Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-8931.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 8932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 5-Jul-2005 ****************************************** %chk=jensenT2a.chk --------------------------------------------------------- # b3lyp/6-31+g(d) guess=read geom=checkpoint freq=noraman --------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------- Mohamed JPC A 2001 105 3259 T2a ------------------------------- Redundant internal coordinates taken from checkpoint file: jensenT2a.chk Charge = -1 Multiplicity = 1 C,0,-0.0114732408,0.1057494624,-0.4676932256 H,0,0.2574731136,0.4022831926,0.5302387793 H,0,0.1568059093,0.7749589031,-1.2918678719 H,0,-0.4510755196,-0.8601322072,-0.6420067732 Cl,0,-2.1573124794,1.0582317831,-0.1699585828 Cl,0,2.1398569368,-0.820828008,-0.7911657369 H,0,-3.8004721818,-0.4781509671,0.4270305936 O,0,-4.3744423028,-1.1038796281,0.9210251671 H,0,-3.9742859341,-1.1143228814,1.8029044942 H,0,3.7110369343,-0.0298094281,0.7302783062 O,0,4.3792106657,0.5189689905,1.196801139 H,0,4.4279544431,1.3140975383,0.6460848107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0752 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0749 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0754 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3665 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.3646 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.6049 calculate D2E/DX2 analytically ! ! R7 R(3,6) 2.5942 calculate D2E/DX2 analytically ! ! R8 R(4,6) 2.5955 calculate D2E/DX2 analytically ! ! R9 R(5,7) 2.3274 calculate D2E/DX2 analytically ! ! R10 R(6,10) 2.3257 calculate D2E/DX2 analytically ! ! R11 R(7,8) 0.9823 calculate D2E/DX2 analytically ! ! R12 R(8,9) 0.9685 calculate D2E/DX2 analytically ! ! R13 R(10,11) 0.9825 calculate D2E/DX2 analytically ! ! R14 R(11,12) 0.9684 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0504 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0243 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 89.9449 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9252 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.3034 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 90.6432 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 114.0007 calculate D2E/DX2 analytically ! ! A8 A(1,6,10) 113.0704 calculate D2E/DX2 analytically ! ! A9 A(2,6,3) 41.9845 calculate D2E/DX2 analytically ! ! A10 A(2,6,4) 41.9783 calculate D2E/DX2 analytically ! ! A11 A(2,6,10) 89.8072 calculate D2E/DX2 analytically ! ! A12 A(3,6,4) 42.0409 calculate D2E/DX2 analytically ! ! A13 A(3,6,10) 115.6872 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 129.9352 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 164.1491 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 102.9065 calculate D2E/DX2 analytically ! ! A17 A(6,10,11) 163.7499 calculate D2E/DX2 analytically ! ! A18 A(10,11,12) 102.874 calculate D2E/DX2 analytically ! ! A19 L(5,1,6,7,-1) 180.7522 calculate D2E/DX2 analytically ! ! A20 L(5,1,6,7,-2) 179.0988 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -97.6095 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,7) 142.3368 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,7) 22.4162 calculate D2E/DX2 analytically ! ! D4 D(7,5,6,10) -116.3341 calculate D2E/DX2 analytically ! ! D5 D(1,5,7,8) 77.3631 calculate D2E/DX2 analytically ! ! D6 D(1,6,10,11) -80.7711 calculate D2E/DX2 analytically ! ! D7 D(2,6,10,11) -88.2671 