16 5XX 0.00755 -0.01680 0.00015 0.00000 0.00000 17 5YY 0.00755 -0.01680 0.00015 0.00000 0.00000 18 5ZZ 0.00755 -0.01611 -0.00111 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.00044 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00044 6 7 8 9 10 (SG)--O (SG)--O (PI)--O (PI)--O (SG)--V EIGENVALUES -- -0.84914 -0.47623 -0.33147 -0.33147 0.00998 1 1 H 1S 0.15643 -0.28757 0.00000 0.00000 0.25466 2 2S 0.04060 -0.24142 0.00000 0.00000 1.50100 3 2 Cl 1S 0.08081 0.02779 0.00000 0.00000 -0.02435 4 2S -0.36345 -0.12793 0.00000 0.00000 0.10912 5 2PX 0.00000 0.00000 -0.28571 0.00000 0.00000 6 2PY 0.00000 0.00000 0.00000 -0.28571 0.00000 7 2PZ 0.04788 -0.23249 0.00000 0.00000 -0.17184 8 3S 0.72690 0.27185 0.00000 0.00000 -0.26371 9 3PX 0.00000 0.00000 0.73060 0.00000 0.00000 10 3PY 0.00000 0.00000 0.00000 0.73060 0.00000 11 3PZ -0.11620 0.58163 0.00000 0.00000 0.47271 12 4S 0.27750 0.24029 0.00000 0.00000 -0.72175 13 4PX 0.00000 0.00000 0.40684 0.00000 0.00000 14 4PY 0.00000 0.00000 0.00000 0.40684 0.00000 15 4PZ -0.01758 0.17337 0.00000 0.00000 0.86822 16 5XX -0.02045 0.01823 0.00000 0.00000 -0.04340 17 5YY -0.02045 0.01823 0.00000 0.00000 -0.04340 18 5ZZ 0.03127 -0.06674 0.00000 0.00000 0.09373 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 -0.01957 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 -0.01957 0.00000 11 12 13 14 15 (SG)--V (SG)--V (PI)--V (PI)--V (SG)--V EIGENVALUES -- 0.36975 0.40576 0.43661 0.43661 0.68255 1 1 H 1S -0.35673 0.28709 0.00000 0.00000 -0.86196 2 2S -0.37611 -0.06284 0.00000 0.00000 2.17820 3 2 Cl 1S -0.06169 -0.02473 0.00000 0.00000 0.03186 4 2S 0.05494 0.05616 0.00000 0.00000 -0.03286 5 2PX 0.00000 0.00000 0.00000 0.30185 0.00000 6 2PY 0.00000 0.00000 0.30185 0.00000 0.00000 7 2PZ -0.00060 0.24340 0.00000 0.00000 0.18425 8 3S -1.29175 -0.44412 0.00000 0.00000 0.69799 9 3PX 0.00000 0.00000 0.00000 -1.16099 0.00000 10 3PY 0.00000 0.00000 -1.16099 0.00000 0.00000 11 3PZ 0.06307 -0.97034 0.00000 0.00000 -0.69362 12 4S 1.97267 0.42844 0.00000 0.00000 -1.76330 13 4PX 0.00000 0.00000 0.00000 1.23570 0.00000 14 4PY 0.00000 0.00000 1.23570 0.00000 0.00000 15 4PZ -0.55547 1.21515 0.00000 0.00000 1.40035 16 5XX 0.01055 -0.10280 0.00000 0.00000 0.21832 17 5YY 0.01055 -0.10280 0.00000 0.00000 0.21832 18 5ZZ -0.35008 0.16633 0.00000 0.00000 -0.35554 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.01535 0.00000 21 5YZ 0.00000 0.00000 0.01535 0.00000 0.00000 16 17 18 19 20 (PI)--V (PI)--V (DLTA)-- (DLTA)-- (SG)--V EIGENVALUES -- 0.83362 0.83362 0.86454 0.86454 1.17476 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.93893 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33146 3 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00056 4 2S 0.00000 0.00000 0.00000 0.00000 0.03731 5 2PX 0.00000 -0.00979 0.00000 0.00000 0.00000 6 2PY -0.00979 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03493 8 3S 0.00000 0.00000 0.00000 0.00000 0.07947 9 3PX 0.00000 0.03215 0.00000 0.00000 0.00000 10 3PY 0.03215 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.00000 0.00000 0.00000 0.00000 0.07492 12 4S 0.00000 0.00000 0.00000 0.00000 -0.22401 13 4PX 0.00000 -0.01102 0.00000 0.00000 0.00000 14 4PY -0.01102 0.00000 0.00000 0.00000 0.00000 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.26282 16 5XX 0.00000 0.00000 0.86603 0.00000 0.48904 17 5YY 0.00000 0.00000 -0.86603 0.00000 0.48904 18 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.91403 19 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 20 5XZ 0.00000 0.99969 0.00000 0.00000 0.00000 21 5YZ 0.99969 0.00000 0.00000 0.00000 0.00000 21 (SG)--V EIGENVALUES -- 4.20329 1 1 H 1S 0.07873 2 2S -0.21602 3 2 Cl 1S 0.17154 4 2S -0.80763 5 2PX 0.00000 6 2PY 0.00000 7 2PZ -0.00588 8 3S 5.50393 9 3PX 0.00000 