Entering Gaussian System, Link 0=g03 Input=i0003.gjf Output=i0003.log Initial command: l1.exe .\gxx.inp i0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- Sulfur Hexafluoride ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. -0.00001 F 0.00064 -0.00021 1.60028 F 1.60034 -0.00046 0.00063 F -1.60035 0.00046 -0.00063 F 0.00053 -1.60047 0.00024 F -0.00054 1.60047 -0.00021 F -0.00063 0.00021 -1.60031 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 -0.000003 0.000000 -0.000008 2 9 0 0.000643 -0.000212 1.600284 3 9 0 1.600340 -0.000459 0.000629 4 9 0 -1.600348 0.000460 -0.000628 5 9 0 0.000534 -1.600466 0.000243 6 9 0 -0.000535 1.600467 -0.000206 7 9 0 -0.000627 0.000210 -1.600307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600292 0.000000 3 F 1.600343 2.262283 0.000000 4 F 1.600344 2.264087 3.200688 0.000000 5 F 1.600466 2.262950 2.262609 2.264019 0.000000 6 F 1.600466 2.263569 2.264015 2.262614 3.200932 7 F 1.600298 3.200591 2.264087 2.262317 2.263608 6 7 6 F 0.000000 7 F 2.262994 0.000000 Stoichiometry F6S Framework group C1[X(F6S)] Deg. of freedom 15 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 -0.000007 0.000005 0.000003 2 9 0 0.858460 -0.930276 -0.979052 3 9 0 1.038868 -0.288225 1.182695 4 9 0 -1.038873 0.288225 -1.182701 5 9 0 0.864815 1.269683 -0.448878 6 9 0 -0.864797 -1.269705 0.448855 7 9 0 -0.858461 0.930288 0.979077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5980496 2.5962869 2.5953765 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -0.000013071975 0.000010138633 0.000005051396 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 -0.000013071975 0.000010138633 0.000005051396 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 -0.000013071975 0.000010138633 0.000005051396 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 -0.000013071975 0.000010138633 0.000005051396 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -0.000013071975 0.000010138633 0.000005051396 0.6500000000D+00 0.1000000000D+01 Atom F2 Shell 6 S 6 bf 20 - 20 1.622254291444 -1.757966095342 -1.850140001352 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F2 Shell 7 SP 3 bf 21 - 24 1.622254291444 -1.757966095342 -1.850140001352 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F2 Shell 8 SP 1 bf 25 - 28 1.622254291444 -1.757966095342 -1.850140001352 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 9 D 1 bf 29 - 34 1.622254291444 -1.757966095342 -1.850140001352 0.8000000000D+00 0.1000000000D+01 Atom F3 Shell 10 S 6 bf 35 - 35 1.963176171568 -0.544666078287 2.234969379888 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F3 Shell 11 SP 3 bf 36 - 39 1.963176171568 -0.544666078287 2.234969379888 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F3 Shell 12 SP 1 bf 40 - 43 1.963176171568 -0.544666078287 2.234969379888 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 13 D 1 bf 44 - 49 1.963176171568 -0.544666078287 2.234969379888 0.8000000000D+00 0.1000000000D+01 Atom F4 Shell 14 S 6 bf 50 - 50 -1.963185787633 0.544665761537 -2.234981436452 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F4 Shell 15 SP 3 bf 51 - 54 -1.963185787633 0.544665761537 -2.234981436452 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F4 Shell 16 SP 1 bf 55 - 58 -1.963185787633 0.544665761537 -2.234981436452 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F4 Shell 17 D 1 bf 59 - 64 -1.963185787633 0.544665761537 -2.234981436452 0.8000000000D+00 0.1000000000D+01 Atom F5 Shell 18 S 6 bf 65 - 65 1.634263224670 2.399352467546 -0.848256658754 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F5 Shell 19 SP 3 bf 66 - 69 1.634263224670 2.399352467546 -0.848256658754 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F5 Shell 20 SP 1 bf 70 - 73 1.634263224670 2.399352467546 -0.848256658754 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 21 D 1 bf 74 - 79 1.634263224670 2.399352467546 -0.848256658754 0.8000000000D+00 0.1000000000D+01 Atom F6 Shell 22 S 6 bf 80 - 80 -1.634228984383 -2.399393847072 0.848212786071 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F6 Shell 23 SP 3 bf 81 - 84 -1.634228984383 -2.399393847072 0.848212786071 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F6 Shell 24 SP 1 bf 85 - 88 -1.634228984383 -2.399393847072 0.848212786071 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F6 Shell 25 D 1 bf 89 - 94 -1.634228984383 -2.399393847072 0.848212786071 0.8000000000D+00 0.1000000000D+01 Atom F7 Shell 26 S 6 bf 95 - 95 -1.622255676600 1.757989767380 1.850186950340 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F7 Shell 27 SP 3 bf 96 - 99 -1.622255676600 1.757989767380 1.850186950340 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F7 Shell 28 SP 1 bf 100 - 103 -1.622255676600 1.757989767380 1.850186950340 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F7 Shell 29 D 1 bf 104 - 109 -1.622255676600 1.757989767380 1.850186950340 0.8000000000D+00 0.1000000000D+01 There are 109 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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) 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) (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) = -997.106816421 A.U. after 11 cycles Convg = 0.7530D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 21 vectors were produced by pass 5. 6 vectors were produced by pass 6. 4 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 136 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.34518 -24.76770 -24.76769 -24.76768 -24.76767 Alpha occ. eigenvalues -- -24.76762 -24.76762 -8.33811 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30505 -1.38988 -1.27473 -1.27457 -1.27450 Alpha occ. eigenvalues -- -1.22854 -1.22849 -0.82144 -0.66196 -0.66189 Alpha occ. eigenvalues -- -0.66187 -0.54793 -0.54787 -0.54782 -0.52114 Alpha occ. eigenvalues -- -0.52110 -0.46876 -0.46868 -0.46864 -0.46459 Alpha occ. eigenvalues -- -0.46455 -0.46443 -0.42745 -0.42743 -0.42741 Alpha virt. eigenvalues -- -0.08896 0.09372 0.09385 0.09425 0.27859 Alpha virt. eigenvalues -- 0.32635 0.32639 0.32648 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87331 0.87340 1.05585 1.05588 Alpha virt. eigenvalues -- 1.05633 1.05649 1.05656 1.10753 1.10763 Alpha virt. eigenvalues -- 1.10768 1.12180 1.15018 1.15031 1.15058 Alpha virt. eigenvalues -- 1.36714 1.36716 1.36721 1.38160 1.38163 Alpha virt. eigenvalues -- 1.47397 1.47426 1.47438 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67886 1.78319 1.78357 1.78377 Alpha virt. eigenvalues -- 1.81320 1.81330 1.89947 1.89956 1.91639 Alpha virt. eigenvalues -- 1.95812 1.95842 1.95915 1.96447 1.96499 Alpha virt. eigenvalues -- 1.96521 2.01289 2.01292 2.01299 2.04269 Alpha virt. eigenvalues -- 2.04275 2.04279 2.05101 2.05156 2.05174 Alpha virt. eigenvalues -- 2.30084 2.46968 2.49396 2.49424 2.49448 Alpha virt. eigenvalues -- 3.00856 3.00878 3.93689 3.93697 4.26752 Alpha virt. eigenvalues -- 4.86513 4.86558 4.86623 6.02597 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.34518 -24.76770 -24.76769 -24.76768 -24.76767 1 1 S 1S 0.99614 0.00000 0.00000 0.00000 0.00000 2 2S 0.01497 0.00004 0.00004 0.00004 0.00003 3 2PX 0.00000 0.00006 -0.00007 0.00006 -0.00009 4 2PY 0.00000 -0.00006 0.00007 -0.00002 0.00002 5 2PZ 0.00000 -0.00006 0.00008 0.00007 -0.00010 6 3S -0.02346 -0.00030 -0.00027 -0.00028 -0.00021 7 3PX 0.00000 -0.00017 0.00020 -0.00019 0.00026 8 3PY 0.00000 0.00019 -0.00022 0.00006 -0.00007 9 3PZ 0.00000 0.00020 -0.00023 -0.00021 0.00030 10 4S -0.00073 -0.00195 -0.00171 -0.00182 -0.00134 11 4PX 0.00000 0.00066 -0.00076 0.00074 -0.00099 12 4PY 0.00000 -0.00071 0.00083 -0.00022 0.00027 13 4PZ 0.00000 -0.00074 0.00089 0.00080 -0.00114 14 5XX 0.00858 0.00043 0.00038 0.00053 0.00039 15 5YY 0.00858 0.00046 0.00040 0.00016 0.00012 16 5ZZ 0.00858 0.00051 0.00046 0.00064 0.00047 17 5XY 0.00000 -0.00033 -0.00028 -0.00009 -0.00007 18 5XZ 0.00000 -0.00032 -0.00025 0.00056 0.00040 19 5YZ 0.00000 0.00036 0.00030 -0.00018 -0.00013 20 2 F 1S -0.00007 0.07823 0.98776 -0.05426 -0.03055 21 2S -0.00040 0.00186 0.01888 -0.00125 -0.00074 22 2PX 0.00002 -0.00004 -0.00035 0.00002 0.00001 23 2PY -0.00002 0.00005 0.00038 -0.00002 -0.00001 24 2PZ -0.00002 0.00005 0.00040 -0.00002 -0.00001 25 3S 0.00180 0.00024 0.01738 -0.00001 0.00014 26 3PX -0.00023 0.00011 0.00003 -0.00007 -0.00003 27 3PY 0.00025 -0.00012 -0.00003 0.00007 0.00004 28 3PZ 0.00027 -0.00012 -0.00003 0.00006 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0.00001 0.00000 0.00000 0.00000 99 2PZ -0.00083 -0.00006 -0.00016 0.00000 0.00000 100 3S -0.00282 0.00051 -0.00256 -0.00006 0.00004 101 3PX -0.00265 -0.00073 -0.00505 0.00008 -0.00005 102 3PY 0.00010 0.00034 0.00031 0.00008 0.00000 103 3PZ -0.00590 -0.00029 -0.00060 0.00002 -0.00001 104 4XX 0.00008 -0.00007 0.00016 0.00000 0.00000 105 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 106 4ZZ -0.00002 -0.00004 0.00005 0.00000 0.00000 107 4XY 0.00003 0.00002 0.00007 0.00000 0.00000 108 4XZ 0.00005 -0.00002 0.00002 0.00001 0.00000 109 4YZ 0.00006 0.00003 0.00001 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00122 77 4XY 0.00000 0.00153 78 4XZ 0.00000 0.00000 0.00078 79 4YZ 0.00000 0.00000 0.00000 0.00136 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08507 81 2S 0.00000 0.00000 0.00000 0.00000 -0.05298 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 -0.03760 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00053 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00060 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00049 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00001 -0.00001 -0.00007 -0.00001 0.00000 101 3PX 0.00017 -0.00002 0.00010 -0.00005 0.00000 102 3PY 0.00006 0.00004 0.00004 0.00001 0.00001 103 3PZ -0.00001 -0.00005 0.00006 0.00000 0.00000 104 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.57381 82 2PX 0.00000 0.81068 83 2PY 0.00000 0.00000 0.72851 84 2PZ 0.00000 0.00000 0.00000 0.86281 85 3S 0.43086 0.00000 0.00000 0.00000 0.59941 86 3PX 0.00000 0.27211 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.23790 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.29383 0.00000 89 4XX 0.00623 0.00000 0.00000 0.00000 0.00709 90 4YY 0.00871 0.00000 0.00000 0.00000 0.01095 91 4ZZ 0.00466 0.00000 0.00000 0.00000 0.00467 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00056 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 3S 0.00000 0.00000 -0.00043 -0.00009 -0.00004 101 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00001 102 3PY -0.00031 0.00000 -0.00206 -0.00013 -0.00523 103 3PZ -0.00002 0.00000 -0.00029 -0.00001 0.00037 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 105 4YY 0.00000 0.00000 0.00002 0.00001 -0.00014 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 86 87 88 89 90 86 3PX 0.36856 87 3PY 0.00000 0.31449 88 3PZ 0.00000 0.00000 0.40293 89 4XX 0.00000 0.00000 0.00000 0.00210 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00326 91 4ZZ 0.00000 0.00000 0.00000 0.00017 0.00010 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00031 -0.00002 0.00000 0.00000 97 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 -0.00221 -0.00005 0.00000 0.00001 99 2PZ 0.00000 -0.00021 -0.00002 0.00000 0.00000 100 3S 0.00001 -0.00399 -0.00090 0.00003 -0.00016 101 3PX -0.00026 0.00001 0.00000 0.00000 0.00000 102 3PY -0.00001 -0.01199 -0.00029 -0.00002 0.00029 103 3PZ 0.00000 -0.00174 -0.00022 0.00001 -0.00010 104 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 105 4YY 0.00000 0.00036 0.00018 0.00000 0.00003 106 4ZZ 0.00000 -0.00006 0.00001 0.00000 0.00000 107 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 -0.00007 0.00002 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00122 92 4XY 0.00000 0.00153 93 4XZ 0.00000 0.00000 0.00078 94 4YZ 0.00000 0.00000 0.00000 0.00136 95 7 F 1S 0.00000 0.00000 0.00000 0.00000 2.08508 96 2S 0.00000 0.00000 0.00000 0.00000 -0.05298 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00003 0.00000 0.00000 -0.00001 -0.03761 101 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 102 3PY 0.00008 0.00000 0.00000 0.00016 0.00000 103 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00053 105 4YY 0.00000 0.00000 0.00000 0.00001 -0.00054 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00055 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.57376 97 2PX 0.00000 0.81169 98 2PY 0.00000 0.00000 0.79955 99 2PZ 0.00000 0.00000 0.00000 0.79075 100 3S 0.43092 0.00000 0.00000 0.00000 0.59958 101 3PX 0.00000 0.27252 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.26748 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.26382 0.00000 104 4XX 0.00619 0.00000 0.00000 0.00000 0.00703 105 4YY 0.00655 0.00000 0.00000 0.00000 0.00761 106 4ZZ 0.00682 0.00000 0.00000 0.00000 0.00803 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.36920 102 3PY 0.00000 0.36125 103 3PZ 0.00000 0.00000 0.35547 104 4XX 0.00000 0.00000 0.00000 0.00209 105 4YY 0.00000 0.00000 0.00000 0.00009 0.00229 106 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00006 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 4ZZ 0.00242 107 4XY 0.00000 0.00112 108 4XZ 0.00000 0.00000 0.00118 109 4YZ 0.00000 0.00000 0.00000 0.00122 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.98724 3 2PX 1.98823 4 2PY 1.98823 5 2PZ 1.98824 6 3S 1.30736 7 3PX 0.73737 8 3PY 0.73735 9 3PZ 0.73732 10 4S -0.03145 11 4PX 0.10404 12 4PY 0.10413 13 4PZ 0.10419 