Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 3\da\maleic.chk Default route: MaxDisk=10GB ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13182 -0.15885 0.00003 C 0.66766 1.25819 0.0001 C -0.66763 1.2582 0.00006 C -1.13181 -0.15883 -0.00005 O -0.00001 -0.97197 -0.00006 H 1.35976 2.0894 0.00017 H -1.35972 2.08942 0.00009 O -2.24543 -0.5997 -0.00011 O 2.2454 -0.59972 0.00003 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131817 -0.158847 0.000026 2 6 0 0.667663 1.258192 0.000099 3 6 0 -0.667634 1.258203 0.000056 4 6 0 -1.131806 -0.158830 -0.000046 5 8 0 -0.000007 -0.971973 -0.000061 6 1 0 1.359759 2.089404 0.000172 7 1 0 -1.359718 2.089425 0.000086 8 8 0 -2.245425 -0.599701 -0.000108 9 8 0 2.245396 -0.599718 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491120 0.000000 3 C 2.290427 1.335298 0.000000 4 C 2.263623 2.290424 1.491120 0.000000 5 O 1.393628 2.327965 2.327962 1.393618 0.000000 6 H 2.259777 1.081624 2.191169 3.355958 3.349775 7 H 3.355961 2.191169 1.081624 2.259778 3.349772 8 O 3.405895 3.455120 2.437464 1.197712 2.276069 9 O 1.197675 2.437431 3.455085 3.405859 2.276051 6 7 8 9 6 H 0.000000 7 H 2.719477 0.000000 8 O 4.497626 2.831232 0.000000 9 O 2.831207 4.497592 4.490821 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 -1.131817 0.158847 0.000026 2 6 0 -0.667663 -1.258192 0.000099 3 6 0 0.667634 -1.258203 0.000056 4 6 0 1.131806 0.158830 -0.000046 5 8 0 0.000007 0.971973 -0.000061 6 1 0 -1.359759 -2.089404 0.000172 7 1 0 1.359718 -2.089425 0.000086 8 8 0 2.245425 0.599701 -0.000108 9 8 0 -2.245396 0.599718 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8442256 2.4478621 1.8030093 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.7755330724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.116048685326 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.13D-01 Max=4.19D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=3.92D-02 Max=2.11D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=4.75D-03 Max=3.34D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.06D-03 Max=7.78D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.64D-04 Max=8.27D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.76D-05 Max=8.73D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.96D-06 Max=1.02D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.43D-07 Max=1.19D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 8 RMS=2.79D-08 Max=1.76D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=1.98D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 40.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57900 -1.48480 -1.41670 -1.28583 -0.99214 Alpha occ. eigenvalues -- -0.86083 -0.84286 -0.69774 -0.66854 -0.65952 Alpha occ. eigenvalues -- -0.61801 -0.57528 -0.57327 -0.57071 -0.48295 Alpha occ. eigenvalues -- -0.45051 -0.44496 -0.44243 Alpha virt. eigenvalues -- -0.05475 0.03785 0.03856 0.04273 0.06909 Alpha virt. eigenvalues -- 0.08294 0.12706 0.13050 0.13950 0.18330 Alpha virt. eigenvalues -- 0.20556 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.667887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174347 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.667898 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.813473 0.000000 0.000000 8 O 0.000000 6.219617 0.000000 9 O 0.000000 0.000000 6.219596 Mulliken charges: 1 1 C 0.332113 2 C -0.174347 3 C -0.174333 4 C 0.332102 5 O -0.249375 6 H 0.186527 7 H 0.186527 8 O -0.219617 9 O -0.219596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332113 