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= 3184. 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 15-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; --------------------------------- Trichloromethanesulfenyl chloride --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.44889 0.00064 0.03763 Cl -1.37011 -0.00079 2.1003 C 0.32769 0.00014 -0.43141 Cl 0.20043 0.00117 -2.23286 Cl 1.20947 1.4585 0.1255 Cl 1.20821 -1.45953 0.12391 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 16 0 -1.448887 0.000643 0.037626 2 17 0 -1.370111 -0.000794 2.100299 3 6 0 0.327695 0.000145 -0.431408 4 17 0 0.200432 0.001170 -2.232860 5 17 0 1.209466 1.458498 0.125499 6 17 0 1.208214 -1.459530 0.123911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.064177 0.000000 3 C 1.837454 3.048292 0.000000 4 Cl 2.806308 4.609000 1.805942 0.000000 5 Cl 3.033134 3.561402 1.792891 2.950222 0.000000 6 Cl 3.033107 3.561149 1.792860 2.950193 2.918029 6 6 Cl 0.000000 Stoichiometry CCl4S Framework group C1[X(CCl4S)] Deg. of freedom 12 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 16 0 0.831995 1.186792 -0.000255 2 17 0 2.507611 -0.018669 -0.000012 3 6 0 -0.540639 -0.034729 0.000007 4 17 0 -1.971747 1.066797 0.000042 5 17 0 -0.564199 -1.076584 -1.458911 6 17 0 -0.563905 -1.076267 1.459118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6056068 0.9145323 0.8872337 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 1.572242117286 2.242711229367 -0.000481251657 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 1.572242117286 2.242711229367 -0.000481251657 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 1.572242117286 2.242711229367 -0.000481251657 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 1.572242117286 2.242711229367 -0.000481251657 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 1.572242117286 2.242711229367 -0.000481251657 0.6500000000D+00 0.1000000000D+01 Atom Cl2 Shell 6 S 6 bf 20 - 20 4.738697295268 -0.035280064903 -0.000021772130 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl2 Shell 7 SP 6 bf 21 - 24 4.738697295268 -0.035280064903 -0.000021772130 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl2 Shell 8 SP 3 bf 25 - 28 4.738697295268 -0.035280064903 -0.000021772130 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl2 Shell 9 SP 1 bf 29 - 32 4.738697295268 -0.035280064903 -0.000021772130 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 10 D 1 bf 33 - 38 4.738697295268 -0.035280064903 -0.000021772130 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 11 S 6 bf 39 - 39 -1.021659625820 -0.065627913632 0.000013972316 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 C3 Shell 12 SP 3 bf 40 - 43 -1.021659625820 -0.065627913632 0.000013972316 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 C3 Shell 13 SP 1 bf 44 - 47 -1.021659625820 -0.065627913632 0.000013972316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 14 D 1 bf 48 - 53 -1.021659625820 -0.065627913632 0.000013972316 0.8000000000D+00 0.1000000000D+01 Atom Cl4 Shell 15 S 6 bf 54 - 54 -3.726061193165 2.015953246587 0.000079003835 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl4 Shell 16 SP 6 bf 55 - 58 -3.726061193165 2.015953246587 0.000079003835 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl4 Shell 17 SP 3 bf 59 - 62 -3.726061193165 2.015953246587 0.000079003835 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl4 Shell 18 SP 1 bf 63 - 66 -3.726061193165 2.015953246587 0.000079003835 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 19 D 1 bf 67 - 72 -3.726061193165 2.015953246587 0.000079003835 0.7500000000D+00 0.1000000000D+01 Atom Cl5 Shell 20 S 6 bf 73 - 73 -1.066181508029 -2.034448120724 -2.756942462716 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 21 SP 6 bf 74 - 77 -1.066181508029 -2.034448120724 -2.756942462716 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 22 SP 3 bf 78 - 81 -1.066181508029 -2.034448120724 -2.756942462716 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 23 SP 1 bf 82 - 85 -1.066181508029 -2.034448120724 -2.756942462716 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 24 D 1 bf 86 - 91 -1.066181508029 -2.034448120724 -2.756942462716 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 25 S 6 bf 92 - 92 -1.065626130641 -2.033849307317 2.757333242342 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl6 Shell 26 SP 6 bf 93 - 96 -1.065626130641 -2.033849307317 2.757333242342 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl6 Shell 27 SP 3 bf 97 - 100 -1.065626130641 -2.033849307317 2.757333242342 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl6 Shell 28 SP 1 bf 101 - 104 -1.065626130641 -2.033849307317 2.757333242342 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 29 D 1 bf 105 - 110 -1.065626130641 -2.033849307317 2.757333242342 0.7500000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -2277.03558407 A.U. after 14 cycles Convg = 0.8379D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 21 IRICut= 21 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 130 with in-core refinement. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.59530-101.58476-101.58476-101.58207 -88.96717 Alpha occ. eigenvalues -- -10.41589 -9.51197 -9.50152 -9.50151 -9.49905 Alpha occ. eigenvalues -- -8.02660 -7.27675 -7.26647 -7.26645 -7.26586 Alpha occ. eigenvalues -- -7.26516 -7.26412 -7.25510 -7.25510 -7.25485 Alpha occ. eigenvalues -- -7.25485 -7.25292 -7.25180 -5.99367 -5.98847 Alpha occ. eigenvalues -- -5.97841 -0.97309 -0.88923 -0.86506 -0.85716 Alpha occ. eigenvalues -- -0.75228 -0.62238 -0.51226 -0.50053 -0.49605 Alpha occ. eigenvalues -- -0.42349 -0.38909 -0.37192 -0.36876 -0.36388 Alpha occ. eigenvalues -- -0.34134 -0.33813 -0.33497 -0.32583 -0.27441 Alpha virt. eigenvalues -- -0.10197 -0.07339 -0.02662 -0.01523 -0.00590 Alpha virt. eigenvalues -- 0.23046 0.28635 0.30109 0.30771 0.33912 Alpha virt. eigenvalues -- 0.35980 0.36780 0.38036 0.38790 0.39386 Alpha virt. eigenvalues -- 0.40992 0.41023 0.43458 0.44738 