10 3PY 0.00000 11 3PZ 0.02678 12 4S 0.22375 13 4PX 0.00000 14 4PY 0.00000 15 4PZ -0.11330 16 5XX -2.45447 17 5YY -2.45447 18 5ZZ -2.44553 19 5XY 0.00000 20 5XZ 0.00000 21 5YZ 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.21435 2 2S 0.15153 0.11993 3 2 Cl 1S 0.01010 -0.00899 2.16070 4 2S -0.04247 0.03890 -0.61760 2.38710 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.15327 0.10700 -0.00547 0.02542 0.00000 8 3S 0.07088 -0.07173 0.04845 -0.44684 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.36192 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ -0.37073 -0.29055 0.01409 -0.06601 0.00000 12 4S -0.05134 -0.09361 0.06935 -0.29135 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.24721 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ -0.10526 -0.08503 0.00561 -0.02782 0.00000 16 5XX -0.01684 -0.01058 0.02232 -0.02391 0.00000 17 5YY -0.01684 -0.01058 0.02232 -0.02391 0.00000 18 5ZZ 0.04820 0.03467 0.02555 -0.03837 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.01031 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07536 8 3S 0.00000 -0.05884 1.21649 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.36192 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.22245 0.14711 0.00000 0.00000 12 4S 0.00000 -0.07915 0.53195 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.59406 0.00000 14 4PY -0.24721 0.00000 0.00000 0.00000 0.59406 15 4PZ 0.00000 -0.10201 0.06900 0.00000 0.00000 16 5XX 0.00000 -0.00992 -0.02262 0.00000 0.00000 17 5YY 0.00000 -0.00992 -0.02262 0.00000 0.00000 18 5ZZ 0.00000 0.03202 0.00646 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.02862 0.00000 21 5YZ 0.01031 0.00000 0.00000 0.00000 -0.02862 11 12 13 14 15 11 3PZ 0.70537 12 4S 0.21523 0.26989 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.20516 0.07345 0.00000 0.00000 0.06094 16 5XX 0.02600 -0.00210 0.00000 0.00000 0.00697 17 5YY 0.02600 -0.00210 0.00000 0.00000 0.00697 18 5ZZ -0.08493 -0.01426 0.00000 0.00000 -0.02428 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 -0.01592 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 -0.01592 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00218 0.00218 18 5ZZ -0.00306 -0.00306 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21435 2 2S 0.09975 0.11993 3 2 Cl 1S 0.00002 -0.00013 2.16070 4 2S -0.00096 0.00436 -0.16502 2.38710 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ -0.00339 -0.00345 0.00000 0.00000 0.00000 8 3S 0.01415 -0.03122 0.00054 -0.15006 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.11778 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.11878 0.09401 0.00000 0.00000 0.00000 12 4S -0.01573 -0.05954 0.00236 -0.07448 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.01765 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ 0.04936 0.05284 0.00000 0.00000 0.00000 16 5XX -0.00111 -0.00305 0.00006 -0.00367 0.00000 17 5YY -0.00111 -0.00305 0.00006 -0.00367 0.00000 18 5ZZ 0.01576 0.01337 0.00007 -0.00588 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07536 8 3S 0.00000 0.00000 1.21649 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.11778 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.07239 0.00000 0.00000 0.00000 12 4S 0.00000 0.00000 0.43933 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.37089 0.00000 14 4PY -0.01765 0.00000 0.00000 0.00000 0.37089 15 4PZ 0.00000 -0.00728 0.00000 0.00000 0.00000 16 5XX 0.00000 0.00000 -0.01642 0.00000 0.00000 17 5YY 0.00000 0.00000 -0.01642 0.00000 0.00000 18 5ZZ 0.00000 0.00000 0.00469 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3PZ 0.70537 12 4S 0.00000 0.26989 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.12809 0.00000 0.00000 0.00000 0.06094 16 5XX 0.00000 -0.00128 0.00000 0.00000 0.00000 17 5YY 0.00000 -0.00128 0.00000 0.00000 0.00000 18 5ZZ 0.00000 -0.00868 0.00000 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00073 0.00218 18 5ZZ -0.00102 -0.00102 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Gross orbital populations: 1 1 1 H 1S 0.48986 2 2S 0.28382 3 2 Cl 1S 1.99865 4 2S 1.98772 5 2PX 1.99261 6 2PY 1.99261 7 2PZ 1.98884 8 3S 1.46107 9 3PX 1.32224 10 3PY 1.32224 11 3PZ 0.97386 12 4S 0.55060 13 4PX 0.68439 14 4PY 0.68439 15 4PZ 0.28394 16 5XX -0.02358 17 5YY -0.02358 18 5ZZ 0.02879 19 5XY 0.00000 20 5XZ 0.00077 21 5YZ 0.00077 Condensed to atoms (all electrons): 1 2 1 H 0.533773 0.239913 2 Cl 0.239913 16.986400 Mulliken atomic charges: 1 1 H 0.226314 2 Cl -0.226314 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.191277 2 Cl -0.191277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4683 Tot= 1.4683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8987 YY= -13.8987 ZZ= -10.3325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1887 YY= -1.1887 ZZ= 2.3775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4217 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3092 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4828 YYYY= -15.4828 ZZZZ= -14.4691 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1609 XXZZ= -5.5485 YYZZ= -5.5485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.975050678554D+00 E-N=-1.109155833579D+03 KE= 4.594029585221D+02 Symmetry A1 KE= 3.679621881332D+02 Symmetry A2 KE= 1.031846395525D-50 Symmetry B1 KE= 4.572038519444D+01 Symmetry B2 KE= 4.572038519444D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -101.55585 136.90706 2 (SG)--O -9.47371 21.54716 3 (SG)--O -7.23796 20.53777 4 (PI)--O -7.22744 20.55626 5 (PI)--O -7.22744 20.55626 6 (SG)--O -0.84914 2.93455 7 (SG)--O -0.47623 2.05456 8 (PI)--O -0.33147 2.30394 9 (PI)--O -0.33147 2.30394 10 (SG)--V 0.00998 1.54014 11 (SG)--V 0.36975 1.87997 12 (SG)--V 0.40576 2.26142 13 (PI)--V 0.43661 2.71144 14 (PI)--V 0.43661 2.71144 15 (SG)--V 0.68255 2.60966 16 (PI)--V 0.83362 2.62603 17 (PI)--V 0.83362 2.62603 18 (DLTA)--V 0.86454 2.62500 19 (DLTA)--V 0.86454 2.62500 20 (SG)--V 1.17476 3.01819 21 (SG)--V 4.20329 14.99215 Total kinetic energy from orbitals= 4.594029585221D+02 Exact polarizability: 6.187 0.000 6.187 0.000 0.000 13.212 Approx polarizability: 7.506 0.000 7.506 0.000 0.000 18.787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000149667 2 17 0.000000000 0.000000000 -0.000149667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149667 RMS 0.000086410 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000150( 5) 2 Cl 0.000000( 2) 0.000000( 4) -0.000150( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000149667 RMS 0.000086410 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. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9750506786 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 6.9750506786 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= 496275. SCF Done: E(RB+HF-LYP) = -460.795705067 A.U. after 7 cycles Convg = 0.1217D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 456946. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 8.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55585 -9.47372 -7.23796 -7.22744 -7.22744 Alpha occ. eigenvalues -- -0.84914 -0.47623 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.00998 0.36967 0.40575 0.43661 0.43669 Alpha virt. eigenvalues -- 0.68255 0.83362 0.83362 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17476 4.20328 Condensed to atoms (all electrons): 1 2 1 H 0.533776 0.239908 2 Cl 0.239908 16.986408 Mulliken atomic charges: 1 1 H 0.226316 2 Cl -0.226316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.191285 2 Cl -0.191285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0297 Y= 