calculate D2E/DX2 analytically ! ! D8 D(3,6,10,11) -54.0044 calculate D2E/DX2 analytically ! ! D9 D(4,6,10,11) -101.7745 calculate D2E/DX2 analytically ! ! D10 D(5,7,8,9) -2.9242 calculate D2E/DX2 analytically ! ! D11 D(6,10,11,12) 1.8052 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 6 0 -0.011473 0.105749 -0.467693 2 1 0 0.257473 0.402283 0.530239 3 1 0 0.156806 0.774959 -1.291868 4 1 0 -0.451076 -0.860132 -0.642007 5 17 0 -2.157312 1.058232 -0.169959 6 17 0 2.139857 -0.820828 -0.791166 7 1 0 -3.800472 -0.478151 0.427031 8 8 0 -4.374442 -1.103880 0.921025 9 1 0 -3.974286 -1.114323 1.802904 10 1 0 3.711037 -0.029809 0.730278 11 8 0 4.379211 0.518969 1.196801 12 1 0 4.427954 1.314098 0.646085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075236 0.000000 3 H 1.074906 1.862550 0.000000 4 H 1.075436 1.862765 1.861548 0.000000 5 Cl 2.366536 2.598410 2.587290 2.610401 0.000000 6 Cl 2.364615 2.604895 2.594172 2.595520 4.731007 7 H 3.936748 4.153641 4.492766 3.536553 2.327411 8 O 4.735741 4.886295 5.381370 4.230282 3.283388 9 H 4.727375 4.671997 5.496628 4.295953 3.451605 10 H 3.912875 3.486233 4.167647 4.460469 6.035875 11 O 4.713746 4.176918 4.907923 5.349280 6.699625 12 H 4.733828 4.270567 4.721127 5.494669 6.640567 6 7 8 9 10 6 Cl 0.000000 7 H 6.073627 0.000000 8 O 6.741499 0.982349 0.000000 9 H 6.648164 1.525764 0.968476 0.000000 10 H 2.325749 7.530985 8.158737 7.835233 0.000000 11 O 3.280514 8.276111 8.907083 8.533224 0.982475 12 H 3.443688 8.424200 9.132601 8.822307 1.525498 11 12 11 O 0.000000 12 H 0.968449 0.000000 Stoichiometry CH7Cl2O2(1-) Framework group C1[X(CH7Cl2O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003734 -0.017730 -0.479295 2 1 0 0.240766 0.526543 0.417207 3 1 0 0.199325 0.419068 -1.441778 4 1 0 -0.431247 -0.999095 -0.413889 5 17 0 -2.149376 0.964121 -0.503380 6 17 0 2.163194 -0.981101 -0.486542 7 1 0 -3.812859 -0.379468 0.415550 8 8 0 -4.403238 -0.861715 1.035147 9 1 0 -4.031713 -0.642978 1.902366 10 1 0 3.685543 0.184462 0.829901 11 8 0 4.339035 0.839164 1.160918 12 1 0 4.406502 1.466915 0.426568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1806603 0.4736737 0.4617084 Standard basis: 6-31+G(d) (6D, 7F) There are 117 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 236.9486882080 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Initial guess read from the checkpoint file: jensenT2a.chk 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -1113.26316071 A.U. after 1 cycles Convg = 0.4257D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 117 NOA= 32 NOB= 32 NVA= 85 NVB= 85 **** Warning!!: The largest alpha MO coefficient is 0.12618868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTT 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 26 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 210 with in-core refinement. Isotropic polarizability for W= 0.000000 84.92 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.35133-101.35085 -19.03495 -19.03408 -10.13519 Alpha occ. eigenvalues -- -9.26583 -9.26534 -7.02594 -7.02546 -7.02247 Alpha occ. eigenvalues -- -7.02199 -7.02198 -7.02150 -0.88692 -0.88604 Alpha occ. eigenvalues -- -0.63608 -0.60963 -0.55511 -0.40281 -0.40198 Alpha occ. eigenvalues -- -0.33122 -0.33093 -0.27156 -0.27060 -0.20661 Alpha occ. eigenvalues -- -0.18946 -0.18842 -0.14535 -0.14394 -0.13791 Alpha occ. eigenvalues -- -0.13655 -0.12740 Alpha virt. eigenvalues -- 0.07925 0.12447 0.14452 0.16218 0.16972 Alpha virt. eigenvalues -- 0.17580 0.19117 0.19582 0.21669 0.22507 Alpha virt. eigenvalues -- 0.22855 0.24798 0.25254 0.27546 0.27671 Alpha virt. eigenvalues -- 0.28302 0.28689 0.29429 0.30648 0.31568 Alpha virt. eigenvalues -- 0.32884 0.33173 0.34369 0.34764 0.36235 Alpha virt. eigenvalues -- 0.37497 0.40924 0.42500 0.71233 0.71503 Alpha virt. eigenvalues -- 0.74860 0.75612 0.77412 0.79578 0.80687 Alpha virt. eigenvalues -- 0.85298 0.85836 0.89400 0.94438 0.95594 Alpha virt. eigenvalues -- 1.01471 1.01517 1.03300 1.04243 1.05401 Alpha virt. eigenvalues -- 1.05507 1.06967 1.07797 1.11734 1.11955 Alpha virt. eigenvalues -- 1.12669 1.12846 1.21164 1.24107 1.24222 Alpha virt. eigenvalues -- 1.25466 1.25944 1.28370 1.28468 1.35204 Alpha virt. eigenvalues -- 1.35836 1.40304 1.47687 1.52213 1.52618 Alpha virt. eigenvalues -- 1.78288 1.78947 1.84568 1.84657 1.85513 Alpha virt. eigenvalues -- 1.85610 1.88858 1.88978 2.14685 2.34399 Alpha virt. eigenvalues -- 2.34757 2.41232 2.41509 2.75544 2.75655 Alpha virt. eigenvalues -- 3.88741 3.89336 4.31889 4.50581 4.51445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442508 0.389448 0.392222 0.389271 -0.008856 -0.010895 2 H 0.389448 0.448945 -0.021046 -0.020797 -0.037828 -0.031189 3 H 0.392222 -0.021046 0.448762 -0.020733 -0.035844 -0.035826 4 H 0.389271 -0.020797 -0.020733 0.446488 -0.030758 -0.037512 5 Cl -0.008856 -0.037828 -0.035844 -0.030758 17.652181 0.025478 6 Cl -0.010895 -0.031189 -0.035826 -0.037512 0.025478 17.652534 7 H -0.002353 0.000041 0.000030 -0.000098 0.064861 -0.000052 8 O -0.008204 -0.000120 -0.000038 0.000194 -0.042446 -0.000097 9 H -0.000658 0.000002 0.000000 -0.000005 0.002532 -0.000014 10 H -0.002582 -0.000111 0.000042 0.000031 -0.000054 0.065384 11 O -0.008412 0.000236 -0.000118 -0.000040 -0.000128 -0.041887 12 H -0.000845 -0.000005 0.000002 0.000000 -0.000017 0.002730 7 8 9 10 11 12 1 C -0.002353 -0.008204 -0.000658 -0.002582 -0.008412 -0.000845 2 H 0.000041 -0.000120 0.000002 -0.000111 0.000236 -0.000005 3 H 0.000030 -0.000038 0.000000 0.000042 -0.000118 0.000002 4 H -0.000098 0.000194 -0.000005 0.000031 -0.000040 0.000000 5 Cl 0.064861 -0.042446 0.002532 -0.000054 -0.000128 -0.000017 6 Cl -0.000052 -0.000097 -0.000014 0.065384 -0.041887 0.002730 7 H 0.289539 0.183474 -0.017388 0.000000 0.000000 0.000000 8 O 0.183474 8.616997 0.212499 0.000000 0.000000 0.000000 9 H -0.017388 0.212499 0.357677 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.289573 0.183304 -0.017516 11 O 0.000000 0.000000 0.000000 0.183304 8.617188 0.212467 12 H 0.000000 0.000000 0.000000 -0.017516 0.212467 0.358053 Mulliken atomic charges: 1 1 C -0.570645 2 H 0.272425 3 H 0.272548 4 H 0.273958 5 Cl -0.589122 6 Cl -0.588655 7 H 0.481947 8 O -0.962260 9 H 0.445354 10 H 0.481930 11 O -0.962610 12 H 0.445131 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248286 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.589122 6 Cl -0.588655 7 H 0.000000 8 O -0.034959 9 H 0.000000 10 H 0.000000 11 O -0.035549 12 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 1.198933 2 H -0.021941 3 H -0.020927 4 H -0.018006 5 Cl -1.062047 6 Cl -1.061921 7 H 0.437240 8 O -0.703913 9 H 0.259845 10 H 0.436142 11 O -0.703223 12 H 0.259817 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.138059 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -1.062047 6 Cl -1.061921 7 H 0.000000 8 O -0.006828 9 H 0.000000 10 H 0.000000 11 O -0.007264 12 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2355.5269 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6621 Y= 1.2203 Z= 0.0189 Tot= 1.3885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.5127 