Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3680. 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 12-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; ------------------------------ Phosgene (Carbonyl dichloride) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.44476 0. -1.47699 C -0.41101 0. 0.28856 Cl 1.23813 0. 0.91998 O -1.37764 -0.00002 0.96723 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 17 0 -0.444762 0.000005 -1.476991 2 6 0 -0.411009 -0.000004 0.288564 3 17 0 1.238125 0.000005 0.919980 4 8 0 -1.377640 -0.000017 0.967225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 C 1.765877 0.000000 3 Cl 2.928750 1.765880 0.000000 4 O 2.616191 1.181083 2.616192 0.000000 Stoichiometry CCl2O Framework group C1[X(CCl2O)] Deg. of freedom 6 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 17 0 1.464375 -0.484688 0.000000 2 6 0 0.000001 0.502193 0.000001 3 17 0 -1.464376 -0.484687 0.000000 4 8 0 0.000001 1.683276 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8029915 3.3697772 2.3534312 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom Cl1 Shell 1 S 6 bf 1 - 1 2.767266774891 -0.915927015460 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 Cl1 Shell 2 SP 6 bf 2 - 5 2.767266774891 -0.915927015460 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 Cl1 Shell 3 SP 3 bf 6 - 9 2.767266774891 -0.915927015460 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 Cl1 Shell 4 SP 1 bf 10 - 13 2.767266774891 -0.915927015460 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl1 Shell 5 D 1 bf 14 - 19 2.767266774891 -0.915927015460 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.000002700500 0.949007085249 0.000002370427 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 C2 Shell 7 SP 3 bf 21 - 24 0.000002700500 0.949007085249 0.000002370427 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 C2 Shell 8 SP 1 bf 25 - 28 0.000002700500 0.949007085249 0.000002370427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.000002700500 0.949007085249 0.000002370427 0.8000000000D+00 0.1000000000D+01 Atom Cl3 Shell 10 S 6 bf 35 - 35 -2.767268743442 -0.915924869811 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 Cl3 Shell 11 SP 6 bf 36 - 39 -2.767268743442 -0.915924869811 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 Cl3 Shell 12 SP 3 bf 40 - 43 -2.767268743442 -0.915924869811 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 Cl3 Shell 13 SP 1 bf 44 - 47 -2.767268743442 -0.915924869811 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl3 Shell 14 D 1 bf 48 - 53 -2.767268743442 -0.915924869811 0.000000000000 0.7500000000D+00 0.1000000000D+01 Atom O4 Shell 15 S 6 bf 54 - 54 0.000002157797 3.180929942263 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 16 SP 3 bf 55 - 58 0.000002157797 3.180929942263 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 17 SP 1 bf 59 - 62 0.000002157797 3.180929942263 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 18 D 1 bf 63 - 68 0.000002157797 3.180929942263 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3409419. 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) = -1033.71437719 A.U. after 14 cycles Convg = 0.2573D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183641. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 8 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 82 with in-core refinement. Isotropic polarizability for W= 0.000000 32.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59026-101.59026 -19.21914 -10.40550 -9.50775 Alpha occ. eigenvalues -- -9.50774 -7.27185 -7.27184 -7.26226 -7.26225 Alpha occ. eigenvalues -- -7.26085 -7.26085 -1.13425 -0.91389 -0.86541 Alpha occ. eigenvalues -- -0.60490 -0.52532 -0.50528 -0.48666 -0.37703 Alpha occ. eigenvalues -- -0.35988 -0.35705 -0.35145 -0.32640 Alpha virt. eigenvalues -- -0.06507 -0.05273 0.06511 0.19610 0.31035 Alpha virt. eigenvalues -- 0.36421 0.39208 0.39611 0.41532 0.41692 Alpha virt. eigenvalues -- 0.45167 0.48656 0.50170 0.64222 0.65242 Alpha virt. eigenvalues -- 0.73882 0.75302 0.80921 0.81874 0.83052 Alpha virt. eigenvalues -- 0.83493 0.86251 0.86620 0.92087 0.98935 Alpha virt. eigenvalues -- 1.03307 1.05689 1.09268 1.11628 1.49784 Alpha virt. eigenvalues -- 1.52741 1.56293 1.70647 1.84645 1.93765 Alpha virt. eigenvalues -- 2.10172 2.26433 2.51709 2.62595 2.91399 Alpha virt. eigenvalues -- 3.81169 3.93727 4.24065 4.29655 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.59026-101.59026 -19.21914 -10.40550 -9.50775 1 1 Cl 1S 0.78267 0.61599 0.00000 -0.00001 -0.20479 2 2S 0.01192 0.00938 0.00001 -0.00003 0.73547 3 2PX -0.00003 -0.00003 -0.00001 -0.00002 -0.00319 4 2PY 0.00002 0.00002 -0.00001 0.00003 0.00207 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01656 -0.01298 0.00001 0.00012 0.05364 7 3PX 0.00002 0.00004 0.00004 -0.00004 -0.00087 8 3PY -0.00001 -0.00001 0.00005 -0.00008 0.00033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00126 0.00090 -0.00045 0.00269 -0.01082 11 4PX -0.00004 0.00004 0.00037 -0.00153 0.00198 12 4PY -0.00001 0.00003 