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= 2576. 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; --------------------- Chloromethane (CH3Cl) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53178 -0.93435 0.3743 H 0.52576 -0.92419 1.46403 H 1.55555 -0.92425 0.00085 H 0.00055 -1.80941 0.00051 Cl -0.31015 0.54494 -0.2183 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 0.531783 -0.934346 0.374297 2 1 0 0.525765 -0.924193 1.464025 3 1 0 1.555553 -0.924251 0.000853 4 1 0 0.000549 -1.809414 0.000512 5 17 0 -0.310151 0.544937 -0.218304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089792 0.000000 3 H 1.089801 1.789228 0.000000 4 H 1.089802 1.789229 1.789288 0.000000 5 Cl 1.802306 2.384812 2.384826 2.384824 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] 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 -1.138373 0.000000 -0.000006 2 1 0 -1.485536 -0.007628 1.032983 3 1 0 -1.485543 -0.890804 -0.523081 4 1 0 -1.485540 0.898435 -0.509868 5 17 0 0.663933 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 156.6357596 13.0462421 13.0461937 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.151213465195 0.000000000000 -0.000011806091 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 -2.151213465195 0.000000000000 -0.000011806091 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 -2.151213465195 0.000000000000 -0.000011806091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.151213465195 0.000000000000 -0.000011806091 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.807256537395 -0.014415379597 1.952055072235 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 -2.807256537395 -0.014415379597 1.952055072235 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.807270149114 -1.683375966110 -0.988480240942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.807270149114 -1.683375966110 -0.988480240942 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -2.807263538541 1.697796058775 -0.963510462455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -2.807263538541 1.697796058775 -0.963510462455 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 11 S 6 bf 22 - 22 1.254651236248 0.000000000000 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl5 Shell 12 SP 6 bf 23 - 26 1.254651236248 0.000000000000 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl5 Shell 13 SP 3 bf 27 - 30 1.254651236248 0.000000000000 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl5 Shell 14 SP 1 bf 31 - 34 1.254651236248 0.000000000000 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 15 D 1 bf 35 - 40 1.254651236248 0.000000000000 0.000000000000 0.7500000000D+00 0.1000000000D+01 There are 40 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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= 863114. 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) = -500.108535021 A.U. after 12 cycles Convg = 0.2350D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 767223. 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. 14 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 82 with in-core refinement. Isotropic polarizability for W= 0.000000 20.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53528 -10.24579 -9.45167 -7.21588 -7.20562 Alpha occ. eigenvalues -- -7.20562 -0.84858 -0.68044 -0.45236 -0.45235 Alpha occ. eigenvalues -- -0.41238 -0.29647 -0.29647 Alpha virt. eigenvalues -- 0.02617 0.10662 0.14283 0.14283 0.40235 Alpha virt. eigenvalues -- 0.44313 0.46089 0.46091 0.52644 0.52645 Alpha virt. eigenvalues -- 0.55567 0.83735 0.83736 0.87657 0.89656 Alpha virt. eigenvalues -- 0.89656 0.93359 0.93361 1.03097 1.24123 Alpha virt. eigenvalues -- 1.68207 1.68207 2.12516 2.20537 2.20540 Alpha virt. eigenvalues -- 4.08487 4.29960 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.53528 -10.24579 -9.45167 -7.21588 -7.20562 1 1 C 1S -0.00001 0.99292 -0.00006 -0.00010 0.00000 2 2S 0.00004 0.04955 0.00043 -0.00184 0.00000 3 2PX 0.00008 0.00061 -0.00066 0.00101 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 6 3S 0.00017 -0.01509 0.00041 0.00250 0.00000 7 3PX -0.00007 -0.00089 0.00152 0.00033 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 10 4XX -0.00004 -0.00937 -0.00093 0.00216 0.00000 11 4YY -0.00001 -0.00909 0.00001 -0.00032 0.00001 12 4ZZ -0.00001 -0.00909 0.00001 -0.00032 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00027 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00002 -0.00010 -0.00012 -0.00006 -0.00016 17 2S -0.00009 0.00250 0.00098 -0.00127 0.00086 18 3 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00008 19 2S -0.00009 0.00250 0.00098 -0.00127 -0.00041 20 4 H 1S -0.00002 -0.00010 -0.00012 -0.00006 0.00009 21 2S -0.00009 0.00250 0.00098 -0.00127 -0.00045 22 5 Cl 1S 0.99600 -0.00001 -0.28466 -0.00180 0.00000 23 2S 0.01517 -0.00003 1.02221 0.00658 0.00000 24 2PX -0.00005 0.00000 -0.00598 0.99057 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 -0.03965 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.99034 27 3S -0.02103 0.00007 0.07406 -0.00013 0.00000 28 3PX 0.00004 -0.00015 -0.00105 0.03003 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 -0.00113 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.02813 31 4S 0.00160 0.00281 -0.01354 -0.00006 0.00000 32 4PX -0.00003 -0.00175 0.00187 -0.00815 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 