0.0000 Z= -1.4683 Tot= 1.4686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8987 YY= -13.8987 ZZ= -10.3325 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1888 YY= -1.1887 ZZ= 2.3775 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0419 YYY= 0.0000 ZZZ= -2.4218 XYY= -0.0140 XXY= 0.0000 XXZ= -0.3092 XZZ= -0.0104 YZZ= 0.0000 YYZ= -0.3092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4830 YYYY= -15.4829 ZZZZ= -14.4691 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -5.1610 XXZZ= -5.5485 YYZZ= -5.5485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.975050678554D+00 E-N=-1.109155792659D+03 KE= 4.594029472096D+02 Exact polarizability: 6.187 0.000 6.187 0.002 0.000 13.212 Approx polarizability: 7.506 0.000 7.506 0.001 0.000 18.787 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000447872 0.000000000 0.000150707 2 17 0.000447872 0.000000000 -0.000150707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447872 RMS 0.000272826 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9750506786 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 6.9750506786 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= 496275. SCF Done: E(RB+HF-LYP) = -460.795705067 A.U. after 7 cycles Convg = 0.1217D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 456946. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 8.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55585 -9.47372 -7.23796 -7.22744 -7.22744 Alpha occ. eigenvalues -- -0.84914 -0.47623 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.00998 0.36967 0.40575 0.43661 0.43669 Alpha virt. eigenvalues -- 0.68255 0.83362 0.83362 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17476 4.20328 Condensed to atoms (all electrons): 1 2 1 H 0.533776 0.239908 2 Cl 0.239908 16.986408 Mulliken atomic charges: 1 1 H 0.226316 2 Cl -0.226316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.191285 2 Cl -0.191285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0297 Z= -1.4683 Tot= 1.4686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8987 YY= -13.8987 ZZ= -10.3325 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1887 YY= -1.1888 ZZ= 2.3775 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0419 ZZZ= -2.4218 XYY= 0.0000 XXY= -0.0140 XXZ= -0.3092 XZZ= 0.0000 YZZ= -0.0104 YYZ= -0.3092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4829 YYYY= -15.4830 ZZZZ= -14.4691 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -5.1610 XXZZ= -5.5485 YYZZ= -5.5485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.975050678554D+00 E-N=-1.109155792659D+03 KE= 4.594029472096D+02 Exact polarizability: 6.187 0.000 6.187 0.000 0.002 13.212 Approx polarizability: 7.506 0.000 7.506 0.000 0.001 18.787 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000447872 0.000150707 2 17 0.000000000 0.000447872 -0.000150707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447872 RMS 0.000272826 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9750506786 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 6.9750506786 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= 496275. SCF Done: E(RB+HF-LYP) = -460.796809193 A.U. after 7 cycles Convg = 0.2008D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 456946. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 8.