2 C 0.012180 3 C 0.012194 4 C 0.332102 5 O -0.249375 8 O -0.219617 9 O -0.219596 APT charges: 1 1 C 1.211300 2 C -0.253537 3 C -0.253512 4 C 1.211248 5 O -0.897188 6 H 0.197999 7 H 0.197997 8 O -0.707145 9 O -0.707156 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.211300 2 C -0.055538 3 C -0.055514 4 C 1.211248 5 O -0.897188 8 O -0.707145 9 O -0.707156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -3.9308 Z= 0.0002 Tot= 3.9308 N-N= 1.777755330724D+02 E-N=-3.026257629129D+02 KE=-2.386529769141D+01 Exact polarizability: 77.844 0.000 35.121 -0.002 -0.002 7.946 Approx polarizability: 71.339 0.000 25.527 -0.002 -0.001 6.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -152.9048 -111.5588 -99.2131 -0.0168 -0.0008 0.0005 Low frequencies --- 43.6955 125.1323 333.1450 Diagonal vibrational polarizability: 10.6054489 10.4088051 206.5699121 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 -- 15.3954 124.1247 333.1450 Red. masses -- 15.6972 3.7451 13.3066 Frc consts -- 0.0022 0.0340 0.8701 IR Inten -- 1.7790 0.0000 29.6901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.15 0.01 0.21 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.27 0.02 0.21 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.27 -0.02 0.21 0.00 4 6 0.00 0.00 0.14 0.00 0.00 -0.16 -0.01 0.21 0.00 5 8 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.30 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 0.62 -0.03 0.26 0.00 7 1 0.00 0.00 -0.06 0.00 0.00 -0.62 0.03 0.26 0.00 8 8 0.00 0.00 -0.49 0.00 0.00 0.14 0.27 -0.48 0.00 9 8 0.00 0.00 -0.49 0.00 0.00 -0.14 -0.27 -0.48 0.00 4 5 6 A A A Frequencies -- 473.6744 531.3612 663.7907 Red. masses -- 6.4760 3.2054 3.3562 Frc consts -- 0.8561 0.5332 0.8713 IR Inten -- 6.5947 3.5792 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.25 0.00 0.00 0.00 0.27 0.00 0.00 0.30 2 6 -0.13 0.16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 3 6 -0.13 -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 4 6 0.13 -0.25 0.00 0.00 0.00 0.27 0.00 0.00 -0.30 5 8 0.22 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 6 1 -0.38 0.37 0.00 0.00 0.00 -0.64 0.00 0.00 -0.63 7 1 -0.38 -0.37 0.00 0.00 0.00 -0.64 0.00 0.00 0.63 8 8 -0.08 0.25 0.00 0.00 0.00 -0.06 0.00 0.00 0.07 9 8 -0.08 -0.25 0.00 0.00 0.00 -0.06 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 691.4611 779.4527 875.4104 Red. masses -- 11.1571 7.9964 1.5948 Frc consts -- 3.1430 2.8624 0.7201 IR Inten -- 0.0629 2.9414 120.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.37 -0.02 0.00 -0.11 0.21 0.00 0.00 0.00 -0.11 2 6 -0.03 0.13 0.00 0.37 0.22 0.00 0.00 0.00 0.11 3 6 0.03 0.13 0.00 0.37 -0.22 0.00 0.00 0.00 0.11 4 6 0.37 -0.02 0.00 -0.11 -0.21 0.00 0.00 0.00 -0.11 5 8 0.00 -0.37 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 6 1 0.31 -0.16 0.00 0.41 0.19 0.00 0.00 0.00 -0.69 7 1 -0.31 -0.16 0.00 0.41 -0.19 0.00 0.00 0.00 -0.69 8 8 0.38 0.11 0.00 -0.20 -0.11 0.00 0.00 0.00 0.02 9 8 -0.38 0.11 0.00 -0.20 0.11 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 950.8068 1049.0181 1076.3122 Red. masses -- 1.7453 1.9199 1.0992 Frc consts -- 0.9296 1.2448 0.7502 IR Inten -- 0.0000 12.3149 9.6044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.02 0.08 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 -0.17 -0.04 -0.11 0.00 0.01 0.04 0.00 3 6 0.00 0.00 0.17 -0.04 0.11 0.00 -0.01 0.04 0.00 4 6 0.00 0.00 -0.06 -0.02 -0.08 0.00 -0.01 -0.02 0.00 5 8 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.04 