34 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 35 5XX 0.00755 -0.00019 -0.01606 -0.00130 0.00000 36 5YY 0.00756 -0.00016 -0.01665 0.00023 0.00001 37 5ZZ 0.00756 -0.00016 -0.01665 0.00023 -0.00001 38 5XY 0.00000 0.00000 0.00000 0.00000 0.00002 39 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00038 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.20562 -0.84858 -0.68044 -0.45236 -0.45235 1 1 C 1S 0.00000 -0.11038 0.16555 0.00000 0.00000 2 2S 0.00000 0.20916 -0.32884 0.00000 -0.00001 3 2PX 0.00000 0.08038 0.10533 0.00000 -0.00001 4 2PY -0.00008 0.00000 0.00000 0.44444 -0.00472 5 2PZ 0.00000 0.00000 -0.00001 0.00472 0.44444 6 3S 0.00000 0.20111 -0.33739 0.00000 -0.00001 7 3PX 0.00000 0.02437 0.03064 0.00000 -0.00001 8 3PY 0.00022 0.00000 0.00000 0.21469 -0.00228 9 3PZ 0.00001 0.00000 0.00000 0.00228 0.21469 10 4XX 0.00000 0.01165 0.01252 0.00000 0.00000 11 4YY 0.00000 -0.00315 -0.00623 0.00021 -0.01798 12 4ZZ 0.00000 -0.00315 -0.00623 -0.00021 0.01798 13 4XY -0.00027 0.00000 0.00000 -0.00698 0.00007 14 4XZ -0.00001 0.00000 0.00000 -0.00007 -0.00698 15 4YZ 0.00001 0.00000 0.00000 -0.02076 -0.00024 16 2 H 1S -0.00001 0.05504 -0.13504 0.00082 0.25364 17 2S 0.00003 0.00211 -0.04097 0.00057 0.17823 18 3 H 1S 0.00014 0.05504 -0.13503 -0.22007 -0.12611 19 2S -0.00076 0.00211 -0.04097 -0.15463 -0.08861 20 4 H 1S -0.00014 0.05504 -0.13503 0.21925 -0.12753 21 2S 0.00073 0.00211 -0.04097 0.15405 -0.08961 22 5 Cl 1S 0.00000 0.06995 0.04632 0.00000 0.00000 23 2S 0.00000 -0.31487 -0.20886 0.00000 0.00000 24 2PX 0.00000 0.04771 -0.04211 0.00000 -0.00001 25 2PY 0.99034 0.00000 0.00000 -0.08101 0.00086 26 2PZ 0.03965 0.00000 0.00000 -0.00086 -0.08102 27 3S 0.00000 0.62548 0.43413 0.00000 0.00001 28 3PX 0.00000 -0.11354 0.09743 0.00000 0.00002 29 3PY 0.02813 0.00000 0.00000 0.20121 -0.00214 30 3PZ 0.00113 0.00000 0.00000 0.00213 0.20122 31 4S 0.00000 0.21941 0.21902 0.00000 0.00001 32 4PX 0.00000 -0.00452 0.01374 0.00000 0.00000 33 4PY -0.00775 0.00000 0.00000 0.08042 -0.00085 34 4PZ -0.00031 0.00000 0.00000 0.00085 0.08043 35 5XX 0.00000 0.02676 -0.01853 0.00000 0.00000 36 5YY 0.00000 -0.01687 -0.00085 0.00001 -0.00114 37 5ZZ 0.00000 -0.01687 -0.00085 -0.00001 0.00114 38 5XY -0.00038 0.00000 0.00000 -0.02646 0.00028 39 5XZ -0.00002 0.00000 0.00000 -0.00028 -0.02646 40 5YZ 0.00001 0.00000 0.00000 -0.00132 -0.00002 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.41238 -0.29647 -0.29647 0.02617 0.10662 1 1 C 1S 0.00273 0.00000 0.00000 -0.11992 -0.11519 2 2S -0.00192 0.00000 0.00000 0.19311 0.12845 3 2PX -0.36532 0.00000 0.00000 0.39483 -0.29593 4 2PY 0.00000 -0.14819 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0.00118 0.00079 0.00000 0.00000 -0.00007 24 2PX -0.00158 -0.00329 0.00000 0.00000 -0.00014 25 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 27 3S -0.01392 -0.00229 0.00000 0.00000 0.00233 28 3PX 0.04377 0.06961 0.00000 0.00000 0.00653 29 3PY 0.00000 0.00000 0.00484 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00484 0.00000 31 4S -0.03535 -0.02842 0.00000 0.00000 0.00016 32 4PX 0.02066 0.02317 0.00000 0.00000 0.00323 33 4PY 0.00000 0.00000 0.00084 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00083 0.00000 35 5XX 0.00678 0.00770 0.00000 0.00000 0.00067 36 5YY -0.00103 -0.00175 0.00000 0.00000 -0.00004 37 5ZZ -0.00103 -0.00175 0.00000 0.00000 -0.00004 38 5XY 0.00000 0.00000 0.00126 0.00000 0.00000 39 5XZ 0.00000 0.00000 0.00000 0.00126 0.00000 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00010 0.00125 13 4XY 0.00000 0.00000 0.00112 14 4XZ 0.00000 0.00000 0.00000 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 16 2 H 1S -0.00096 0.00586 0.00000 0.00160 0.00000 17 2S -0.00240 0.00446 0.00000 0.00038 0.00000 18 3 H 1S 0.00284 -0.00048 0.00119 0.00041 0.00255 19 2S 0.00246 -0.00088 0.00029 0.00010 0.00048 20 4 H 1S 0.00297 -0.00053 0.00121 0.00039 0.00247 21 2S 0.00256 -0.00096 0.00029 0.00009 0.00046 22 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 27 3S -0.00019 -0.00019 0.00000 0.00000 0.00000 28 3PX -0.00072 -0.00072 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00176 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00176 0.00000 31 4S -0.00001 -0.00001 0.00000 0.00000 0.00000 32 4PX -0.00118 -0.00118 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00167 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00167 0.00000 35 5XX -0.00004 -0.00004 0.00000 0.00000 0.00000 36 5YY 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0.00000 35 5XX -0.00044 0.00006 -0.00515 0.00000 0.00000 36 5YY 0.00010 0.00006 -0.00380 0.00000 0.00000 37 5ZZ 0.00006 0.00006 -0.00380 0.00000 0.00000 38 5XY 0.00020 0.00000 0.00000 0.00000 0.00000 39 5XZ 0.00006 0.00000 0.00000 0.00000 0.00000 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 2.12844 27 3S 0.00000 1.22059 28 3PX 0.00000 0.00000 0.69414 29 3PY 0.00000 0.00000 0.00000 1.07329 30 3PZ -0.11817 0.00000 0.00000 0.00000 1.07329 31 4S 0.00000 0.43327 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.13192 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.37258 0.00000 34 4PZ -0.01775 0.00000 0.00000 0.00000 0.37258 35 5XX 0.00000 -0.00097 0.00000 0.00000 0.00000 36 5YY 0.00000 -0.01503 0.00000 0.00000 0.00000 37 5ZZ 0.00000 -0.01503 0.00000 0.00000 0.00000 38 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.27062 