0.00008 0.00070 -0.00065 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00596 0.00464 -0.00007 -0.00018 -0.01167 15 5YY 0.00594 0.00469 0.00007 -0.00033 -0.01173 16 5ZZ 0.00595 0.00468 0.00004 -0.00015 -0.01178 17 5XY 0.00000 0.00000 -0.00002 0.00012 -0.00028 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.99295 0.00000 21 2S 0.00001 0.00011 0.00036 0.04823 0.00001 22 2PX 0.00009 -0.00001 0.00000 0.00000 -0.00072 23 2PY -0.00001 -0.00006 -0.00023 0.00007 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00002 -0.00015 -0.00315 -0.00906 0.00004 26 3PX 0.00006 -0.00001 0.00000 0.00000 0.00142 27 3PY -0.00003 -0.00023 -0.00335 0.00364 0.00002 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 -0.00004 -0.00002 -0.00947 -0.00002 30 4YY 0.00000 -0.00004 -0.00114 -0.00837 -0.00001 31 4ZZ 0.00000 -0.00002 -0.00003 -0.00941 0.00000 32 4XY 0.00007 -0.00001 0.00000 0.00000 0.00060 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 Cl 1S -0.61599 0.78267 0.00000 -0.00001 0.19771 36 2S -0.00938 0.01192 0.00001 -0.00003 -0.71005 37 2PX -0.00002 0.00004 0.00001 0.00002 -0.00308 38 2PY -0.00002 0.00002 -0.00001 0.00003 -0.00200 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01304 -0.01651 0.00001 0.00012 -0.05180 41 3PX 0.00001 -0.00004 -0.00004 0.00004 -0.00085 42 3PY 0.00001 -0.00002 0.00005 -0.00008 -0.00031 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S -0.00101 0.00117 -0.00045 0.00269 0.01053 45 4PX -0.00005 -0.00003 -0.00037 0.00153 0.00197 46 4PY 0.00002 0.00002 0.00008 0.00070 0.00062 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XX -0.00470 0.00591 -0.00007 -0.00018 0.01128 49 5YY -0.00467 0.00595 0.00007 -0.00033 0.01131 50 5ZZ -0.00468 0.00594 0.00004 -0.00015 0.01136 51 5XY 0.00000 0.00000 0.00002 -0.00012 -0.00027 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 O 1S 0.00000 -0.00001 0.99274 -0.00022 0.00000 55 2S -0.00001 -0.00005 0.02570 0.00034 0.00000 56 2PX -0.00001 0.00000 0.00000 0.00000 -0.00016 57 2PY 0.00000 0.00002 -0.00137 -0.00010 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00004 0.00033 0.01443 -0.00269 -0.00001 60 3PX -0.00008 0.00001 0.00000 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0.00000 55 2S -0.00033 0.00000 0.00000 0.00000 0.00000 56 2PX -0.00349 0.00000 0.00000 0.00001 0.00000 57 2PY -0.00235 0.00000 0.00000 0.00001 0.00000 58 2PZ 0.00000 -0.00131 0.00000 0.00000 0.00000 59 3S -0.01001 0.00000 0.00006 -0.00013 -0.00001 60 3PX -0.01355 0.00000 -0.00012 0.00025 -0.00004 61 3PY -0.00854 0.00000 -0.00010 0.00013 0.00001 62 3PZ 0.00000 -0.00732 0.00000 0.00000 0.00000 63 4XX 0.00044 0.00000 0.00000 0.00000 0.00000 64 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00017 0.00000 0.00000 0.00000 0.00000 66 4XY -0.00017 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 68 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 51 52 53 54 55 51 5XY 0.00433 52 5XZ 0.00000 0.00125 53 5YZ 0.00000 0.00000 0.00054 54 4 O 1S 0.00000 0.00000 0.00000 2.07937 55 2S 0.00000 0.00000 0.00000 -0.04334 0.51839 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 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0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.13790 62 3PZ 0.00000 0.22630 63 4XX 0.00000 0.00000 0.00050 64 4YY 0.00000 0.00000 0.00002 0.00363 65 4ZZ 0.00000 0.00000 0.00012 -0.00001 0.00028 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 4XY 0.00216 67 4XZ 0.00000 0.00001 68 4YZ 0.00000 0.00000 0.00242 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98792 3 2PX 1.98956 4 2PY 1.99143 5 2PZ 1.99221 6 3S 1.48241 7 3PX 1.06573 8 3PY 1.23972 9 3PZ 1.29026 10 4S 0.50619 11 4PX 0.32217 12 4PY 0.48733 13 4PZ 0.60481 14 5XX 0.00150 15 5YY -0.01464 16 5ZZ -0.01920 17 5XY 0.01314 18 5XZ 0.00290 19 5YZ 0.00134 20 2 C 1S 1.99197 21 2S 0.72487 22 2PX 0.61885 23 2PY 0.73153 24 2PZ 0.53101 25 3S 0.48293 26 3PX 0.22760 27 3PY 0.13949 28 3PZ 0.30850 29 4XX 0.00773 30 4YY 0.02523 31 4ZZ -0.02997 32 4XY 0.04946 33 4XZ 0.00639 34 4YZ 0.02079 35 3 Cl 1S 1.99865 36 2S 1.98792 37 2PX 1.98956 38 2PY 1.99143 39 2PZ 1.99221 40 3S 1.48241 41 3PX 1.06573 42 3PY 1.23972 43 3PZ 1.29026 44 4S 0.50619 45 4PX 0.32217 46 4PY 0.48733 47 4PZ 0.60481 48 5XX 0.00150 49 5YY -0.01464 50 5ZZ -0.01920 51 5XY 0.01314 52 5XZ 0.00290 53 5YZ 0.00134 54 4 O 1S 1.99263 55 2S 0.92325 56 2PX 1.08841 57 2PY 0.94250 58 2PZ 0.82986 59 3S 0.99562 60 3PX 0.61887 61 3PY 0.37350 62 3PZ 0.50825 63 4XX -0.01180 64 4YY 0.00203 65 4ZZ -0.00740 66 4XY 0.00884 67 4XZ 0.00005 68 4YZ 0.01212 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.867390 0.241040 -0.094621 -0.070369 2 C 0.241040 4.832504 0.241040 0.521784 3 Cl -0.094621 0.241040 16.867393 -0.070369 4 O -0.070369 0.521784 -0.070369 7.895706 Mulliken atomic charges: 1 1 Cl 0.056560 2 C 0.163633 3 Cl 0.056558 4 O -0.276751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.056560 2 C 0.163633 3 Cl 0.056558 4 O -0.276751 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.390822 2 C 1.469165 3 Cl -0.390823 4 O -0.687520 