0.46589 Alpha virt. eigenvalues -- 0.47297 0.48450 0.48866 0.49688 0.53540 Alpha virt. eigenvalues -- 0.58142 0.58540 0.63398 0.67248 0.67271 Alpha virt. eigenvalues -- 0.70278 0.72603 0.80304 0.81706 0.81734 Alpha virt. eigenvalues -- 0.82700 0.83732 0.84271 0.84580 0.84841 Alpha virt. eigenvalues -- 0.84862 0.86378 0.87023 0.90725 0.91956 Alpha virt. eigenvalues -- 0.94500 1.00020 1.02843 1.02919 1.14017 Alpha virt. eigenvalues -- 1.18210 1.19120 1.23616 1.36745 1.70464 Alpha virt. eigenvalues -- 1.71855 2.03189 2.06118 2.06244 3.78182 Alpha virt. eigenvalues -- 3.98457 4.20408 4.24340 4.24636 4.27551 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.59530-101.58476-101.58476-101.58207 -88.96717 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.99611 2 2S 0.00000 0.00000 0.00000 -0.00001 0.01485 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00001 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 0.00003 0.00005 -0.00004 -0.02422 7 3PX 0.00002 0.00002 0.00003 0.00008 0.00007 8 3PY 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0.00431 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98907 3 2PX 1.98590 4 2PY 1.98803 5 2PZ 1.99275 6 3S 1.48645 7 3PX 0.68541 8 3PY 0.86707 9 3PZ 1.33508 10 4S 0.45462 11 4PX 0.08786 12 4PY 0.22156 13 4PZ 0.59251 14 5XX 0.01805 15 5YY -0.00314 16 5ZZ -0.02653 17 5XY 0.04042 18 5XZ 0.00781 19 5YZ 0.00500 20 2 Cl 1S 1.99866 21 2S 1.98824 22 2PX 1.98941 23 2PY 1.99102 24 2PZ 1.99276 25 3S 1.48439 26 3PX 1.03750 27 3PY 1.18412 28 3PZ 1.34975 29 4S 0.55215 30 4PX 0.40735 31 4PY 0.51892 32 4PZ 0.64135 33 5XX 0.00177 34 5YY -0.01280 35 5ZZ -0.02492 36 5XY 0.01058 37 5XZ 0.00429 38 5YZ 0.00230 39 3 C 1S 1.99239 40 2S 0.70169 41 2PX 0.62164 42 2PY 0.61317 43 2PZ 0.59221 44 3S 0.77549 45 3PX 0.35706 46 3PY 0.33698 47 3PZ 0.35107 48 4XX 0.00088 49 4YY 0.00616 50 4ZZ 0.00706 51 4XY 0.01773 52 4XZ 0.01036 53 4YZ 0.02029 54 4 Cl 1S 1.99866 55 2S 1.98816 56 2PX 1.98950 57 2PY 1.99079 58 2PZ 1.99263 59 3S 1.48383 60 3PX 1.05867 61 3PY 1.17376 62 3PZ 1.34503 63 4S 0.51351 64 4PX 0.35038 65 4PY 0.44172 66 4PZ 0.61041 67 5XX -0.00015 68 5YY -0.01168 69 5ZZ -0.02237 70 5XY 0.01294 71 5XZ 0.00250 72 5YZ 0.00174 73 5 Cl 1S 1.99865 74 2S 1.98806 75 2PX 1.99248 76 2PY 1.99102 77 2PZ 1.98947 78 3S 1.48162 79 3PX 1.33100 80 3PY 1.19683 81 3PZ 1.05300 82 4S 0.51009 83 4PX 0.61260 84 4PY 0.46506 85 4PZ 0.32280 86 5XX -0.02090 87 5YY -0.01306 88 5ZZ 0.00005 89 5XY 0.00184 90 5XZ 0.00254 91 5YZ 0.01306 92 6 Cl 1S 1.99865 93 2S 1.98806 94 2PX 1.99248 95 2PY 1.99102 96 2PZ 1.98947 97 3S 1.48162 98 3PX 1.33100 99 3PY 1.19692 100 3PZ 1.05291 101 4S 0.51009 102 4PX 0.61259 103 4PY 0.46514 104 4PZ 0.32270 105 5XX -0.02090 106 5YY -0.01307 107 5ZZ 0.00006 108 5XY 0.00184 109 5XZ 0.00254 110 5YZ 0.01306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.649189 0.065246 0.199283 -0.047267 -0.069937 -0.069937 2 Cl 0.065246 17.073839 -0.028445 0.003223 0.001480 0.001478 3 C 0.199283 -0.028445 5.650681 0.192483 0.195096 0.195101 4 Cl -0.047267 0.003223 0.192483 16.903078 -0.065755 -0.065757 5 Cl -0.069937 0.001480 0.195096 -0.065755 16.936559 -0.081233 6 Cl -0.069937 0.001478 0.195101 -0.065757 -0.081233 16.936536 Mulliken atomic charges: 1 1 S 0.273422 2 Cl -0.116821 3 C -0.404200 4 Cl 0.079995 5 Cl 0.083790 6 Cl 0.083812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.273422 2 Cl -0.116821 3 C -0.404200 4 Cl 0.079995 5 Cl 0.083790 6 Cl 0.083812 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.227585 2 Cl -0.282583 3 C 1.193970 4 Cl -0.382443 5 Cl -0.378279 6 Cl -0.378249 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.227585 2 Cl -0.282583 3 C 1.193970 4 Cl -0.382443 5 Cl -0.378279 6 Cl -0.378249 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1403.0006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3753 Y= 0.4208 Z= 0.0001 Tot= 0.5639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3499 YY= -67.1822 ZZ= -68.9678 XY= -0.5866 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1833 YY= 0.9844 ZZ= -0.8012 XY= -0.5866 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5326 YYY= -1.8281 ZZZ= 0.0035 XYY= -0.6526 XXY= 1.2570 XXZ= 0.0007 XZZ= -1.8955 YZZ= -7.1611 YYZ= -0.0012 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.2204 YYYY= -430.2069 ZZZZ= -376.8621 XXXY= -23.6420 XXXZ= 0.0013 YYYX= -5.2182 YYYZ= 0.0013 ZZZX= 0.0024 ZZZY= -0.0002 XXYY= -218.2474 XXZZ= -228.2053 YYZZ= -130.1790 XXYZ= -0.0008 YYXZ= 0.0008 ZZXY= 1.1350 N-N= 6.265371177901D+02 E-N=-6.660833871193D+03 KE= 2.269897979538D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.59530 136.90707 2 (A)--O -101.58476 136.90698 3 (A)--O -101.58476 136.90709 4 (A)--O -101.58207 136.90705 5 (A)--O -88.96717 120.97882 6 (A)--O -10.41589 15.89608 7 (A)--O -9.51197 21.54705 8 (A)--O -9.50152 21.54704 9 (A)--O -9.50151 21.54712 10 (A)--O -9.49905 21.54710 11 (A)--O -8.02660 18.50047 12 (A)--O -7.27675 20.53287 13 (A)--O -7.26647 20.53172 14 (A)--O -7.26645 20.53371 15 (A)--O -7.26586 20.55260 16 (A)--O -7.26516 20.55410 17 (A)--O -7.26412 20.53726 18 (A)--O -7.25510 20.55311 19 (A)--O -7.25510 20.55317 20 (A)--O -7.25485 20.55348 21 (A)--O -7.25485 20.55383 22 (A)--O -7.25292 20.55335 23 (A)--O -7.25180 20.55545 24 (A)--O -5.99367 17.50272 25 (A)--O -5.98847 17.51089 26 (A)--O -5.97841 17.52835 27 (A)--O -0.97309 2.23243 28 (A)--O -0.88923 2.82750 29 (A)--O -0.86506 3.06565 30 (A)--O -0.85716 3.08514 31 (A)--O -0.75228 2.84454 32 (A)--O -0.62238 2.72501 33 (A)--O -0.51226 2.11683 34 (A)--O -0.50053 2.06383 35 (A)--O -0.49605 1.93475 36 (A)--O -0.42349 2.26413 37 (A)--O -0.38909 2.05311 38 (A)--O -0.37192 2.32350 39 (A)--O -0.36876 2.34541 40 (A)--O -0.36388 2.40342 41 (A)--O -0.34134 2.53859 42 (A)--O -0.33813 2.53267 43 (A)--O -0.33497 2.36166 44 (A)--O -0.32583 2.62043 45 (A)--O -0.27441 2.31191 46 (A)--V -0.10197 2.79370 47 (A)--V -0.07339 2.74476 48 (A)--V -0.02662 2.21342 49 (A)--V -0.01523 2.25707 50 (A)--V -0.00590 2.08938 51 (A)--V 0.23046 2.02953 52 (A)--V 0.28635 2.27386 53 (A)--V 0.30109 