Entering Gaussian System, Link 0=/usr/baldrick/g03/g03 Initial command: /usr/baldrick/g03/l1.exe /tmp/sf6.fq/Gau-30983.inp -scrdir=/tmp/sf6.fq/ Entering Link 1 = /usr/baldrick/g03/l1.exe PID= 30985. 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-Linux-G03RevB.04 2-Jun-2003 30-Jan-2008 ********************************************* %chk=../CHK/sf6.chk ---------------------------------------------------------- # b3lyp/6-31g* pop=full gfprint freq guess=read geom=check ---------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- InChI=1/F6S/c1-7(2,3,4,5)6 -------------------------- Redundant internal coordinates taken from checkpoint file: ../CHK/sf6.chk Charge = 0 Multiplicity = 1 F,0,0.0000004365,-0.0007205152,-0.000000437 S,0,-0.0009699247,0.0002492581,-1.5997504478 F,0,-0.0009693366,1.5999995632,-1.5987806747 F,0,-0.0019402859,0.0012190314,-3.1995004586 F,0,1.59878038,0.0002492583,-1.6007208092 F,0,-1.6007202294,0.0002492579,-1.5987800864 F,0,-0.0009705128,-1.599501047,-1.600720221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5998 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5998 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.5998 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5998 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5998 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 90.0 calculate D2E/DX2 analytically ! ! A3 A(1,2,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 90.0 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(1,2,4,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,2,7,1,-2) 180.0 calculate D2E/DX2 analytically ! ! A15 L(5,2,6,1,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 -0.000721 0.000000 2 16 0 -0.000970 0.000249 -1.599750 3 9 0 -0.000969 1.600000 -1.598781 4 9 0 -0.001940 0.001219 -3.199500 5 9 0 1.598780 0.000249 -1.600721 6 9 0 -1.600720 0.000249 -1.598780 7 9 0 -0.000971 -1.599501 -1.600720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 S 1.599751 0.000000 3 F 2.262389 1.599751 0.000000 4 F 3.199501 1.599751 2.262389 0.000000 5 F 2.262389 1.599751 2.262389 2.262389 0.000000 6 F 2.262389 1.599751 2.262389 2.262389 3.199501 7 F 2.262389 1.599751 3.199501 2.262389 2.262389 6 7 6 F 0.000000 7 F 2.262389 0.000000 Stoichiometry F6S Framework group OH[O(S),3C4(F.F)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 1.599751 2 16 0 0.000000 0.000000 0.000000 3 9 0 0.000000 1.599751 0.000000 4 9 0 0.000000 0.000000 -1.599751 5 9 0 1.599751 0.000000 0.000000 6 9 0 -1.599751 0.000000 0.000000 7 9 0 0.000000 -1.599751 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5985767 2.5985767 2.5985767 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom F1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 3.023090514703 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 F1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 3.023090514703 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 F1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 3.023090514703 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 3.023090514703 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 0.000000000000 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 S2 Shell 6 SP 6 bf 17 - 20 0.000000000000 0.000000000000 0.000000000000 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 S2 Shell 7 SP 3 bf 21 - 24 0.000000000000 0.000000000000 0.000000000000 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 S2 Shell 