YY= -58.8937 ZZ= -53.4120 XY= 5.2393 XZ= -9.7855 YZ= -1.8208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2399 YY= 17.3791 ZZ= 22.8608 XY= 5.2393 XZ= -9.7855 YZ= -1.8208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.0304 YYY= 7.1944 ZZZ= 11.0175 XYY= 17.1771 XXY= 33.1481 XXZ= -46.8234 XZZ= -28.5709 YZZ= -4.9396 YYZ= 1.0722 XYZ= -23.8120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3801.9601 YYYY= -313.7112 ZZZZ= -216.0644 XXXY= -95.6819 XXXZ= -155.6951 YYYX= 47.7580 YYYZ= 1.4904 ZZZX= -70.1256 ZZZY= -15.3047 XXYY= -524.8041 XXZZ= -524.1211 YYZZ= -96.9047 XXYZ= -24.9271 YYXZ= -0.5921 ZZXY= -1.3028 N-N= 2.369486882080D+02 E-N=-3.125009891099D+03 KE= 1.108490767473D+03 Exact polarizability: 133.232 -23.569 66.739 -0.229 -0.290 54.798 Approx polarizability: 166.870 -37.698 85.728 0.673 -0.979 67.399 Full mass-weighted force constant matrix: Low frequencies --- -344.3493 -6.3798 -0.0058 -0.0047 -0.0042 1.1432 Low frequencies --- 6.6848 9.3918 15.0470 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 861.9909658 464.9425060 129.1263508 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 -- -344.3492 8.6591 14.8746 Red. masses -- 12.5616 7.2390 5.1611 Frc consts -- 0.8776 0.0003 0.0007 IR Inten -- 1104.2406 0.7462 0.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.85 -0.38 0.00 0.00 0.00 0.13 0.06 -0.06 0.01 2 1 0.08 -0.04 0.00 0.07 0.11 0.05 0.01 -0.32 0.19 3 1 0.05 -0.03 0.00 -0.05 -0.13 0.07 0.17 0.20 0.15 4 1 0.09 -0.04 0.00 -0.01 0.02 0.29 0.01 -0.06 -0.30 5 17 -0.16 0.06 0.00 0.03 0.05 0.15 0.11 0.05 0.09 6 17 -0.16 0.06 -0.01 -0.02 -0.05 0.12 0.02 -0.15 -0.07 7 1 -0.04 0.11 -0.02 -0.10 -0.05 -0.22 0.04 0.07 -0.01 8 8 0.02 0.00 -0.01 -0.19 -0.09 -0.34 0.01 0.05 -0.05 9 1 -0.02 0.10 -0.02 -0.35 -0.11 -0.27 0.03 -0.05 -0.03 10 1 -0.05 0.08 0.07 0.13 0.08 -0.17 -0.17 0.08 -0.07 11 8 0.02 0.01 0.01 0.19 0.10 -0.32 -0.33 0.21 -0.02 12 1 -0.04 0.07 0.05 0.15 0.00 -0.41 -0.54 0.34 0.08 4 5 6 A A A Frequencies -- 16.9546 30.8772 83.9237 Red. masses -- 8.3182 1.1217 1.0891 Frc consts -- 0.0014 0.0006 0.0045 IR Inten -- 0.3153 0.2091 42.4501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 2 1 -0.08 0.06 0.02 0.21 0.43 -0.32 0.02 0.07 -0.06 3 1 -0.01 0.04 0.02 -0.20 -0.47 -0.26 -0.04 -0.10 -0.05 4 1 -0.15 0.09 0.01 0.02 0.03 0.57 -0.01 0.00 0.10 5 17 -0.02 0.20 -0.08 0.01 0.01 0.02 0.00 0.00 -0.01 6 17 -0.15 -0.08 0.13 0.00 -0.01 -0.02 0.00 0.00 0.00 7 1 0.27 -0.07 -0.02 0.02 -0.02 -0.01 -0.05 0.06 0.01 8 8 0.43 -0.27 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 9 1 0.55 -0.41 -0.03 -0.05 0.08 0.00 0.18 -0.26 -0.01 10 1 -0.07 -0.02 -0.02 -0.05 0.01 0.02 0.18 -0.10 -0.09 11 8 -0.04 -0.02 -0.08 -0.06 0.01 0.03 0.06 -0.02 -0.01 12 1 -0.04 -0.08 -0.14 0.03 -0.05 -0.02 -0.63 0.51 0.38 7 8 9 A A A Frequencies -- 87.4628 141.4831 143.1176 Red. masses -- 1.0869 6.9093 6.1040 Frc consts -- 0.0049 0.0815 0.0737 IR Inten -- 156.2464 1.1343 3.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.05 0.06 -0.16 0.17 0.20 0.06 2 1 0.02 0.03 -0.03 0.07 0.05 -0.16 0.12 0.22 0.06 3 1 0.00 -0.03 -0.03 0.09 0.06 -0.16 0.18 0.20 0.06 4 1 0.01 0.00 0.02 -0.01 0.09 -0.17 0.17 0.20 0.06 5 17 0.00 0.00 0.00 0.02 0.17 -0.07 0.07 0.01 -0.07 6 17 0.01 0.00 0.00 0.02 -0.14 -0.03 0.07 0.09 0.09 7 1 -0.14 0.17 0.03 -0.30 -0.28 0.18 -0.16 -0.16 0.09 8 8 -0.05 0.03 0.01 -0.28 -0.26 0.21 -0.15 -0.13 0.11 9 1 0.51 -0.75 -0.03 -0.44 0.01 0.21 -0.18 -0.06 0.10 10 1 -0.06 0.05 0.03 0.18 0.12 0.15 -0.24 -0.24 -0.24 11 8 -0.02 0.02 0.01 0.16 0.15 0.13 -0.26 -0.24 -0.20 12 1 0.24 -0.18 -0.14 0.22 0.07 0.07 -0.40 -0.11 -0.11 10 11 12 A A A Frequencies -- 195.0486 199.7562 212.2096 Red. masses -- 4.6012 4.8779 24.2997 Frc consts -- 0.1031 0.1147 0.6447 IR Inten -- 12.5058 20.7612 2.