Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 19-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6 _eo1013.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfpri nt pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.5655 0.11182 0. O -2.27391 1.62412 0. O 0.09653 -0.05114 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.7 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.565495 0.111821 0.000000 2 8 0 -2.273908 1.624121 0.000000 3 8 0 0.096535 -0.051142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 2.902672 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.413075 2 8 0 0.000000 1.451336 -0.413075 3 8 0 0.000000 -1.451336 -0.413075 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3061093 7.5001380 6.4546819 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.000000000000 0.780598399457 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 0.000000000000 2.742627828346 -0.780598397591 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 0.000000000000 -2.742627828346 -0.780598397591 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 51.5025216905 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 2 I= 9 J= 6 Cut=1.00D-07 Err=3.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.977718916300E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.05989 -0.99595 -0.80116 -0.57497 -0.50018 Alpha occ. eigenvalues -- -0.49415 -0.41199 -0.41111 -0.39706 Alpha virt. eigenvalues -- -0.09663 -0.03569 0.01266 0.11157 0.13655 Alpha virt. eigenvalues -- 0.13850 0.13955 0.16746 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.05989 -0.99595 -0.80116 -0.57497 -0.50018 1 1 S 1S 0.62036 0.00000 0.62199 0.00000 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.63313 3 1PY 0.00000 0.36707 0.00000 0.51738 0.00000 4 1PZ -0.22342 0.00000 0.01893 0.00000 0.00000 5 1D 0 -0.01670 0.00000 -0.00144 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.04430 7 1D-1 0.00000 -0.05904 0.00000 -0.10757 0.00000 8 1D+2 -0.05922 0.00000 -0.00580 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.48000 0.64033 -0.50421 -0.27362 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.54643 12 1PY -0.20512 -0.11537 -0.19981 -0.40927 0.00000 13 1PZ 0.09082 0.08692 0.11053 0.34353 0.00000 14 3 O 1S 0.48000 -0.64033 -0.50421 0.27362 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.54643 16 1PY 0.20512 -0.11537 0.19981 -0.40927 0.00000 17 1PZ 0.09082 -0.08692 0.11053 -0.34353 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A2)--O (A1)--O (B1)--V Eigenvalues -- -0.49415 -0.41199 -0.41111 -0.39706 -0.09663 1 1 S 1S 0.27363 0.00000 0.00000 -0.33277 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.77277 3 1PY 0.00000 0.05691 0.00000 0.00000 0.00000 4 1PZ 0.61850 0.00000 0.00000 -0.26184 0.00000 5 1D 0 -0.04231 0.00000 0.00000 -0.16244 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.09345 7 1D-1 0.00000 0.15520 0.00000 0.00000 0.00000 8 1D+2 0.01869 0.00000 0.00000 -0.27426 0.00000 9 1D-2 0.00000 0.00000 0.16593 0.00000 0.00000 10 2 O 1S 0.08492 0.00161 0.00000 -0.03017 0.00000 11 1PX 0.00000 0.00000 0.69730 0.00000 -0.44390 12 1PY 0.41069 0.45680 0.00000 -0.12576 0.00000 13 1PZ 0.30715 0.52694 0.00000 0.58551 0.00000 14 3 O 1S 0.08492 -0.00161 0.00000 -0.03017 0.00000 15 1PX 0.00000 0.00000 -0.69730 0.00000 -0.44390 16 1PY -0.41069 0.45680 0.00000 0.12576 0.00000 17 1PZ 0.30715 -0.52694 0.00000 0.58551 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A2)--V Eigenvalues -- -0.03569 0.01266 0.11157 0.13655 0.13850 1 1 S 1S -0.17447 0.00000 -0.10081 0.00000 0.00000 2 1PX 0.00000 0.00000 0.00000 -0.04441 0.00000 3 1PY 0.00000 0.72709 0.00000 0.00000 0.00000 4 1PZ 0.69983 0.00000 0.03435 0.00000 0.00000 5 1D 0 0.04055 0.00000 0.59386 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.99464 0.00000 7 1D-1 0.00000 0.40834 0.00000 0.00000 0.00000 8 1D+2 -0.24662 0.00000 0.71800 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.98614 10 2 O 1S 0.07647 -0.10803 0.03155 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.06604 -0.11733 12 1PY -0.44878 0.22863 -0.13567 0.00000 0.00000 13 1PZ -0.03769 -0.29726 0.20206 0.00000 0.00000 14 3 O 1S 0.07647 0.10803 0.03155 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.06604 0.11733 16 1PY 0.44878 0.22863 0.13567 0.00000 0.00000 17 1PZ -0.03769 0.29726 0.20206 0.00000 0.00000 16 17 (A1)--V (B2)--V Eigenvalues -- 0.13955 0.16746 1 1 S 1S 0.04546 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.25631 4 1PZ -0.08763 0.00000 5 1D 0 0.78564 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.89113 8 1D+2 -0.58698 0.00000 9 1D-2 0.00000 0.00000 10 2 O 1S -0.02018 0.05862 11 1PX 0.00000 0.00000 12 1PY 0.11711 -0.24136 13 1PZ -0.01106 0.09166 14 3 O 1S -0.02018 -0.05862 15 1PX 0.00000 0.00000 16 1PY -0.11711 -0.24136 17 1PZ -0.01106 -0.09166 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.91466 2 1PX 0.00000 0.80172 3 1PY 0.00000 0.00000 0.81131 4 1PZ 0.25910 0.00000 0.00000 1.00276 5 1D 0 0.06245 0.00000 0.00000 0.04014 