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.390822 2 C 1.469165 3 Cl -0.390823 4 O -0.687520 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.0377 Z= 0.0000 Tot= 1.0377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5060 YY= -37.8480 ZZ= -34.6207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1523 YY= -2.1898 ZZ= 1.0375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.8712 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.4676 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.5912 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9561 YYYY= -174.3075 ZZZZ= -34.8459 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.0204 XXZZ= -65.5437 YYZZ= -32.7690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898734192354D+02 E-N=-2.832278545610D+03 KE= 1.029969570973D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.59026 136.90675 2 (A)--O -101.59026 136.90714 3 (A)--O -19.21914 29.02779 4 (A)--O -10.40550 15.88790 5 (A)--O -9.50775 21.54675 6 (A)--O -9.50774 21.54720 7 (A)--O -7.27185 20.53282 8 (A)--O -7.27184 20.53328 9 (A)--O -7.26226 20.55326 10 (A)--O -7.26225 20.55524 11 (A)--O -7.26085 20.55308 12 (A)--O -7.26085 20.55474 13 (A)--O -1.13425 2.71178 14 (A)--O -0.91389 2.75384 15 (A)--O -0.86541 3.08938 16 (A)--O -0.60490 2.65350 17 (A)--O -0.52532 2.12215 18 (A)--O -0.50528 2.49354 19 (A)--O -0.48666 1.71376 20 (A)--O -0.37703 2.29401 21 (A)--O -0.35988 2.39365 22 (A)--O -0.35705 2.41687 23 (A)--O -0.35145 2.57347 24 (A)--O -0.32640 2.66290 25 (A)--V -0.06507 2.21586 26 (A)--V -0.05273 2.80336 27 (A)--V 0.06511 2.28879 28 (A)--V 0.19610 1.53668 29 (A)--V 0.31035 2.20757 30 (A)--V 0.36421 2.46615 31 (A)--V 0.39208 2.65926 32 (A)--V 0.39611 2.62009 33 (A)--V 0.41532 2.61970 34 (A)--V 0.41692 2.83914 35 (A)--V 0.45167 2.68303 36 (A)--V 0.48656 2.25216 37 (A)--V 0.50170 2.08184 38 (A)--V 0.64222 3.36355 39 (A)--V 0.65242 2.46974 40 (A)--V 0.73882 2.67661 41 (A)--V 0.75302 2.52940 42 (A)--V 0.80921 2.38797 43 (A)--V 0.81874 2.72954 44 (A)--V 0.83052 2.62995 45 (A)--V 0.83493 2.64568 46 (A)--V 0.86251 3.01190 47 (A)--V 0.86620 2.37407 48 (A)--V 0.92087 2.94840 49 (A)--V 0.98935 2.96054 50 (A)--V 1.03307 2.92835 51 (A)--V 1.05689 3.19457 52 (A)--V 1.09268 2.83161 53 (A)--V 1.11628 2.77505 54 (A)--V 1.49784 2.93826 55 (A)--V 1.52741 2.75427 56 (A)--V 1.56293 2.80349 57 (A)--V 1.70647 2.88553 58 (A)--V 1.84645 3.74234 59 (A)--V 1.93765 3.14549 60 (A)--V 2.10172 3.71680 61 (A)--V 2.26433 4.79628 62 (A)--V 2.51709 3.82661 63 (A)--V 2.62595 4.17483 64 (A)--V 2.91399 5.15217 65 (A)--V 3.81169 10.38244 66 (A)--V 3.93727 11.74194 67 (A)--V 4.24065 14.87021 68 (A)--V 4.29655 13.60834 Total kinetic energy from orbitals= 1.029969570973D+03 Exact polarizability: 46.510 0.000 34.901 0.000 0.000 16.720 Approx polarizability: 70.721 0.000 64.061 0.000 0.000 23.942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013564 0.000000082 -0.000025643 2 6 -0.000027730 -0.000000302 0.000020286 3 17 0.000018935 0.000000082 0.000021176 4 8 0.000022359 0.000000138 -0.000015819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027730 RMS 0.000017271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl -0.000014( 1) 0.000000( 5) -0.000026( 9) 2 C -0.000028( 2) 0.000000( 6) 0.000020( 10) 3 Cl 0.000019( 3) 0.000000( 7) 0.000021( 11) 4 O 0.000022( 4) 0.000000( 8) -0.000016( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000027730 RMS 0.000017271 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192354 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71446022 A.U. after 10 cycles Convg = 0.2107D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59215-101.58840 -19.21914 -10.40549 -9.50975 Alpha occ. eigenvalues -- -9.50576 -7.27378 -7.26994 -7.26428 -7.26291 Alpha occ. eigenvalues -- -7.26026 -7.25882 -1.13425 -0.91398 -0.86533 Alpha occ. eigenvalues -- -0.60493 -0.52533 -0.50526 -0.48667 -0.37720 Alpha occ. eigenvalues -- -0.36117 -0.35576 -0.35138 -0.32631 Alpha virt. eigenvalues -- -0.06507 -0.05276 0.06514 0.19608 0.31023 Alpha virt. eigenvalues -- 0.36376 0.39204 0.39590 0.41439 0.41836 Alpha virt. eigenvalues -- 0.45184 0.48664 0.50173 0.64218 0.65246 Alpha virt. eigenvalues -- 0.73881 0.75299 0.80906 0.81831 0.83091 Alpha virt. eigenvalues -- 0.83503 0.86255 0.86623 0.92087 0.98929 Alpha virt. eigenvalues -- 1.03308 1.05694 1.09268 1.11629 1.49784 Alpha virt. eigenvalues -- 1.52741 1.56294 1.70647 1.84645 1.93765 Alpha virt. eigenvalues -- 2.10173 2.26433 2.51709 2.62595 2.91399 Alpha virt. eigenvalues -- 3.81169 3.93726 4.24058 4.29661 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.887276 0.235218 -0.094622 -0.070689 2 C 0.235218 4.832852 0.246606 0.521735 3 Cl -0.094622 0.246606 16.847738 -0.070058 4 O -0.070689 0.521735 -0.070058 7.895755 Mulliken atomic charges: 1 1 Cl 0.042817 2 C 0.163589 3 Cl 0.070336 4 O -0.276743 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.042817 2 C 0.163589 3 Cl 0.070336 4 O -0.276743 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.408525 2 C 1.469264 3 Cl -0.373196 4 O -0.687543 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.408525 2 C 1.469264 3 Cl -0.373196 4 O -0.687543 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2234 Y= -1.0377 Z= 0.0000 Tot= 1.