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.48 0.17 0.44 0.02 -0.01 -0.03 0.17 2 1 -0.01 -0.04 0.49 0.19 0.44 0.02 0.00 -0.05 0.18 3 1 -0.01 -0.01 0.49 0.17 0.44 0.02 0.01 -0.03 0.19 4 1 -0.02 -0.02 0.48 0.18 0.44 0.03 -0.05 -0.01 0.16 5 17 -0.04 0.04 -0.11 -0.06 -0.12 0.02 0.55 -0.16 -0.07 6 17 0.04 -0.03 -0.11 -0.07 -0.12 -0.03 -0.54 0.18 -0.08 7 1 -0.07 0.02 0.00 0.07 -0.01 -0.06 -0.02 -0.18 0.10 8 8 -0.02 -0.02 0.01 0.05 0.05 -0.04 -0.11 -0.09 0.08 9 1 0.02 -0.04 0.00 0.10 0.03 -0.05 -0.16 -0.08 0.10 10 1 0.05 0.02 -0.03 0.10 0.01 0.02 0.00 0.18 0.10 11 8 0.02 0.03 0.02 0.05 0.05 0.04 0.10 0.09 0.07 12 1 0.11 0.00 0.01 0.04 0.06 0.05 0.18 0.07 0.07 13 14 15 A A A Frequencies -- 273.4152 276.6814 610.1277 Red. masses -- 1.0307 1.0314 1.0560 Frc consts -- 0.0454 0.0465 0.2316 IR Inten -- 78.1547 87.9507 160.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 17 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 17 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.38 -0.25 -0.49 0.02 0.02 0.03 -0.58 0.78 0.05 8 8 -0.02 -0.01 0.03 0.00 0.00 0.00 0.03 -0.04 0.00 9 1 0.54 0.39 -0.31 -0.03 -0.03 0.02 -0.11 0.15 0.01 10 1 0.00 -0.02 0.04 0.09 -0.32 0.58 -0.06 0.05 0.03 11 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 12 1 -0.03 -0.02 -0.02 -0.52 -0.36 -0.38 -0.01 0.01 0.01 16 17 18 A A A Frequencies -- 613.6360 944.7328 945.8668 Red. masses -- 1.0552 1.0122 1.0122 Frc consts -- 0.2341 0.5323 0.5335 IR Inten -- 116.0163 0.0051 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 -0.63 0.28 0.00 -0.40 0.18 0.00 3 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.75 -0.33 0.00 4 1 0.01 -0.01 -0.01 0.66 -0.29 0.00 -0.35 0.16 0.00 5 17 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 17 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 7 1 -0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.72 -0.53 -0.39 0.00 0.00 0.00 0.01 0.00 0.00 11 8 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1072.0160 1424.1306 1424.5026 Red. masses -- 1.0448 1.1039 1.1037 Frc consts -- 0.7074 1.3192 1.3195 IR Inten -- 153.8211 4.8097 4.5688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 -0.09 0.00 0.00 0.00 -0.09 2 1 0.52 -0.23 0.00 0.22 0.48 -0.41 -0.17 -0.38 0.20 3 1 0.53 -0.23 0.00 0.26 0.58 0.36 0.14 0.32 0.09 4 1 0.53 -0.23 0.00 -0.03 -0.07 0.07 0.02 0.05 0.80 5 17 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1704.5965 1705.7174 3221.8684 Red. masses -- 1.0810 1.0807 1.0078 Frc consts -- 1.8506 1.8526 6.1639 IR Inten -- 238.6073 52.2869 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.29 -0.48 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.23 0.51 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.24 0.53 -0.04 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.19 -0.42 0.28 0.18 0.39 0.00 0.00 0.00 8 8 0.04 0.03 0.01 -0.04 -0.03 -0.01 0.00 0.00 0.00 9 1 -0.34 -0.27 0.21 0.32 0.25 -0.19 0.00 0.00 0.00 10 1 -0.05 0.26 -0.44 -0.05 0.27 -0.47 0.00 0.00 0.00 11 8 0.02 0.00 0.04 0.02 0.00 0.04 0.00 0.00 0.00 12 1 -0.30 -0.24 -0.24 -0.32 -0.25 -0.25 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3416.7315 3419.2830 3551.4867 Red. masses -- 1.1234 1.1234 1.0577 Frc consts -- 7.7271 7.7384 7.8599 IR Inten -- 5.2152 4.7717 956.