0.05691 6 1D+1 0.00000 -0.05609 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.13698 0.00000 0.00000 8 1D+2 0.11207 0.00000 0.00000 0.19299 0.08952 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.03488 0.00000 0.18714 -0.11273 -0.01197 11 1PX 0.00000 0.69193 0.00000 0.00000 0.00000 12 1PY -0.19460 0.00000 -0.45619 0.65797 0.01353 13 1PZ 0.02859 0.00000 0.47925 0.03693 -0.21956 14 3 O 1S 0.03488 0.00000 -0.18714 -0.11273 -0.01197 15 1PX 0.00000 0.69193 0.00000 0.00000 0.00000 16 1PY 0.19460 0.00000 -0.45619 -0.65797 -0.01353 17 1PZ 0.02859 0.00000 -0.47925 0.03693 -0.21956 6 7 8 9 10 6 1D+1 0.00392 7 1D-1 0.00000 0.07829 8 1D+2 0.00000 0.00000 0.15822 9 1D-2 0.00000 0.00000 0.00000 0.05507 10 2 O 1S 0.00000 -0.01625 -0.03127 0.00000 1.95529 11 1PX -0.04841 0.00000 0.00000 0.23141 0.00000 12 1PY 0.00000 0.24346 0.11095 0.00000 0.15961 13 1PZ 0.00000 0.07940 -0.32173 0.00000 -0.08240 14 3 O 1S 0.00000 0.01625 -0.03127 0.00000 0.01571 15 1PX -0.04841 0.00000 0.00000 -0.23141 0.00000 16 1PY 0.00000 0.24346 -0.11095 0.00000 -0.00423 17 1PZ 0.00000 -0.07940 -0.32173 0.00000 0.06754 11 12 13 14 15 11 1PX 1.56964 12 1PY 0.00000 1.31190 13 1PZ 0.00000 0.20376 1.72173 14 3 O 1S 0.00000 0.00423 0.06754 1.95529 15 1PX -0.37529 0.00000 0.00000 0.00000 1.56964 16 1PY 0.00000 0.24598 0.15658 -0.15961 0.00000 17 1PZ 0.00000 -0.15658 0.10879 -0.08240 0.00000 16 17 16 1PY 1.31190 17 1PZ -0.20376 1.72173 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.91466 2 1PX 0.00000 0.80172 3 1PY 0.00000 0.00000 0.81131 4 1PZ 0.00000 0.00000 0.00000 1.00276 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.05691 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.00392 7 1D-1 0.00000 0.07829 8 1D+2 0.00000 0.00000 0.15822 9 1D-2 0.00000 0.00000 0.00000 0.05507 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.95529 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.56964 12 1PY 0.00000 1.31190 13 1PZ 0.00000 0.00000 1.72173 14 3 O 1S 0.00000 0.00000 0.00000 1.95529 15 1PX 0.00000 0.00000 0.00000 0.00000 1.56964 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.31190 17 1PZ 0.00000 1.72173 Gross orbital populations: 1 1 1 S 1S 1.91466 2 1PX 0.80172 3 1PY 0.81131 4 1PZ 1.00276 5 1D 0 0.05691 6 1D+1 0.00392 7 1D-1 0.07829 8 1D+2 0.15822 9 1D-2 0.05507 10 2 O 1S 1.95529 11 1PX 1.56964 12 1PY 1.31190 13 1PZ 1.72173 14 3 O 1S 1.95529 15 1PX 1.56964 16 1PY 1.31190 17 1PZ 1.72173 Condensed to atoms (all electrons): 1 2 3 1 S 4.882865 0.000000 0.000000 2 O 0.000000 6.558567 0.000000 3 O 0.000000 0.000000 6.558567 Mulliken charges: 1 1 S 1.117135 2 O -0.558567 3 O -0.558567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.117135 2 O -0.558567 3 O -0.558567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.7803 Tot= 3.7803 N-N= 5.150252169051D+01 E-N=-8.469994644142D+01 KE=-7.031726054355D+00 Symmetry A1 KE=-3.578435584499D+00 Symmetry A2 KE=-3.990784608560D-01 Symmetry B1 KE=-5.481198816113D-01 Symmetry B2 KE=-2.506092127389D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.059887 -0.736921 2 (B2)--O -0.995948 -0.716792 3 (A1)--O -0.801161 -0.568540 4 (B2)--O -0.574971 -0.338714 5 (B1)--O -0.500181 -0.274060 6 (A1)--O -0.494152 -0.287123 7 (B2)--O -0.411988 -0.197540 8 (A2)--O -0.411111 -0.199539 9 (A1)--O -0.397063 -0.196634 10 (B1)--V -0.096630 -0.115400 11 (A1)--V -0.035685 -0.062815 12 (B2)--V 0.012657 -0.038501 13 (A1)--V 0.111565 -0.030062 14 (B1)--V 0.136551 -0.062049 15 (A2)--V 0.138496 -0.057332 16 (A1)--V 0.139549 -0.054084 17 (B2)--V 0.167459 -0.003621 Total kinetic energy from orbitals=-7.031726054355D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.086046956 0.121753626 0.000000000 2 8 0.068380922 -0.139609659 0.000000000 3 8 -0.154427878 0.017856033 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.154427878 RMS 0.088544803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155433299 RMS 0.127006160 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39757 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.39757 RFO step: Lambda=-9.77577146D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.15664331 RMS(Int)= 0.00975768 Iteration 2 RMS(Cart)= 0.00849387 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.15543 0.00000 -0.21181 -0.21181 2.94403 R2 3.15584 -0.15543 0.00000 -0.21181 -0.21181 2.94403 A1 2.10661 -0.00852 0.00000 -0.01655 -0.01655 2.09007 Item Value Threshold Converged? Maximum Force 0.155433 0.000450 NO RMS Force 0.127006 0.000300 NO Maximum Displacement 0.176331 0.001800 NO RMS Displacement 0.164990 0.001200 NO Predicted change in Energy=-4.811479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.548460 0.135925 0.000000 2 8 0 -2.197633 1.552144 0.000000 3 8 0 0.003224 -0.003269 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.557915 0.000000 3 O 1.557915 2.695010 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390938 2 8 0 0.000000 1.347505 -0.390938 3 8 0 0.000000 -1.347505 -0.390938 --------------------------------------------------------------------- Rotational