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55526 -9.47320 -7.23737 -7.22696 -7.22696 Alpha occ. eigenvalues -- -0.84847 -0.47567 -0.33126 -0.33126 Alpha virt. eigenvalues -- 0.01221 0.37044 0.40460 0.43665 0.43665 Alpha virt. eigenvalues -- 0.68497 0.83389 0.83389 0.86480 0.86480 Alpha virt. eigenvalues -- 1.17582 4.20365 Condensed to atoms (all electrons): 1 2 1 H 0.521383 0.243116 2 Cl 0.243116 16.992386 Mulliken atomic charges: 1 1 H 0.235501 2 Cl -0.235501 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.201570 2 Cl -0.201570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.9400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5316 Tot= 1.5316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9034 YY= -13.9034 ZZ= -10.2978 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2018 YY= -1.2018 ZZ= 2.4037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.5742 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3296 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3296 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4958 YYYY= -15.4958 ZZZZ= -14.3070 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1653 XXZZ= -5.5418 YYZZ= -5.5418 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.975050678554D+00 E-N=-1.109166120408D+03 KE= 4.594024335941D+02 Exact polarizability: 6.189 0.000 6.189 0.000 0.000 13.150 Approx polarizability: 7.510 0.000 7.510 0.000 0.000 18.676 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000057992 2 17 0.000000000 0.000000000 0.000057992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057992 RMS 0.000033482 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. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9750506786 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 21 RedAO= T NBF= 21 NBsUse= 21 1.00D-06 NBFU= 21 The nuclear repulsion energy is now 6.9750506786 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= 496275. SCF Done: E(RB+HF-LYP) = -460.794626026 A.U. after 7 cycles Convg = 0.2066D-08 -V/T = 2.0030 S**2 = 0.0000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 456946. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 8.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55645 -9.47425 -7.23856 -7.22793 -7.22793 Alpha occ. eigenvalues -- -0.84982 -0.47680 -0.33169 -0.33169 Alpha virt. eigenvalues -- 0.00773 0.36896 0.40699 0.43656 0.43656 Alpha virt. eigenvalues -- 0.68016 0.83334 0.83334 0.86427 0.86427 Alpha virt. eigenvalues -- 1.17370 4.20290 Condensed to atoms (all electrons): 1 2 1 H 0.546400 0.236531 2 Cl 0.236531 16.980538 Mulliken atomic charges: 1 1 H 0.217069 2 Cl -0.217069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.180917 2 Cl -0.180917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 33.9781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4047 Tot= 1.4047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8940 YY= -13.8940 ZZ= -10.3678 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1754 YY= -1.1754 ZZ= 2.3508 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2680 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2887 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2887 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4698 YYYY= -15.4698 ZZZZ= -14.6350 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1566 XXZZ= -5.5556 YYZZ= -5.5556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.975050678554D+00 E-N=-1.109145318325D+03 KE= 4.594034325549D+02 Exact polarizability: 6.185 0.000 6.185 0.000 0.000 13.274 Approx polarizability: 7.502 0.000 7.502 0.000 0.000 18.899 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000319365 2 17 0.000000000 0.000000000 -0.000319365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319365 RMS 0.000184386 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= 3.5686647163D-13 Isotropic polarizability= 8.53 Bohr**3. 