2.27432 54 (A)--V 0.30771 2.34333 55 (A)--V 0.33912 2.46153 56 (A)--V 0.35980 2.47276 57 (A)--V 0.36780 2.29710 58 (A)--V 0.38036 2.58904 59 (A)--V 0.38790 2.59510 60 (A)--V 0.39386 2.75197 61 (A)--V 0.40992 2.81222 62 (A)--V 0.41023 2.08829 63 (A)--V 0.43458 2.18543 64 (A)--V 0.44738 2.53643 65 (A)--V 0.46589 2.32972 66 (A)--V 0.47297 2.26813 67 (A)--V 0.48450 2.44831 68 (A)--V 0.48866 2.57302 69 (A)--V 0.49688 2.62004 70 (A)--V 0.53540 2.43322 71 (A)--V 0.58142 2.56425 72 (A)--V 0.58540 2.54564 73 (A)--V 0.63398 2.55103 74 (A)--V 0.67248 2.37453 75 (A)--V 0.67271 2.43821 76 (A)--V 0.70278 2.36247 77 (A)--V 0.72603 2.86520 78 (A)--V 0.80304 2.62017 79 (A)--V 0.81706 2.60334 80 (A)--V 0.81734 2.63546 81 (A)--V 0.82700 2.63665 82 (A)--V 0.83732 2.64812 83 (A)--V 0.84271 2.64120 84 (A)--V 0.84580 2.63984 85 (A)--V 0.84841 2.69058 86 (A)--V 0.84862 2.67143 87 (A)--V 0.86378 2.73236 88 (A)--V 0.87023 2.73890 89 (A)--V 0.90725 2.73918 90 (A)--V 0.91956 2.68440 91 (A)--V 0.94500 2.83002 92 (A)--V 1.00020 2.97774 93 (A)--V 1.02843 3.08047 94 (A)--V 1.02919 3.08798 95 (A)--V 1.14017 2.87867 96 (A)--V 1.18210 2.86722 97 (A)--V 1.19120 2.96591 98 (A)--V 1.23616 2.99111 99 (A)--V 1.36745 2.75303 100 (A)--V 1.70464 3.13040 101 (A)--V 1.71855 3.18560 102 (A)--V 2.03189 3.88700 103 (A)--V 2.06118 3.90886 104 (A)--V 2.06244 3.92388 105 (A)--V 3.78182 12.51441 106 (A)--V 3.98457 12.16634 107 (A)--V 4.20408 14.90079 108 (A)--V 4.24340 14.87152 109 (A)--V 4.24636 14.80730 110 (A)--V 4.27551 13.54401 Total kinetic energy from orbitals= 2.269897979538D+03 Exact polarizability: 85.009 -7.107 64.443 0.001 -0.001 57.598 Approx polarizability: 132.461 -20.606 106.611 0.004 -0.002 89.034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012882 -0.000000932 0.000019030 2 17 0.000008265 0.000001735 -0.000032553 3 6 0.000036148 0.000003234 0.000095274 4 17 -0.000023520 0.000002379 -0.000044167 5 17 -0.000006512 0.000000087 -0.000020150 6 17 -0.000001499 -0.000006504 -0.000017433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095274 RMS 0.000029213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000013( 1) -0.000001( 7) 0.000019( 13) 2 Cl 0.000008( 2) 0.000002( 8) -0.000033( 14) 3 C 0.000036( 3) 0.000003( 9) 0.000095( 15) 4 Cl -0.000024( 4) 0.000002( 10) -0.000044( 16) 5 Cl -0.000007( 5) 0.000000( 11) -0.000020( 17) 6 Cl -0.000001( 6) -0.000007( 12) -0.000017( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000095274 RMS 0.000029213 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03601506 A.U. after 10 cycles Convg = 0.4395D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59269-101.58609-101.58358-101.58358 -88.96917 Alpha occ. eigenvalues -- -10.41513 -9.50927 -9.50315 -9.50033 -9.50032 Alpha occ. eigenvalues -- -8.02862 -7.27412 -7.26810 -7.26529 -7.26527 Alpha occ. eigenvalues -- -7.26315 -7.26240 -7.25707 -7.25598 -7.25390 Alpha occ. eigenvalues -- -7.25390 -7.25366 -7.25365 -5.99579 -5.99041 Alpha occ. eigenvalues -- -5.98040 -0.97201 -0.89249 -0.86290 -0.85596 Alpha occ. eigenvalues -- -0.75385 -0.62196 -0.51209 -0.49940 -0.49553 Alpha occ. eigenvalues -- -0.42589 -0.39169 -0.37073 -0.36702 -0.36453 Alpha occ. eigenvalues -- -0.33996 -0.33755 -0.33631 -0.32404 -0.27683 Alpha virt. eigenvalues -- -0.10476 -0.07218 -0.02574 -0.01423 -0.00602 Alpha virt. eigenvalues -- 0.22994 0.28622 0.30019 0.30726 0.33848 Alpha virt. eigenvalues -- 0.35774 0.36578 0.38123 0.38834 0.39336 Alpha virt. eigenvalues -- 0.40947 0.41228 0.43512 0.44814 0.46656 Alpha virt. eigenvalues -- 0.47499 0.48165 0.48963 0.49869 0.53490 Alpha virt. eigenvalues -- 0.58038 0.58547 0.63277 0.67039 0.67238 Alpha virt. eigenvalues -- 0.70360 0.72403 0.80393 0.81757 0.81764 Alpha virt. eigenvalues -- 0.82917 0.83561 0.84002 0.84580 0.84902 Alpha virt. eigenvalues -- 0.84965 0.86408 0.87177 0.90525 0.91603 Alpha virt. eigenvalues -- 0.94426 1.00138 1.03036 1.03037 1.13998 Alpha virt. eigenvalues -- 1.18312 1.19290 1.23297 1.36870 1.70554 Alpha virt. eigenvalues -- 1.71938 2.03238 2.06240 2.06336 3.78061 Alpha virt. eigenvalues -- 3.98493 4.19971 4.24463 4.24886 4.27683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.655618 0.058460 0.199837 -0.046081 -0.069934 -0.069934 2 Cl 0.058460 17.095666 -0.028156 0.003258 0.001444 0.001442 3 C 0.199837 -0.028156 5.646260 0.195430 0.195895 0.195898 4 Cl -0.046081 0.003258 0.195430 16.884753 -0.065748 -0.065750 5 Cl -0.069934 0.001444 0.195895 -0.065748 16.933648 -0.080848 6 Cl -0.069934 0.001442 0.195898 -0.065750 -0.080848 16.933628 Mulliken atomic charges: 1 1 S 0.272034 2 Cl -0.132116 3 C -0.405165 4 Cl 0.094138 5 Cl 0.085544 6 Cl 0.085564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.272034 2 Cl -0.132116 3 C -0.405165 4 Cl 0.094138 5 Cl 0.085544 6 Cl 0.085564 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.235183 2 Cl -0.306380 3 C 1.187588 4 Cl -0.367170 5 Cl -0.374623 6 Cl -0.374597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235183 2 Cl -0.306380 3 C 1.187588 4 Cl -0.367170 5 Cl -0.374623 6 Cl -0.374597 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1403.0671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7843 Y= 0.4550 Z= 0.0000 Tot= 0.9067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5389 YY= -67.1172 ZZ= -68.9332 XY= -0.7010 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3425 YY= 1.0792 ZZ= -0.7368 XY= -0.7010 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8839 YYY= -1.7784 ZZZ= 0.0035 XYY= -1.2537 XXY= 1.5983 XXZ= 0.0007 XZZ= -2.2540 YZZ= -7.2134 YYZ= -0.0012 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -919.7392 YYYY= -429.9135 ZZZZ= -376.6269 XXXY= -24.5744 XXXZ= 0.0012 YYYX= -5.7028 YYYZ= 0.0014 ZZZX= 0.0024 ZZZY= -0.0001 XXYY= -217.9640 XXZZ= -228.1496 YYZZ= -130.0552 XXYZ= -0.0007 YYXZ= 0.0008 ZZXY= 1.2074 N-N= 6.265371177901D+02 E-N=-6.660823006025D+03 KE= 2.269896826811D+03 Exact polarizability: 85.272 -7.105 64.412 0.001 -0.001 57.569 Approx polarizability: 133.082 -20.665 106.495 0.004 -0.002 88.983 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001218646 