constants (GHZ): 51.6987048 8.7005053 7.4471976 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.7588870068 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 4 Cut=1.00D-07 Err=6.45D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.660878503029E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9909 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.063754280 0.090210220 0.000000000 2 8 0.041606768 -0.097038402 0.000000000 3 8 -0.105361048 0.006828182 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.105361048 RMS 0.061911802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105549744 RMS 0.086295349 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-02 DEPred=-4.81D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.31545 R2 -0.08213 0.31545 A1 0.02806 0.02806 0.26181 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20541 0.28972 0.39757 RFO step: Lambda=-3.70325407D-03 EMin= 2.05409449D-01 Quartic linear search produced a step of 1.20007. Iteration 1 RMS(Cart)= 0.13437293 RMS(Int)= 0.06323183 Iteration 2 RMS(Cart)= 0.06111974 RMS(Int)= 0.00012041 Iteration 3 RMS(Cart)= 0.00014995 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94403 -0.10555 -0.25419 -0.01918 -0.27337 2.67067 R2 2.94403 -0.10555 -0.25419 -0.01918 -0.27337 2.67067 A1 2.09007 0.00769 -0.01986 0.11941 0.09955 2.18962 Item Value Threshold Converged? Maximum Force 0.105550 0.000450 NO RMS Force 0.086295 0.000300 NO Maximum Displacement 0.189792 0.001800 NO RMS Displacement 0.184873 0.001200 NO Predicted change in Energy=-4.126714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.496787 0.209041 0.000000 2 8 0 -2.148873 1.462866 0.000000 3 8 0 -0.097209 0.012893 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413256 0.000000 3 O 1.413256 2.512319 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.323788 2 8 0 0.000000 1.256159 -0.323788 3 8 0 0.000000 -1.256159 -0.323788 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3657285 10.0118815 8.8378293 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.4065207441 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 5 Cut=1.00D-07 Err=1.23D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.978348091465E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9872 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005615671 0.007945990 0.000000000 2 8 -0.010354007 0.001360112 0.000000000 3 8 0.004738337 -0.009306102 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010354007 RMS 0.005895245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022856604 RMS 0.014071757 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.17D-02 DEPred=-4.13D-02 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1976D+00 Trust test= 7.69D-01 RLast= 3.99D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41654 R2 0.01896 0.41654 A1 0.07550 0.07550 0.26233 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21145 0.39757 0.48639 RFO step: Lambda=-1.99703981D-03 EMin= 2.11445179D-01 Quartic linear search produced a step of -0.01274. Iteration 1 RMS(Cart)= 0.06554107 RMS(Int)= 0.00213287 Iteration 2 RMS(Cart)= 0.00200266 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.72D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67067 0.00598 0.00348 -0.00599 -0.00251 2.66816 R2 2.67067 0.00598 0.00348 -0.00599 -0.00251 2.66816 A1 2.18962 0.02286 -0.00127 0.08972 0.08846 2.27807 Item Value Threshold Converged? Maximum Force 0.022857 0.000450 NO RMS Force 0.014072 0.000300 NO Maximum Displacement 0.061053 0.001800 NO RMS Displacement 0.064712 0.001200 NO Predicted change in Energy=-9.962369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.474960 0.239925 0.000000 2 8 0 -2.181181 1.462544 0.000000 3 8 0 -0.086728 -0.017669 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.411929 0.000000 3 O 1.411929 2.564716 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.295425 2 8 0 0.000000 1.282358 -0.295425 3 8 0 0.000000 -1.282358 -0.295425 --------------------------------------------------------------------- Rotational constants (GHZ): 90.5320833 9.6069784 8.6853197 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3083270925 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=1.35D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.993356924481E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004016641 0.005683416 0.000000000 2 8 -0.004566083 -0.001034060 0.000000000 3 8 0.000549442 -0.004649356 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683416 RMS 0.003201934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011929564 RMS 0.006980213 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.50D-03 DEPred=-9.96D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-02 DXNew= 1.4270D+00 2.6558D-01 Trust test= 1.51D+00 RLast= 8.85D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41993 R2 0.02236 0.41993 A1 0.06449 0.06449 0.12719 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10269 0.39757 0.46678 RFO step: Lambda=-1.74201595D-04 