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5065 YY= -37.8482 ZZ= -34.6208 XY= 0.1080 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1520 YY= -2.1896 ZZ= 1.0377 XY= 0.1080 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2011 YYY= -3.8707 ZZZ= 0.0000 XYY= -0.2331 XXY= -3.4666 XXZ= 0.0000 XZZ= -0.1299 YZZ= 1.5911 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9656 YYYY= -174.3081 ZZZZ= -34.8461 XXXY= 0.6495 XXXZ= 0.0000 YYYX= 0.1705 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.0221 XXZZ= -65.5440 YYZZ= -32.7692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0657 N-N= 1.898734192354D+02 E-N=-2.832278280418D+03 KE= 1.029969520292D+03 Exact polarizability: 46.512 -0.007 34.904 0.000 0.000 16.721 Approx polarizability: 70.732 0.131 64.067 0.000 0.000 23.942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001695162 -0.000780018 0.000000080 2 6 -0.004448961 0.000046760 -0.000000301 3 17 0.001580495 0.000760080 0.000000084 4 8 0.001173304 -0.000026822 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448961 RMS 0.001520156 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192354 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71446024 A.U. after 10 cycles Convg = 0.2107D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59215-101.58840 -19.21914 -10.40549 -9.50975 Alpha occ. eigenvalues -- -9.50576 -7.27378 -7.26994 -7.26428 -7.26291 Alpha occ. eigenvalues -- -7.26026 -7.25882 -1.13425 -0.91398 -0.86533 Alpha occ. eigenvalues -- -0.60493 -0.52533 -0.50526 -0.48667 -0.37720 Alpha occ. eigenvalues -- -0.36117 -0.35576 -0.35138 -0.32631 Alpha virt. eigenvalues -- -0.06507 -0.05276 0.06514 0.19608 0.31023 Alpha virt. eigenvalues -- 0.36376 0.39204 0.39590 0.41439 0.41836 Alpha virt. eigenvalues -- 0.45184 0.48664 0.50173 0.64218 0.65246 Alpha virt. eigenvalues -- 0.73881 0.75299 0.80906 0.81831 0.83091 Alpha virt. eigenvalues -- 0.83503 0.86255 0.86623 0.92087 0.98929 Alpha virt. eigenvalues -- 1.03308 1.05694 1.09268 1.11629 1.49784 Alpha virt. eigenvalues -- 1.52741 1.56294 1.70647 1.84645 1.93765 Alpha virt. eigenvalues -- 2.10173 2.26433 2.51709 2.62595 2.91399 Alpha virt. eigenvalues -- 3.81169 3.93726 4.24058 4.29661 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.847736 0.246606 -0.094622 -0.070058 2 C 0.246606 4.832852 0.235218 0.521735 3 Cl -0.094622 0.235218 16.887278 -0.070689 4 O -0.070058 0.521735 -0.070689 7.895755 Mulliken atomic charges: 1 1 Cl 0.070338 2 C 0.163590 3 Cl 0.042815 4 O -0.276743 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.070338 2 C 0.163590 3 Cl 0.042815 4 O -0.276743 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.373195 2 C 1.469264 3 Cl -0.408526 4 O -0.687543 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.373195 2 C 1.469264 3 Cl -0.408526 4 O -0.687543 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2234 Y= -1.0377 Z= 0.0000 Tot= 1.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5065 YY= -37.8482 ZZ= -34.6208 XY= -0.1081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1520 YY= -2.1896 ZZ= 1.0377 XY= -0.1081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2011 YYY= -3.8707 ZZZ= 0.0000 XYY= 0.2331 XXY= -3.4666 XXZ= 0.0000 XZZ= 0.1300 YZZ= 1.5911 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9656 YYYY= -174.3081 ZZZZ= -34.8461 XXXY= -0.6496 XXXZ= 0.0000 YYYX= -0.1706 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.0221 XXZZ= -65.5440 YYZZ= -32.7692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0657 N-N= 1.898734192354D+02 E-N=-2.832278280366D+03 KE= 1.029969520276D+03 Exact polarizability: 46.512 0.007 34.904 0.000 0.000 16.721 Approx polarizability: 70.732 -0.131 64.067 0.000 0.000 23.942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001579922 0.000759776 0.000000084 2 6 0.004447623 0.000046766 -0.000000301 3 17 -0.001694595 -0.000779712 0.000000080 4 8 -0.001173106 -0.000026830 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447623 RMS 0.001519689 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192354 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71521098 A.U. after 9 cycles Convg = 0.2681D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 32.