8 SP 1 bf 25 - 28 0.000000000000 0.000000000000 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.000000000000 0.000000000000 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom F3 Shell 10 S 6 bf 35 - 35 0.000000000000 3.023090514703 0.000000000000 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 0.000000000000 3.023090514703 0.000000000000 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 0.000000000000 3.023090514703 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F3 Shell 13 D 1 bf 44 - 49 0.000000000000 3.023090514703 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F4 Shell 14 S 6 bf 50 - 50 0.000000000000 0.000000000000 -3.023090514703 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 0.000000000000 0.000000000000 -3.023090514703 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 0.000000000000 0.000000000000 -3.023090514703 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F4 Shell 17 D 1 bf 59 - 64 0.000000000000 0.000000000000 -3.023090514703 0.8000000000D+00 0.1000000000D+01 Atom F5 Shell 18 S 6 bf 65 - 65 3.023090514703 0.000000000000 0.000000000000 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 3.023090514703 0.000000000000 0.000000000000 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 3.023090514703 0.000000000000 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F5 Shell 21 D 1 bf 74 - 79 3.023090514703 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F6 Shell 22 S 6 bf 80 - 80 -3.023090514703 0.000000000000 0.000000000000 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 -3.023090514703 0.000000000000 0.000000000000 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 -3.023090514703 0.000000000000 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F6 Shell 25 D 1 bf 89 - 94 -3.023090514703 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom F7 Shell 26 S 6 bf 95 - 95 0.000000000000 -3.023090514703 0.000000000000 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 0.000000000000 -3.023090514703 0.000000000000 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 0.000000000000 -3.023090514703 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F7 Shell 29 D 1 bf 104 - 109 0.000000000000 -3.023090514703 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 31 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U 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 553.3436009201 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 31 8 8 8 3 17 17 17 NBsUse= 109 1.00D-06 NBFU= 31 8 8 8 3 17 17 17 Initial guess read from the checkpoint file: ../CHK/sf6.chk Initial guess orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) 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. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB+HF-LYP) = -997.106743558 A.U. after 1 cycles Convg = 0.2427D-09 -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= 9 IRICut= 9 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 67 with in-core refinement. Isotropic polarizability for W= 0.000000 24.