14 5XX 0.03611 15 5YY 0.05872 16 5ZZ 0.04969 17 5XY 0.15939 18 5XZ 0.17741 19 5YZ 0.13193 20 2 F 1S 1.99305 21 2S 0.96877 22 2PX 1.11072 23 2PY 1.09652 24 2PZ 1.08623 25 3S 0.93099 26 3PX 0.67912 27 3PY 0.66922 28 3PZ 0.66203 29 4XX 0.01958 30 4YY 0.02122 31 4ZZ 0.02232 32 4XY 0.00400 33 4XZ 0.00432 34 4YZ 0.00453 35 3 F 1S 1.99305 36 2S 0.96881 37 2PX 1.07247 38 2PY 1.18378 39 2PZ 1.03722 40 3S 0.93087 41 3PX 0.65256 42 3PY 0.72996 43 3PZ 0.62787 44 4XX 0.02380 45 4YY 0.01217 46 4ZZ 0.02793 47 4XY 0.00247 48 4XZ 0.00676 49 4YZ 0.00289 50 4 F 1S 1.99305 51 2S 0.96881 52 2PX 1.07248 53 2PY 1.18378 54 2PZ 1.03721 55 3S 0.93087 56 3PX 0.65257 57 3PY 0.72996 58 3PZ 0.62787 59 4XX 0.02380 60 4YY 0.01217 61 4ZZ 0.02793 62 4XY 0.00247 63 4XZ 0.00676 64 4YZ 0.00289 65 5 F 1S 1.99305 66 2S 0.96882 67 2PX 1.10953 68 2PY 1.01333 69 2PZ 1.17060 70 3S 0.93085 71 3PX 0.67832 72 3PY 0.61133 73 3PZ 0.72079 74 4XX 0.01974 75 4YY 0.03079 76 4ZZ 0.01346 77 4XY 0.00603 78 4XZ 0.00232 79 4YZ 0.00372 80 6 F 1S 1.99305 81 2S 0.96882 82 2PX 1.10954 83 2PY 1.01332 84 2PZ 1.17060 85 3S 0.93085 86 3PX 0.67833 87 3PY 0.61133 88 3PZ 0.72080 89 4XX 0.01974 90 4YY 0.03080 91 4ZZ 0.01346 92 4XY 0.00603 93 4XZ 0.00232 94 4YZ 0.00372 95 7 F 1S 1.99305 96 2S 0.96878 97 2PX 1.11073 98 2PY 1.09652 99 2PZ 1.08622 100 3S 0.93099 101 3PX 0.67913 102 3PY 0.66922 103 3PZ 0.66203 104 4XX 0.01958 105 4YY 0.02122 106 4ZZ 0.02232 107 4XY 0.00400 108 4XZ 0.00432 109 4YZ 0.00453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760836 0.267218 0.267244 0.267244 0.267181 0.267180 2 F 0.267218 9.126598 -0.030337 -0.030179 -0.030278 -0.030226 3 F 0.267244 -0.030337 9.126554 -0.000161 -0.030312 -0.030186 4 F 0.267244 -0.030179 -0.000161 9.126548 -0.030185 -0.030311 5 F 0.267181 -0.030278 -0.030312 -0.030185 9.126666 -0.000161 6 F 0.267180 -0.030226 -0.030186 -0.030311 -0.000161 9.126666 7 F 0.267215 -0.000161 -0.030179 -0.030334 -0.030223 -0.030274 7 1 S 0.267215 2 F -0.000161 3 F -0.030179 4 F -0.030334 5 F -0.030223 6 F -0.030274 7 F 9.126586 Mulliken atomic charges: 1 1 S 1.635883 2 F -0.272634 3 F -0.272623 4 F -0.272620 5 F -0.272688 6 F -0.272688 7 F -0.272629 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635883 2 F -0.272634 3 F -0.272623 4 F -0.272620 5 F -0.272688 6 F -0.272688 7 F -0.272629 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106480 2 F -0.517658 3 F -0.517839 4 F -0.517838 5 F -0.517746 6 F -0.517746 7 F -0.517654 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106480 2 F -0.517658 3 F -0.517839 4 F -0.517838 5 F -0.517746 6 F -0.517746 7 F -0.517654 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9329 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4658 YYYY= -170.3599 ZZZZ= -170.2328 XXXY= 0.0033 XXXZ= -0.0266 YYYX= -0.0731 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8692 XXZZ= -56.8812 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685620461D+03 KE= 9.912467199443D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.34518 120.98423 2 (A)--O -24.76770 37.07938 3 (A)--O -24.76769 37.07883 4 (A)--O -24.76768 37.08008 5 (A)--O -24.76767 37.07890 6 (A)--O -24.76762 37.08119 7 (A)--O -24.76762 37.07770 8 (A)--O -8.33811 18.55520 9 (A)--O -6.30505 17.53159 10 (A)--O -6.30505 17.53157 11 (A)--O -6.30505 17.53155 12 (A)--O -1.38988 3.09088 13 (A)--O -1.27473 3.68609 14 (A)--O -1.27457 3.68693 15 (A)--O -1.27450 3.68699 16 (A)--O -1.22854 4.04060 17 (A)--O -1.22849 4.04052 18 (A)--O -0.82144 3.79257 19 (A)--O -0.66196 3.08711 20 (A)--O -0.66189 3.08661 21 (A)--O -0.66187 3.08640 22 (A)--O -0.54793 2.75353 23 (A)--O -0.54787 2.75386 24 (A)--O -0.54782 2.75406 25 (A)--O -0.52114 3.30501 26 (A)--O -0.52110 3.30493 27 (A)--O -0.46876 3.30523 28 (A)--O -0.46868 3.30576 29 (A)--O -0.46864 3.30592 30 (A)--O -0.46459 3.34839 31 (A)--O -0.46455 3.34864 32 (A)--O -0.46443 3.34927 33 (A)--O -0.42745 3.63132 34 (A)--O -0.42743 3.63128 35 (A)--O -0.42741 3.63124 36 (A)--V -0.08896 5.32283 37 (A)--V 0.09372 4.83020 38 (A)--V 0.09385 4.83083 39 (A)--V 0.09425 4.83257 40 (A)--V 0.27859 1.70526 41 (A)--V 0.32635 1.94628 42 (A)--V 0.32639 1.94595 43 (A)--V 0.32648 1.94595 44 (A)--V 0.48225 2.98064 45 (A)--V 0.48226 2.98023 46 (A)--V 0.48227 2.98033 47 (A)--V 0.87331 3.21466 48 (A)--V 0.87340 3.21421 49 (A)--V 1.05585 3.75363 50 (A)--V 1.05588 3.74415 51 (A)--V 1.05633 4.07142 52 (A)--V 1.05649 4.06267 53 (A)--V 1.05656 4.06954 54 (A)--V 1.10753 4.14032 55 (A)--V 1.10763 4.13941 56 (A)--V 1.10768 4.13908 57 (A)--V 1.12180 4.17691 58 (A)--V 1.15018 4.43093 59 (A)--V 1.15031 4.43096 60 (A)--V 1.15058 4.43089 61 (A)--V 1.36714 4.33637 62 (A)--V 1.36716 4.33635 63 (A)--V 1.36721 4.33645 64 (A)--V 1.38160 3.15447 65 (A)--V 1.38163 3.15461 66 (A)--V 1.47397 3.82773 67 (A)--V 1.47426 3.82780 68 (A)--V 1.47438 3.82785 69 (A)--V 1.64255 2.75571 70 (A)--V 1.64275 2.75582 71 (A)--V 1.64317 2.75608 72 (A)--V 1.67886 2.70364 73 (A)--V 1.78319 2.83425 74 (A)--V 1.78357 2.83470 75 (A)--V 1.78377 2.83489 76 (A)--V 1.81320 2.84959 77 (A)--V 1.81330 2.84962 78 (A)--V 1.89947 3.56322 79 (A)--V 1.89956 3.56312 80 (A)--V 1.91639 2.96513 81 (A)--V 1.95812 3.24583 82 (A)--V 1.95842 3.24720 83 (A)--V 1.95915 3.24419 84 (A)--V 1.96447 3.83089 85 (A)--V 1.96499 3.82402 86 (A)--V 1.96521 3.82264 87 (A)--V 2.01289 3.61853 88 (A)--V 2.01292 3.61862 89 (A)--V 2.01299 3.61885 90 (A)--V 2.04269 3.40810 91 (A)--V 2.04275 3.40825 92 (A)--V 2.04279 3.40841 93 (A)--V 2.05101 4.06693 94 (A)--V 2.05156 4.07027 95 (A)--V 2.05174 4.07189 96 (A)--V 2.30084 4.82744 97 (A)--V 2.46968 6.36007 98 (A)--V 2.49396 6.02240 99 (A)--V 2.49424 6.02374 100 (A)--V 2.49448 6.02507 101 (A)--V 3.00856 5.74265 102 (A)--V 3.00878 5.74297 103 (A)--V 3.93689 10.80802 104 (A)--V 3.93697 10.80824 105 (A)--V 4.26752 11.60076 106 (A)--V 4.86513 13.86002 107 (A)--V 4.86558 13.86083 108 (A)--V 4.86623 13.86331 109 (A)--V 6.02597 16.86843 Total kinetic energy from orbitals= 9.912467199443D+02 Exact polarizability: 24.144 0.001 24.127 0.000 -0.001 24.117 Approx polarizability: 35.054 0.001 35.017 0.000 -0.001 34.997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003340 -0.000000044 0.000007032 2 9 -0.000140978 0.000106848 0.000082100 3 9 0.000031235 0.000202708 -0.000232131 4 9 -0.000028469 -0.000202654 0.000226498 5 9 -0.000028923 0.000014728 -0.000072578 6 9 0.000027035 -0.000015291 0.000062149 7 9 0.000136760 -0.000106294 -0.000073070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232131 RMS 0.000114166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000003( 1) 0.000000( 8) 0.000007( 15) 2 F -0.000141( 2) 0.000107( 9) 0.000082( 16) 3 F 0.000031( 3) 0.000203( 10) -0.000232( 17) 4 F -0.000028( 4) -0.000203( 11) 0.000226( 18) 