0.00 6 1 0.00 0.00 0.68 0.45 -0.51 0.00 0.56 -0.42 0.00 7 1 0.00 0.00 -0.68 0.45 0.51 0.00 -0.56 -0.42 0.00 8 8 0.00 0.00 0.01 -0.06 -0.01 0.00 -0.02 -0.01 0.00 9 8 0.00 0.00 -0.01 -0.06 0.01 0.00 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 1132.8119 1232.6866 1318.3886 Red. masses -- 8.2635 4.7575 3.4365 Frc consts -- 6.2478 4.2593 3.5193 IR Inten -- 6.7221 252.0713 1.7570 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.00 -0.16 -0.20 0.00 0.05 0.14 0.00 2 6 0.00 0.41 0.00 0.07 -0.03 0.00 0.09 -0.27 0.00 3 6 0.00 0.41 0.00 0.07 0.03 0.00 0.09 0.27 0.00 4 6 -0.09 -0.08 0.00 -0.16 0.20 0.00 0.05 -0.14 0.00 5 8 0.00 -0.37 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 6 1 -0.03 0.46 0.00 -0.45 0.39 0.00 -0.56 0.29 0.00 7 1 0.03 0.46 0.00 -0.45 -0.39 0.00 -0.56 -0.29 0.00 8 8 -0.18 -0.09 0.00 -0.08 -0.02 0.00 -0.04 -0.02 0.00 9 8 0.18 -0.09 0.00 -0.08 0.02 0.00 -0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1417.9925 1829.2037 2195.5938 Red. masses -- 9.1616 8.3405 13.1905 Frc consts -- 10.8535 16.4424 37.4641 IR Inten -- 172.8709 4.7877 831.7594 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.47 0.00 -0.03 0.00 0.00 0.53 -0.25 0.00 2 6 0.01 -0.15 0.00 0.58 -0.03 0.00 -0.04 0.03 0.00 3 6 -0.01 -0.15 0.00 -0.58 -0.03 0.00 -0.04 -0.03 0.00 4 6 -0.18 0.47 0.00 0.03 0.00 0.00 0.53 0.25 0.00 5 8 0.00 -0.37 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 6 1 0.23 -0.32 0.00 0.22 0.34 0.00 0.02 -0.04 0.00 7 1 -0.23 -0.32 0.00 -0.22 0.34 0.00 0.02 0.04 0.00 8 8 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.36 -0.15 0.00 9 8 0.01 -0.03 0.00 0.00 0.01 0.00 -0.36 0.15 0.00 19 20 21 A A A Frequencies -- 2286.8273 3308.1061 3320.9182 Red. masses -- 12.8749 1.0813 1.0974 Frc consts -- 39.6698 6.9719 7.1305 IR Inten -- 46.8372 100.9446 101.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.56 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.05 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 3 6 -0.02 0.05 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 4 6 -0.56 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.03 0.00 0.45 0.54 0.00 0.45 0.54 0.00 7 1 -0.08 0.03 0.00 0.45 -0.54 0.00 -0.45 0.54 0.00 8 8 0.33 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.33 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.68815 737.272411000.96056 X 1.00000 0.00000 0.00003 Y 0.00000 1.00000 0.00006 Z -0.00003 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32847 0.11748 0.08653 Rotational constants (GHZ): 6.84423 2.44786 1.80301 Zero-point vibrational energy 153160.8 (Joules/Mol) 36.60630 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.15 178.59 479.32 681.51 764.51 (Kelvin) 955.05 994.86 1121.46 1259.52 1368.00 1509.30 1548.57 1629.86 1773.56 1896.86 2040.17 2631.81 3158.97 3290.23 4759.62 4778.05 Zero-point correction= 0.058336 (Hartree/Particle) Thermal correction to Energy= 0.064140 Thermal correction to Enthalpy= 0.065084 Thermal correction to Gibbs Free Energy= 0.026782 Sum of electronic and zero-point Energies= -0.057713 Sum of electronic and thermal Energies= -0.051909 Sum of electronic and thermal Enthalpies= -0.050965 Sum of electronic and thermal Free Energies= -0.089267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.248 18.711 80.