EMin= 1.02694756D-01 Quartic linear search produced a step of 1.55384. Iteration 1 RMS(Cart)= 0.10472825 RMS(Int)= 0.00619390 Iteration 2 RMS(Cart)= 0.00613853 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.17D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66816 0.00139 -0.00389 -0.01516 -0.01905 2.64911 R2 2.66816 0.00139 -0.00389 -0.01516 -0.01905 2.64911 A1 2.27807 0.01193 0.13745 0.01273 0.15018 2.42825 Item Value Threshold Converged? Maximum Force 0.011930 0.000450 NO RMS Force 0.006980 0.000300 NO Maximum Displacement 0.104307 0.001800 NO RMS Displacement 0.102391 0.001200 NO Predicted change in Energy=-5.128903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.435951 0.295122 0.000000 2 8 0 -2.226216 1.452989 0.000000 3 8 0 -0.080702 -0.063311 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401847 0.000000 3 O 1.401847 2.627241 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.244732 2 8 0 0.000000 1.313621 -0.244732 3 8 0 0.000000 -1.313621 -0.244732 --------------------------------------------------------------------- Rotational constants (GHZ): 131.9210537 9.1551482 8.5610244 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2763197198 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=2.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100125517137 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000816254 -0.001154972 0.000000000 2 8 -0.001649229 0.002031482 0.000000000 3 8 0.002465483 -0.000876509 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465483 RMS 0.001320521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607641 RMS 0.002154839 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.90D-04 DEPred=-5.13D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.4270D+00 4.5773D-01 Trust test= 1.54D+00 RLast= 1.53D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41604 R2 0.01847 0.41604 A1 0.04701 0.04701 0.08754 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07524 0.39757 0.44681 RFO step: Lambda=-3.12149829D-05 EMin= 7.52357466D-02 Quartic linear search produced a step of -0.00976. Iteration 1 RMS(Cart)= 0.00467034 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64911 0.00261 0.00019 0.00585 0.00603 2.65514 R2 2.64911 0.00261 0.00019 0.00585 0.00603 2.65514 A1 2.42825 0.00057 -0.00147 0.00126 -0.00021 2.42804 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.004991 0.001800 NO RMS Displacement 0.004670 0.001200 NO Predicted change in Energy=-1.564540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.436433 0.294440 0.000000 2 8 0 -2.228375 1.455026 0.000000 3 8 0 -0.078061 -0.064666 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405038 0.000000 3 O 1.405038 2.633119 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245359 2 8 0 0.000000 1.316560 -0.245359 3 8 0 0.000000 -1.316560 -0.245359 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2480179 9.1143188 8.5224876 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2339978673 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 6 Cut=1.00D-07 Err=2.27D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136829039 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000235975 0.000333897 0.000000000 2 8 0.000444881 -0.000564745 0.000000000 3 8 -0.000680856 0.000230848 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680856 RMS 0.000365283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717244 RMS 0.000590457 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.13D-05 DEPred=-1.56D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 1.4270D+00 2.5597D-02 Trust test= 7.23D-01 RLast= 8.53D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47547 R2 0.07789 0.47547 A1 0.06005 0.06005 0.09017 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07509 0.39757 0.56844 RFO step: Lambda= 0.00000000D+00 EMin= 7.50920616D-02 Quartic linear search produced a step of -0.21693. Iteration 1 RMS(Cart)= 0.00098973 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 -0.00072 -0.00131 -0.00003 -0.00134 2.65380 R2 2.65514 -0.00072 -0.00131 -0.00003 -0.00134 2.65380 A1 2.42804 -0.00013 0.00005 0.00029 0.00034 2.42838 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-9.337245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.436252 0.294695 0.000000 2 8 0 -2.227991 1.454563 0.000000 3 8 0 -0.078626 -0.064458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404330 0.000000 3 O 1.404330 2.631957 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245124 2 8 0 0.000000 1.315978 -0.245124 3 8 0 0.000000 -1.315978 -0.245124 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4996374 9.1223731 8.5305903 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430976252 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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. Fock symm off for IB=2 I1= 1 I= 8 J= 6 Cut=1.00D-07 Err=4.87D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768745 A.U. after 10 cycles NFock= 9 Conv=0.19D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001851 