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.03 0.01 0.03 -0.10 0.00 0.00 0.00 2 1 0.14 0.33 0.55 0.11 0.25 0.39 0.00 0.00 0.00 3 1 0.01 0.03 -0.09 -0.15 -0.33 0.73 0.00 0.00 0.00 4 1 0.30 0.68 -0.05 -0.13 -0.29 0.01 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.24 -0.34 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.10 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.58 0.24 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 0.11 28 29 30 A A A Frequencies -- 3555.7402 3808.1606 3808.5017 Red. masses -- 1.0575 1.0694 1.0695 Frc consts -- 7.8776 9.1372 9.1397 IR Inten -- 262.6305 91.4938 28.3215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.48 -0.39 0.56 0.10 0.08 -0.07 0.07 0.06 -0.06 8 8 0.03 0.03 -0.02 0.01 0.01 0.05 0.01 0.00 0.04 9 1 -0.04 -0.02 -0.16 -0.29 -0.17 -0.71 -0.21 -0.12 -0.53 10 1 0.34 0.35 0.15 0.07 0.06 0.05 -0.10 -0.09 -0.07 11 8 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 0.01 0.04 -0.03 12 1 -0.02 -0.08 0.07 0.05 0.39 -0.44 -0.07 -0.52 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 120.98231 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 567.410863810.093443908.83343 X 0.99984 0.01733 -0.00499 Y -0.01744 0.99960 -0.02236 Z 0.00460 0.02245 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15265 0.02273 0.02216 Rotational constants (GHZ): 3.18066 0.47367 0.46171 1 imaginary frequencies ignored. Zero-point vibrational energy 220780.2 (Joules/Mol) 52.76773 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.46 21.40 24.39 44.43 120.75 (Kelvin) 125.84 203.56 205.91 280.63 287.40 305.32 393.38 398.08 877.84 882.88 1359.26 1360.89 1542.39 2049.00 2049.54 2452.53 2454.14 4635.54 4915.91 4919.58 5109.79 5115.91 5479.09 5479.58 Zero-point correction= 0.084091 (Hartree/Particle) Thermal correction to Energy= 0.096398 Thermal correction to Enthalpy= 0.097342 Thermal correction to Gibbs Free Energy= 0.039003 Sum of electronic and zero-point Energies= -1113.179070 Sum of electronic and thermal Energies= -1113.166763 Sum of electronic and thermal Enthalpies= -1113.165818 Sum of electronic and thermal Free Energies= -1113.224157 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.491 34.060 122.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.286 Rotational 0.889 2.981 30.514 Vibrational 58.713 28.098 51.985 Vibration 1 0.593 1.987 8.297 Vibration 2 0.593 1.986 7.222 Vibration 3 0.593 1.986 6.962 Vibration 4 0.594 1.984 5.772 Vibration 5 0.601 1.960 3.797 Vibration 6 0.601 1.958 3.716 Vibration 7 0.615 1.912 2.784 Vibration 8 0.616 1.910 2.762 Vibration 9 0.636 1.847 2.179 Vibration 10 0.638 1.840 2.135 Vibration 11 0.643 1.822 2.025 Vibration 12 0.676 1.722 1.575 Vibration 13 0.678 1.717 1.554 Vibration 14 0.969 1.010 0.433 Vibration 15 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.114748D-17 -17.940254 -41.308962 Total V=0 0.547916D+21 20.738714 47.752653 Vib (Bot) 0.210824D-31 -31.676079 -72.936867 Vib (Bot) 1 0.239296D+02 1.378936 3.175117 Vib (Bot) 2 0.139284D+02 1.143903 2.633933 Vib (Bot) 3 0.122189D+02 1.087032 2.502984 Vib (Bot) 4 0.670504D+01 0.826402 1.902860 Vib (Bot) 5 0.245241D+01 0.389593 0.897072 Vib (Bot) 6 0.235180D+01 0.371400 0.855180 Vib (Bot) 7 0.143660D+01 0.157335 0.362276 Vib (Bot) 8 0.141955D+01 0.152151 0.350342 Vib (Bot) 9 0.102420D+01 0.010384 0.023911 Vib (Bot) 10 0.998287D+00 -0.000745 -0.001715 Vib (Bot) 11 0.935111D+00 -0.029137 -0.067090 Vib (Bot) 12 0.705606D+00 -0.151438 -0.348699 Vib (Bot) 13 0.696096D+00 -0.157331 -0.362268 Vib (Bot) 14 0.242183D+00 -0.615857 -1.418063 Vib (Bot) 15 