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58973-101.58973 -19.22008 -10.40626 -9.50717 Alpha occ. eigenvalues -- -9.50716 -7.27129 -7.27128 -7.26169 -7.26167 Alpha occ. eigenvalues -- -7.26025 -7.26025 -1.13561 -0.91340 -0.86483 Alpha occ. eigenvalues -- -0.60488 -0.52537 -0.50694 -0.48764 -0.37620 Alpha occ. eigenvalues -- -0.35984 -0.35618 -0.35168 -0.32635 Alpha virt. eigenvalues -- -0.06588 -0.05188 0.06545 0.19546 0.31161 Alpha virt. eigenvalues -- 0.36509 0.39439 0.39719 0.41593 0.41783 Alpha virt. eigenvalues -- 0.45278 0.48812 0.50145 0.64109 0.65232 Alpha virt. eigenvalues -- 0.73665 0.75370 0.80839 0.81906 0.83127 Alpha virt. eigenvalues -- 0.83565 0.86184 0.86521 0.92021 0.98994 Alpha virt. eigenvalues -- 1.03158 1.05704 1.09278 1.11446 1.49669 Alpha virt. eigenvalues -- 1.52622 1.56148 1.70471 1.84559 1.93609 Alpha virt. eigenvalues -- 2.10086 2.26370 2.51546 2.62454 2.91130 Alpha virt. eigenvalues -- 3.80960 3.93703 4.24137 4.29686 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.857085 0.243939 -0.093731 -0.070710 2 C 0.243939 4.834256 0.243939 0.518228 3 Cl -0.093731 0.243939 16.857088 -0.070710 4 O -0.070710 0.518228 -0.070710 7.909663 Mulliken atomic charges: 1 1 Cl 0.063417 2 C 0.159639 3 Cl 0.063415 4 O -0.286471 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.063417 2 C 0.159639 3 Cl 0.063415 4 O -0.286471 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.383801 2 C 1.469825 3 Cl -0.383803 4 O -0.702221 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.383801 2 C 1.469825 3 Cl -0.383803 4 O -0.702221 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.2053 Z= 0.0000 Tot= 1.2053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3795 YY= -37.9321 ZZ= -34.6074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2602 YY= -2.2925 ZZ= 1.0323 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4461 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.7346 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.5145 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.1840 YYYY= -174.9423 ZZZZ= -34.8090 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.8113 XXZZ= -65.4554 YYZZ= -32.7828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898734192354D+02 E-N=-2.832285117785D+03 KE= 1.029969854662D+03 Exact polarizability: 46.503 0.000 34.892 0.000 0.000 16.716 Approx polarizability: 70.848 0.000 63.973 0.000 0.000 23.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000538452 0.000519823 0.000000083 2 6 -0.000000670 -0.003340702 -0.000000301 3 17 0.000539022 0.000520129 0.000000083 4 8 0.000000099 0.002300750 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340702 RMS 0.001210198 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192354 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71366803 A.U. after 9 cycles Convg = 0.2584D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 32.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59081-101.59080 -19.21822 -10.40473 -9.50835 Alpha occ. eigenvalues -- -9.50833 -7.27242 -7.27241 -7.26285 -7.26284 Alpha occ. eigenvalues -- -7.26147 -7.26146 -1.13289 -0.91439 -0.86600 Alpha occ. eigenvalues -- -0.60495 -0.52528 -0.50360 -0.48570 -0.37788 Alpha occ. eigenvalues -- -0.35991 -0.35792 -0.35129 -0.32639 Alpha virt. eigenvalues -- -0.06426 -0.05357 0.06477 0.19670 0.30906 Alpha virt. eigenvalues -- 0.36323 0.38978 0.39501 0.41474 0.41607 Alpha virt. eigenvalues -- 0.45056 0.48500 0.50196 0.64334 0.65252 Alpha virt. eigenvalues -- 0.74091 0.75234 0.81000 0.81838 0.82976 Alpha virt. eigenvalues -- 0.83421 0.86318 0.86731 0.92152 0.98876 Alpha virt. eigenvalues -- 1.03459 1.05672 1.09258 1.11814 1.49899 Alpha virt. eigenvalues -- 1.52860 1.56439 1.70823 1.84730 1.93920 Alpha virt. eigenvalues -- 2.10259 2.26495 2.51872 2.62735 2.91667 Alpha virt. eigenvalues -- 3.81377 3.93750 4.23993 4.29624 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.877784 0.238051 -0.095525 -0.070028 2 C 0.238051 4.831145 0.238051 0.525177 3 Cl -0.095525 0.238051 16.877787 -0.070029 4 O -0.070028 0.525177 -0.070029 7.881888 Mulliken atomic charges: 1 1 Cl 0.049718 2 C 0.167575 3 Cl 0.049715 4 O -0.267008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.049718 2 C 0.167575 3 Cl 0.049715 4 O -0.267008 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.397883 2 C 1.468602 3 Cl -0.397885 4 O -0.672834 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.397883 2 C 1.468602 3 Cl -0.397885 4 O -0.672834 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.8128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8700 Z= 0.0000 Tot= 0.8700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6325 YY= -37.7645 ZZ= -34.6342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0445 YY= -2.0874 ZZ= 1.0428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2960 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.1998 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.6678 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.7314 YYYY= -173.6765 ZZZZ= -34.8831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.2313 XXZZ= -65.6321 YYZZ= -32.7556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898734192354D+02 E-N=-2.832271604466D+03 KE= 1.029969159015D+03 Exact polarizability: 46.516 0.000 34.913 0.000 0.000 16.726 Approx polarizability: 70.601 0.000 64.151 0.000 0.000 23.