0.000798973 0.000000829 2 17 0.001159530 -0.000672058 -0.000001605 3 6 -0.001674579 -0.000292460 -0.000003386 4 17 0.001202067 -0.000266639 -0.000002435 5 17 0.000266104 0.000219017 0.000121149 6 17 0.000265524 0.000213167 -0.000114551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674579 RMS 0.000690731 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03545668 A.U. after 10 cycles Convg = 0.4363D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59797-101.58595-101.58594-101.57808 -88.96517 Alpha occ. eigenvalues -- -10.41664 -9.51473 -9.50271 -9.50270 -9.49497 Alpha occ. eigenvalues -- -8.02458 -7.27944 -7.26864 -7.26797 -7.26765 Alpha occ. eigenvalues -- -7.26763 -7.26016 -7.25630 -7.25630 -7.25605 Alpha occ. eigenvalues -- -7.25605 -7.24879 -7.24765 -5.99155 -5.98652 Alpha occ. eigenvalues -- -5.97641 -0.97423 -0.88600 -0.86723 -0.85837 Alpha occ. eigenvalues -- -0.75073 -0.62283 -0.51272 -0.50166 -0.49633 Alpha occ. eigenvalues -- -0.42114 -0.38712 -0.37343 -0.37012 -0.36354 Alpha occ. eigenvalues -- -0.34263 -0.33861 -0.33300 -0.32758 -0.27192 Alpha virt. eigenvalues -- -0.09921 -0.07473 -0.02749 -0.01623 -0.00567 Alpha virt. eigenvalues -- 0.23071 0.28648 0.30179 0.30799 0.33960 Alpha virt. eigenvalues -- 0.36142 0.36842 0.37934 0.38925 0.39399 Alpha virt. eigenvalues -- 0.40783 0.41140 0.43405 0.44652 0.46501 Alpha virt. eigenvalues -- 0.47055 0.48768 0.48783 0.49541 0.53605 Alpha virt. eigenvalues -- 0.58250 0.58532 0.63530 0.67303 0.67459 Alpha virt. eigenvalues -- 0.70196 0.72804 0.80204 0.81648 0.81670 Alpha virt. eigenvalues -- 0.82474 0.83732 0.84546 0.84552 0.84717 Alpha virt. eigenvalues -- 0.85021 0.86368 0.86874 0.90927 0.92313 Alpha virt. eigenvalues -- 0.94584 0.99904 1.02653 1.02802 1.14032 Alpha virt. eigenvalues -- 1.18108 1.18948 1.23940 1.36621 1.70374 Alpha virt. eigenvalues -- 1.71772 2.03140 2.05996 2.06151 3.78302 Alpha virt. eigenvalues -- 3.98421 4.20842 4.24217 4.24383 4.27420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.643550 0.071562 0.198517 -0.048393 -0.069964 -0.069964 2 Cl 0.071562 17.052417 -0.028724 0.003190 0.001527 0.001525 3 C 0.198517 -0.028724 5.655790 0.189278 0.194202 0.194208 4 Cl -0.048393 0.003190 0.189278 16.921475 -0.065760 -0.065762 5 Cl -0.069964 0.001527 0.194202 -0.065760 16.939604 -0.081649 6 Cl -0.069964 0.001525 0.194208 -0.065762 -0.081649 16.939578 Mulliken atomic charges: 1 1 S 0.274691 2 Cl -0.101496 3 C -0.403271 4 Cl 0.065972 5 Cl 0.082040 6 Cl 0.082064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.274691 2 Cl -0.101496 3 C -0.403271 4 Cl 0.065972 5 Cl 0.082040 6 Cl 0.082064 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.220350 2 Cl -0.259197 3 C 1.200781 4 Cl -0.397778 5 Cl -0.382095 6 Cl -0.382061 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.220350 2 Cl -0.259197 3 C 1.200781 4 Cl -0.397778 5 Cl -0.382095 6 Cl -0.382061 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1402.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.3867 Z= 0.0001 Tot= 0.3881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1614 YY= -67.2487 ZZ= -69.0030 XY= -0.4728 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0237 YY= 0.8890 ZZ= -0.8653 XY= -0.4728 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8081 YYY= -1.8799 ZZZ= 0.0036 XYY= -0.0525 XXY= 0.9169 XXZ= 0.0007 XZZ= -1.5371 YZZ= -7.1083 YYZ= -0.0012 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.7375 YYYY= -430.5133 ZZZZ= -377.1014 XXXY= -22.7023 XXXZ= 0.0013 YYYX= -4.7350 YYYZ= 0.0012 ZZZX= 0.0024 ZZZY= -0.0003 XXYY= -218.5385 XXZZ= -228.2635 YYZZ= -130.3053 XXYZ= -0.0009 YYXZ= 0.0007 ZZXY= 1.0619 N-N= 6.265371177901D+02 E-N=-6.660843854539D+03 KE= 2.269898926569D+03 Exact polarizability: 84.803 -7.100 64.488 0.001 -0.001 57.640 Approx polarizability: 131.985 -20.545 106.746 0.004 -0.002 89.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001215291 -0.000771760 0.000001020 2 17 -0.001138581 0.000671947 -0.000001830 3 6 0.001813456 0.000117120 -0.000003208 4 17 -0.001290612 0.000376670 -0.000002263 5 17 -0.000299568 -0.000194234 -0.000127512 6 17 -0.000299987 -0.000199744 0.000133793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813456 RMS 0.000715769 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03538629 A.U. after 10 cycles Convg = 0.2942D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59656-101.58323-101.58323-101.58291 -88.96828 Alpha occ. eigenvalues -- -10.41585 -9.51330 -9.49992 -9.49991 -9.49984 Alpha occ. eigenvalues -- -8.02781 -7.27802 -7.26722 -7.26651 -7.26496 Alpha occ. eigenvalues -- -7.26492 -7.26490 -7.25370 -7.25349 -7.25348 Alpha occ. eigenvalues -- -7.25322 -7.25322 -7.25257 -5.99485 -5.98965 Alpha occ. eigenvalues -- -5.97967 -0.97289 -0.89002 -0.86524 -0.85551 Alpha occ. eigenvalues -- -0.75305 -0.62230 -0.51219 -0.49938 -0.49670 Alpha occ. eigenvalues -- -0.42458 -0.38946 -0.37110 -0.36924 -0.36430 Alpha occ. eigenvalues -- -0.34087 -0.33690 -0.33494 -0.32464 -0.27559 Alpha virt. eigenvalues -- -0.10312 -0.07338 -0.02741 -0.01416 -0.00630 Alpha virt. eigenvalues -- 0.23004 0.28457 0.29933 0.30651 0.33847 Alpha virt. eigenvalues -- 0.35955 0.36794 0.38317 0.38696 0.39384 Alpha virt. eigenvalues -- 0.40931 0.41138 0.43491 0.44724 0.46531 Alpha virt. eigenvalues -- 0.47307 0.48362 0.49097 0.49763 0.53515 Alpha virt. eigenvalues -- 0.58203 0.58535 0.63357 0.67155 0.67284 Alpha virt. eigenvalues -- 0.70255 0.72512 0.80271 0.81677 0.81773 Alpha virt. eigenvalues -- 0.82702 0.83725 0.84198 0.84668 0.84951 Alpha virt. eigenvalues -- 0.84988 0.86408 0.87110 0.90612 0.91874 Alpha virt. eigenvalues -- 0.94434 0.99985 1.02878 1.03064 1.14081 Alpha virt. eigenvalues -- 1.18167 1.19180 1.23540 1.36740 1.70479 Alpha virt. eigenvalues -- 1.71872 2.03188 2.06115 2.06297 3.78084 Alpha virt. eigenvalues -- 3.98433 4.20342 4.24519 4.24558 4.27638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.666479 0.066508 0.197396 -0.047655 -0.069999 -0.070000 2 Cl 0.066508 17.066655 -0.028758 0.003244 0.001354 