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (EG) (EG) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -89.34514 -24.76762 -24.76762 -24.76762 -24.76762 Alpha occ. eigenvalues -- -24.76762 -24.76762 -8.33808 -6.30502 -6.30502 Alpha occ. eigenvalues -- -6.30502 -1.39029 -1.27480 -1.27480 -1.27480 Alpha occ. eigenvalues -- -1.22860 -1.22860 -0.82135 -0.66204 -0.66204 Alpha occ. eigenvalues -- -0.66204 -0.54807 -0.54807 -0.54807 -0.52122 Alpha occ. eigenvalues -- -0.52122 -0.46874 -0.46874 -0.46874 -0.46455 Alpha occ. eigenvalues -- -0.46455 -0.46455 -0.42739 -0.42739 -0.42739 Alpha virt. eigenvalues -- -0.08826 0.09460 0.09460 0.09460 0.27825 Alpha virt. eigenvalues -- 0.32619 0.32619 0.32619 0.48246 0.48246 Alpha virt. eigenvalues -- 0.48246 0.87401 0.87401 1.05628 1.05628 Alpha virt. eigenvalues -- 1.05644 1.05644 1.05644 1.10758 1.10758 Alpha virt. eigenvalues -- 1.10758 1.12160 1.15046 1.15046 1.15046 Alpha virt. eigenvalues -- 1.36752 1.36752 1.36752 1.38131 1.38131 Alpha virt. eigenvalues -- 1.47451 1.47451 1.47451 1.64261 1.64261 Alpha virt. eigenvalues -- 1.64261 1.67835 1.78343 1.78343 1.78343 Alpha virt. eigenvalues -- 1.81327 1.81327 1.89988 1.89988 1.91666 Alpha virt. eigenvalues -- 1.95912 1.95912 1.95912 1.96559 1.96559 Alpha virt. eigenvalues -- 1.96559 2.01384 2.01384 2.01384 2.04330 Alpha virt. eigenvalues -- 2.04330 2.04330 2.05055 2.05055 2.05055 Alpha virt. eigenvalues -- 2.30186 2.46890 2.49549 2.49549 2.49549 Alpha virt. eigenvalues -- 3.01010 3.01010 3.93746 3.93746 4.26809 Alpha virt. eigenvalues -- 4.86575 4.86575 4.86575 6.02349 Molecular Orbital Coefficients 1 2 3 4 5 (A1G)--O (A1G)--O (EG)--O (EG)--O (T1U)--O EIGENVALUES -- -89.34514 -24.76762 -24.76762 -24.76762 -24.76762 1 1 F 1S -0.00007 0.40530 -0.11104 0.56247 -0.09863 2 2S -0.00040 0.00765 -0.00221 0.01119 -0.00185 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 -0.00028 0.00008 -0.00039 0.00006 6 3S 0.00180 0.00784 -0.00163 0.00826 -0.00184 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 8 3PY 0.00000 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0.00023 0.00000 0.00000 0.00000 102 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 -0.00003 0.00004 0.00000 104 4XX 0.00000 0.00001 0.00000 0.00000 -0.00048 105 4YY 0.00000 0.00000 0.00000 0.00000 -0.00067 106 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00048 107 4XY 0.00000 0.00002 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 0.57391 97 2PX 0.00000 0.88198 98 2PY 0.00000 0.00000 0.63824 99 2PZ 0.00000 0.00000 0.00000 0.88198 100 3S 0.43072 0.00000 0.00000 0.00000 0.59904 101 3PX 0.00000 0.30179 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.20020 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.30179 0.00000 104 4XX 0.00410 0.00000 0.00000 0.00000 0.00380 105 4YY 0.01146 0.00000 0.00000 0.00000 0.01517 106 4ZZ 0.00410 0.00000 0.00000 0.00000 0.00380 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 0.41549 102 3PY 0.00000 0.25476 103 3PZ 0.00000 0.00000 0.41549 104 4XX 0.00000 0.00000 0.00000 0.00092 105 4YY 0.00000 0.00000 0.00000 0.00006 0.00420 106 4ZZ 0.00000 0.00000 0.00000 0.00024 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 0.00092 107 4XY 0.00000 0.00199 108 4XZ 0.00000 0.00000 0.00007 109 4YZ 0.00000 0.00000 0.00000 0.00199 Gross orbital populations: 1 1 1 F 1S 1.99305 2 2S 0.96889 3 2PX 1.19305 4 2PY 1.19305 5 2PZ 0.90767 6 3S 0.93031 7 3PX 0.73632 8 3PY 0.73632 9 3PZ 0.53740 10 4XX 0.01159 11 4YY 0.01159 12 4ZZ 0.04453 13 4XY 0.00028 14 4XZ 0.00413 15 4YZ 0.00413 16 2 S 1S 1.99861 17 2S 1.98724 18 2PX 1.98823 19 2PY 1.98823 20 2PZ 1.98823 21 3S 1.30672 22 3PX 0.73739 23 3PY 0.73739 24 3PZ 0.73739 25 4S -0.03120 26 4PX 0.10446 27 4PY 0.10446 28 4PZ 0.10446 29 5XX 0.12542 30 5YY 0.12542 31 5ZZ 0.12542 32 5XY 0.07941 33 5XZ 0.07941 34 5YZ 0.07941 35 3 F 1S 1.99305 36 2S 0.96889 37 2PX 1.19305 38 2PY 0.90767 39 2PZ 1.19305 