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000595149 -0.000544243 0.000000081 2 6 -0.000000668 0.003390507 -0.000000301 3 17 -0.000594580 -0.000543940 0.000000081 4 8 0.000000099 -0.002302324 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390507 RMS 0.001228008 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192623 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71440704 A.U. after 8 cycles Convg = 0.6594D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59026-101.59026 -19.21914 -10.40550 -9.50776 Alpha occ. eigenvalues -- -9.50774 -7.27185 -7.27184 -7.26227 -7.26225 Alpha occ. eigenvalues -- -7.26086 -7.26085 -1.13425 -0.91389 -0.86541 Alpha occ. eigenvalues -- -0.60490 -0.52532 -0.50528 -0.48666 -0.37704 Alpha occ. eigenvalues -- -0.35988 -0.35705 -0.35145 -0.32640 Alpha virt. eigenvalues -- -0.06507 -0.05272 0.06511 0.19609 0.31031 Alpha virt. eigenvalues -- 0.36417 0.39203 0.39617 0.41533 0.41691 Alpha virt. eigenvalues -- 0.45170 0.48658 0.50170 0.64222 0.65242 Alpha virt. eigenvalues -- 0.73882 0.75302 0.80921 0.81874 0.83052 Alpha virt. eigenvalues -- 0.83493 0.86250 0.86621 0.92087 0.98935 Alpha virt. eigenvalues -- 1.03307 1.05689 1.09268 1.11628 1.49784 Alpha virt. eigenvalues -- 1.52741 1.56293 1.70647 1.84645 1.93764 Alpha virt. eigenvalues -- 2.10172 2.26432 2.51708 2.62594 2.91398 Alpha virt. eigenvalues -- 3.81169 3.93727 4.24065 4.29655 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.867405 0.241027 -0.094624 -0.070369 2 C 0.241027 4.832564 0.241027 0.521755 3 Cl -0.094624 0.241027 16.867407 -0.070369 4 O -0.070369 0.521755 -0.070369 7.895729 Mulliken atomic charges: 1 1 Cl 0.056561 2 C 0.163627 3 Cl 0.056559 4 O -0.276746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.056561 2 C 0.163627 3 Cl 0.056559 4 O -0.276746 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.390839 2 C 1.469220 3 Cl -0.390841 4 O -0.687540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.390839 2 C 1.469220 3 Cl -0.390841 4 O -0.687540 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.0377 Z= -0.0803 Tot= 1.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5060 YY= -37.8480 ZZ= -34.6209 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1523 YY= -2.1897 ZZ= 1.0374 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.8711 ZZZ= -0.1029 XYY= 0.0000 XXY= -3.4676 XXZ= -0.1457 XZZ= 0.0000 YZZ= 1.5912 YYZ= -0.0795 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9565 YYYY= -174.3075 ZZZZ= -34.8463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0388 ZZZX= 0.0000 ZZZY= 0.0129 XXYY= -81.0205 XXZZ= -65.5440 YYZZ= -32.7691 XXYZ= 0.0504 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898734192623D+02 E-N=-2.832278433471D+03 KE= 1.029969535648D+03 Exact polarizability: 46.508 0.000 34.903 0.000 -0.005 16.721 Approx polarizability: 70.721 0.000 64.061 0.000 -0.011 23.942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000029235 -0.000003824 0.000046307 2 6 -0.000000669 0.000033483 -0.000515785 3 17 -0.000028666 -0.000003519 0.000046311 4 8 0.000000099 -0.000026140 0.000423166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515785 RMS 0.000194272 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. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 189.8734192354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 189.8734192085 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= 3409376. SCF Done: E(RB+HF-LYP) = -1033.71440705 A.U. after 8 cycles Convg = 0.6539D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 68 NOA= 24 NOB= 24 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 3183377. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59026-101.59026 -19.21914 -10.40550 -9.50776 Alpha occ. eigenvalues -- -9.50774 -7.27185 -7.27184 -7.26227 -7.26225 Alpha occ. eigenvalues -- -7.26086 -7.26085 -1.13425 -0.91389 -0.86541 Alpha occ. eigenvalues -- -0.60490 -0.52532 -0.50528 -0.48666 -0.37704 Alpha occ. eigenvalues -- -0.35988 -0.35705 -0.35145 -0.32640 Alpha virt. eigenvalues -- -0.06507 -0.05272 0.06511 0.19609 0.31031 Alpha virt. eigenvalues -- 0.36417 0.39203 0.39617 0.41533 0.41691 Alpha virt. eigenvalues -- 0.45170 0.48658 0.50170 0.64222 0.65242 Alpha virt. eigenvalues -- 0.73882 0.75302 0.80921 0.81874 0.83052 Alpha virt. eigenvalues -- 0.83493 0.86250 0.86621 0.92087 0.98935 Alpha virt. eigenvalues -- 1.03307 1.05689 1.09268 1.11628 1.49784 Alpha virt. eigenvalues -- 1.52741 1.56293 1.70647 1.84645 1.93764 Alpha virt. eigenvalues -- 2.10172 2.26432 2.51708 2.62594 2.91398 Alpha virt. eigenvalues -- 3.81169 3.93727 4.24065 4.29655 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.867405 0.241027 -0.094624 -0.070369 2 C 0.241027 4.832563 0.241027 0.521755 3 Cl -0.094624 0.241027 16.867407 -0.070369 4 O -0.070369 0.521755 -0.070369 7.895729 Mulliken atomic charges: 1 1 Cl 0.056561 2 C 0.163627 3 Cl 0.056559 4 O -0.276746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.056561 2 C 0.163627 3 Cl 0.056559 4 O -0.276746 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.390839 2 C 1.469220 3 Cl -0.390841 4 O -0.687540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.390839 2 C 1.469220 3 Cl -0.390841 4 O -0.687540 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 454.