0.001353 3 C 0.197396 -0.028758 5.649075 0.189458 0.198009 0.198012 4 Cl -0.047655 0.003244 0.189458 16.915256 -0.065892 -0.065894 5 Cl -0.069999 0.001354 0.198009 -0.065892 16.924937 -0.080797 6 Cl -0.070000 0.001353 0.198012 -0.065894 -0.080797 16.924918 Mulliken atomic charges: 1 1 S 0.257270 2 Cl -0.110356 3 C -0.403193 4 Cl 0.071482 5 Cl 0.092389 6 Cl 0.092408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.257270 2 Cl -0.110356 3 C -0.403193 4 Cl 0.071482 5 Cl 0.092389 6 Cl 0.092408 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.210258 2 Cl -0.274441 3 C 1.193109 4 Cl -0.394323 5 Cl -0.367314 6 Cl -0.367289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.210258 2 Cl -0.274441 3 C 1.193109 4 Cl -0.394323 5 Cl -0.367314 6 Cl -0.367289 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1402.9704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3411 Y= 0.1112 Z= 0.0001 Tot= 0.3588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3819 YY= -67.2604 ZZ= -68.8170 XY= -0.5387 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2288 YY= 0.8927 ZZ= -0.6639 XY= -0.5387 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8439 YYY= -3.0927 ZZZ= 0.0036 XYY= -0.6920 XXY= 0.4949 XXZ= 0.0007 XZZ= -1.9893 YZZ= -7.6718 YYZ= -0.0013 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.0966 YYYY= -430.8012 ZZZZ= -375.8699 XXXY= -23.4572 XXXZ= 0.0014 YYYX= -4.9342 YYYZ= 0.0017 ZZZX= 0.0025 ZZZY= -0.0001 XXYY= -218.8212 XXZZ= -228.0997 YYZZ= -129.6579 XXYZ= -0.0008 YYXZ= 0.0009 ZZXY= 1.3408 N-N= 6.265371177901D+02 E-N=-6.660832120744D+03 KE= 2.269895758670D+03 Exact polarizability: 85.011 -7.142 64.489 0.001 -0.001 57.604 Approx polarizability: 132.450 -20.717 106.661 0.004 -0.002 89.160 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000578140 -0.000150307 0.000000946 2 17 -0.000207980 0.000395040 -0.000001767 3 6 0.000226407 -0.002461467 -0.000003417 4 17 -0.000703528 0.000749678 -0.000002309 5 17 0.000053801 0.000736524 0.000605502 6 17 0.000053160 0.000730534 -0.000598954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461467 RMS 0.000727647 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03601200 A.U. after 10 cycles Convg = 0.2947D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59406-101.58630-101.58630-101.58125 -88.96609 Alpha occ. eigenvalues -- -10.41593 -9.51065 -9.50313 -9.50312 -9.49827 Alpha occ. eigenvalues -- -8.02542 -7.27550 -7.26802 -7.26801 -7.26452 Alpha occ. eigenvalues -- -7.26381 -7.26330 -7.25673 -7.25672 -7.25649 Alpha occ. eigenvalues -- -7.25649 -7.25216 -7.25106 -5.99251 -5.98731 Alpha occ. eigenvalues -- -5.97717 -0.97333 -0.88847 -0.86487 -0.85883 Alpha occ. eigenvalues -- -0.75153 -0.62249 -0.51232 -0.50170 -0.49541 Alpha occ. eigenvalues -- -0.42244 -0.38878 -0.37298 -0.36836 -0.36335 Alpha occ. eigenvalues -- -0.34180 -0.33937 -0.33485 -0.32690 -0.27322 Alpha virt. eigenvalues -- -0.10085 -0.07349 -0.02587 -0.01631 -0.00540 Alpha virt. eigenvalues -- 0.23070 0.28802 0.30270 0.30880 0.33990 Alpha virt. eigenvalues -- 0.36006 0.36755 0.37752 0.38846 0.39378 Alpha virt. eigenvalues -- 0.40904 0.41125 0.43403 0.44766 0.46638 Alpha virt. eigenvalues -- 0.47299 0.48541 0.48642 0.49621 0.53567 Alpha virt. eigenvalues -- 0.58082 0.58545 0.63442 0.67258 0.67341 Alpha virt. eigenvalues -- 0.70297 0.72694 0.80331 0.81628 0.81788 Alpha virt. eigenvalues -- 0.82683 0.83747 0.84343 0.84469 0.84692 Alpha virt. eigenvalues -- 0.84806 0.86352 0.86941 0.90838 0.92036 Alpha virt. eigenvalues -- 0.94563 1.00050 1.02774 1.02816 1.13951 Alpha virt. eigenvalues -- 1.18253 1.19060 1.23692 1.36751 1.70449 Alpha virt. eigenvalues -- 1.71838 2.03190 2.06121 2.06191 3.78279 Alpha virt. eigenvalues -- 3.98480 4.20472 4.24160 4.24705 4.27472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.632175 0.063905 0.201050 -0.046899 -0.069890 -0.069890 2 Cl 0.063905 17.081057 -0.028125 0.003202 0.001606 0.001604 3 C 0.201050 -0.028125 5.652844 0.195391 0.192051 0.192056 4 Cl -0.046899 0.003202 0.195391 16.891041 -0.065631 -0.065633 5 Cl -0.069890 0.001606 0.192051 -0.065631 16.948334 -0.081678 6 Cl -0.069890 0.001604 0.192056 -0.065633 -0.081678 16.948308 Mulliken atomic charges: 1 1 S 0.289548 2 Cl -0.123249 3 C -0.405267 4 Cl 0.088528 5 Cl 0.075208 6 Cl 0.075233 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.289548 2 Cl -0.123249 3 C -0.405267 4 Cl 0.088528 5 Cl 0.075208 6 Cl 0.075233 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.244767 2 Cl -0.290664 3 C 1.195318 4 Cl -0.370628 5 Cl -0.389413 6 Cl -0.389379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.244767 2 Cl -0.290664 3 C 1.195318 4 Cl -0.370628 5 Cl -0.389413 6 Cl -0.389379 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1403.0329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4094 Y= 0.7303 Z= 0.0000 Tot= 0.8372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3180 YY= -67.1061 ZZ= -69.1192 XY= -0.6348 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1369 YY= 1.0750 ZZ= -0.9381 XY= -0.6348 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2195 YYY= -0.5659 ZZZ= 0.0035 XYY= -0.6132 XXY= 2.0174 XXZ= 0.0007 XZZ= -1.8014 YZZ= -6.6494 YYZ= -0.0012 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.3480 YYYY= -429.6321 ZZZZ= -377.8610 XXXY= -23.8250 XXXZ= 0.0011 YYYX= -5.5047 YYYZ= 0.0010 ZZZX= 0.0023 ZZZY= -0.0003 XXYY= -217.6803 XXZZ= -228.3115 YYZZ= -130.7052 XXYZ= -0.0009 YYXZ= 0.0006 ZZXY= 0.9284 N-N= 6.265371177901D+02 E-N=-6.660834691107D+03 KE= 2.269899976554D+03 Exact polarizability: 85.017 -7.066 64.412 0.001 -0.001 57.605 Approx polarizability: 132.488 -20.491 106.586 0.004 -0.002 88.919 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000529903 0.000195192 0.000000902 2 17 0.000149132 -0.000390280 -0.000001671 3 6 -0.000101866 0.002298816 -0.000003176 4 17 0.000644326 -0.000630177 -0.000002385 5 17 -0.000080662 -0.000734095 -0.000613970 6 17 -0.000081027 -0.000739456 0.000620298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298816 RMS 0.000685613 