5 F -0.000029( 5) 0.000015( 12) -0.000073( 19) 6 F 0.000027( 6) -0.000015( 13) 0.000062( 20) 7 F 0.000137( 7) -0.000106( 14) -0.000073( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000232131 RMS 0.000114166 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859597 A.U. after 8 cycles Convg = 0.5010D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76929 -24.76903 -24.76896 -24.76637 Alpha occ. eigenvalues -- -24.76628 -24.76607 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27473 -1.27462 -1.27455 Alpha occ. eigenvalues -- -1.22849 -1.22844 -0.82146 -0.66195 -0.66191 Alpha occ. eigenvalues -- -0.66189 -0.54797 -0.54791 -0.54785 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46873 -0.46870 -0.46866 -0.46458 Alpha occ. eigenvalues -- -0.46455 -0.46450 -0.42738 -0.42737 -0.42734 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09385 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32635 0.32640 0.32664 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87331 0.87340 1.05576 1.05577 Alpha virt. eigenvalues -- 1.05632 1.05645 1.05653 1.10716 1.10771 Alpha virt. eigenvalues -- 1.10777 1.12218 1.15021 1.15034 1.15056 Alpha virt. eigenvalues -- 1.36712 1.36715 1.36720 1.38160 1.38163 Alpha virt. eigenvalues -- 1.47398 1.47429 1.47441 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78321 1.78345 1.78363 Alpha virt. eigenvalues -- 1.81334 1.81343 1.89943 1.89952 1.91633 Alpha virt. eigenvalues -- 1.95814 1.95844 1.95919 1.96445 1.96496 Alpha virt. eigenvalues -- 1.96519 2.01292 2.01294 2.01301 2.04269 Alpha virt. eigenvalues -- 2.04275 2.04277 2.05104 2.05159 2.05177 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49401 2.49426 2.49447 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86513 4.86559 4.86623 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760953 0.266006 0.265780 0.268677 0.265960 0.268372 2 F 0.266006 9.130318 -0.030320 -0.030180 -0.030262 -0.030226 3 F 0.265780 -0.030320 9.131055 -0.000161 -0.030294 -0.030184 4 F 0.268677 -0.030180 -0.000161 9.122063 -0.030186 -0.030327 5 F 0.265960 -0.030262 -0.030294 -0.030186 9.130414 -0.000161 6 F 0.268372 -0.030226 -0.030184 -0.030327 -0.000161 9.122933 7 F 0.268398 -0.000161 -0.030177 -0.030350 -0.030222 -0.030288 7 1 S 0.268398 2 F -0.000161 3 F -0.030177 4 F -0.030350 5 F -0.030222 6 F -0.030288 7 F 9.122880 Mulliken atomic charges: 1 1 S 1.635854 2 F -0.275175 3 F -0.275698 4 F -0.269535 5 F -0.275248 6 F -0.270119 7 F -0.270080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635854 2 F -0.275175 3 F -0.275698 4 F -0.269535 5 F -0.275248 6 F -0.270119 7 F -0.270080 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.521849 3 F -0.522871 4 F -0.512762 5 F -0.521956 6 F -0.513544 7 F -0.513493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.521849 3 F -0.522871 4 F -0.512762 5 F -0.521956 6 F -0.513544 7 F -0.513493 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1161 Y= 0.0001 Z= 0.0000 Tot= 0.1161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9329 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2864 YYY= -0.0307 ZZZ= -0.0243 XYY= -0.1296 XXY= 0.0026 XXZ= -0.0121 XZZ= -0.1422 YZZ= 0.0280 YYZ= 0.0364 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4661 YYYY= -170.3600 ZZZZ= -170.2330 XXXY= 0.0033 XXXZ= -0.0266 YYYX= -0.0731 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8813 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685719676D+03 KE= 9.912467654442D+02 Exact polarizability: 24.145 0.001 24.126 0.000 0.000 24.116 Approx polarizability: 35.055 0.001 35.017 0.000 -0.001 34.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005865503 -0.000004766 -0.000001851 2 9 0.000841694 -0.000366456 -0.000397271 3 9 0.000845375 -0.000128613 0.000620470 4 9 0.001255451 -0.000061229 0.000175256 5 9 0.000884931 0.000392244 -0.000098722 6 9 0.000996906 0.000321342 -0.000145978 7 9 0.001041147 -0.000152523 -0.000151903 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865503 RMS 0.001402836 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859467 A.U. after 8 cycles Convg = 0.5015D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76930 -24.76904 -24.76897 -24.76636 Alpha occ. eigenvalues -- -24.76628 -24.76606 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27473 -1.27462 -1.27455 Alpha occ. eigenvalues -- -1.22849 -1.22844 -0.82146 -0.66195 -0.66191 Alpha occ. eigenvalues -- -0.66189 -0.54797 -0.54791 -0.54785 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46873 -0.46870 -0.46866 -0.46458 Alpha occ. eigenvalues -- -0.46455 -0.46450 -0.42738 -0.42737 -0.42734 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09385 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32635 0.32640 0.32664 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87331 0.87340 1.05576 1.05577 Alpha virt. eigenvalues -- 1.05632 1.05645 1.05653 1.10716 1.10771 Alpha virt. eigenvalues -- 1.10777 1.12218 1.15021 1.15034 1.15056 Alpha virt. eigenvalues -- 1.36712 1.36715 1.36720 1.38160 1.38163 Alpha virt. eigenvalues -- 1.47398 1.47429 1.47441 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78321 1.78345 1.78363 Alpha virt. eigenvalues -- 1.81334 1.81344 1.89943 1.89951 1.91632 Alpha virt. eigenvalues -- 1.95814 1.95844 1.95920 1.96445 1.96496 Alpha virt. eigenvalues -- 1.96519 2.01292 2.01294 2.01302 2.04269 Alpha virt. eigenvalues -- 2.04275 2.04277 2.05104 2.05159 2.05177 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49401 2.49426 2.49447 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86513 4.86559 4.86623 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760954 0.268400 0.268677 0.265779 0.268373 0.265960 2 F 0.268400 9.122893 -0.030353 -0.030177 -0.030292 -0.030226 3 F 0.268677 -0.030353 9.122068 -0.000161 -0.030327 -0.030187 4 F 0.265779 -0.030177 -0.000161 9.131049 -0.030183 -0.030294 5 F 0.268373 -0.030292 -0.030327 -0.030183 9.122933 -0.000161 6 F 0.265960 -0.030226 -0.030187 -0.030294 -0.000161 9.130414 7 F 0.266004 -0.000161 -0.030180 -0.030317 -0.030222 -0.030258 7 1 S 0.266004 2 F -0.000161 3 F -0.030180 4 F -0.030317 5 F -0.030222 6 F -0.030258 7 F 9.130306 Mulliken atomic charges: 1 1 S 1.635853 2 F -0.270084 3 F -0.269537 4 F -0.275695 5 F -0.270119 6 F -0.275248 7 F -0.275170 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635853 2 F -0.270084 3 F -0.269537 4 F -0.275695 5 F -0.270119 6 F -0.275248 7 F -0.275170 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.513496 3 F -0.512763 4 F -0.522870 5 F -0.513544 6 F -0.521956 7 F -0.521846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.513496 3 F -0.512763 4 F -0.522870 5 F -0.513544 6 F -0.521956 7 F -0.521846 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1159 Y= 0.0001 Z= 0.0000 Tot= 0.