32 4PX 0.00000 0.06743 33 4PY 0.00000 0.00000 0.33508 34 4PZ 0.00000 0.00000 0.00000 0.33509 35 5XX -0.00978 0.00000 0.00000 0.00000 0.00796 36 5YY -0.00145 0.00000 0.00000 0.00000 -0.00050 37 5ZZ -0.00145 0.00000 0.00000 0.00000 -0.00050 38 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5YY 0.00155 37 5ZZ 0.00052 0.00155 38 5XY 0.00000 0.00000 0.00147 39 5XZ 0.00000 0.00000 0.00000 0.00147 40 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.68504 3 2PX 0.54341 4 2PY 0.76187 5 2PZ 0.76187 6 3S 0.71026 7 3PX 0.26869 8 3PY 0.37798 9 3PZ 0.37798 10 4XX 0.00256 11 4YY 0.00719 12 4ZZ 0.00719 13 4XY 0.00750 14 4XZ 0.00749 15 4YZ 0.00699 16 2 H 1S 0.52428 17 2S 0.27335 18 3 H 1S 0.52428 19 2S 0.27335 20 4 H 1S 0.52428 21 2S 0.27335 22 5 Cl 1S 1.99865 23 2S 1.98783 24 2PX 1.98846 25 2PY 1.99258 26 2PZ 1.99258 27 3S 1.46210 28 3PX 0.94818 29 3PY 1.32321 30 3PZ 1.32320 31 4S 0.54058 32 4PX 0.23621 33 4PY 0.65798 34 4PZ 0.65799 35 5XX 0.01484 36 5YY -0.02179 37 5ZZ -0.02180 38 5XY 0.00422 39 5XZ 0.00422 40 5YZ 0.00002 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175203 0.373828 0.373829 0.373829 0.221156 2 H 0.373828 0.524474 -0.028917 -0.028917 -0.042836 3 H 0.373829 -0.028917 0.524472 -0.028912 -0.042838 4 H 0.373829 -0.028917 -0.028912 0.524472 -0.042838 5 Cl 0.221156 -0.042836 -0.042838 -0.042838 16.996608 Mulliken atomic charges: 1 1 C -0.517846 2 H 0.202367 3 H 0.202366 4 H 0.202365 5 Cl -0.089252 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089252 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.089252 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.315720 2 H -0.009167 3 H -0.009119 4 H -0.009120 5 Cl -0.288315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288315 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.288315 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0801 Y= 0.0000 Z= 0.0000 Tot= 2.0801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9400 YY= -19.7521 ZZ= -19.7523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2081 YY= -0.6040 ZZ= -0.6042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7794 YYY= 0.0168 ZZZ= 0.7592 XYY= -0.9203 XXY= 0.0000 XXZ= 0.0002 XZZ= -0.9200 YZZ= -0.0168 YYZ= -0.7590 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.8628 YYYY= -27.4059 ZZZZ= -27.4058 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0247 YYYZ= 0.0000 ZZZX= -1.1140 ZZZY= 0.0000 XXYY= -23.9015 XXZZ= -23.9019 YYZZ= -9.1353 XXYZ= 0.0000 YYXZ= 1.1140 ZZXY= 0.0247 N-N= 5.089251543935D+01 E-N=-1.287726522194D+03 KE= 4.982840932860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.53528 136.90711 2 (A)--O -10.24579 15.88362 3 (A)--O -9.45167 21.54828 4 (A)--O -7.21588 20.53688 5 (A)--O -7.20562 20.55548 6 (A)--O -7.20562 20.55548 7 (A)--O -0.84858 2.52901 8 (A)--O -0.68044 1.95455 9 (A)--O -0.45236 1.06853 10 (A)--O -0.45235 1.06855 11 (A)--O -0.41238 2.00626 12 (A)--O -0.29647 2.26416 13 (A)--O -0.29647 2.26414 14 (A)--V 0.02617 2.13756 15 (A)--V 0.10662 1.05493 16 (A)--V 0.14283 0.88173 17 (A)--V 0.14283 0.88173 18 (A)--V 0.40235 2.34004 19 (A)--V 0.44313 2.18125 20 (A)--V 0.46089 2.69235 21 (A)--V 0.46091 2.69227 22 (A)--V 0.52644 1.76709 23 (A)--V 0.52645 1.76704 24 (A)--V 0.55567 2.14594 25 (A)--V 0.83735 2.58486 26 (A)--V 0.83736 2.58488 27 (A)--V 0.87657 2.72445 28 (A)--V 0.89656 2.62271 29 (A)--V 0.89656 2.62271 30 (A)--V 0.93359 2.55070 31 (A)--V 0.93361 2.55069 32 (A)--V 1.03097 2.76801 33 (A)--V 1.24123 2.35210 34 (A)--V 1.68207 2.93704 35 (A)--V 1.68207 2.93705 36 (A)--V 2.12516 3.80754 37 (A)--V 2.20537 3.60137 38 (A)--V 2.20540 3.60140 39 (A)--V 4.08487 11.10059 40 (A)--V 4.29960 13.96926 Total kinetic energy from orbitals= 4.982840932860D+02 Exact polarizability: 27.891 0.000 16.241 0.000 0.000 16.240 Approx polarizability: 37.735 0.000 20.740 0.000 0.000 20.739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173408 -0.000304763 0.000116295 2 1 -0.000059325 0.000103328 0.000282476 3 1 0.000241269 0.000109050 -0.000154402 4 1 -0.000216482 -0.000151804 -0.000153388 5 17 -0.000138870 0.000244189 -0.000090981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304763 RMS 0.000183491 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000173( 1) -0.000305( 6) 0.000116( 11) 2 H -0.000059( 2) 0.000103( 7) 0.000282( 12) 3 H 0.000241( 3) 0.000109( 8) -0.000154( 13) 4 H -0.000216( 4) -0.000152( 9) -0.000153( 14) 5 Cl -0.000139( 5) 0.000244( 10) -0.000091( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000304763 RMS 0.000183491 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154394 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= 863086. SCF Done: E(RB+HF-LYP) = -500.110131260 A.U. after 8 cycles Convg = 0.4673D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53563 -10.24309 -9.45208 -7.21620 -7.20608 Alpha occ. eigenvalues -- -7.20608 -0.84826 -0.67832 -0.44958 -0.44957 Alpha occ. eigenvalues -- -0.41191 -0.29692 -0.29691 Alpha virt. eigenvalues -- 0.02700 0.11064 0.14683 0.14683 0.40026 Alpha virt. eigenvalues -- 0.44272 0.45995 0.45997 0.52826 0.52826 Alpha virt. eigenvalues -- 0.55920 0.83973 0.83974 0.87944 0.89689 Alpha virt. eigenvalues -- 0.89689 0.93399 0.93401 1.03273 1.24268 Alpha virt. eigenvalues -- 1.68449 1.68449 2.12754 2.20825 2.20828 Alpha virt. eigenvalues -- 4.08693 4.29972 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.174497 