0.000002619 0.000000000 2 8 -0.000001489 -0.000000911 0.000000000 3 8 -0.000000362 -0.000001708 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004627 RMS 0.000002672 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.40D-07 DEPred=-9.34D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.92D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47438 R2 0.07681 0.47438 A1 0.06193 0.06193 0.09097 ITU= 0 1 1 1 Eigenvalues --- 0.07487 0.39757 0.56729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00071 -0.00071 Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R2 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 A1 2.42838 0.00000 0.00000 0.00006 0.00006 2.42844 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.377874D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.436252 0.294695 0.000000 2 8 0 -2.227991 1.454563 0.000000 3 8 0 -0.078626 -0.064458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404330 0.000000 3 O 1.404330 2.631957 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245124 2 8 0 0.000000 1.315978 -0.245124 3 8 0 0.000000 -1.315978 -0.245124 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4996374 9.1223731 8.5305903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12964 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10696 0.30007 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32311 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -1.19678 -1.12964 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63681 0.00000 -0.51944 0.00000 0.11762 2 1PX 0.00000 0.00000 0.00000 0.61598 0.00000 3 1PY 0.00000 0.49622 0.00000 0.00000 0.00000 4 1PZ -0.20236 0.00000 -0.06811 0.00000 0.55903 5 1D 0 -0.04933 0.00000 -0.00739 0.00000 -0.09117 6 1D+1 0.00000 0.00000 0.00000 -0.04435 0.00000 7 1D-1 0.00000 -0.07502 0.00000 0.00000 0.00000 8 1D+2 -0.11160 0.00000 -0.02021 0.00000 -0.07428 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.44939 0.58458 0.52151 0.00000 0.08590 11 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 12 1PY -0.25182 -0.16148 0.27725 0.00000 0.23214 13 1PZ 0.06285 0.07910 -0.11703 0.00000 0.51831 14 3 O 1S 0.44939 -0.58458 0.52151 0.00000 0.08590 15 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 16 1PY 0.25182 -0.16148 -0.27725 0.00000 -0.23214 17 1PZ 0.06285 -0.07910 -0.11703 0.00000 0.51831 6 7 8 9 10 (B2)--O (A2)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36035 -0.02178 1 1 S 1S 0.00000 0.00000 0.00000 0.51205 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.78695 3 1PY -0.36999 0.00000 0.07141 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.29421 0.00000 5 1D 0 0.00000 0.00000 0.00000 0.18710 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.07988 7 1D-1 0.05397 0.00000 0.20717 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.33058 0.00000 9 1D-2 0.00000 0.21125 0.00000 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 0.00258 0.00914 0.00000 11 1PX 0.00000 0.69115 0.00000 0.00000 -0.43262 12 1PY 0.48696 0.00000 0.35940 0.36834 0.00000 13 1PZ -0.28571 0.00000 0.58891 -0.34310 0.00000 14 3 O 1S -0.33367 0.00000 -0.00258 0.00914 0.00000 15 1PX 0.00000 -0.69115 0.00000 0.00000 -0.43262 16 1PY 0.48696 0.00000 0.35940 -0.36834 0.00000 17 1PZ 0.28571 0.00000 -0.58891 -0.34310 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.00739 0.10696 0.30007 0.30763 0.31067 1 1 S 1S -0.15777 0.00000 -0.12914 0.00000 -0.08398 2 1PX 0.00000 0.00000 0.00000 -0.03569 0.00000 3 1PY 0.00000 0.75969 0.00000 0.00000 0.00000 4 1PZ 0.74313 0.00000 0.00818 0.00000 0.05498 5 1D 0 0.01345 0.00000 0.79652 0.00000 -0.56530 6 1D+1 0.00000 0.00000 0.00000 0.99582 0.00000 7 1D-1 0.00000 0.28407 0.00000 0.00000 0.00000 8 1D+2 -0.17078 0.00000 0.46963 0.00000 0.78906 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.09696 -0.19812 0.07819 0.00000 0.05562 11 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 12 1PY -0.35154 0.25977 -0.16541 0.00000 -0.13861 13 1PZ -0.25253 -0.25369 0.17507 0.00000 0.03957 14 3 O 1S 0.09696 0.19812 0.07819 0.00000 0.05562 15 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 16 1PY 0.35154 0.25977 0.16541 0.00000 0.13861 17 1PZ -0.25253 0.25369 0.17507 0.00000 0.03957 16 17 (A2)--V (B2)--V Eigenvalues -- 0.32311 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.18614 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.93158 8 1D+2 0.00000 0.00000 9 1D-2 0.97743 0.00000 10 2 O 1S 0.00000 0.08759 11 1PX -0.14938 0.00000 12 1PY 0.00000 -0.20035 13 1PZ 0.00000 -0.03069 14 3 O 1S 0.00000 -0.08759 15 1PX 0.14938 0.00000 16 1PY 0.00000 -0.20035 17 1PZ 0.00000 0.03069 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75886 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.24584 0.00000 0.00000 0.88933 5 1D 0 0.11501 0.00000 0.00000 0.02913 0.09161 6 1D+1 0.00000 -0.05464 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.08480 0.00000 0.00000 8 1D+2 0.19994 0.00000 0.00000 0.15939 0.14855 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.00000 0.33362 -0.15151 -0.06428 11 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 12 1PY -0.17693 0.00000 -0.46927 0.54043 0.11625 13 1PZ -0.02782 0.00000 0.37403 0.36811 -0.22736 14 3 O 1S 0.06013 0.00000 -0.33362 -0.15151 -0.06428 15 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 16 1PY 0.17693 0.00000 -0.46927 -0.54043 -0.11625 17 1PZ -0.02782 0.00000 -0.37403 0.36811 -0.22736 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25533 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 -0.05063 -0.12810 0.00000 1.86894 11 1PX -0.04933 0.00000 0.00000 0.29201 0.00000 12 1PY 0.00000 0.22570 0.25404 0.00000 0.24749 13 1PZ 0.00000 0.20131 -0.31315 0.00000 -0.07795 14 3 O 1S 0.00000 0.05063 -0.12810 0.00000 0.05663 15 1PX -0.04933 0.00000 0.00000 -0.29201 0.00000 16 1PY 0.00000 0.22570 -0.25404 0.00000 0.02857 17 1PZ 0.00000 -0.20131 -0.31315 0.00000 0.11234 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.01084 1.67742 14 3 O 1S 0.00000 -0.02857 0.11234 1.86894 15 1PX -0.33677 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.12508 0.22817 -0.24749 0.00000 17 1PZ 0.00000 -0.22817 -0.06138 -0.07795 0.00000 16 17 16 1PY 1.44444 17 1PZ -0.01084 1.67742 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75886 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.00000 0.00000 0.00000 0.88933 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.09161 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25533 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86894 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.00000 1.67742 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.44444 17 1PZ 0.00000 1.67742 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.75886 3 1PY 0.77646 4 1PZ 0.88933 5 1D 0 0.09161 6 1D+1 0.00393 7 1D-1 0.10292 8 1D+2 0.25533 9 1D-2 0.08926 10 2 O 1S 1.86894 11 1PX 1.57397 12 1PY 1.44444 13 1PZ 1.67742 14 3 O 1S 1.86894 15 1PX 1.57397 16 1PY 1.44444 17 1PZ 1.67742 Condensed to atoms (all electrons): 1 2 3 1 S 4.870461 0.000000 0.000000 2 O 0.000000 6.564770 0.000000 3 O 0.000000 0.000000 6.564770 Mulliken charges: 1 1 S 1.129539 2 O -0.564770 3 O -0.564770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129539 2 O -0.564770 3 O -0.564770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9413 Tot= 1.9413 N-N= 5.424309762520D+01 E-N=-8.904532313746D+01 KE=-7.645320069609D+00 Symmetry A1 KE=-3.813695782950D+00 Symmetry A2 KE=-4.431920029013D-01 Symmetry B1 KE=-6.627179325247D-01 Symmetry B2 KE=-2.725714351233D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.196780 -0.852139 2 (B2)--O -1.129644 -0.830141 3 (A1)--O -0.744308 -0.538172 4 (B1)--O -0.568546 -0.331359 5 (A1)--O -0.553936 -0.325287 6 (B2)--O -0.547783 -0.313901 7 (A2)--O -0.448715 -0.221596 8 (B2)--O -0.447855 -0.218815 9 (A1)--O -0.360346 -0.191250 10 (B1)--V -0.021784 -0.065374 11 (A1)--V 0.007392 -0.031893 12 (B2)--V 0.106963 0.051016 13 (A1)--V 0.300074 0.010189 14 (B1)--V 0.307628 -0.064450 15 (A1)--V 0.310667 -0.036164 16 (A2)--V 0.323114 -0.041366 17 (B2)--V 0.348528 0.009854 Total kinetic energy from orbitals=-7.645320069609D+00 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|O2S1|EO1013|19-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfp rint pop=full||Title Card Required||0,1|S,-1.4362524088,0.2946954168,0 .|O,-2.2279908001,1.4545626757,0.|O,-0.0786257008,-0.0644583951,0.||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=1.876e-009|RMSF=1 .349e-006|Dipole=-0.4408048,-0.6237243,0.|PG=C02V [C2(S1),SGV(O2)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 16:24:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.4362524088,0.2946954168,0. O,0,-2.2279908001,1.4545626757,0. O,0,-0.0786257008,-0.0644583951,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1358 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 16 0 -1.436252 0.294695 0.000000 2 8 0 -2.227991 1.454563 0.000000 3 8 0 -0.078626 -0.064458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404330 0.000000 3 O 1.404330 2.631957 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245124 2 8 0 0.000000 1.315978 -0.245124 3 8 0 0.000000 -1.315978 -0.245124 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4996374 9.1223731 8.5305903 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.000000000000 0.463217037063 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 0.000000000000 2.486838547789 -0.463217037063 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 0.000000000000 -2.486838547789 -0.463217037063 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430976252 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\so2_pm6_eo1013.