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9329 XY= -0.0012 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2866 YYY= 0.0306 ZZZ= 0.0242 XYY= 0.1296 XXY= -0.0026 XXZ= 0.0121 XZZ= 0.1421 YZZ= -0.0279 YYZ= -0.0363 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4661 YYYY= -170.3600 ZZZZ= -170.2330 XXXY= 0.0033 XXXZ= -0.0266 YYYX= -0.0731 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8813 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685719716D+03 KE= 9.912467657119D+02 Exact polarizability: 24.145 0.001 24.126 0.000 0.000 24.116 Approx polarizability: 35.055 0.001 35.017 0.000 -0.001 34.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005877421 -0.000004541 -0.000001828 2 9 -0.001039350 0.000147591 0.000143407 3 9 -0.001256706 0.000063967 -0.000169739 4 9 -0.000846628 0.000131342 -0.000614976 5 9 -0.001003423 -0.000314470 0.000150813 6 9 -0.000891437 -0.000385414 0.000103541 7 9 -0.000839878 0.000361526 0.000388783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877421 RMS 0.001405106 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859449 A.U. after 8 cycles Convg = 0.7416D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76960 -24.76915 -24.76813 -24.76723 Alpha occ. eigenvalues -- -24.76625 -24.76565 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27478 -1.27459 -1.27454 Alpha occ. eigenvalues -- -1.22851 -1.22842 -0.82146 -0.66197 -0.66190 Alpha occ. eigenvalues -- -0.66188 -0.54797 -0.54790 -0.54786 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46878 -0.46866 -0.46865 -0.46461 Alpha occ. eigenvalues -- -0.46459 -0.46443 -0.42741 -0.42734 -0.42733 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09386 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32635 0.32647 0.32657 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87330 0.87340 1.05571 1.05582 Alpha virt. eigenvalues -- 1.05630 1.05648 1.05653 1.10729 1.10759 Alpha virt. eigenvalues -- 1.10775 1.12219 1.15020 1.15030 1.15060 Alpha virt. eigenvalues -- 1.36712 1.36714 1.36720 1.38159 1.38163 Alpha virt. eigenvalues -- 1.47401 1.47427 1.47441 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78305 1.78355 1.78369 Alpha virt. eigenvalues -- 1.81332 1.81346 1.89943 1.89951 1.91632 Alpha virt. eigenvalues -- 1.95813 1.95850 1.95916 1.96444 1.96497 Alpha virt. eigenvalues -- 1.96518 2.01292 2.01295 2.01300 2.04269 Alpha virt. eigenvalues -- 2.04273 2.04280 2.05104 2.05157 2.05178 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49397 2.49429 2.49448 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86513 4.86558 4.86624 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760954 0.268502 0.267634 0.266829 0.265390 0.268936 2 F 0.268502 9.122582 -0.030347 -0.030184 -0.030274 -0.030245 3 F 0.267634 -0.030347 9.125314 -0.000161 -0.030303 -0.030198 4 F 0.266829 -0.030184 -0.000161 9.127802 -0.030171 -0.030319 5 F 0.265390 -0.030274 -0.030303 -0.030171 9.132166 -0.000161 6 F 0.268936 -0.030245 -0.030198 -0.030319 -0.000161 9.121181 7 F 0.265902 -0.000161 -0.030173 -0.030323 -0.030203 -0.030276 7 1 S 0.265902 2 F -0.000161 3 F -0.030173 4 F -0.030323 5 F -0.030203 6 F -0.030276 7 F 9.130617 Mulliken atomic charges: 1 1 S 1.635853 2 F -0.269872 3 F -0.271766 4 F -0.273472 5 F -0.276444 6 F -0.268918 7 F -0.275382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635853 2 F -0.269872 3 F -0.271766 4 F -0.273472 5 F -0.276444 6 F -0.268918 7 F -0.275382 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.513148 3 F -0.516422 4 F -0.519224 5 F -0.523918 6 F -0.511571 7 F -0.522192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.513148 3 F -0.516422 4 F -0.519224 5 F -0.523918 6 F -0.511571 7 F -0.522192 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.1158 Z= 0.0000 Tot= 0.1158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9330 XY= -0.0012 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.3179 ZZZ= -0.0082 XYY= -0.0306 XXY= -0.1297 XXZ= 0.0036 XZZ= 0.0279 YZZ= -0.1103 YYZ= 0.0046 XYZ= 0.0363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4660 YYYY= -170.3601 ZZZZ= -170.2330 XXXY= 0.0033 XXXZ= -0.0266 YYYX= -0.0730 YYYZ= 0.0128 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8813 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685718788D+03 KE= 9.912467649194D+02 Exact polarizability: 24.144 0.001 24.127 0.000 0.000 24.116 Approx polarizability: 35.054 0.001 35.018 0.000 -0.001 34.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005572 -0.005874946 -0.000001870 2 9 -0.000360319 0.000868032 0.000166293 3 9 -0.000308034 0.000696947 0.000114537 4 9 0.000113962 0.000766651 -0.000328682 5 9 0.000291181 0.001268617 -0.000157801 6 9 0.000410308 0.001183427 -0.000204385 7 9 -0.000152670 0.001091272 0.000411908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005874946 RMS 0.001404789 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859550 A.U. after 8 cycles Convg = 0.7418D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76960 -24.76914 -24.76812 -24.76723 Alpha occ. eigenvalues -- -24.76625 -24.76565 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27478 -1.27459 -1.27454 Alpha occ. eigenvalues -- -1.22851 -1.22842 -0.82146 -0.66197 -0.66190 Alpha occ. eigenvalues -- -0.66188 -0.54797 -0.54790 -0.54786 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46878 -0.46866 -0.46865 -0.46461 Alpha occ. eigenvalues -- -0.46459 -0.46443 -0.42741 -0.42734 -0.42733 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09386 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32635 0.32647 0.32657 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87330 0.87340 1.05571 1.05582 Alpha virt. eigenvalues -- 1.05630 1.05648 1.05653 1.10729 1.10759 Alpha virt. eigenvalues -- 1.10775 1.12219 1.15020 1.15030 1.15060 Alpha virt. eigenvalues -- 1.36712 1.36714 1.36720 1.38159 1.38163 Alpha virt. eigenvalues -- 1.47401 1.47427 1.47441 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78305 1.78355 1.78370 Alpha virt. eigenvalues -- 1.81332 1.81345 1.89943 1.89951 1.91632 Alpha virt. eigenvalues -- 1.95813 1.95850 1.95916 1.96444 1.96498 Alpha virt. eigenvalues -- 1.96518 2.01292 2.01295 2.01300 2.04269 Alpha virt. eigenvalues -- 2.04273 2.04280 2.05104 2.05157 2.05178 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49397 2.49429 2.49448 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86513 4.86558 4.86624 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760953 0.265904 0.266830 0.267633 0.268937 0.265390 2 F 0.265904 9.130629 -0.030326 -0.030173 -0.030280 -0.030207 3 F 0.266830 -0.030326 9.127808 -0.000161 -0.030320 -0.030171 4 F 0.267633 -0.030173 -0.000161 9.125309 -0.030198 -0.030302 5 F 0.268937 -0.030280 -0.030320 -0.030198 9.121181 -0.000161 6 F 0.265390 -0.030207 -0.030171 -0.030302 -0.000161 9.132166 7 F 0.268499 -0.000161 -0.030184 -0.030344 -0.030241 -0.030270 7 1 S 0.268499 2 F -0.000161 3 F -0.030184 4 F -0.030344 5 F -0.030241 6 F -0.030270 7 F 9.122569 Mulliken atomic charges: 1 1 S 1.635854 2 F -0.275386 3 F -0.273475 4 F -0.271763 5 F -0.268918 6 F -0.276444 7 F -0.269867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635854 2 F -0.275386 3 F -0.273475 4 F -0.271763 5 F -0.268918 6 F -0.276444 7 F -0.269867 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.522195 3 F -0.519225 4 F -0.516421 5 F -0.511571 6 F -0.523918 7 F -0.513145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.522195 3 F -0.519225 4 F -0.516421 5 F -0.511571 6 F -0.523918 7 F -0.513145 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1160 Z= 0.0000 Tot= 0.1160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9330 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.3178 ZZZ= 0.0081 XYY= 0.0306 XXY= 0.1297 XXZ= -0.0036 XZZ= -0.0280 YZZ= 0.1103 YYZ= -0.0046 XYZ= -0.0363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4660 YYYY= -170.3601 ZZZZ= -170.2330 XXXY= 0.0033 XXXZ= -0.0267 YYYX= -0.0730 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8813 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685718749D+03 KE= 9.912467647093D+02 Exact polarizability: 24.144 0.001 24.127 0.000 0.000 24.116 Approx polarizability: 35.054 0.001 35.018 0.000 -0.001 34.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006346 0.005865639 -0.000001809 2 9 0.000154483 -0.001096210 -0.000420396 3 9 -0.000115218 -0.000763918 0.000334178 4 9 0.000306783 -0.000694213 -0.000109024 5 9 -0.000416842 -0.001176567 0.000209231 6 9 -0.000297670 -0.001261777 0.000162609 7 9 0.000362119 -0.000872955 -0.000174790 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865639 RMS 0.001403010 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859459 A.U. after 8 cycles Convg = 0.7031D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76952 -24.76922 -24.76832 -24.76692 Alpha occ. eigenvalues -- -24.76617 -24.76584 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27481 -1.27460 -1.27450 Alpha occ. eigenvalues -- -1.22848 -1.22845 -0.82146 -0.66198 -0.66190 Alpha occ. eigenvalues -- -0.66187 -0.54798 -0.54791 -0.54784 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46879 -0.46871 -0.46860 -0.46466 Alpha occ. eigenvalues -- -0.46456 -0.46441 -0.42739 -0.42735 -0.42734 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09385 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32639 0.32648 0.32651 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87331 0.87339 1.05575 1.05579 Alpha virt. eigenvalues -- 1.05630 1.05645 1.05655 1.10731 1.10763 Alpha virt. eigenvalues -- 1.10769 1.12219 1.15017 1.15033 1.15061 Alpha virt. eigenvalues -- 1.36713 1.36714 1.36719 1.38160 1.38162 Alpha virt. eigenvalues -- 1.47401 1.47429 1.47438 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78303 1.78350 1.78377 Alpha virt. eigenvalues -- 1.81330 1.81347 1.89942 1.89952 1.91632 Alpha virt. eigenvalues -- 1.95818 1.95843 1.95917 1.96445 1.96496 Alpha virt. eigenvalues -- 1.96520 2.01291 2.01294 2.01302 2.04267 Alpha virt. eigenvalues -- 2.04275 2.04280 2.05103 2.05160 2.05176 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49396 2.49424 2.49454 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86512 4.86559 4.86624 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760954 0.268570 0.265575 0.268879 0.267795 0.266541 2 F 0.268570 9.122371 -0.030335 -0.030197 -0.030289 -0.030230 3 F 0.265575 -0.030335 9.131677 -0.000161 -0.030305 -0.030171 4 F 0.268879 -0.030197 -0.000161 9.121440 -0.030199 -0.030317 5 F 0.267795 -0.030289 -0.030305 -0.030199 9.124732 -0.000161 6 F 0.266541 -0.030230 -0.030171 -0.030317 -0.000161 9.128615 7 F 0.265832 -0.000161 -0.030160 -0.030336 -0.030218 -0.030261 7 1 S 0.265832 2 F -0.000161 3 F -0.030160 4 F -0.030336 5 F -0.030218 6 F -0.030261 7 F 9.130828 Mulliken atomic charges: 1 1 S 1.635853 2 F -0.269728 3 F -0.276121 4 F -0.269109 5 F -0.271355 6 F -0.274015 7 F -0.275525 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635853 2 F -0.269728 3 F -0.276121 4 F -0.269109 5 F -0.271355 6 F -0.274015 7 F -0.275525 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.512911 3 F -0.523565 4 F -0.512063 5 F -0.515572 6 F -0.519936 7 F -0.522428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.512911 3 F -0.523565 4 F -0.512063 5 F -0.515572 6 F -0.519936 7 F -0.522428 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.1158 Tot= 0.1158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9329 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0120 YYY= 0.0046 ZZZ= -0.3050 XYY= 0.0363 XXY= 0.0036 XXZ= -0.1422 XZZ= -0.0243 YZZ= -0.0081 YYZ= -0.1103 XYZ= 0.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4659 YYYY= -170.3600 ZZZZ= -170.2331 XXXY= 0.0032 XXXZ= -0.0266 YYYX= -0.0731 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8812 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685718677D+03 KE= 9.912467648711D+02 Exact polarizability: 24.144 0.001 24.126 0.000 0.000 24.117 Approx polarizability: 35.054 0.001 35.017 0.000 -0.001 34.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005893 -0.000004727 -0.005871529 2 9 -0.000373917 0.000184027 0.000880277 3 9 0.000185733 -0.000142343 0.001385639 4 9 0.000605421 -0.000074808 0.000928259 5 9 -0.000188976 -0.000145345 0.000792522 6 9 -0.000067762 -0.000215130 0.000749229 7 9 -0.000166393 0.000398326 0.001135602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005871529 RMS 0.001404162 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. 109 basis functions, 220 primitive gaussians, 109 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 553.1299917493 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 The nuclear repulsion energy is now 553.1299917493 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) = -997.106859505 A.U. after 8 cycles Convg = 0.7030D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 109 NOA= 35 NOB= 35 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 24.