0.374619 0.374619 0.374619 0.218360 2 H 0.374619 0.518224 -0.028137 -0.028137 -0.042754 3 H 0.374619 -0.028137 0.518222 -0.028132 -0.042756 4 H 0.374619 -0.028137 -0.028132 0.518222 -0.042756 5 Cl 0.218360 -0.042754 -0.042756 -0.042756 17.011743 Mulliken atomic charges: 1 1 C -0.516715 2 H 0.206185 3 H 0.206183 4 H 0.206183 5 Cl -0.101837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101837 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.101837 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.317393 2 H -0.004829 3 H -0.004785 4 H -0.004786 5 Cl -0.302992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.302992 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.302992 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.2512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2139 Y= 0.0000 Z= 0.0000 Tot= 2.2139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8850 YY= -19.7400 ZZ= -19.7403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2368 YY= -0.6183 ZZ= -0.6185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2700 YYY= 0.0172 ZZZ= 0.7760 XYY= -1.0166 XXY= 0.0000 XXZ= 0.0002 XZZ= -1.0163 YZZ= -0.0172 YYZ= -0.7759 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.4262 YYYY= -27.3625 ZZZZ= -27.3624 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0253 YYYZ= 0.0000 ZZZX= -1.1427 ZZZY= 0.0000 XXYY= -23.8223 XXZZ= -23.8227 YYZZ= -9.1208 XXYZ= 0.0000 YYXZ= 1.1427 ZZXY= 0.0253 N-N= 5.089251543935D+01 E-N=-1.287746917992D+03 KE= 4.982848535308D+02 Exact polarizability: 27.846 0.000 16.204 0.000 0.000 16.204 Approx polarizability: 37.603 0.000 20.697 0.000 0.000 20.696 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001726026 0.000000085 -0.000005526 2 1 0.000147629 -0.000001131 0.000205375 3 1 0.000155503 -0.000175600 -0.000104905 4 1 0.000154905 0.000176793 -0.000101333 5 17 0.001267989 -0.000000147 0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726026 RMS 0.000564656 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154394 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= 863086. SCF Done: E(RB+HF-LYP) = -500.107038381 A.U. after 8 cycles Convg = 0.4792D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53496 -10.24849 -9.45128 -7.21559 -7.20518 Alpha occ. eigenvalues -- -7.20518 -0.84893 -0.68257 -0.45516 -0.45516 Alpha occ. eigenvalues -- -0.41287 -0.29602 -0.29602 Alpha virt. eigenvalues -- 0.02531 0.10261 0.13882 0.13882 0.40430 Alpha virt. eigenvalues -- 0.44360 0.46176 0.46178 0.52468 0.52469 Alpha virt. eigenvalues -- 0.55222 0.83485 0.83486 0.87365 0.89631 Alpha virt. eigenvalues -- 0.89631 0.93322 0.93323 1.02923 1.23979 Alpha virt. eigenvalues -- 1.67964 1.67965 2.12277 2.20249 2.20252 Alpha virt. eigenvalues -- 4.08278 4.29948 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.176328 0.372987 0.372988 0.372988 0.223723 2 H 0.372987 0.530819 -0.029714 -0.029714 -0.042923 3 H 0.372988 -0.029714 0.530816 -0.029709 -0.042924 4 H 0.372988 -0.029714 -0.029709 0.530817 -0.042925 5 Cl 0.223723 -0.042923 -0.042924 -0.042925 16.981670 Mulliken atomic charges: 1 1 C -0.519013 2 H 0.198546 3 H 0.198544 4 H 0.198544 5 Cl -0.076621 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076621 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.076621 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.314001 2 H -0.013498 3 H -0.013455 4 H -0.013456 5 Cl -0.273591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.273591 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.273591 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9460 Y= 0.0000 Z= 0.0000 Tot= 1.9460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9959 YY= -19.7644 ZZ= -19.7646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1791 YY= -0.5894 ZZ= -0.5897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2897 YYY= 0.0164 ZZZ= 0.7422 XYY= -0.8236 XXY= 0.0000 XXZ= 0.0002 XZZ= -0.8233 YZZ= -0.0164 YYZ= -0.7421 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.3073 YYYY= -27.4502 ZZZZ= -27.4501 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0240 YYYZ= 0.0000 ZZZX= -1.0851 ZZZY= 0.0000 XXYY= -23.9820 XXZZ= -23.9824 YYZZ= -9.1501 XXYZ= 0.0000 YYXZ= 1.0851 ZZXY= 0.0240 N-N= 5.089251543935D+01 E-N=-1.287705816332D+03 KE= 4.982832800822D+02 Exact polarizability: 27.939 0.000 16.277 0.000 0.000 16.276 Approx polarizability: 37.871 0.000 20.784 0.000 0.000 20.783 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966091 0.000000082 -0.000005403 2 1 -0.000117356 -0.000002667 0.000413579 3 1 -0.000109379 -0.000355403 -0.000210457 4 1 -0.000109982 0.000358130 -0.000204216 5 17 -0.000629374 -0.000000142 0.000006498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966091 RMS 0.000353927 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154483 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= 863086. SCF Done: E(RB+HF-LYP) = -500.108564018 A.U. after 8 cycles Convg = 0.3028D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53529 -10.24580 -9.45167 -7.21589 -7.20563 Alpha occ. eigenvalues -- -7.20562 -0.84858 -0.68045 -0.45276 -0.45197 Alpha occ. eigenvalues -- -0.41238 -0.29655 -0.29640 Alpha virt. eigenvalues -- 0.02616 0.10650 0.14140 0.14438 0.40228 Alpha virt. eigenvalues -- 0.44312 0.46086 0.46100 0.52601 0.52688 Alpha virt. eigenvalues -- 0.55567 0.83668 0.83800 0.87657 0.89631 Alpha virt. eigenvalues -- 0.89682 0.93353 0.93368 1.03098 1.24123 Alpha virt. eigenvalues -- 1.68206 1.68207 2.12516 2.20526 2.20550 Alpha virt. eigenvalues -- 4.08486 4.29959 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175307 0.373846 0.375000 0.372519 0.221150 2 H 0.373846 0.524384 -0.028225 -0.029610 -0.042831 3 H 0.375000 -0.028225 0.514826 -0.028915 -0.042238 4 H 0.372519 -0.029610 -0.028915 0.534373 -0.043446 5 Cl 0.221150 -0.042831 -0.042238 -0.043446 16.996612 Mulliken atomic charges: 1 1 C -0.517822 2 H 0.202436 3 H 0.209552 4 H 0.195080 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089247 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.315706 2 H -0.009092 3 H -0.002848 4 H -0.015471 5 Cl -0.288296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288296 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.288296 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= -0.0780 Z= 0.0001 Tot= 2.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9402 YY= -19.7528 ZZ= -19.7520 XY= 0.0545 XZ= -0.0002 YZ= 0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2082 YY= -0.6045 ZZ= -0.6037 XY= 0.0545 XZ= -0.0002 YZ= 0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7800 YYY= -0.1292 ZZZ= 0.7594 XYY= -0.9192 XXY= -0.1474 XXZ= 0.0005 XZZ= -0.9206 YZZ= -0.0655 YYZ= -0.7588 XYZ= -0.0330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.8642 YYYY= -27.4090 ZZZZ= -27.4046 XXXY= 0.2060 XXXZ= -0.0008 YYYX= 0.1057 YYYZ= 0.0471 ZZZX= -1.1144 ZZZY= 0.0264 XXYY= -23.9037 XXZZ= -23.9009 YYZZ= -9.1354 XXYZ= 0.0603 YYXZ= 1.1137 ZZXY= 0.0681 N-N= 5.089251544826D+01 E-N=-1.287726421986D+03 KE= 4.982840746554D+02 Exact polarizability: 27.891 -0.036 16.241 0.000 -0.039 16.239 Approx polarizability: 37.735 -0.035 20.742 0.000 -0.047 20.738 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364835 -0.000221837 -0.000000237 2 1 0.000019687 -0.000177921 0.000304042 3 1 0.000113694 -0.000245786 -0.000040003 4 1 -0.000063891 0.000302782 -0.000270015 5 17 0.000295345 0.000342761 0.000006213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364835 RMS 0.000224375 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154304 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= 863086. SCF Done: E(RB+HF-LYP) = -500.108564018 A.U. after 8 cycles Convg = 0.3028D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53529 -10.24580 -9.45167 -7.21589 -7.20563 Alpha occ. eigenvalues -- -7.20562 -0.84858 -0.68045 -0.45276 -0.45197 Alpha occ. eigenvalues -- -0.41238 -0.29655 -0.29640 Alpha virt. eigenvalues -- 0.02616 0.10650 0.14139 0.14438 0.40228 Alpha virt. eigenvalues -- 0.44312 0.46086 0.46100 0.52601 0.52688 Alpha virt. eigenvalues -- 0.55567 0.83668 0.83800 0.87657 0.89630 Alpha virt. eigenvalues -- 0.89682 0.93353 0.93368 1.03098 1.24123 Alpha virt. eigenvalues -- 1.68206 1.68207 2.12516 2.20527 2.20550 Alpha virt. eigenvalues -- 4.08486 4.29959 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175307 0.373825 0.372531 0.375009 0.221150 2 H 0.373825 0.524551 -0.029616 -0.028231 -0.042841 3 H 0.372531 -0.029616 0.534287 -0.028904 -0.043441 4 H 0.375009 -0.028231 -0.028904 0.514744 -0.042233 5 Cl 0.221150 -0.042841 -0.043441 -0.042233 16.996612 Mulliken atomic charges: 1 1 C -0.517822 2 H 0.202313 3 H 0.195142 4 H 0.209614 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089247 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.315706 2 H -0.009199 3 H -0.015415 4 H -0.002795 5 Cl -0.288296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288296 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.288296 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= 0.0780 Z= 0.0001 Tot= 2.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9402 YY= -19.7520 ZZ= -19.7528 XY= -0.0545 XZ= -0.0002 YZ= -0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2082 YY= -0.6037 ZZ= -0.6045 XY= -0.0545 XZ= -0.0002 YZ= -0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7800 YYY= 0.1628 ZZZ= 0.7594 XYY= -0.9206 XXY= 0.1474 XXZ= 0.0005 XZZ= -0.9192 YZZ= 0.0318 YYZ= -0.7588 XYZ= 0.0330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.8642 YYYY= -27.4053 ZZZZ= -27.4074 XXXY= -0.2059 XXXZ= -0.0008 YYYX= -0.1551 YYYZ= -0.0471 ZZZX= -1.1144 ZZZY= -0.0264 XXYY= -23.9010 XXZZ= -23.9035 YYZZ= -9.1358 XXYZ= -0.0603 YYXZ= 1.1137 ZZXY= -0.0188 N-N= 5.089251543045D+01 E-N=-1.287726421936D+03 KE= 4.982840746278D+02 Exact polarizability: 27.891 0.036 16.240 0.000 0.039 16.241 Approx polarizability: 37.735 0.035 20.739 0.000 0.047 20.740 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364834 0.000221772 -0.000000236 2 1 0.000018175 0.000174094 0.000308046 3 1 -0.000062513 -0.000297220 -0.000276901 4 1 0.000113828 0.000244395 -0.000037121 5 17 0.000295345 -0.000343041 0.000006211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364834 RMS 0.000224462 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154271 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= 863086. SCF Done: E(RB+HF-LYP) = -500.108564017 A.U. after 8 cycles Convg = 0.3039D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53529 -10.24580 -9.45167 -7.21589 -7.20563 Alpha occ. eigenvalues -- -7.20562 -0.84858 -0.68045 -0.45275 -0.45197 Alpha occ. eigenvalues -- -0.41238 -0.29655 -0.29640 Alpha virt. eigenvalues -- 0.02616 0.10649 0.14146 0.14432 0.40229 Alpha virt. eigenvalues -- 0.44312 0.46082 