40 3S 0.93031 41 3PX 0.73632 42 3PY 0.53740 43 3PZ 0.73632 44 4XX 0.01159 45 4YY 0.04453 46 4ZZ 0.01159 47 4XY 0.00413 48 4XZ 0.00028 49 4YZ 0.00413 50 4 F 1S 1.99305 51 2S 0.96889 52 2PX 1.19305 53 2PY 1.19305 54 2PZ 0.90767 55 3S 0.93031 56 3PX 0.73632 57 3PY 0.73632 58 3PZ 0.53740 59 4XX 0.01159 60 4YY 0.01159 61 4ZZ 0.04453 62 4XY 0.00028 63 4XZ 0.00413 64 4YZ 0.00413 65 5 F 1S 1.99305 66 2S 0.96889 67 2PX 0.90767 68 2PY 1.19305 69 2PZ 1.19305 70 3S 0.93031 71 3PX 0.53740 72 3PY 0.73632 73 3PZ 0.73632 74 4XX 0.04453 75 4YY 0.01159 76 4ZZ 0.01159 77 4XY 0.00413 78 4XZ 0.00413 79 4YZ 0.00028 80 6 F 1S 1.99305 81 2S 0.96889 82 2PX 0.90767 83 2PY 1.19305 84 2PZ 1.19305 85 3S 0.93031 86 3PX 0.53740 87 3PY 0.73632 88 3PZ 0.73632 89 4XX 0.04453 90 4YY 0.01159 91 4ZZ 0.01159 92 4XY 0.00413 93 4XZ 0.00413 94 4YZ 0.00028 95 7 F 1S 1.99305 96 2S 0.96889 97 2PX 1.19305 98 2PY 0.90767 99 2PZ 1.19305 100 3S 0.93031 101 3PX 0.73632 102 3PY 0.53740 103 3PZ 0.73632 104 4XX 0.01159 105 4YY 0.04453 106 4ZZ 0.01159 107 4XY 0.00413 108 4XZ 0.00028 109 4YZ 0.00413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.126264 0.267594 -0.030345 -0.000163 -0.030345 -0.030345 2 S 0.267594 12.760559 0.267594 0.267594 0.267594 0.267594 3 F -0.030345 0.267594 9.126264 -0.030345 -0.030345 -0.030345 4 F -0.000163 0.267594 -0.030345 9.126264 -0.030345 -0.030345 5 F -0.030345 0.267594 -0.030345 -0.030345 9.126264 -0.000163 6 F -0.030345 0.267594 -0.030345 -0.030345 -0.000163 9.126264 7 F -0.030345 0.267594 -0.000163 -0.030345 -0.030345 -0.030345 7 1 F -0.030345 2 S 0.267594 3 F -0.000163 4 F -0.030345 5 F -0.030345 6 F -0.030345 7 F 9.126264 Mulliken atomic charges: 1 1 F -0.272313 2 S 1.633878 3 F -0.272313 4 F -0.272313 5 F -0.272313 6 F -0.272313 7 F -0.272313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.272313 2 S 1.633878 3 F -0.272313 4 F -0.272313 5 F -0.272313 6 F -0.272313 7 F -0.272313 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 F -0.518008 2 S 3.108048 3 F -0.518008 4 F -0.518008 5 F -0.518008 6 F -0.518008 7 F -0.518008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 F -0.518008 2 S 3.108048 3 F -0.518008 4 F -0.518008 5 F -0.518008 6 F -0.518008 7 F -0.518008 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.0363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9320 YY= -41.9320 ZZ= -41.9320 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -170.4847 YYYY= -170.4847 ZZZZ= -170.4847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.6825 XXZZ= -56.6825 YYZZ= -56.6825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.533436009201D+02 E-N=-3.476114737394D+03 KE= 9.912535298998D+02 Symmetry AG KE= 5.447161390972D+02 Symmetry B1G KE= 1.277024490809D+01 Symmetry B2G KE= 1.277024490809D+01 Symmetry B3G KE= 1.277024490809D+01 Symmetry AU KE= 1.897478255994D-19 Symmetry B1U KE= 1.360755520261D+02 Symmetry B2U KE= 1.360755520261D+02 Symmetry B3U KE= 1.360755520261D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -89.34514 120.98422 2 (A1G)--O -24.76762 37.07553 3 (EG)--O -24.76762 37.08371 4 (EG)--O -24.76762 37.08371 5 (T1U)--O -24.76762 37.07766 6 (T1U)--O -24.76762 37.07766 7 (T1U)--O -24.76762 37.07766 8 (A1G)--O -8.33808 18.55518 9 (T1U)--O -6.30502 17.53152 10 (T1U)--O -6.30502 17.53152 11 (T1U)--O -6.30502 17.53152 12 (A1G)--O -1.39029 3.09049 13 (T1U)--O -1.27480 3.68624 14 (T1U)--O -1.27480 3.68624 15 (T1U)--O -1.27480 3.68624 16 (EG)--O -1.22860 4.04071 17 (EG)--O -1.22860 4.04071 