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.34518 -24.76952 -24.76922 -24.76832 -24.76692 Alpha occ. eigenvalues -- -24.76618 -24.76584 -8.33810 -6.30505 -6.30505 Alpha occ. eigenvalues -- -6.30504 -1.38990 -1.27481 -1.27460 -1.27450 Alpha occ. eigenvalues -- -1.22848 -1.22845 -0.82146 -0.66198 -0.66190 Alpha occ. eigenvalues -- -0.66187 -0.54798 -0.54791 -0.54784 -0.52114 Alpha occ. eigenvalues -- -0.52109 -0.46879 -0.46871 -0.46860 -0.46466 Alpha occ. eigenvalues -- -0.46456 -0.46441 -0.42739 -0.42735 -0.42734 Alpha virt. eigenvalues -- -0.08897 0.09372 0.09385 0.09425 0.27842 Alpha virt. eigenvalues -- 0.32639 0.32648 0.32651 0.48225 0.48226 Alpha virt. eigenvalues -- 0.48227 0.87331 0.87339 1.05575 1.05579 Alpha virt. eigenvalues -- 1.05630 1.05645 1.05655 1.10731 1.10763 Alpha virt. eigenvalues -- 1.10769 1.12219 1.15017 1.15033 1.15061 Alpha virt. eigenvalues -- 1.36713 1.36714 1.36719 1.38160 1.38162 Alpha virt. eigenvalues -- 1.47401 1.47429 1.47438 1.64255 1.64275 Alpha virt. eigenvalues -- 1.64317 1.67882 1.78303 1.78350 1.78377 Alpha virt. eigenvalues -- 1.81330 1.81347 1.89942 1.89952 1.91632 Alpha virt. eigenvalues -- 1.95818 1.95843 1.95917 1.96445 1.96496 Alpha virt. eigenvalues -- 1.96520 2.01291 2.01293 2.01302 2.04267 Alpha virt. eigenvalues -- 2.04275 2.04280 2.05104 2.05160 2.05176 Alpha virt. eigenvalues -- 2.30085 2.46962 2.49396 2.49424 2.49454 Alpha virt. eigenvalues -- 3.00857 3.00878 3.93688 3.93696 4.26752 Alpha virt. eigenvalues -- 4.86512 4.86559 4.86624 6.02598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.760953 0.265835 0.268880 0.265575 0.266541 0.267795 2 F 0.265835 9.130841 -0.030339 -0.030160 -0.030265 -0.030221 3 F 0.268880 -0.030339 9.121446 -0.000161 -0.030317 -0.030199 4 F 0.265575 -0.030160 -0.000161 9.131672 -0.030170 -0.030305 5 F 0.266541 -0.030265 -0.030317 -0.030170 9.128615 -0.000161 6 F 0.267795 -0.030221 -0.030199 -0.030305 -0.000161 9.124731 7 F 0.268568 -0.000161 -0.030197 -0.030332 -0.030227 -0.030285 7 1 S 0.268568 2 F -0.000161 3 F -0.030197 4 F -0.030332 5 F -0.030227 6 F -0.030285 7 F 9.122358 Mulliken atomic charges: 1 1 S 1.635854 2 F -0.275530 3 F -0.269112 4 F -0.276118 5 F -0.274015 6 F -0.271355 7 F -0.269723 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.635854 2 F -0.275530 3 F -0.269112 4 F -0.276118 5 F -0.274015 6 F -0.271355 7 F -0.269723 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 3.106476 2 F -0.522431 3 F -0.512064 4 F -0.523564 5 F -0.519937 6 F -0.515572 7 F -0.512908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 3.106476 2 F -0.522431 3 F -0.512064 4 F -0.523564 5 F -0.519937 6 F -0.515572 7 F -0.512908 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.1159 Tot= 0.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9369 YY= -41.9353 ZZ= -41.9329 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0019 YY= -0.0002 ZZ= 0.0021 XY= -0.0012 XZ= -0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0121 YYY= -0.0047 ZZZ= 0.3049 XYY= -0.0363 XXY= -0.0036 XXZ= 0.1422 XZZ= 0.0242 YZZ= 0.0082 YYZ= 0.1104 XYZ= -0.0280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4659 YYYY= -170.3600 ZZZZ= -170.2331 XXXY= 0.0032 XXXZ= -0.0266 YYYX= -0.0731 YYYZ= 0.0129 ZZZX= -0.0569 ZZZY= -0.0177 XXYY= -56.8693 XXZZ= -56.8812 YYZZ= -56.7802 XXYZ= 0.0089 YYXZ= 0.0830 ZZXY= 0.0633 N-N= 5.531299917493D+02 E-N=-3.475685718705D+03 KE= 9.912467647663D+02 Exact polarizability: 24.144 0.001 24.126 0.000 0.000 24.117 Approx polarizability: 35.054 0.001 35.017 0.000 -0.001 34.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006025 -0.000004580 0.005867850 2 9 0.000168212 -0.000403261 -0.001144095 3 9 -0.000606686 0.000077548 -0.000922758 4 9 -0.000186975 0.000145069 -0.001380131 5 9 0.000061255 0.000221971 -0.000744408 6 9 0.000182460 0.000152205 -0.000787690 7 9 0.000375710 -0.000188953 -0.000888768 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867850 RMS 0.001403546 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= 2.2723105352D-05 Isotropic polarizability= 24.13 Bohr**3. 1 2 3 1 0.241447D+02 2 0.683486D-03 0.241267D+02 3 -0.584884D-04 -0.343407D-03 0.241170D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.9981461149D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 8.6455188793D-05 Max difference in off-diagonal hyperpolarizabilities= 3.5648089381D-06 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.862853D-03 K= 2 block: 1 2 1 0.151975D-04 2 -0.634989D-04 0.774334D-03 K= 3 block: 1 2 3 1 0.117228D-03 2 0.277605D-03 -0.141775D-03 3 0.907142D-04 -0.138709D-03 0.346981D-03 Full mass-weighted force constant matrix: Low frequencies --- -15.7439 -0.0029 -0.0012 0.0005 11.7542 12.6889 Low frequencies --- 315.7968 316.3501 316.7050 Diagonal vibrational polarizability: 12.7340948 12.7336056 12.7313577 Diagonal vibrational hyperpolarizability: -0.0005277 0.0004491 0.0001402 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 -- 315.7968 316.3501 316.7050 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1.1163 1.1202 1.1227 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.1232 0.7212 0.7498 Depolar (U) -- 0.2194 0.8380 0.8570 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.21 -0.05 0.23 0.22 -0.11 0.30 0.29 0.39 -0.11 3 9 -0.21 0.22 0.24 0.20 -0.14 -0.21 -0.25 -0.42 0.11 4 9 -0.21 0.22 0.24 0.20 -0.14 -0.21 -0.25 -0.42 0.11 5 9 0.00 -0.17 -0.47 -0.42 0.25 -0.09 -0.05 0.03 0.00 6 9 0.00 -0.17 -0.47 -0.42 0.25 -0.09 -0.05 0.03 0.00 7 9 0.21 -0.05 0.23 0.22 -0.11 0.30 0.29 0.39 -0.11 4 5 6 A A A Frequencies -- 473.8016 474.1819 474.4367 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 2.5128 2.5168 2.5196 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 1.6607 1.6609 1.6619 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.04 0.13 -0.09 0.26 -0.16 0.38 0.33 0.35 -0.05 3 9 -0.29 -0.34 0.17 0.21 -0.35 -0.27 0.13 0.04 -0.11 4 9 0.29 0.34 -0.17 -0.21 0.35 0.27 -0.13 -0.04 0.11 5 9 -0.23 0.00 -0.44 -0.11 0.07 -0.01 0.34 -0.29 -0.19 6 9 0.23 0.00 0.44 0.11 -0.07 0.01 -0.34 0.29 0.19 7 9 -0.04 -0.13 0.09 -0.26 0.16 -0.38 -0.33 -0.35 0.05 7 8 9 A A A Frequencies -- 558.0216 558.2685 558.5996 Red. masses -- 20.1640 20.1630 20.1645 Frc consts -- 3.6994 3.7025 3.7071 IR Inten -- 25.2263 25.2138 25.3154 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.1476 0.1232 0.1603 Depolar (U) -- 0.2573 0.2194 0.2764 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.30 -0.07 0.29 -0.03 0.29 0.07 0.03 2 9 -0.27 0.31 0.00 -0.19 -0.05 0.34 -0.20 -0.23 -0.20 3 9 0.38 -0.12 0.03 -0.13 -0.29 -0.20 0.01 -0.18 0.36 4 9 0.38 -0.12 0.03 -0.13 -0.29 -0.20 0.01 -0.18 0.36 5 9 -0.08 -0.21 -0.28 0.37 0.09 -0.12 -0.05 0.35 -0.19 6 9 -0.08 -0.21 -0.28 0.37 0.09 -0.12 -0.05 0.35 -0.19 7 9 -0.27 0.31 0.00 -0.19 -0.05 0.34 -0.20 -0.23 -0.20 10 11 12 A A A Frequencies -- 647.8361 648.0986 730.5019 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 4.6978 4.7016 5.9732 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 3.4198 3.4191 16.0054 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.16 0.17 0.18 -0.27 0.29 0.30 0.22 -0.24 -0.25 3 9 -0.18 0.05 -0.21 0.33 -0.09 0.37 