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03568689 A.U. after 9 cycles Convg = 0.5855D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59530-101.58676-101.58278-101.58208 -88.96718 Alpha occ. eigenvalues -- -10.41589 -9.51197 -9.50361 -9.49944 -9.49905 Alpha occ. eigenvalues -- -8.02661 -7.27675 -7.26848 -7.26587 -7.26516 Alpha occ. eigenvalues -- -7.26446 -7.26413 -7.25723 -7.25698 -7.25299 Alpha occ. eigenvalues -- -7.25292 -7.25274 -7.25181 -5.99368 -5.98848 Alpha occ. eigenvalues -- -5.97842 -0.97311 -0.88924 -0.86529 -0.85693 Alpha occ. eigenvalues -- -0.75228 -0.62240 -0.51235 -0.50045 -0.49605 Alpha occ. eigenvalues -- -0.42351 -0.38912 -0.37211 -0.36870 -0.36388 Alpha occ. eigenvalues -- -0.34175 -0.33805 -0.33463 -0.32568 -0.27441 Alpha virt. eigenvalues -- -0.10197 -0.07344 -0.02664 -0.01525 -0.00582 Alpha virt. eigenvalues -- 0.23038 0.28632 0.30105 0.30773 0.33909 Alpha virt. eigenvalues -- 0.35979 0.36754 0.37992 0.38812 0.39390 Alpha virt. eigenvalues -- 0.40981 0.41071 0.43459 0.44735 0.46593 Alpha virt. eigenvalues -- 0.47287 0.48443 0.48878 0.49701 0.53541 Alpha virt. eigenvalues -- 0.58129 0.58556 0.63399 0.67242 0.67275 Alpha virt. eigenvalues -- 0.70278 0.72603 0.80294 0.81706 0.81734 Alpha virt. eigenvalues -- 0.82694 0.83729 0.84269 0.84572 0.84758 Alpha virt. eigenvalues -- 0.84951 0.86390 0.87029 0.90725 0.91955 Alpha virt. eigenvalues -- 0.94500 1.00018 1.02747 1.03019 1.14017 Alpha virt. eigenvalues -- 1.18205 1.19125 1.23616 1.36746 1.70464 Alpha virt. eigenvalues -- 1.71855 2.03189 2.06112 2.06250 3.78182 Alpha virt. eigenvalues -- 3.98456 4.20407 4.24293 4.24674 4.27560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.649267 0.065219 0.199255 -0.047279 -0.069416 -0.070475 2 Cl 0.065219 17.073855 -0.028442 0.003223 0.001317 0.001645 3 C 0.199255 -0.028442 5.650956 0.192451 0.198715 0.191296 4 Cl -0.047279 0.003223 0.192451 16.903125 -0.065786 -0.065731 5 Cl -0.069416 0.001317 0.198715 -0.065786 16.920578 -0.081245 6 Cl -0.070475 0.001645 0.191296 -0.065731 -0.081245 16.952726 Mulliken atomic charges: 1 1 S 0.273430 2 Cl -0.116817 3 C -0.404231 4 Cl 0.079997 5 Cl 0.095837 6 Cl 0.071785 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.273430 2 Cl -0.116817 3 C -0.404231 4 Cl 0.079997 5 Cl 0.095837 6 Cl 0.071785 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.227587 2 Cl -0.282579 3 C 1.194195 4 Cl -0.382464 5 Cl -0.362981 6 Cl -0.393758 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.227587 2 Cl -0.282579 3 C 1.194195 4 Cl -0.382464 5 Cl -0.362981 6 Cl -0.393758 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1403.0015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3753 Y= 0.4208 Z= -0.2766 Tot= 0.6280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3500 YY= -67.1824 ZZ= -68.9686 XY= -0.5866 XZ= 0.0701 YZ= 0.1487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1830 YY= 0.9846 ZZ= -0.8016 XY= -0.5866 XZ= 0.0701 YZ= 0.1487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5320 YYY= -1.8279 ZZZ= -1.2047 XYY= -0.6524 XXY= 1.2568 XXZ= -0.4836 XZZ= -1.8952 YZZ= -7.1600 YYZ= -0.5188 XYZ= -0.1177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.2216 YYYY= -430.2091 ZZZZ= -376.8712 XXXY= -23.6416 XXXZ= -0.0205 YYYX= -5.2182 YYYZ= 0.4957 ZZZX= 0.5480 ZZZY= 1.1038 XXYY= -218.2482 XXZZ= -228.2064 YYZZ= -130.1821 XXYZ= 0.0183 YYXZ= 0.2144 ZZXY= 1.1344 N-N= 6.265371177901D+02 E-N=-6.660833494796D+03 KE= 2.269897891776D+03 Exact polarizability: 85.013 -7.104 64.448 -0.034 -0.001 57.607 Approx polarizability: 132.466 -20.605 106.617 -0.071 0.105 89.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023778 0.000000320 0.000100027 2 17 -0.000032544 0.000011655 0.000059018 3 6 0.000062405 -0.000076102 -0.002648695 4 17 -0.000026394 0.000046394 0.000229763 5 17 0.000059157 0.000629818 0.001102505 6 17 -0.000086402 -0.000612085 0.001157383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648695 RMS 0.000761340 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. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 626.5371177901 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 626.5371177901 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. SCF Done: E(RB+HF-LYP) = -2277.03568696 A.U. after 9 cycles Convg = 0.5627D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 110 NOA= 45 NOB= 45 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59530-101.58676-101.58279-101.58208 -88.96718 Alpha occ. eigenvalues -- -10.41589 -9.51197 -9.50360 -9.49944 -9.49905 Alpha occ. eigenvalues -- -8.02661 -7.27675 -7.26847 -7.26587 -7.26516 Alpha occ. eigenvalues -- -7.26446 -7.26413 -7.25722 -7.25698 -7.25300 Alpha occ. eigenvalues -- -7.25292 -7.25274 -7.25181 -5.99368 -5.98848 Alpha occ. eigenvalues -- -5.97842 -0.97311 -0.88924 -0.86529 -0.85693 Alpha occ. eigenvalues -- -0.75229 -0.62240 -0.51234 -0.50045 -0.49605 Alpha occ. eigenvalues -- -0.42351 -0.38912 -0.37211 -0.36870 -0.36388 Alpha occ. eigenvalues -- -0.34175 -0.33804 -0.33463 -0.32568 -0.27441 Alpha virt. eigenvalues -- -0.10197 -0.07344 -0.02665 -0.01525 -0.00582 Alpha virt. eigenvalues -- 0.23038 0.28632 0.30105 0.30773 0.33909 Alpha virt. eigenvalues -- 0.35979 0.36754 0.37992 0.38812 0.39390 Alpha virt. eigenvalues -- 0.40981 0.41071 0.43459 0.44735 0.46593 Alpha virt. eigenvalues -- 0.47287 0.48443 0.48878 0.49701 0.53541 Alpha virt. eigenvalues -- 0.58130 0.58556 0.63399 0.67242 0.67274 Alpha virt. eigenvalues -- 0.70278 0.72603 0.80294 0.81706 0.81734 Alpha virt. eigenvalues -- 0.82694 0.83729 0.84269 0.84572 0.84758 Alpha virt. eigenvalues -- 0.84951 0.86390 0.87029 0.90725 0.91955 Alpha virt. eigenvalues -- 0.94499 1.00018 1.02746 1.03021 1.14017 Alpha virt. eigenvalues -- 1.18204 1.19125 1.23616 1.36746 1.70464 Alpha virt. eigenvalues -- 1.71855 2.03189 2.06111 2.06251 3.78182 Alpha virt. eigenvalues -- 3.98456 4.20407 4.24293 4.24674 4.27560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.649274 0.065219 0.199254 -0.047279 -0.070475 -0.069417 2 Cl 0.065219 17.073852 -0.028442 0.003223 