18 (A1G)--O -0.82135 3.79295 19 (T1U)--O -0.66204 3.08774 20 (T1U)--O -0.66204 3.08774 21 (T1U)--O -0.66204 3.08774 22 (T2G)--O -0.54807 2.75328 23 (T2G)--O -0.54807 2.75328 24 (T2G)--O -0.54807 2.75328 25 (EG)--O -0.52122 3.30542 26 (EG)--O -0.52122 3.30542 27 (T1U)--O -0.46874 3.30570 28 (T1U)--O -0.46874 3.30570 29 (T1U)--O -0.46874 3.30570 30 (T2U)--O -0.46455 3.34893 31 (T2U)--O -0.46455 3.34893 32 (T2U)--O -0.46455 3.34893 33 (T1G)--O -0.42739 3.63184 34 (T1G)--O -0.42739 3.63184 35 (T1G)--O -0.42739 3.63184 36 (A1G)--V -0.08826 5.32574 37 (T1U)--V 0.09460 4.83241 38 (T1U)--V 0.09460 4.83241 39 (T1U)--V 0.09460 4.83241 40 (A1G)--V 0.27825 1.70490 41 (T1U)--V 0.32619 1.94655 42 (T1U)--V 0.32619 1.94655 43 (T1U)--V 0.32619 1.94655 44 (T2G)--V 0.48246 2.98131 45 (T2G)--V 0.48246 2.98131 46 (T2G)--V 0.48246 2.98131 47 (EG)--V 0.87401 3.21173 48 (EG)--V 0.87401 3.21173 49 (EG)--V 1.05628 3.74660 50 (EG)--V 1.05628 3.74660 51 (T2G)--V 1.05644 4.07217 52 (T2G)--V 1.05644 4.07217 53 (T2G)--V 1.05644 4.07217 54 (T1U)--V 1.10758 4.13976 55 (T1U)--V 1.10758 4.13976 56 (T1U)--V 1.10758 4.13976 57 (A1G)--V 1.12160 4.17585 58 (T2U)--V 1.15046 4.43025 59 (T2U)--V 1.15046 4.43025 60 (T2U)--V 1.15046 4.43025 61 (T1G)--V 1.36752 4.33570 62 (T1G)--V 1.36752 4.33570 63 (T1G)--V 1.36752 4.33570 64 (EG)--V 1.38131 3.15324 65 (EG)--V 1.38131 3.15324 66 (T1U)--V 1.47451 3.82609 67 (T1U)--V 1.47451 3.82609 68 (T1U)--V 1.47451 3.82609 69 (T2U)--V 1.64261 2.75598 70 (T2U)--V 1.64261 2.75598 71 (T2U)--V 1.64261 2.75598 72 (A2U)--V 1.67835 2.70326 73 (T2G)--V 1.78343 2.83478 74 (T2G)--V 1.78343 2.83478 75 (T2G)--V 1.78343 2.83478 76 (EU)--V 1.81327 2.84981 77 (EU)--V 1.81327 2.84981 78 (EG)--V 1.89988 3.56561 79 (EG)--V 1.89988 3.56561 80 (A2G)--V 1.91666 2.96566 81 (T2U)--V 1.95912 3.24315 82 (T2U)--V 1.95912 3.24315 83 (T2U)--V 1.95912 3.24315 84 (T1U)--V 1.96559 3.82951 85 (T1U)--V 1.96559 3.82951 86 (T1U)--V 1.96559 3.82951 87 (T1G)--V 2.01384 3.62070 88 (T1G)--V 2.01384 3.62070 89 (T1G)--V 2.01384 3.62070 90 (T2G)--V 2.04330 3.40923 91 (T2G)--V 2.04330 3.40923 92 (T2G)--V 2.04330 3.40923 93 (T1U)--V 2.05055 4.07321 94 (T1U)--V 2.05055 4.07321 95 (T1U)--V 2.05055 4.07321 96 (A1G)--V 2.30186 4.81791 97 (A1G)--V 2.46890 6.36796 98 (T1U)--V 2.49549 6.02701 99 (T1U)--V 2.49549 6.02701 100 (T1U)--V 2.49549 6.02701 101 (EG)--V 3.01010 5.74696 102 (EG)--V 3.01010 5.74696 103 (EG)--V 3.93746 10.80807 104 (EG)--V 3.93746 10.80807 105 (A1G)--V 4.26809 11.60052 106 (T1U)--V 4.86575 13.86199 107 (T1U)--V 4.86575 13.86199 108 (T1U)--V 4.86575 13.86199 109 (A1G)--V 6.02349 16.86619 Total kinetic energy from orbitals= 9.912535298998D+02 Exact polarizability: 24.107 0.000 24.107 0.000 0.000 24.107 Approx polarizability: 34.972 0.000 34.972 0.000 0.000 34.972 Full mass-weighted force constant matrix: Low frequencies --- -24.1109 -24.1109 -24.1109 -0.0017 0.0008 0.0010 Low frequencies --- 315.3117 315.3117 315.3117 Diagonal vibrational polarizability: 12.7413783 12.7413783 12.7413783 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 T2U T2U T2U Frequencies -- 315.3117 315.3117 315.3117 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 1.1129 1.1129 1.1129 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.50 0.00 -0.02 -0.01 0.00 0.50 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.01 0.02 0.00 0.50 -0.50 0.00 0.02 4 9 0.00 0.50 0.00 -0.02 -0.01 0.00 0.50 0.00 0.00 5 9 0.00 -0.50 -0.01 0.00 0.01 -0.50 0.00 0.00 -0.02 6 