0.26 -0.07 0.30 4 9 0.18 -0.05 0.21 -0.33 0.09 -0.37 -0.26 0.07 -0.30 5 9 0.31 0.46 -0.16 -0.01 -0.01 0.00 0.22 0.32 -0.11 6 9 -0.31 -0.46 0.16 0.01 0.01 0.00 -0.22 -0.32 0.11 7 9 0.16 -0.17 -0.18 0.27 -0.29 -0.30 -0.22 0.24 0.25 13 14 15 A A A Frequencies -- 963.6542 964.2458 964.7263 Red. masses -- 25.6413 25.6418 25.6438 Frc consts -- 14.0292 14.0467 14.0618 IR Inten -- 364.5709 364.5438 364.5851 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.6451 0.3088 0.0267 Depolar (U) -- 0.7843 0.4719 0.0519 Atom AN X Y Z X Y Z X Y Z 1 16 0.36 0.55 -0.29 0.31 0.13 0.63 0.54 -0.44 -0.17 2 9 -0.04 -0.03 0.04 0.07 -0.12 -0.16 -0.25 0.26 0.25 3 9 0.00 -0.05 0.06 -0.28 0.06 -0.34 -0.16 0.07 -0.12 4 9 0.00 -0.05 0.06 -0.28 0.06 -0.34 -0.16 0.07 -0.12 5 9 -0.26 -0.38 0.14 -0.06 -0.06 -0.04 -0.04 0.04 0.01 6 9 -0.26 -0.38 0.14 -0.06 -0.06 -0.04 -0.04 0.04 0.01 7 9 -0.04 -0.03 0.04 0.07 -0.12 -0.16 -0.25 0.26 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Molecular mass: 145.96249 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 694.65234 695.12396 695.36778 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12469 0.12460 0.12456 Rotational constants (GHZ): 2.59805 2.59629 2.59538 Zero-point vibrational energy 53624.0 (Joules/Mol) 12.81643 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 454.36 455.16 455.67 681.69 682.24 (Kelvin) 682.61 802.87 803.22 803.70 932.09 932.47 1051.03 1386.48 1387.33 1388.02 Zero-point correction= 0.020424 (Hartree/Particle) Thermal correction to Energy= 0.026241 Thermal correction to Enthalpy= 0.027185 Thermal correction to Gibbs Free Energy= -0.009517 Sum of electronic and zero-point Energies= -997.086392 Sum of electronic and thermal Energies= -997.080575 Sum of electronic and thermal Enthalpies= -997.079631 Sum of electronic and thermal Free Energies= -997.116333 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.467 22.066 77.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 27.309 Vibrational 14.689 16.105 9.092 Vibration 1 0.703 1.643 1.332 Vibration 2 0.703 1.642 1.329 Vibration 3 0.704 1.642 1.327 Vibration 4 0.831 1.308 0.727 Vibration 5 0.831 1.307 0.726 Vibration 6 0.831 1.307 0.725 Vibration 7 0.914 1.122 0.528 Vibration 8 0.914 1.122 0.527 Vibration 9 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.238490D+05 4.377471 10.079499 Total V=0 0.591521D+14 13.771970 31.711133 Vib (Bot) 0.165877D-08 -8.780215 -20.217191 Vib (Bot) 1 0.596752D+00 -0.224206 -0.516253 Vib (Bot) 2 0.595514D+00 -0.225108 -0.518331 Vib (Bot) 3 0.594722D+00 -0.225686 -0.519662 Vib (Bot) 4 0.354860D+00 -0.449943 -1.036033 Vib (Bot) 5 0.354461D+00 -0.450432 -1.037158 Vib (Bot) 6 0.354194D+00 -0.450759 -1.037911 Vib (Bot) 7 0.279060D+00 -0.554302 -1.276327 Vib (Bot) 8 0.278870D+00 -0.554598 -1.277009 Vib (Bot) 9 0.278615D+00 -0.554995 -1.277924 Vib (V=0) 0.411419D+01 0.614284 1.414442 Vib (V=0) 1 0.127853D+01 0.106712 0.245713 Vib (V=0) 2 0.127758D+01 0.106389 0.244971 Vib (V=0) 3 0.127698D+01 0.106183 0.244496 Vib (V=0) 4 0.111313D+01 0.046545 0.107174 Vib (V=0) 5 0.111290D+01 0.046455 0.106966 Vib (V=0) 6 0.111274D+01 0.046395 0.106828 Vib (V=0) 7 0.107260D+01 0.030439 0.070089 Vib (V=0) 8 0.107251D+01 0.030402 0.070002 Vib (V=0) 9 0.107239D+01 0.030351 0.069887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693134D+08 7.840817 18.054148 Rotational 0.207429D+06 5.316869 12.242542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003340 -0.000000044 0.000007032 2 9 -0.000140978 0.000106848 0.000082100 3 9 0.000031235 0.000202708 -0.000232131 4 9 -0.000028469 -0.000202654 0.000226498 5 9 -0.000028923 0.000014728 -0.000072578 6 9 0.000027035 -0.000015291 0.000062149 7 9 0.000136760 -0.000106294 -0.000073070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232131 RMS 0.000114166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000003( 1) 0.000000( 8) 0.000007( 15) 2 F -0.000141( 2) 0.000107( 9) 0.000082( 16) 3 F 0.000031( 3) 0.000203( 10) -0.000232( 17) 4 F -0.000028( 4) -0.000203( 11) 0.000226( 18) 5 F -0.000029( 5) 0.000015( 12) -0.000073( 19) 6 F 0.000027( 6) -0.000015( 13) 0.000062( 20) 7 F 0.000137( 7) -0.000106( 14) -0.000073( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000232131 RMS 0.000114166 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. Eigenvalues --- 0.07170 0.07195 0.07211 0.16140 0.16166 Eigenvalues --- 0.16183 0.23660 0.23680 0.23709 0.30174 Eigenvalues --- 0.30199 0.38366 0.95680 0.95797 0.95897 Angle between quadratic step and forces= 23.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 X2 0.00121 -0.00014 0.00000 -0.00115 -0.00115 0.00006 Y2 -0.00040 0.00011 0.00000 0.00054 0.00054 0.00014 Z2 3.02410 0.00008 0.00000 0.00026 0.00026 3.02436 X3 3.02420 0.00003 0.00000 0.00008 0.00008 3.02429 Y3 -0.00087 0.00020 0.00000 0.00071 0.00071 -0.00015 Z3 0.00119 -0.00023 0.00000 -0.00114 -0.00114 0.00005 X4 -3.02422 -0.00003 0.00000 -0.00007 -0.00007 -3.02429 Y4 0.00087 -0.00020 0.00000 -0.00072 -0.00072 0.00015 Z4 -0.00119 0.00023 0.00000 0.00114 0.00114 -0.00005 X5 0.00101 -0.00003 0.00000 -0.00071 -0.00071 0.00030 Y5 -3.02444 0.00001 0.00000 0.00007 0.00007 -3.02437 Z5 0.00046 -0.00007 0.00000 -0.00057 -0.00057 -0.00011 X6 -0.00101 0.00003 0.00000 0.00072 0.00072 -0.00030 Y6 3.02444 -0.00002 0.00000 -0.00007 -0.00007 3.02437 Z6 -0.00039 0.00006 0.00000 0.00050 0.00050 0.00011 X7 -0.00118 0.00014 0.00000 0.00112 0.00112 -0.00006 Y7 0.00040 -0.00011 0.00000 -0.00053 -0.00053 -0.00014 Z7 -3.02414 -0.00007 0.00000 -0.00021 -0.00021 -3.02435 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-6.992122D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|F6S1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Sulfur Hexafluoride||0,1|S,-0.00000 34779,0.0000002288,-0.0000084636|F,0.0006426042,-0.0002123759,1.600283 8645|F,1.6003396505,-0.0004586668,0.0006293293|F,-1.6003476388,0.00045 97575,-0.0006280549|F,0.000533878,-1.6004655354,0.0002430191|F,-0.0005 353438,1.6004666097,-0.0002063655|F,-0.0006269672,0.000209804,-1.60030 6746||Version=x86-Win32-G03RevB.04|State=1-A|HF=-997.1068164|RMSD=7.53 0e-009|RMSF=1.142e-004|Dipole=-0.0000182,0.0000007,-0.0000414|DipoleDe riv=3.106539,-0.0004837,0.0003477,-0.0003078,3.1066527,-0.0001203,0.00 0363,-0.0002408,3.106249,-0.3721636,0.0000046,-0.0003194,-0.0000104,-0 .3721645,0.0000704,0.0001211,-0.0000238,-0.8086447,-0.8088278,-0.00006 69,0.0000896,0.0002417,-0.3723879,-0.0000022,-0.000372,0.0000119,-0.37 23004,-0.8088264,-0.0000667,0.0000816,0.0002418,-0.3723877,-0.0000022, 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IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 18 minutes 6.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:15:30 2010.