1 2 3 1 0.618719D+01 2 0.000000D+00 0.618719D+01 3 0.000000D+00 0.000000D+00 0.132117D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.9584077454D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 3.0732027654D-05 Max difference in off-diagonal hyperpolarizabilities= 5.4198824167D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.118543D+01 2 0.000000D+00 0.118543D+01 3 0.000000D+00 0.000000D+00 -0.328789D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0053 0.0054 0.0065 88.6900 88.6900 2927.9885 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0311228 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -3.3144620 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 SG Frequencies -- 2927.9885 Red. masses -- 1.0360 Frc consts -- 5.2330 IR Inten -- 9.9148 Raman Activ -- 106.2957 Depolar (P) -- 0.3968 Depolar (U) -- 0.5682 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 17 0.00 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 35.97668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 5.81900 5.81900 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 14.88465 Rotational constant (GHZ): 310.146123 Zero-point vibrational energy 17513.3 (Joules/Mol) 4.18577 (Kcal/Mol) Vibrational temperatures: 4212.72 (Kelvin) Zero-point correction= 0.006670 (Hartree/Particle) Thermal correction to Energy= 0.009031 Thermal correction to Enthalpy= 0.009975 Thermal correction to Gibbs Free Energy= -0.011223 Sum of electronic and zero-point Energies= -460.789024 Sum of electronic and thermal Energies= -460.786663 Sum of electronic and thermal Enthalpies= -460.785719 Sum of electronic and thermal Free Energies= -460.806917 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.667 4.968 44.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.943 Vibrational 4.186 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.145210D+06 5.161996 11.885936 Total V=0 0.169896D+09 8.230183 18.950697 Vib (Bot) 0.854699D-03 -3.068187 -7.064761 Vib (V=0) 0.100000D+01 0.000000 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848178D+07 6.928487 15.953430 Rotational 0.200307D+02 1.301696 2.997266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000149667 2 17 0.000000000 0.000000000 -0.000149667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149667 RMS 0.000086410 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000150( 5) 2 Cl 0.000000( 2) 0.000000( 4) -0.000150( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000149667 RMS 0.000086410 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 0.00029 Y1 0.00000 0.00029 Z1 0.00000 0.00000 0.31782 X2 -0.00029 0.00000 0.00000 0.00029 Y2 0.00000 -0.00029 0.00000 0.00000 0.00029 Z2 0.00000 0.00000 -0.31782 0.00000 0.00000 Z2 Z2 0.31782 Eigenvalues --- 0.46341 Angle between quadratic step and forces= 31.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000144 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.30186 0.00015 0.00000 0.00038 0.00024 -2.30162 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.13540 -0.00015 0.00000 -0.00009 -0.00024 0.13517 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-3.524078D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|Cl1H1|PCUSER|19-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen Chloride||0,1|H,0.,0.,-1. 2180892237|Cl,0.,0.,0.0716523073||Version=x86-Win32-G03RevB.04|State=1 -SG|HF=-460.795694|RMSD=6.475e-009|RMSF=8.641e-005|Dipole=0.,0.,-0.577 6606|DipoleDeriv=0.2370084,0.,0.,0.,0.2370084,0.,0.,0.,0.0998136,-0.23 70084,0.,0.,0.,-0.2370084,0.,0.,0.,-0.0998136|Polar=6.1871861,0.,6.187 1861,0.,0.,13.2116677|PolarDeriv=0.,0.,0.,-2.8821696,0.,0.,0.,0.,0.,0. ,-2.8821696,0.,0.5836705,0.,0.5836705,0.,0.,-10.6297569,0.,0.,0.,2.882 1696,0.,0.,0.,0.,0.,0.,2.8821696,0.,-0.5836705,0.,-0.5836705,0.,0.,10. 6297569|HyperPolar=0.,0.,0.,0.,1.1854278,0.,1.1854278,0.,0.,-32.878885 6|PG=C*V [C*(H1Cl1)]|NImag=0||0.00029160,0.,0.00029160,0.,0.,0.3178159 3,-0.00029160,0.,0.,0.00029160,0.,-0.00029160,0.,0.,0.00029160,0.,0.,- 0.31781593,0.,0.,0.31781593||0.,0.,-0.00014967,0.,0.,0.00014967|||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:16:03 2010.