9 0.00 -0.50 -0.01 0.00 0.01 -0.50 0.00 0.00 -0.02 7 9 0.00 0.00 0.01 0.02 0.00 0.50 -0.50 0.00 0.02 4 5 6 T2G T2G T2G Frequencies -- 473.6883 473.6883 473.6883 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 2.5116 2.5116 2.5116 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.50 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.50 0.50 0.00 0.00 0.00 0.00 0.00 4 9 0.00 -0.50 0.00 0.00 0.00 0.00 0.50 0.00 0.00 5 9 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 -0.50 6 9 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 0.50 7 9 0.00 0.00 -0.50 -0.50 0.00 0.00 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 557.7031 557.7031 557.7031 Red. masses -- 20.1679 20.1679 20.1679 Frc consts -- 3.6959 3.6959 3.6959 IR Inten -- 25.4316 25.4316 25.4316 Atom AN X Y Z X Y Z X Y Z 1 9 -0.04 0.00 0.45 0.35 -0.01 0.05 -0.01 -0.35 0.00 2 16 0.03 0.00 0.30 -0.30 0.01 0.03 0.01 0.30 0.00 3 9 -0.04 0.00 -0.35 0.35 0.01 -0.04 -0.01 0.45 0.00 4 9 -0.04 0.00 0.45 0.35 -0.01 0.05 -0.01 -0.35 0.00 5 9 0.05 0.00 -0.35 -0.45 -0.01 -0.04 0.01 -0.35 0.00 6 9 0.05 0.00 -0.35 -0.45 -0.01 -0.04 0.01 -0.35 0.00 7 9 -0.04 0.00 -0.35 0.35 0.01 -0.04 -0.01 0.45 0.00 10 11 12 EG EG A1G Frequencies -- 648.2291 648.2291 731.0109 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 4.7035 4.7035 5.9816 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 0.41 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.56 0.00 0.00 -0.15 0.00 0.00 0.41 0.00 4 9 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 -0.41 5 9 -0.15 0.00 0.00 0.56 0.00 0.00 0.41 0.00 0.00 6 9 0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 7 9 0.00 -0.56 0.00 0.00 0.15 0.00 0.00 -0.41 0.00 13 14 15 T1U T1U T1U Frequencies -- 965.0258 965.0258 965.0258 Red. masses -- 25.6358 25.6358 25.6358 Frc consts -- 14.0661 14.0661 14.0661 IR Inten -- 364.7756 364.7756 364.7756 Atom AN X Y Z X Y Z X Y Z 1 9 -0.06 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 -0.49 2 16 0.72 0.01 -0.01 -0.01 0.72 0.00 0.01 0.00 0.72 3 9 -0.06 -0.01 0.00 0.00 -0.49 0.00 0.00 0.00 -0.06 4 9 -0.06 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 -0.49 5 9 -0.49 0.00 0.00 0.01 -0.06 0.00 -0.01 0.00 -0.06 6 9 -0.49 0.00 0.00 0.01 -0.06 0.00 -0.01 0.00 -0.06 7 9 -0.06 -0.01 0.00 0.00 -0.49 0.00 0.00 0.00 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 16 and mass 31.97207 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 -- 694.51142 694.51142 694.51142 X -0.05350 0.00000 0.99857 Y 0.99857 0.00000 0.05350 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12471 0.12471 0.12471 Rotational constants (GHZ): 2.59858 2.59858 2.59858 Zero-point vibrational energy 53608.6 (Joules/Mol) 12.81276 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 453.66 453.66 453.66 681.53 681.53 (Kelvin) 681.53 802.41 802.41 802.41 932.66 932.66 1051.76 1388.46 1388.46 1388.46 Zero-point correction= 0.020418 (Hartree/Particle) Thermal correction to Energy= 0.026240 Thermal correction to Enthalpy= 0.027184 Thermal correction to Gibbs Free Energy= -0.006526 Sum of electronic and zero-point Energies= -997.086325 Sum of electronic and thermal Energies= -997.080503 Sum of electronic and thermal Enthalpies= -997.079559 Sum of electronic and thermal Free Energies= -997.113269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.466 22.074 70.