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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(RPM6) = -0.100137768745 A.U. after 2 cycles NFock= 1 Conv=0.11D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12964 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10696 0.30007 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32311 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -1.19678 -1.12964 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63681 0.00000 -0.51944 0.00000 0.11762 2 1PX 0.00000 0.00000 0.00000 0.61598 0.00000 3 1PY 0.00000 0.49622 0.00000 0.00000 0.00000 4 1PZ -0.20236 0.00000 -0.06811 0.00000 0.55903 5 1D 0 -0.04933 0.00000 -0.00739 0.00000 -0.09117 6 1D+1 0.00000 0.00000 0.00000 -0.04435 0.00000 7 1D-1 0.00000 -0.07502 0.00000 0.00000 0.00000 8 1D+2 -0.11160 0.00000 -0.02021 0.00000 -0.07428 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.44939 0.58458 0.52151 0.00000 0.08590 11 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 12 1PY -0.25182 -0.16148 0.27725 0.00000 0.23214 13 1PZ 0.06285 0.07910 -0.11703 0.00000 0.51831 14 3 O 1S 0.44939 -0.58458 0.52151 0.00000 0.08590 15 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 16 1PY 0.25182 -0.16148 -0.27725 0.00000 -0.23214 17 1PZ 0.06285 -0.07910 -0.11703 0.00000 0.51831 6 7 8 9 10 (B2)--O (A2)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36035 -0.02178 1 1 S 1S 0.00000 0.00000 0.00000 0.51205 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.78695 3 1PY -0.36999 0.00000 0.07141 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.29421 0.00000 5 1D 0 0.00000 0.00000 0.00000 0.18710 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.07988 7 1D-1 0.05397 0.00000 0.20717 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.33058 0.00000 9 1D-2 0.00000 0.21125 0.00000 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 0.00258 0.00914 0.00000 11 1PX 0.00000 0.69115 0.00000 0.00000 -0.43262 12 1PY 0.48696 0.00000 0.35940 0.36834 0.00000 13 1PZ -0.28571 0.00000 0.58891 -0.34310 0.00000 14 3 O 1S -0.33367 0.00000 -0.00258 0.00914 0.00000 15 1PX 0.00000 -0.69115 0.00000 0.00000 -0.43262 16 1PY 0.48696 0.00000 0.35940 -0.36834 0.00000 17 1PZ 0.28571 0.00000 -0.58891 -0.34310 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.00739 0.10696 0.30007 0.30763 0.31067 1 1 S 1S -0.15777 0.00000 -0.12914 0.00000 -0.08398 2 1PX 0.00000 0.00000 0.00000 -0.03569 0.00000 3 1PY 0.00000 0.75969 0.00000 0.00000 0.00000 4 1PZ 0.74313 0.00000 0.00818 0.00000 0.05498 5 1D 0 0.01345 0.00000 0.79652 0.00000 -0.56530 6 1D+1 0.00000 0.00000 0.00000 0.99582 0.00000 7 1D-1 0.00000 0.28407 0.00000 0.00000 0.00000 8 1D+2 -0.17078 0.00000 0.46963 0.00000 0.78906 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.09696 -0.19812 0.07819 0.00000 0.05562 11 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 12 1PY -0.35154 0.25977 -0.16541 0.00000 -0.13861 13 1PZ -0.25253 -0.25369 0.17507 0.00000 0.03957 14 3 O 1S 0.09696 0.19812 0.07819 0.00000 0.05562 15 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 16 1PY 0.35154 0.25977 0.16541 0.00000 0.13861 17 1PZ -0.25253 0.25369 0.17507 0.00000 0.03957 16 17 (A2)--V (B2)--V Eigenvalues -- 0.32311 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.18614 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.93158 8 1D+2 0.00000 0.00000 9 1D-2 0.97743 0.00000 10 2 O 1S 0.00000 0.08759 11 1PX -0.14938 0.00000 12 1PY 0.00000 -0.20035 13 1PZ 0.00000 -0.03069 14 3 O 1S 0.00000 -0.08759 15 1PX 0.14938 0.00000 16 1PY 0.00000 -0.20035 17 1PZ 0.00000 0.03069 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75886 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.24584 0.00000 0.00000 0.88933 5 1D 0 0.11501 0.00000 0.00000 0.02913 0.09161 6 1D+1 0.00000 -0.05464 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.08480 0.00000 0.00000 8 1D+2 0.19994 0.00000 0.00000 0.15939 0.14855 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.00000 0.33362 -0.15151 -0.06428 11 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 12 1PY -0.17693 0.00000 -0.46927 0.54043 0.11625 13 1PZ -0.02782 0.00000 0.37403 0.36811 -0.22736 14 3 O 1S 0.06013 0.00000 -0.33362 -0.15151 -0.06428 15 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 16 1PY 0.17693 0.00000 -0.46927 -0.54043 -0.11625 17 1PZ -0.02782 0.00000 -0.37403 0.36811 -0.22736 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25533 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 -0.05063 -0.12810 0.00000 1.86894 11 1PX -0.04933 0.00000 0.00000 0.29201 0.00000 12 1PY 0.00000 0.22570 0.25404 0.00000 0.24749 13 1PZ 0.00000 0.20131 -0.31315 0.00000 -0.07795 14 3 O 1S 0.00000 0.05063 -0.12810 0.00000 0.05663 15 1PX -0.04933 0.00000 0.00000 -0.29201 0.00000 16 1PY 0.00000 0.22570 -0.25404 0.00000 0.02857 17 1PZ 0.00000 -0.20131 -0.31315 0.00000 0.11234 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.01084 1.67742 14 3 O 1S 0.00000 -0.02857 0.11234 1.86894 15 1PX -0.33677 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.12508 0.22817 -0.24749 0.00000 17 1PZ 0.00000 -0.22817 -0.06138 -0.07795 0.00000 16 17 16 1PY 1.44444 17 1PZ -0.01084 1.67742 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75886 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.00000 0.00000 0.00000 0.88933 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.09161 