0.46104 0.52601 0.52688 Alpha virt. eigenvalues -- 0.55567 0.83666 0.83801 0.87657 0.89631 Alpha virt. eigenvalues -- 0.89682 0.93353 0.93367 1.03098 1.24123 Alpha virt. eigenvalues -- 1.68206 1.68207 2.12516 2.20528 2.20549 Alpha virt. eigenvalues -- 4.08486 4.29959 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175307 0.372308 0.374537 0.374520 0.221150 2 H 0.372308 0.535876 -0.029311 -0.029321 -0.043536 3 H 0.374537 -0.029311 0.518783 -0.028118 -0.042485 4 H 0.374520 -0.029321 -0.028118 0.518926 -0.042494 5 Cl 0.221150 -0.043536 -0.042485 -0.042494 16.996612 Mulliken atomic charges: 1 1 C -0.517821 2 H 0.193985 3 H 0.206595 4 H 0.206488 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089247 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.315707 2 H -0.016472 3 H -0.005422 4 H -0.005516 5 Cl -0.288296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288296 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.288296 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= 0.0000 Z= -0.0781 Tot= 2.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9402 YY= -19.7338 ZZ= -19.7710 XY= 0.0000 XZ= 0.0546 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2082 YY= -0.5854 ZZ= -0.6227 XY= 0.0000 XZ= 0.0546 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7800 YYY= 0.0168 ZZZ= 0.6127 XYY= -0.9532 XXY= 0.0000 XXZ= -0.1476 XZZ= -0.8866 YZZ= -0.0168 YYZ= -0.8077 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.8642 YYYY= -27.3430 ZZZZ= -27.4910 XXXY= 0.0000 XXXZ= 0.2066 YYYX= -0.0247 YYYZ= 0.0006 ZZZX= -0.9830 ZZZY= 0.0011 XXYY= -23.8415 XXZZ= -23.9631 YYZZ= -9.1252 XXYZ= 0.0013 YYXZ= 1.1575 ZZXY= 0.0247 N-N= 5.089251542713D+01 E-N=-1.287726422400D+03 KE= 4.982840749498D+02 Exact polarizability: 27.891 0.000 16.201 -0.036 -0.001 16.280 Approx polarizability: 37.735 0.000 20.693 -0.035 -0.001 20.787 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364845 0.000000203 -0.000232546 2 1 -0.000084940 -0.000003926 0.000413563 3 1 0.000078147 -0.000145561 -0.000266062 4 1 0.000076268 0.000149434 -0.000264539 5 17 0.000295370 -0.000000150 0.000349583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413563 RMS 0.000226733 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. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8925154394 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 50.8925154516 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= 863086. SCF Done: E(RB+HF-LYP) = -500.108564017 A.U. after 8 cycles Convg = 0.3016D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 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= 766849. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 20.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53529 -10.24580 -9.45167 -7.21589 -7.20563 Alpha occ. eigenvalues -- -7.20562 -0.84858 -0.68045 -0.45276 -0.45196 Alpha occ. eigenvalues -- -0.41238 -0.29655 -0.29640 Alpha virt. eigenvalues -- 0.02616 0.10650 0.14133 0.14444 0.40228 Alpha virt. eigenvalues -- 0.44312 0.46091 0.46095 0.52601 0.52688 Alpha virt. eigenvalues -- 0.55567 0.83670 0.83798 0.87657 0.89630 Alpha virt. eigenvalues -- 0.89683 0.93352 0.93368 1.03098 1.24123 Alpha virt. eigenvalues -- 1.68206 1.68207 2.12516 2.20525 2.20552 Alpha virt. eigenvalues -- 4.08486 4.29959 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175307 0.375172 0.373087 0.373107 0.221150 2 H 0.375172 0.513306 -0.028522 -0.028512 -0.042141 3 H 0.373087 -0.028522 0.530210 -0.029717 -0.043192 4 H 0.373107 -0.028512 -0.029717 0.530064 -0.043183 5 Cl 0.221150 -0.042141 -0.043192 -0.043183 16.996612 Mulliken atomic charges: 1 1 C -0.517822 2 H 0.210696 3 H 0.198133 4 H 0.198240 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089247 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.089247 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.315705 2 H -0.001898 3 H -0.012802 4 H -0.012709 5 Cl -0.288296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288296 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.288296 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 132.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0800 Y= 0.0000 Z= 0.0779 Tot= 2.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9402 YY= -19.7706 ZZ= -19.7342 XY= 0.0000 XZ= -0.0543 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2082 YY= -0.6223 ZZ= -0.5859 XY= 0.0000 XZ= -0.0543 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7800 YYY= 0.0168 ZZZ= 0.9047 XYY= -0.8872 XXY= 0.0000 XXZ= 0.1472 XZZ= -0.9526 YZZ= -0.0168 YYZ= -0.7104 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.8641 YYYY= -27.4693 ZZZZ= -27.3232 XXXY= 0.0000 XXXZ= -0.2054 YYYX= -0.0247 YYYZ= -0.0006 ZZZX= -1.2437 ZZZY= -0.0010 XXYY= -23.9621 XXZZ= -23.8425 YYZZ= -9.1459 XXYZ= -0.0013 YYXZ= 1.0706 ZZXY= 0.0247 N-N= 5.089251545157D+01 E-N=-1.287726421535D+03 KE= 4.982840743358D+02 Exact polarizability: 27.891 0.000 16.280 0.036 0.001 16.201 Approx polarizability: 37.735 0.000 20.787 0.034 0.001 20.692 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364826 0.000000195 0.000211159 2 1 0.000119398 0.000000082 0.000222727 3 1 -0.000025307 -0.000382468 -0.000053060 4 1 -0.000024586 0.000382342 -0.000044591 5 17 0.000295321 -0.000000150 -0.000336235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382468 RMS 0.000222161 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= 6.4467990391D-05 Isotropic polarizability= 20.12 Bohr**3. 