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 20.992 Vibrational 14.689 16.112 9.112 Vibration 1 0.703 1.644 1.334 Vibration 2 0.703 1.644 1.334 Vibration 3 0.703 1.644 1.334 Vibration 4 0.830 1.308 0.727 Vibration 5 0.830 1.308 0.727 Vibration 6 0.830 1.308 0.727 Vibration 7 0.913 1.123 0.528 Vibration 8 0.913 1.123 0.528 Vibration 9 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.100371D+04 3.001610 6.911463 Total V=0 0.247410D+13 12.393417 28.536898 Vib (Bot) 0.167741D-08 -8.775361 -20.206015 Vib (Bot) 1 0.597841D+00 -0.223414 -0.514430 Vib (Bot) 2 0.597841D+00 -0.223414 -0.514430 Vib (Bot) 3 0.597841D+00 -0.223414 -0.514430 Vib (Bot) 4 0.354979D+00 -0.449798 -1.035697 Vib (Bot) 5 0.354979D+00 -0.449798 -1.035697 Vib (Bot) 6 0.354979D+00 -0.449798 -1.035697 Vib (Bot) 7 0.279306D+00 -0.553919 -1.275447 Vib (Bot) 8 0.279306D+00 -0.553919 -1.275447 Vib (Bot) 9 0.279306D+00 -0.553919 -1.275447 Vib (V=0) 0.413472D+01 0.616446 1.419419 Vib (V=0) 1 0.127937D+01 0.106995 0.246366 Vib (V=0) 2 0.127937D+01 0.106995 0.246366 Vib (V=0) 3 0.127937D+01 0.106995 0.246366 Vib (V=0) 4 0.111320D+01 0.046572 0.107236 Vib (V=0) 5 0.111320D+01 0.046572 0.107236 Vib (V=0) 6 0.111320D+01 0.046572 0.107236 Vib (V=0) 7 0.107272D+01 0.030488 0.070201 Vib (V=0) 8 0.107272D+01 0.030488 0.070201 Vib (V=0) 9 0.107272D+01 0.030488 0.070201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693134D+08 7.840817 18.054148 Rotational 0.863285D+04 3.936154 9.063330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000140 -0.000000140 0.000230985 2 16 0.000000000 0.000000000 0.000000000 3 9 0.000000000 0.000230985 0.000000140 4 9 -0.000000140 0.000000140 -0.000230985 5 9 0.000230985 0.000000000 -0.000000140 6 9 -0.000230985 0.000000000 0.000000140 7 9 0.000000000 -0.000230985 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230985 RMS 0.000123467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230985 RMS 0.000123467 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 --- 0.16349 0.17949 0.19721 0.26372 0.27634 Eigenvalues --- 0.30211 0.30211 0.32698 0.36876 0.36876 Eigenvalues --- 0.36876 0.38024 0.38420 0.49434 0.56870 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 R2 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 R3 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 R4 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 R5 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 R6 3.02309 0.00023 0.00000 0.00060 0.00060 3.02369 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-4.166131D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5998 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.5998 -DE/DX = 0.0002 ! ! R3 R(2,4) 1.5998 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.5998 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.5998 -DE/DX = 0.0002 ! ! R6 R(2,7) 1.5998 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 90.0 -DE/DX = 0.0 ! ! A2 A(1,2,5) 90.0 -DE/DX = 0.0 ! ! A3 A(1,2,6) 90.0 -DE/DX = 0.0 ! ! A4 A(1,2,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,2,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,2,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,2,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,2,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,2,6) 90.0 -DE/DX = 0.0 ! ! A10 A(4,2,7) 90.0 -DE/DX = 0.0 ! ! A11 A(5,2,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,2,7) 90.0 -DE/DX = 0.0 ! ! A13 L(1,2,4,3,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(3,2,7,1,-2) 180.0 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 30 13:06:04 2008.