0.001646 0.001316 3 C 0.199254 -0.028442 5.650955 0.192451 0.191292 0.198720 4 Cl -0.047279 0.003223 0.192451 16.903124 -0.065729 -0.065788 5 Cl -0.070475 0.001646 0.191292 -0.065729 16.952747 -0.081245 6 Cl -0.069417 0.001316 0.198720 -0.065788 -0.081245 16.920554 Mulliken atomic charges: 1 1 S 0.273423 2 Cl -0.116815 3 C -0.404231 4 Cl 0.079998 5 Cl 0.071764 6 Cl 0.095860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.273423 2 Cl -0.116815 3 C -0.404231 4 Cl 0.079998 5 Cl 0.071764 6 Cl 0.095860 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.227580 2 Cl -0.282577 3 C 1.194197 4 Cl -0.382464 5 Cl -0.393786 6 Cl -0.362950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.227580 2 Cl -0.282577 3 C 1.194197 4 Cl -0.382464 5 Cl -0.393786 6 Cl -0.362950 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1403.0015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3752 Y= 0.4208 Z= 0.2767 Tot= 0.6281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3500 YY= -67.1825 ZZ= -68.9685 XY= -0.5866 XZ= -0.0701 YZ= -0.1497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1830 YY= 0.9845 ZZ= -0.8015 XY= -0.5866 XZ= -0.0701 YZ= -0.1497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5319 YYY= -1.8279 ZZZ= 1.2118 XYY= -0.6523 XXY= 1.2568 XXZ= 0.4850 XZZ= -1.8952 YZZ= -7.1601 YYZ= 0.5164 XYZ= 0.1153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.2212 YYYY= -430.2097 ZZZZ= -376.8703 XXXY= -23.6418 XXXZ= 0.0230 YYYX= -5.2185 YYYZ= -0.4930 ZZZX= -0.5432 ZZZY= -1.1042 XXYY= -218.2483 XXZZ= -228.2065 YYZZ= -130.1823 XXYZ= -0.0199 YYXZ= -0.2128 ZZXY= 1.1342 N-N= 6.265371177901D+02 E-N=-6.660833491509D+03 KE= 2.269897890717D+03 Exact polarizability: 85.013 -7.104 64.448 0.037 0.000 57.607 Approx polarizability: 132.466 -20.605 106.617 0.078 -0.109 89.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023854 0.000000124 -0.000098186 2 17 -0.000032573 0.000011773 -0.000062454 3 6 0.000062672 -0.000075816 0.002642097 4 17 -0.000026392 0.000046384 -0.000234457 5 17 -0.000086058 -0.000606502 -0.001150715 6 17 0.000058497 0.000624037 -0.001096286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642097 RMS 0.000758565 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= 4.6134752125D-04 Isotropic polarizability= 69.02 Bohr**3. 1 2 3 1 0.850202D+02 2 -0.710448D+01 0.644475D+02 3 0.126138D-02 -0.499824D-03 0.576039D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.3748107764D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 9 D= 2.1644877108D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8888508998D-02 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.124093D+03 K= 2 block: 1 2 1 -0.146058D+01 2 -0.201080D+02 0.204667D+02 K= 3 block: 1 2 3 1 -0.222781D-01 2 -0.510905D-02 -0.974596D-02 3 -0.186661D+02 -0.411749D+00 -0.391459D-02 Full mass-weighted force constant matrix: Low frequencies --- -3.4853 -2.2536 -0.0040 -0.0034 0.0023 7.4562 Low frequencies --- 74.8192 120.2089 209.0633 Diagonal vibrational polarizability: 9.0761474 9.3447633 9.5224808 Diagonal vibrational hyperpolarizability: -72.9416816 36.8810805 0.0007758 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 -- 74.8074 120.2059 209.0633 Red. masses -- 33.8741 33.8415 34.4356 Frc consts -- 0.1117 0.2881 0.8868 IR Inten -- 0.0003 0.6783 0.3727 Raman Activ -- 1.9508 2.3806 3.1352 Depolar (P) -- 0.7500 0.3980 0.6899 Depolar (U) -- 0.8571 0.5694 0.8165 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.45 -0.03 -0.18 0.00 0.31 -0.14 0.00 2 17 0.00 0.00 0.63 0.46 0.49 0.00 0.50 -0.04 0.00 3 6 0.00 0.00 -0.15 -0.03 -0.21 0.00 -0.07 0.05 0.00 4 17 0.00 0.00 0.15 0.26 0.22 0.00 -0.40 -0.42 0.00 5 17 -0.39 0.00 -0.16 -0.34 -0.24 0.04 -0.18 0.29 -0.16 6 17 0.39 0.00 -0.16 -0.34 -0.24 -0.03 -0.18 0.29 0.16 4 5 6 A A A Frequencies -- 212.6257 287.4283 302.1318 Red. masses -- 33.9740 31.9945 31.7160 Frc consts -- 0.9050 1.5573 1.7058 IR Inten -- 0.0585 1.2789 0.2609 Raman Activ -- 2.6127 4.6769 6.9597 Depolar (P) -- 0.7500 0.7385 0.7500 Depolar (U) -- 0.8571 0.8496 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.58 0.30 0.26 0.00 0.00 0.00 0.37 2 17 0.00 0.00 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.06 0.32 0.00 0.00 0.00 -0.35 4 17 0.00 0.00 -0.51 -0.39 0.10 0.00 0.00 0.00 0.36 5 17 -0.45 -0.01 0.02 -0.01 -0.18 0.49 0.02 -0.48 -0.28 6 17 0.45 0.01 0.02 -0.01 -0.18 -0.49 -0.02 0.48 -0.28 7 8 9 A A A Frequencies -- 335.1420 442.1846 510.7561 Red. masses -- 31.1699 34.0264 33.0927 Frc consts -- 2.0627 3.9199 5.0864 IR Inten -- 4.5537 8.0437 37.0703 Raman Activ -- 11.0195 16.4570 26.1112 Depolar (P) -- 0.5480 0.0555 0.2806 Depolar (U) -- 0.7080 0.1053 0.4382 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 0.45 0.00 -0.34 -0.41 0.00 0.59 -0.51 0.00 2 17 -0.24 0.03 0.00 0.03 0.02 0.00 -0.48 0.39 0.00 3 6 0.35 0.10 0.00 0.02 -0.06 0.00 -0.02 0.05 0.00 4 17 0.41 -0.47 0.00 0.25 -0.24 0.00 -0.09 0.03 0.00 5 17 -0.27 0.00 0.06 0.01 0.31 0.44 0.02 0.02 0.02 6 17 -0.27 0.00 -0.06 0.01 0.31 -0.44 0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 725.1389 727.8267 773.1817 Red. masses -- 12.9645 13.0824 13.1216 Frc consts -- 4.0165 4.0831 4.6217 IR Inten -- 93.0816 185.2146 127.1895 Raman Activ -- 8.9052 4.9940 2.6523 Depolar (P) -- 0.3796 0.7500 0.2373 Depolar (U) -- 0.5503 0.8571 0.3836 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.00 0.00 0.00 -0.03 -0.12 -0.14 0.00 2 17 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.92 -0.34 0.00 0.00 0.00 0.98 0.34 0.91 0.00 4 17 -0.16 0.09 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 5 17 -0.04 0.03 0.02 0.00 -0.07 -0.13 -0.01 -0.07 -0.05 6 17 -0.04 0.03 -0.01 0.00 0.07 -0.13 -0.01 -0.07 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 183.84748 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1124.024391973.403442034.12163 X 0.99999 0.00394 0.00000 Y -0.00394 0.99999 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07706 0.04389 0.04258 Rotational constants (GHZ): 1.60561 0.91453 0.88723 Zero-point vibrational energy 28234.8 (Joules/Mol) 6.74828 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.63 172.95 300.80 305.92 413.54 (Kelvin) 434.70 482.19 636.20 734.86 1043.31 1047.18 1112.43 Zero-point correction= 0.010754 (Hartree/Particle) Thermal correction to Energy= 0.018165 Thermal correction to Enthalpy= 0.019109 Thermal correction to Gibbs Free Energy= -0.023168 Sum of electronic and zero-point Energies= -2277.024830 Sum of electronic and thermal Energies= -2277.017419 Sum of electronic and thermal Enthalpies= -2277.016475 Sum of electronic and thermal Free Energies= -2277.058752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.399 23.339 88.