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.767 Vibrational 38.471 12.749 14.188 Vibration 1 0.593 1.986 7.154 Vibration 2 0.610 1.929 3.035 Vibration 3 0.715 1.609 1.245 Vibration 4 0.830 1.308 0.727 Vibration 5 0.886 1.181 0.584 Q Log10(Q) Ln(Q) Total Bot 0.479851D-12 -12.318894 -28.365301 Total V=0 0.326348D+15 14.513681 33.418985 Vib (Bot) 0.796884D-25 -25.098605 -57.791673 Vib (Bot) 1 0.134571D+02 1.128950 2.599503 Vib (Bot) 2 0.164479D+01 0.216110 0.497613 Vib (Bot) 3 0.559767D+00 -0.251992 -0.580234 Vib (Bot) 4 0.354993D+00 -0.449780 -1.035656 Vib (Bot) 5 0.300598D+00 -0.522014 -1.201981 Vib (V=0) 0.541963D+02 1.733970 3.992613 Vib (V=0) 1 0.139663D+02 1.145082 2.636650 Vib (V=0) 2 0.221911D+01 0.346179 0.797106 Vib (V=0) 3 0.125056D+01 0.097104 0.223591 Vib (V=0) 4 0.111320D+01 0.046575 0.107243 Vib (V=0) 5 0.108340D+01 0.034790 0.080107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157912D+06 5.198414 11.969791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020469656 0.031639549 0.000001289 2 6 0.008068068 0.010807218 0.000000919 3 6 -0.008070990 0.010804884 0.000000404 4 6 0.020394032 0.031609313 0.000002586 5 8 -0.000000578 -0.035066592 -0.000002151 6 1 0.005539238 0.004708596 0.000000472 7 1 -0.005539310 0.004708644 0.000000121 8 8 -0.034685942 -0.029588691 -0.000002922 9 8 0.034765139 -0.029622921 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.035066592 RMS 0.017949540 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. ITU= 0 Eigenvalues --- -0.00008 0.00200 0.03961 0.04173 0.04478 Eigenvalues --- 0.06619 0.08965 0.16668 0.18543 0.21806 Eigenvalues --- 0.26288 0.28067 0.34163 0.57895 0.81863 Eigenvalues --- 0.84103 0.98917 0.99518 1.72954 2.45512 Eigenvalues --- 2.63671 Eigenvalue 1 is -7.65D-05 should be greater than 0.000000 Eigenvector: Z5 Z9 Z8 Z1 Z4 1 0.65774 -0.50085 -0.49868 0.15202 0.15097 Z2 Z3 Z7 Z6 Y5 1 0.08802 0.08590 -0.06079 -0.05586 -0.00004 Quadratic step=3.542D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.128D-02. Angle between NR and scaled steps= 2.90 degrees. Angle between quadratic step and forces= 64.71 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.015297 -0.000001 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.13882 -0.02047 0.00000 0.00863 0.00864 2.14746 Y1 -0.30018 0.03164 0.00000 0.06671 0.05140 -0.24877 Z1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X2 1.26170 0.00807 0.00000 0.01304 0.01305 1.27475 Y2 2.37764 0.01081 0.00000 0.07435 0.05905 2.43669 Z2 0.00019 0.00000 0.00000 0.00001 0.00000 0.00019 X3 -1.26165 -0.00807 0.00000 -0.01306 -0.01305 -1.27470 Y3 2.37766 0.01080 0.00000 0.07433 0.05904 2.43670 Z3 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X4 -2.13880 0.02039 0.00000 -0.00863 -0.00863 -2.14744 Y4 -0.30015 0.03161 0.00000 0.06667 0.05137 -0.24877 Z4 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 X5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y5 -1.83676 -0.03507 0.00000 0.02988 0.01458 -1.82218 Z5 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 X6 2.56957 0.00554 0.00000 0.03779 0.03780 2.60737 Y6 3.94840 0.00471 0.00000 0.07261 0.05731 4.00571 Z6 0.00032 0.00000 0.00000 0.00001 0.00000 0.00033 X7 -2.56949 -0.00554 0.00000 -0.03784 -0.03783 -2.60732 Y7 3.94844 0.00471 0.00000 0.07257 0.05728 4.00572 Z7 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 X8 -4.24324 -0.03469 0.00000 0.04659 0.04659 -4.19665 Y8 -1.13327 -0.02959 0.00000 -0.15969 -0.17498 -1.30825 Z8 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 X9 4.24318 0.03477 0.00000 -0.04657 -0.04657 4.19661 Y9 -1.13330 -0.02962 0.00000 -0.15976 -0.17506 -1.30836 Z9 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:22:44 2015.