0.239917D+00 -0.619938 -1.427460 Vib (V=0) 0.100667D+08 7.002889 16.124748 Vib (V=0) 1 0.244349D+02 1.388010 3.196010 Vib (V=0) 2 0.144374D+02 1.159489 2.669823 Vib (V=0) 3 0.127291D+02 1.104798 2.543892 Vib (V=0) 4 0.722366D+01 0.858757 1.977362 Vib (V=0) 5 0.300286D+01 0.477535 1.099566 Vib (V=0) 6 0.290436D+01 0.463051 1.066213 Vib (V=0) 7 0.202112D+01 0.305592 0.703652 Vib (V=0) 8 0.200503D+01 0.302122 0.695661 Vib (V=0) 9 0.163973D+01 0.214772 0.494531 Vib (V=0) 10 0.161650D+01 0.208576 0.480264 Vib (V=0) 11 0.156039D+01 0.193234 0.444938 Vib (V=0) 12 0.136480D+01 0.135069 0.311008 Vib (V=0) 13 0.135706D+01 0.132599 0.305320 Vib (V=0) 14 0.105556D+01 0.023485 0.054076 Vib (V=0) 15 0.105458D+01 0.023080 0.053144 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523044D+08 7.718538 17.772590 Rotational 0.104061D+07 6.017287 13.855314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000751 0.000000407 0.000001261 2 1 0.000000053 0.000000546 0.000000620 3 1 0.000000669 0.000000099 -0.000001985 4 1 -0.000000575 -0.000003033 0.000000323 5 17 0.000000143 -0.000001428 -0.000002818 6 17 0.000000713 -0.000000324 0.000001439 7 1 0.000000497 -0.000002178 -0.000001463 8 8 -0.000000389 0.000000382 -0.000001106 9 1 -0.000000190 -0.000000794 -0.000001171 10 1 -0.000000137 0.000002032 0.000002060 11 8 -0.000000879 0.000002167 0.000001730 12 1 -0.000000655 0.000002125 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002042 RMS 0.000000536 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 --- -0.01808 0.00008 0.00012 0.00038 0.00064 Eigenvalues --- 0.00143 0.00236 0.00264 0.00488 0.00693 Eigenvalues --- 0.00735 0.01514 0.01636 0.01669 0.01797 Eigenvalues --- 0.02183 0.03774 0.05675 0.06688 0.06707 Eigenvalues --- 0.09712 0.15420 0.15445 0.32903 0.36645 Eigenvalues --- 0.37105 0.47009 0.47073 0.52162 0.52169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.018076 Eigenvector: 1 R1 0.00206 R2 0.00179 R3 0.00197 R4 0.66430 R5 -0.59166 R6 -0.10564 R7 -0.10272 R8 -0.10888 R9 -0.05554 R10 0.05624 R11 0.00798 R12 -0.00016 R13 -0.00811 R14 0.00013 A1 -0.00039 A2 -0.00083 A3 -0.23272 A4 -0.00031 A5 -0.23861 A6 -0.22964 A7 0.02225 A8 -0.00647 A9 0.01692 A10 0.01732 A11 -0.01530 A12 0.01723 A13 -0.00553 A14 0.00120 A15 -0.01349 A16 -0.01124 A17 0.01090 A18 0.01135 A19 0.00295 A20 -0.00566 D1 0.00341 D2 -0.00154 D3 -0.00155 D4 -0.00229 D5 0.01901 D6 0.00514 D7 0.00206 D8 0.01517 D9 -0.00340 D10 0.03036 D11 0.03174 Angle between quadratic step and forces= 78.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00129500 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 0.00000 0.00000 0.00000 0.00000 2.03190 R2 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 R3 2.03228 0.00000 0.00000 0.00000 0.00000 2.03228 R4 4.47211 0.00000 0.00000 0.00000 0.00000 4.47211 R5 4.46847 0.00000 0.00000 -0.00002 -0.00002 4.46845 R6 4.92254 0.00000 0.00000 -0.00001 -0.00001 4.92253 R7 4.90228 0.00000 0.00000 0.00000 0.00000 4.90227 R8 4.90482 0.00000 0.00000 -0.00001 -0.00001 4.90481 R9 4.39817 0.00000 0.00000 -0.00001 -0.00001 4.39816 R10 4.39503 0.00000 0.00000 0.00000 0.00000 4.39503 R11 1.85637 0.00000 0.00000 0.00000 0.00000 1.85637 R12 1.83015 0.00000 0.00000 0.00000 0.00000 1.83015 R13 1.85661 0.00000 0.00000 0.00000 0.00000 1.85661 R14 1.83010 0.00000 0.00000 0.00000 0.00000 1.83010 A1 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A2 2.09482 0.00000 0.00000 0.00000 0.00000 2.09482 A3 1.56983 0.00000 0.00000 0.00002 0.00002 1.56986 A4 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A5 