1 2 3 1 0.278909D+02 2 0.310294D-05 0.162402D+02 3 -0.116729D-03 -0.551219D-05 0.162397D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4597908668D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 1.1287896603D-04 Max difference in off-diagonal hyperpolarizabilities= 9.3856678521D-04 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.244743D+02 K= 2 block: 1 2 1 -0.123135D-03 2 -0.191743D+02 0.462820D+00 K= 3 block: 1 2 3 1 -0.434416D-03 2 -0.534462D-04 -0.208838D+02 3 -0.191728D+02 -0.462751D+00 0.208848D+02 Full mass-weighted force constant matrix: Low frequencies --- -65.2329 -17.5550 -16.8863 -0.0060 -0.0030 0.0042 Low frequencies --- 722.7501 1043.8673 1043.8975 Diagonal vibrational polarizability: 1.8178496 0.1968037 0.1969008 Diagonal vibrational hyperpolarizability: -27.8199245 -0.0654013 -2.9518540 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 -- 722.7501 1043.8670 1043.8973 Red. masses -- 7.3309 1.1682 1.1682 Frc consts -- 2.2562 0.7500 0.7501 IR Inten -- 29.0250 4.2621 4.2627 Raman Activ -- 14.4966 8.1162 8.1140 Depolar (P) -- 0.3190 0.7500 0.7500 Depolar (U) -- 0.4837 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 0.00 0.00 0.00 -0.10 0.06 0.00 0.06 0.10 2 1 0.43 0.00 -0.06 -0.42 0.22 -0.07 -0.62 -0.15 -0.11 3 1 0.43 0.05 0.03 -0.33 0.17 -0.18 0.68 -0.04 -0.16 4 1 0.43 -0.05 0.03 0.75 0.10 -0.08 -0.05 -0.14 -0.23 5 17 -0.25 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.02 4 5 6 A A A Frequencies -- 1413.9377 1510.0314 1510.0906 Red. masses -- 1.1283 1.0559 1.0559 Frc consts -- 1.3291 1.4185 1.4187 IR Inten -- 19.1421 6.0918 6.0902 Raman Activ -- 4.9871 17.1630 17.1577 Depolar (P) -- 0.4941 0.7500 0.7500 Depolar (U) -- 0.6614 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 2 1 0.54 0.00 0.19 0.31 -0.06 0.15 0.02 0.73 0.02 3 1 0.54 -0.17 -0.10 -0.18 0.38 -0.48 0.26 0.11 -0.42 4 1 0.54 0.17 -0.10 -0.14 -0.38 -0.55 -0.28 0.04 0.34 5 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 3099.6091 3198.8320 3199.0745 Red. masses -- 1.0270 1.1094 1.1094 Frc consts -- 5.8135 6.6883 6.6892 IR Inten -- 23.1627 7.4883 7.4960 Raman Activ -- 109.8754 61.1353 61.1343 Depolar (P) -- 0.0080 0.7500 0.7500 Depolar (U) -- 0.0159 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.10 2 1 -0.17 0.00 0.55 0.01 0.02 -0.02 0.24 0.01 -0.78 3 1 -0.17 -0.48 -0.28 -0.21 -0.58 -0.35 -0.11 -0.32 -0.17 4 1 -0.17 0.48 -0.27 0.21 -0.57 0.33 -0.13 0.36 -0.19 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 49.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.52190 138.33418 138.33469 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. Rotational temperatures (Kelvin) 7.51732 0.62612 0.62612 Rotational constants (GHZ): 156.63576 13.04624 13.04619 Zero-point vibrational energy 100139.9 (Joules/Mol) 23.93402 (Kcal/Mol) Vibrational temperatures: 1039.87 1501.89 1501.93 2034.34 2172.60 (Kelvin) 2172.68 4459.64 4602.40 4602.75 Zero-point correction= 0.038141 (Hartree/Particle) Thermal correction to Energy= 0.041156 Thermal correction to Enthalpy= 0.042100 Thermal correction to Gibbs Free Energy= 0.014469 Sum of electronic and zero-point Energies= -500.070394 Sum of electronic and thermal Energies= -500.067379 Sum of electronic and thermal Enthalpies= -500.066435 Sum of electronic and thermal Free Energies= -500.094066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.826 7.657 58.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.651 Rotational 0.889 2.981 20.028 Vibrational 24.048 1.695 0.476 Q Log10(Q) Ln(Q) Total Bot 0.221217D-06 -6.655182 -15.324122 Total V=0 0.773670D+11 10.888556 25.071826 Vib (Bot) 0.299550D-17 -17.523530 -40.349420 Vib (V=0) 0.104763D+01 0.020207 0.046528 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138935D+08 7.142810 16.446928 Rotational 0.531543D+04 3.725539 8.578370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173408 -0.000304763 0.000116295 2 1 -0.000059325 0.000103328 0.000282476 3 1 0.000241269 0.000109050 -0.000154402 4 1 -0.000216482 -0.000151804 -0.000153388 5 17 -0.000138870 0.000244189 -0.000090981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304763 RMS 0.000183491 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000173( 1) -0.000305( 6) 0.000116( 11) 2 H -0.000059( 2) 0.000103( 7) 0.000282( 12) 3 H 0.000241( 3) 0.000109( 8) -0.000154( 13) 4 H -0.000216( 4) -0.000152( 9) -0.000153( 14) 5 Cl -0.000139( 5) 0.000244( 10) -0.000091( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000304763 RMS 0.000183491 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 0.52920 Y1 0.09294 0.41879 Z1 -0.03723 0.06542 0.55583 X2 -0.05082 -0.00503 0.00568 0.04920 Y2 -0.00503 -0.04484 -0.00988 -0.00253 0.05219 Z2 0.00620 -0.01079 -0.33574 -0.00488 0.00845 X3 -0.29951 -0.01180 0.09536 0.00300 -0.00119 Y3 -0.01098 -0.04483 -0.00140 0.00074 0.00127 Z3 0.09486 -0.00110 -0.08703 0.03127 0.00122 X4 -0.12118 -0.11680 -0.04752 0.00153 0.00163 Y4 -0.11763 -0.22309 -0.08278 -0.00031 0.00276 Z4 -0.04752 -0.08219 -0.08710 -0.01701 -0.02627 X5 -0.05770 0.04069 -0.01630 -0.00291 0.00712 Y5 0.04069 -0.10603 0.02864 0.00713 -0.01138 Z5 -0.01631 0.02866 -0.04597 -0.01507 0.02647 Z2 X3 Y3 Z3 X4 Z2 0.35414 X3 -0.00044 0.31623 Y3 -0.00155 0.00706 0.05218 Z3 -0.00805 -0.10061 -0.00522 0.08697 X4 0.00156 -0.01188 -0.02417 -0.01220 0.12717 Y4 -0.00041 -0.00049 0.00276 -0.00017 0.11925 Z4 -0.00806 0.00637 0.01040 0.00535 0.05590 X5 -0.00244 -0.00785 0.02735 -0.01331 0.00436 Y5 0.00429 0.00643 -0.01139 0.00527 0.02009 Z5 -0.00229 -0.00067 -0.00223 0.00275 0.00226 Y4 Z4 X5 Y5 Z5 Y4 0.24117 Z4 0.08392 0.08704 X5 -0.00082 0.00226 0.06410 Y5 -0.02360 0.01414 -0.07434 0.15241 Z5 -0.00056 0.00276 0.02979 -0.05234 0.04276 Eigenvalues --- 0.06544 0.06544 0.11186 0.11186 0.11374 Eigenvalues --- 0.26218 0.54793 0.77122 0.77124 Angle between quadratic step and forces= 18.42 degrees. Linear search not attempted -- first point. TrRot= 0.000049 -0.000080 0.000026 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.00492 0.00017 0.00000 0.00073 0.00078 1.00570 Y1 -1.76566 -0.00030 0.00000 -0.00129 -0.00137 -1.76703 Z1 0.70732 0.00012 0.00000 0.00052 0.00055 0.70787 X2 0.99355 -0.00006 0.00000 -0.00044 -0.00041 0.99315 Y2 -1.74647 0.00010 0.00000 0.00077 0.00069 -1.74578 Z2 2.76661 0.00028 0.00000 0.00119 0.00121 2.76782 X3 2.93957 0.00024 0.00000 0.00093 0.00098 2.94055 Y3 -1.74658 0.00011 0.00000 0.00083 0.00075 -1.74583 Z3 0.00161 -0.00015 0.00000 -0.00083 -0.00080 0.00081 X4 0.00104 -0.00022 0.00000 -0.00118 -0.00114 -0.00010 Y4 -3.41930 -0.00015 0.00000 -0.00038 -0.00046 -3.41976 Z4 0.00097 -0.00015 0.00000 -0.00082 -0.00080 0.00017 X5 -0.58610 -0.00014 0.00000 -0.00027 -0.00022 -0.58632 Y5 1.02978 0.00024 0.00000 0.00047 0.00039 1.03017 Z5 -0.41254 -0.00009 0.00000 -0.00020 -0.00017 -0.41271 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-1.037665D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3Cl1|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Chloromethane (CH3Cl)||0,1|C,0.5 317832223,-0.9343457785,0.3742966303|H,0.5257649449,-0.9241925593,1.46 4025017|H,1.5555530814,-0.9242505546,0.0008530948|H,0.0005491874,-1.80 94139214,0.0005118192|Cl,-0.3101510666,0.5449370295,-0.2183042919||Ver sion=x86-Win32-G03RevB.04|State=1-A|HF=-500.108535|RMSD=2.350e-009|RMS F=1.835e-004|Dipole=0.3822858,-0.671679,0.2690908|DipoleDeriv=0.247233 2,-0.2280858,0.0913704,-0.2280879,0.5181668,-0.1605338,0.0913754,-0.16 05449,0.1817605,0.0620087,0.054699,-0.0238924,0.0547006,-0.0029672,0.0 420419,-0.0244138,0.0429558,-0.0865413,-0.0849169,0.0589275,0.0282385, 0.0580402,-0.0029171,0.0372809,0.0287763,0.0369714,0.0604772,0.0270849 ,-0.0084339,-0.0464874,-0.0075481,-0.1148912,-0.0052868,-0.0464949,-0. 0059043,0.0604463,-0.2514099,0.1228933,-0.049229,0.1228951,-0.3973913, 0.0864978,-0.0492429,0.086522,-0.2161427|Polar=18.7826271,-4.4670321,2 4.0888152,1.7896648,-3.1444313,17.4994378|PolarDeriv=-2.5740675,-0.570 1521,3.1348114,2.3235556,-0.1574229,-0.1722286,0.1937774,3.5696159,-1. 1821568,-0.1574206,2.511835,0.3058196,2.0177337,-0.1573815,2.2059492,0 .2625052,-0.4580133,-3.9510615,0.8181144,-0.35189,-0.5713488,2.0582783 ,-0.2364175,0.3034605,0.1160283,-0.305351,-0.551427,-0.236518,2.339312 6,-0.5349973,0.3375917,-0.2679869,0.6561654,0.8181359,-1.4398127,8.790 9356,8.4215285,-1.4767401,0.4248181,-1.341521,0.1352043,0.5495572,-0.6 11327,2.0987588,-0.5519806,0.0242742,-1.0768617,0.1921585,-1.2454955,0 .1667994,-0.7592665,2.3431142,-0.3156709,-0.7793489,-1.7146419,-2.2725 143,-1.8000634,-1.0763772,-0.1337704,-0.4463156,-0.391477,-1.9105592,- 7.808111,-0.0227408,-1.344173,-0.3748235,-0.7395861,-0.13383,-1.266428 5,-0.9252006,-2.176338,-0.7809959,-4.9509335,4.6712965,-1.1882173,-1.9 639356,0.3924065,-0.2344735,0.6929984,-3.4524645,10.0936754,0.3924051, -2.4301129,0.4118426,-0.3702438,0.3923991,-0.8364197,-2.4985547,4.3898 349,-3.2795294|HyperPolar=31.118404,-11.2426875,-6.0193257,-32.8336508 ,-10.442028,-5.2334707,-4.2345513,4.2474032,-7.4854824,35.3330799|PG=C 01 [X(C1H3Cl1)]|NImag=0||0.52920341,0.09294471,0.41879218,-0.03722670, 0.06542195,0.55583115,-0.05082117,-0.00503190,0.00567976,0.04919971,-0 .00503110,-0.04483730,-0.00987840,-0.00252781,0.05219342,0.00620250,-0 .01078995,-0.33573697,-0.00487662,0.00845243,0.35413631,-0.29950583,-0 .01180054,0.09536197,0.00300437,-0.00119474,-0.00044282,0.31622580,-0. 01097633,-0.04482771,-0.00140221,0.00074282,0.00127008,-0.00154502,0.0 0705727,0.05218145,0.09485824,-0.00109949,-0.08702826,0.03127131,0.001 21798,-0.00804874,-0.10061301,-0.00522256,0.08697198,-0.12117770,-0.11 680241,-0.04751537,0.00152993,0.00162941,0.00155710,-0.01187661,-0.024 16927,-0.01220364,0.12716624,-0.11763034,-0.22309220,-0.08278232,-0.00 031220,0.00275643,-0.00040583,-0.00049135,0.00276354,-0.00016697,0.119 25450,0.24117441,-0.04752111,-0.08219313,-0.08709548,-0.01700861,-0.02 626563,-0.00805905,0.00636833,0.01039937,0.00535452,0.05589735,0.08391 879,0.08704419,-0.05769870,0.04069013,-0.01629965,-0.00291283,0.007124 24,-0.00244016,-0.00784772,0.02734551,-0.01331290,0.00435815,-0.000820 61,0.00226404,0.06410110,0.04069306,-0.10603498,0.02864099,0.00712909, -0.01138264,0.00428837,0.00642936,-0.01138736,0.00527104,0.02008776,-0 .02360219,0.01414060,-0.07433927,0.15240716,-0.01631293,0.02866063,-0. 04597045,-0.01506584,0.02647361,-0.00229155,-0.00067447,-0.00222957,0. 00275050,0.00226456,-0.00056367,0.00275583,0.02978867,-0.05234100,0.04 275567||-0.00017341,0.00030476,-0.00011629,0.00005932,-0.00010333,-0.0 0028248,-0.00024127,-0.00010905,0.00015440,0.00021648,0.00015180,0.000 15339,0.00013887,-0.00024419,0.00009098|||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:22:24 2010.