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.533 Rotational 0.889 2.981 29.891 Vibrational 9.621 17.378 17.556 Vibration 1 0.599 1.966 4.023 Vibration 2 0.609 1.932 3.097 Vibration 3 0.642 1.827 2.052 Vibration 4 0.644 1.822 2.021 Vibration 5 0.685 1.697 1.489 Vibration 6 0.694 1.670 1.405 Vibration 7 0.716 1.605 1.235 Vibration 8 0.802 1.378 0.820 Vibration 9 0.866 1.226 0.632 Q Log10(Q) Ln(Q) Total Bot 0.453487D+11 10.656565 24.537648 Total V=0 0.400945D+16 15.603085 35.927431 Vib (Bot) 0.608685D-03 -3.215607 -7.404209 Vib (Bot) 1 0.275513D+01 0.440141 1.013463 Vib (Bot) 2 0.169998D+01 0.230444 0.530617 Vib (Bot) 3 0.950385D+00 -0.022100 -0.050888 Vib (Bot) 4 0.933124D+00 -0.030061 -0.069217 Vib (Bot) 5 0.666255D+00 -0.176360 -0.406083 Vib (Bot) 6 0.628693D+00 -0.201562 -0.464113 Vib (Bot) 7 0.555741D+00 -0.255127 -0.587452 Vib (Bot) 8 0.390267D+00 -0.408638 -0.940923 Vib (Bot) 9 0.318699D+00 -0.496619 -1.143507 Vib (V=0) 0.538161D+02 1.730913 3.985573 Vib (V=0) 1 0.330013D+01 0.518531 1.193961 Vib (V=0) 2 0.227199D+01 0.356406 0.820654 Vib (V=0) 3 0.157389D+01 0.196973 0.453548 Vib (V=0) 4 0.155864D+01 0.192746 0.443814 Vib (V=0) 5 0.133300D+01 0.124831 0.287435 Vib (V=0) 6 0.130328D+01 0.115037 0.264882 Vib (V=0) 7 0.124756D+01 0.096062 0.221191 Vib (V=0) 8 0.113428D+01 0.054720 0.125996 Vib (V=0) 9 0.109293D+01 0.038593 0.088865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.979810D+08 7.991142 18.400284 Rotational 0.760380D+06 5.881031 13.541574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012882 -0.000000932 0.000019030 2 17 0.000008265 0.000001735 -0.000032553 3 6 0.000036148 0.000003234 0.000095274 4 17 -0.000023520 0.000002379 -0.000044167 5 17 -0.000006512 0.000000087 -0.000020150 6 17 -0.000001499 -0.000006504 -0.000017433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095274 RMS 0.000029213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000013( 1) -0.000001( 7) 0.000019( 13) 2 Cl 0.000008( 2) 0.000002( 8) -0.000033( 14) 3 C 0.000036( 3) 0.000003( 9) 0.000095( 15) 4 Cl -0.000024( 4) 0.000002( 10) -0.000044( 16) 5 Cl -0.000007( 5) 0.000000( 11) -0.000020( 17) 6 Cl -0.000001( 6) -0.000007( 12) -0.000017( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000095274 RMS 0.000029213 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 0.18491 Y1 -0.00007 0.03466 Z1 0.00450 -0.00011 0.19211 X2 -0.02007 0.00002 -0.02173 0.01686 Y2 0.00001 -0.00347 0.00011 -0.00001 0.00332 Z2 -0.00566 0.00010 -0.14650 0.00063 -0.00011 X3 -0.11099 0.00003 0.01451 0.00477 0.00000 Y3 0.00004 -0.02270 -0.00001 -0.00001 -0.00306 Z3 -0.00456 0.00000 -0.02015 0.01405 0.00000 X4 0.00199 -0.00001 0.01453 -0.00276 0.00000 Y4 -0.00001 0.00074 0.00001 0.00000 0.00238 Z4 0.00603 0.00001 -0.02857 0.00434 0.00000 X5 -0.02794 -0.02192 -0.00592 0.00060 0.00037 Y5 -0.01650 -0.00460 -0.00374 0.00066 0.00041 Z5 -0.00016 0.00046 0.00156 0.00136 0.00085 X6 -0.02791 0.02195 -0.00589 0.00060 -0.00037 Y6 0.01652 -0.00463 0.00374 -0.00066 0.00042 Z6 -0.00014 -0.00046 0.00156 0.00136 -0.00085 Z2 X3 Y3 Z3 X4 Z2 0.16101 X3 -0.00347 0.23646 Y3 0.00001 -0.00002 0.21220 Z3 -0.01698 0.00432 -0.00001 0.21464 X4 0.00576 -0.03144 0.00000 0.00563 0.03260 Y4 0.00000 0.00000 -0.02899 0.00004 0.00000 Z4 -0.00144 0.00447 0.00004 -0.10278 0.00633 X5 0.00137 -0.04942 -0.03082 -0.00974 -0.00020 Y5 0.00138 -0.02880 -0.07867 -0.01572 -0.00765 Z5 0.00196 -0.00994 -0.01852 -0.03739 -0.01614 X6 0.00137 -0.04937 0.03081 -0.00970 -0.00019 Y6 -0.00138 0.02880 -0.07878 0.01569 0.00766 Z6 0.00195 -0.00990 0.01849 -0.03735 -0.01612 Y4 Z4 X5 Y5 Z5 Y4 0.03574 Z4 -0.00008 0.17750 X5 -0.00638 -0.01060 0.06974 Y5 -0.00491 -0.01653 0.05554 0.13275 Z5 -0.02178 -0.02238 0.02440 0.03682 0.04986 X6 0.00638 -0.01058 0.00722 -0.00325 0.00048 Y6 -0.00496 0.01656 0.00321 -0.04499 0.00216 Z6 0.02181 -0.02234 0.00048 -0.00222 0.00639 X6 Y6 Z6 X6 0.06965 Y6 -0.05552 0.13295 Z6 0.02432 -0.03676 0.04979 Eigenvalues --- 0.00719 0.01853 0.05688 0.05816 0.09916 Eigenvalues --- 0.10712 0.12904 0.25143 0.29416 0.29998 Eigenvalues --- 0.32378 0.33989 Angle between quadratic step and forces= 55.70 degrees. Linear search not attempted -- first point. TrRot= -0.000019 0.000004 -0.000033 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.73800 -0.00001 0.00000 0.00014 0.00012 -2.73788 Y1 0.00122 0.00000 0.00000 -0.00016 -0.00016 0.00106 Z1 0.07110 0.00002 0.00000 -0.00001 -0.00003 0.07107 X2 -2.58913 0.00001 0.00000 -0.00036 -0.00037 -2.58950 Y2 -0.00150 0.00000 0.00000 0.00023 0.00024 -0.00126 Z2 3.96899 -0.00003 0.00000 -0.00016 -0.00019 3.96880 X3 0.61925 0.00004 0.00000 0.00027 0.00025 0.61950 Y3 0.00027 0.00000 0.00000 -0.00005 -0.00004 0.00023 Z3 -0.81524 0.00010 0.00000 0.00049 0.00046 -0.81479 X4 0.37876 -0.00002 0.00000 -0.00039 -0.00042 0.37834 Y4 0.00221 0.00000 0.00000 0.00009 0.00009 0.00230 Z4 -4.21949 -0.00004 0.00000 0.00006 0.00003 -4.21946 X5 2.28556 -0.00001 0.00000 0.00014 0.00013 2.28569 Y5 2.75616 0.00000 0.00000 -0.00001 0.00000 2.75616 Z5 0.23716 -0.00002 0.00000 0.00000 -0.00004 0.23712 X6 2.28319 0.00000 0.00000 0.00031 0.00030 2.28349 Y6 -2.75811 -0.00001 0.00000 -0.00013 -0.00013 -2.75824 Z6 0.23416 -0.00002 0.00000 -0.00019 -0.00023 0.23392 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.369818D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 16 minutes 48.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 08:57:42 2010.