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.0377 Z= 0.0803 Tot= 1.0408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5060 YY= -37.8480 ZZ= -34.6209 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1523 YY= -2.1897 ZZ= 1.0374 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.8711 ZZZ= 0.1028 XYY= 0.0000 XXY= -3.4676 XXZ= 0.1457 XZZ= 0.0000 YZZ= 1.5912 YYZ= 0.0795 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9565 YYYY= -174.3075 ZZZZ= -34.8463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0388 ZZZX= 0.0000 ZZZY= -0.0129 XXYY= -81.0205 XXZZ= -65.5440 YYZZ= -32.7691 XXYZ= -0.0504 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.898734192085D+02 E-N=-2.832278433406D+03 KE= 1.029969535645D+03 Exact polarizability: 46.508 0.000 34.903 0.000 0.005 16.721 Approx polarizability: 70.721 0.000 64.061 0.000 0.011 23.942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000029236 -0.000003824 -0.000046144 2 6 -0.000000669 0.000033486 0.000515183 3 17 -0.000028666 -0.000003519 -0.000046147 4 8 0.000000099 -0.000026143 -0.000422892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515183 RMS 0.000194083 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.1118718439D-07 Isotropic polarizability= 32.71 Bohr**3. 1 2 3 1 0.465103D+02 2 0.115599D-04 0.349028D+02 3 0.000000D+00 0.283546D-05 0.167206D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1240787675D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 6.9675506361D-04 Max difference in off-diagonal hyperpolarizabilities= 2.1261647652D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.472975D-04 K= 2 block: 1 2 1 -0.363720D+01 2 -0.106700D-03 -0.558699D+01 K= 3 block: 1 2 3 1 0.838346D-04 2 0.000000D+00 0.429988D-04 3 0.989121D-05 -0.265877D+01 0.221256D-04 Full mass-weighted force constant matrix: Low frequencies --- -5.6285 -3.0557 -0.0060 -0.0050 -0.0041 9.5732 Low frequencies --- 301.9349 435.6543 559.6222 Diagonal vibrational polarizability: 20.7948845 4.1276679 0.6720706 Diagonal vibrational hyperpolarizability: 0.0016724 5.1709040 0.0000398 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 -- 301.9349 435.6543 559.6222 Red. masses -- 27.7725 20.9721 19.3952 Frc consts -- 1.4917 2.3452 3.5788 IR Inten -- 0.0178 2.5368 18.6744 Raman Activ -- 6.7351 7.1977 15.1543 Depolar (P) -- 0.6017 0.7500 0.1391 Depolar (U) -- 0.7513 0.8571 0.2442 Atom AN X Y Z X Y Z X Y Z 1 17 0.55 0.17 0.00 -0.21 0.30 0.00 -0.26 0.24 0.00 2 6 0.00 -0.41 0.00 0.07 0.00 0.00 0.00 -0.60 0.00 3 17 -0.55 0.17 0.00 -0.21 -0.30 0.00 0.26 0.24 0.00 4 8 0.00 -0.42 0.00 0.86 0.00 0.00 0.00 -0.62 0.00 4 5 6 A A A Frequencies -- 581.0214 829.1046 1902.9009 Red. masses -- 12.7648 12.8403 13.3982 Frc consts -- 2.5389 5.2005 28.5845 IR Inten -- 8.4307 521.9925 338.7705 Raman Activ -- 0.0165 1.3241 12.9206 Depolar (P) -- 0.7500 0.7500 0.5635 Depolar (U) -- 0.8571 0.8571 0.7208 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.09 -0.11 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.94 0.96 0.00 0.00 0.00 0.81 0.00 3 17 0.00 0.00 0.09 -0.11 -0.03 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.32 -0.23 0.00 0.00 0.00 -0.59 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 97.93262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 231.28837 535.56692 766.85530 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) 0.37448 0.16172 0.11295 Rotational constants (GHZ): 7.80299 3.36978 2.35343 Zero-point vibrational energy 27575.3 (Joules/Mol) 6.59067 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 434.42 626.81 805.17 835.96 1192.90 (Kelvin) 2737.85 Zero-point correction= 0.010503 (Hartree/Particle) Thermal correction to Energy= 0.014455 Thermal correction to Enthalpy= 0.015399 Thermal correction to Gibbs Free Energy= -0.017457 Sum of electronic and zero-point Energies= -1033.703874 Sum of electronic and thermal Energies= -1033.699922 Sum of electronic and thermal Enthalpies= -1033.698978 Sum of electronic and thermal Free Energies= -1033.731834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.071 11.836 69.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.656 Rotational 0.889 2.981 26.055 Vibrational 7.293 5.875 3.442 Vibration 1 0.694 1.670 1.406 Vibration 2 0.796 1.393 0.840 Vibration 3 0.915 1.119 0.525 Vibration 4 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.107078D+09 8.029700 18.489067 Total V=0 0.725582D+13 12.860686 29.612825 Vib (Bot) 0.254781D-04 -4.593833 -10.577692 Vib (Bot) 1 0.629173D+00 -0.201230 -0.463350 Vib (Bot) 2 0.398177D+00 -0.399924 -0.920859 Vib (Bot) 3 0.277830D+00 -0.556222 -1.280747 Vib (Bot) 4 0.261998D+00 -0.581703 -1.339420 Vib (V=0) 0.172645D+01 0.237153 0.546066 Vib (V=0) 1 0.130365D+01 0.115162 0.265170 Vib (V=0) 2 0.113918D+01 0.056591 0.130304 Vib (V=0) 3 0.107200D+01 0.030197 0.069530 Vib (V=0) 4 0.106448D+01 0.027139 0.062491 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380931D+08 7.580846 17.455544 Rotational 0.110328D+06 5.042687 11.611216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013564 0.000000082 -0.000025643 2 6 -0.000027730 -0.000000302 0.000020286 3 17 0.000018935 0.000000082 0.000021176 4 8 0.000022359 0.000000138 -0.000015819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027730 RMS 0.000017271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl -0.000014( 1) 0.000000( 5) -0.000026( 9) 2 C -0.000028( 2) 0.000000( 6) 0.000020( 10) 3 Cl 0.000019( 3) 0.000000( 7) 0.000021( 11) 4 O 0.000022( 4) 0.000000( 8) -0.000016( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000027730 RMS 0.000017271 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 0.04281 Y1 0.00000 0.00939 Z1 0.00308 0.00000 0.19173 X2 -0.03837 0.00000 -0.01135 0.75330 Y2 0.00000 -0.03458 0.00000 0.00001 0.12705 Z2 -0.00827 0.00000 -0.10711 -0.34024 -0.00001 X3 -0.00939 0.00000 -0.02481 -0.09291 0.00000 Y3 0.00000 0.00943 0.00000 0.00000 -0.03458 Z3 -0.02788 0.00000 -0.02841 -0.02796 0.00000 X4 0.00495 0.00000 0.03307 -0.62202 -0.00001 Y4 0.00000 0.01576 0.00000 -0.00001 -0.05790 Z4 0.03307 0.00000 -0.05621 0.37955 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.50757 X3 -0.03104 0.17258 Y3 0.00000 0.00000 0.00939 Z3 -0.05257 0.04995 0.00000 0.06196 X4 0.37955 -0.07028 0.00000 0.00590 0.68735 Y4 0.00001 0.00000 0.01576 0.00000 0.00001 Z4 -0.34789 0.00590 0.00000 0.01902 -0.41852 Y4 Z4 Y4 0.02638 Z4 -0.00001 0.38508 Eigenvalues --- 0.09655 0.16459 0.16906 0.28305 0.35914 Eigenvalues --- 1.87238 Angle between quadratic step and forces= 48.62 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000000 0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.84048 -0.00001 0.00000 -0.00013 -0.00014 -0.84062 Y1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z1 -2.79111 -0.00003 0.00000 -0.00013 -0.00012 -2.79123 X2 -0.77670 -0.00003 0.00000 0.00003 0.00002 -0.77667 Y2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z2 0.54531 0.00002 0.00000 -0.00002 -0.00001 0.54529 X3 2.33972 0.00002 0.00000 0.00007 0.00007 2.33978 Y3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z3 1.73851 0.00002 0.00000 0.00017 0.00017 1.73868 X4 -2.60336 0.00002 0.00000 0.00006 0.00005 -2.60331 Y4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Z4 1.82779 -0.00002 0.00000 -0.00004 -0.00004 1.82775 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-5.393715D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1Cl2O1|PCUSER|12-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Phosgene (Carbonyl dichloride)|| 0,1|Cl,-0.4447617568,0.0000047648,-1.4769908066|C,-0.4110094048,-0.000 0036824,0.2885636811|Cl,1.2381250821,0.0000047646,0.9199799423|O,-1.37 76400127,-0.0000165473,0.9672253256||Version=x86-Win32-G03RevB.04|Stat e=1-A|HF=-1033.7143772|RMSD=2.573e-009|RMSF=1.727e-005|Dipole=0.334119 7,0.0000047,-0.2345891|DipoleDeriv=-0.142054,-0.0000004,-0.1012634,0.0 000001,-0.0244635,0.0000037,-0.2087465,0.0000038,-1.0059477,1.97003,0. 0000115,0.2694969,0.000012,0.2727984,-0.0000084,0.2694959,-0.0000081,2 .1646663,-0.8072546,-0.0000037,-0.4489598,-0.0000035,-0.0244655,-0.000 0014,-0.3414777,-0.0000009,-0.3407495,-1.0207214,-0.0000075,0.2807262, -0.0000087,-0.2238694,0.0000061,0.2807283,0.0000053,-0.8179691|Polar=3 8.7353477,0.000144,16.7205617,5.4586935,-0.0001011,42.6777556|PolarDer iv=-2.3024189,0.0000215,-0.0587081,-5.9446184,-0.0000017,0.0653532,-0. 0000018,-1.0028888,0.0000457,0.0000113,-5.8722391,0.0000282,-0.3095951 ,0.0000144,-0.2684568,-3.6606469,0.0000327,-17.5577666,-0.6509385,0.00 00391,0.3867755,-5.3135542,-0.0000428,-0.720761,0.0000384,-1.0048386,- 0.0000012,-0.0000627,0.7054757,-0.0000068,-3.0868002,-0.0000428,-0.271 5494,2.4508609,0.0000082,4.0497629,13.6622137,0.0000273,0.2325547,6.53 4826,0.0000165,2.3832243,0.0000176,5.1825262,0.0000457,0.0000183,2.937 7721,0.0000089,1.1164138,0.0000004,0.1463984,6.4177347,0.0000268,7.056 3242,-10.7088564,-0.0000879,-0.560622,4.7233467,0.0000279,-1.7278165,- 0.0000542,-3.1747988,-0.0000902,0.0000331,2.2289913,-0.0000303,2.27998 15,0.0000279,0.3936077,-5.2079488,-0.0000677,6.4516794|HyperPolar=6.01 15245,0.0000701,2.1760066,0.0001005,-0.0405779,0.0000348,-1.5277637,1. 5378959,0.0000952,-5.2596035|PG=C01 [X(C1Cl2O1)]|NImag=0||0.04280505,0 .00000025,0.00938815,0.00308364,-0.00000096,0.19173336,-0.03837057,0.0 0000003,-0.01134981,0.75329696,0.00000002,-0.03457766,0.00000028,0.000 00760,0.12705290,-0.00826621,0.00000027,-0.10710778,-0.34024151,-0.000 00534,0.50756728,-0.00938608,0.,-0.02480524,-0.09290962,-0.00000026,-0 .03104477,0.17258052,0.,0.00943015,0.,-0.00000025,-0.03457780,-0.00000 012,0.00000099,0.00938830,-0.02788292,0.,-0.02841260,-0.02796109,-0.00 000012,-0.05256648,0.04994769,0.00000009,0.06195561,0.00495160,-0.0000 0028,0.03307141,-0.62201678,-0.00000737,0.37955249,-0.07028482,-0.0000 0074,0.00589633,0.68735000,-0.00000028,0.01575936,0.00000067,-0.000007 38,-0.05789744,0.00000518,-0.00000073,0.01575935,0.00000003,0.00000839 ,0.02637873,0.03306549,0.00000069,-0.05621298,0.37955241,0.00000517,-0 .34789302,0.00590232,0.00000003,0.01902346,-0.41852022,-0.00000589,0.3 8508254||0.00001356,-0.00000008,0.00002564,0.00002773,0.00000030,-0.00 002029,-0.00001894,-0.00000008,-0.00002118,-0.00002236,-0.00000014,0.0 0001582|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 02:31:03 2010.