1.55864 0.00000 0.00000 -0.00002 -0.00002 1.55862 A6 1.58202 0.00000 0.00000 -0.00002 -0.00002 1.58200 A7 1.98969 0.00000 0.00000 -0.00003 -0.00003 1.98965 A8 1.97345 0.00000 0.00000 -0.00022 -0.00022 1.97323 A9 0.73277 0.00000 0.00000 0.00000 0.00000 0.73277 A10 0.73266 0.00000 0.00000 0.00000 0.00000 0.73266 A11 1.56743 0.00000 0.00000 -0.00019 -0.00019 1.56725 A12 0.73375 0.00000 0.00000 0.00000 0.00000 0.73375 A13 2.01912 0.00000 0.00000 -0.00030 -0.00030 2.01882 A14 2.26780 0.00000 0.00000 -0.00011 -0.00011 2.26768 A15 2.86494 0.00000 0.00000 0.00018 0.00018 2.86512 A16 1.79606 0.00000 0.00000 0.00002 0.00002 1.79608 A17 2.85797 0.00000 0.00000 0.00006 0.00006 2.85803 A18 1.79549 0.00000 0.00000 0.00001 0.00001 1.79550 A19 3.15472 0.00000 0.00000 0.00001 0.00001 3.15473 A20 3.12586 0.00000 0.00000 0.00000 0.00000 3.12586 D1 -1.70361 0.00000 0.00000 0.00174 0.00174 -1.70187 D2 2.48425 0.00000 0.00000 0.00174 0.00174 2.48599 D3 0.39124 0.00000 0.00000 0.00174 0.00174 0.39297 D4 -2.03041 0.00000 0.00000 0.00148 0.00148 -2.02894 D5 1.35024 0.00000 0.00000 -0.00170 -0.00170 1.34854 D6 -1.40972 0.00000 0.00000 0.00049 0.00049 -1.40924 D7 -1.54055 0.00000 0.00000 0.00038 0.00038 -1.54017 D8 -0.94255 0.00000 0.00000 0.00044 0.00044 -0.94211 D9 -1.77630 0.00000 0.00000 0.00063 0.00063 -1.77567 D10 -0.05104 0.00000 0.00000 -0.00028 -0.00028 -0.05132 D11 0.03151 0.00000 0.00000 -0.00011 -0.00011 0.03140 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-1.380860D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0752 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0749 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0754 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3665 -DE/DX = 0.0 ! ! R5 R(1,6) 2.3646 -DE/DX = 0.0 ! ! R6 R(2,6) 2.6049 -DE/DX = 0.0 ! ! R7 R(3,6) 2.5942 -DE/DX = 0.0 ! ! R8 R(4,6) 2.5955 -DE/DX = 0.0 ! ! R9 R(5,7) 2.3274 -DE/DX = 0.0 ! ! R10 R(6,10) 2.3257 -DE/DX = 0.0 ! ! R11 R(7,8) 0.9823 -DE/DX = 0.0 ! ! R12 R(8,9) 0.9685 -DE/DX = 0.0 ! ! R13 R(10,11) 0.9825 -DE/DX = 0.0 ! ! R14 R(11,12) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0504 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0243 -DE/DX = 0.0 ! ! A3 A(2,1,5) 89.9449 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9252 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.3034 -DE/DX = 0.0 ! ! A6 A(4,1,5) 90.6432 -DE/DX = 0.0 ! ! A7 A(1,5,7) 114.0007 -DE/DX = 0.0 ! ! A8 A(1,6,10) 113.0704 -DE/DX = 0.0 ! ! A9 A(2,6,3) 41.9845 -DE/DX = 0.0 ! ! A10 A(2,6,4) 41.9783 -DE/DX = 0.0 ! ! A11 A(2,6,10) 89.8072 -DE/DX = 0.0 ! ! A12 A(3,6,4) 42.0409 -DE/DX = 0.0 ! ! A13 A(3,6,10) 115.6872 -DE/DX = 0.0 ! ! A14 A(4,6,10) 129.9352 -DE/DX = 0.0 ! ! A15 A(5,7,8) 164.1491 -DE/DX = 0.0 ! ! A16 A(7,8,9) 102.9065 -DE/DX = 0.0 ! ! A17 A(6,10,11) 163.7499 -DE/DX = 0.0 ! ! A18 A(10,11,12) 102.874 -DE/DX = 0.0 ! ! A19 L(5,1,6,7,-1) 180.7522 -DE/DX = 0.0 ! ! A20 L(5,1,6,7,-2) 179.0988 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -97.6095 -DE/DX = 0.0 ! ! D2 D(3,1,5,7) 142.3368 -DE/DX = 0.0 ! ! D3 D(4,1,5,7) 22.4162 -DE/DX = 0.0 ! ! D4 D(7,5,6,10) -116.3341 -DE/DX = 0.0 ! ! D5 D(1,5,7,8) 77.3631 -DE/DX = 0.0 ! ! D6 D(1,6,10,11) -80.7711 -DE/DX = 0.0 ! ! D7 D(2,6,10,11) -88.2671 -DE/DX = 0.0 ! ! D8 D(3,6,10,11) -54.0044 -DE/DX = 0.0 ! ! D9 D(4,6,10,11) -101.7745 -DE/DX = 0.0 ! ! D10 D(5,7,8,9) -2.9242 -DE/DX = 0.0 ! ! 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 9 minutes 5.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 5 14:24:03 2005.