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25533 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86894 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.00000 1.67742 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.44444 17 1PZ 0.00000 1.67742 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.75886 3 1PY 0.77646 4 1PZ 0.88933 5 1D 0 0.09161 6 1D+1 0.00393 7 1D-1 0.10292 8 1D+2 0.25533 9 1D-2 0.08926 10 2 O 1S 1.86894 11 1PX 1.57397 12 1PY 1.44444 13 1PZ 1.67742 14 3 O 1S 1.86894 15 1PX 1.57397 16 1PY 1.44444 17 1PZ 1.67742 Condensed to atoms (all electrons): 1 2 3 1 S 4.870461 0.000000 0.000000 2 O 0.000000 6.564770 0.000000 3 O 0.000000 0.000000 6.564770 Mulliken charges: 1 1 S 1.129539 2 O -0.564770 3 O -0.564770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129539 2 O -0.564770 3 O -0.564770 APT charges: 1 1 S 1.168259 2 O -0.584129 3 O -0.584129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168259 2 O -0.584129 3 O -0.584129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9413 Tot= 1.9413 N-N= 5.424309762520D+01 E-N=-8.904532313783D+01 KE=-7.645320069596D+00 Symmetry A1 KE=-3.813695783043D+00 Symmetry A2 KE=-4.431920028231D-01 Symmetry B1 KE=-6.627179325684D-01 Symmetry B2 KE=-2.725714351162D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.196780 -0.852139 2 (B2)--O -1.129644 -0.830141 3 (A1)--O -0.744308 -0.538172 4 (B1)--O -0.568546 -0.331359 5 (A1)--O -0.553936 -0.325287 6 (B2)--O -0.547783 -0.313901 7 (A2)--O -0.448715 -0.221596 8 (B2)--O -0.447855 -0.218815 9 (A1)--O -0.360346 -0.191250 10 (B1)--V -0.021784 -0.065374 11 (A1)--V 0.007392 -0.031893 12 (B2)--V 0.106963 0.051016 13 (A1)--V 0.300074 0.010189 14 (B1)--V 0.307628 -0.064450 15 (A1)--V 0.310667 -0.036164 16 (A2)--V 0.323114 -0.041366 17 (B2)--V 0.348528 0.009854 Total kinetic energy from orbitals=-7.645320069596D+00 Exact polarizability: 11.288 0.000 52.569 0.000 0.000 9.464 Approx polarizability: 8.350 0.000 60.487 0.000 0.000 8.524 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6774 -0.4235 -0.0137 -0.0013 0.0704 2.3921 Low frequencies --- 224.4638 992.7381 1284.2865 Diagonal vibrational polarizability: 0.0000000 3.3448158 39.2332967 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 A1 A1 B2 Frequencies -- 224.4638 992.7381 1284.2865 Red. masses -- 20.3583 16.5853 20.8734 Frc consts -- 0.6043 9.6304 20.2846 IR Inten -- 73.0209 8.4680 205.0043 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 2 8 0.00 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 3 8 0.00 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.72431 197.83681 211.56112 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.31098 0.43780 0.40940 Rotational constants (GHZ): 131.49964 9.12237 8.53059 Zero-point vibrational energy 14962.2 (Joules/Mol) 3.57606 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.95 1428.33 1847.80 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.018476 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.602 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315132D+09 8.498492 19.568501 Total V=0 0.131752D+12 11.119757 25.604187 Vib (Bot) 0.365361D-02 -2.437278 -5.612041 Vib (Bot) 1 0.879565D+00 -0.055732 -0.128328 Vib (V=0) 0.152752D+01 0.183987 0.423645 Vib (V=0) 1 0.151175D+01 0.179479 0.413267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428976D+04 3.632433 8.363986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001851 0.000002619 0.000000000 2 8 -0.000001489 -0.000000911 0.000000000 3 8 -0.000000362 -0.000001708 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000001349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004627 RMS 0.000002672 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.54139 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07092 ITU= 0 Eigenvalues --- 0.05662 0.53145 0.56563 Angle between quadratic step and forces= 10.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.67D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 R2 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 A1 2.42838 0.00000 0.00000 0.00008 0.00008 2.42846 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.828262D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|O2S1|EO1013|19-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-1.4362524088,0.2946954168,0.|O,-2.2279908001,1. 4545626757,0.|O,-0.0786257008,-0.0644583951,0.||Version=EM64W-G09RevD. 01|State=1-A1|HF=-0.1001378|RMSD=1.130e-010|RMSF=1.349e-006|ZeroPoint= 0.0056988|Thermal=0.0091046|Dipole=-0.4408048,-0.6237243,0.|DipoleDeri v=1.5625804,-0.2886657,0.,-0.2886657,1.3581366,0.,0.,0.,0.584059,-0.63 98082,-0.0036836,0.,0.3925525,-0.8205498,0.,0.,0.,-0.2920279,-0.922771 9,0.2923498,0.,-0.1038863,-0.5375861,0.,0.,0.,-0.2920279|Polar=38.2110 86,-20.3164987,23.822187,0.,0.,11.2879932|HyperPolar=-98.4780816,1.830 0831,52.5816112,-66.7720866,0.,0.,0.,2.8096938,3.9756247,0.|PG=C02V [C 2(S1),SGV(O2)]|NImag=0||0.65946402,-0.38755078,0.38498616,0.,0.,0.0000 0342,-0.18186815,0.22914439,0.,0.19982280,0.26312886,-0.34035702,0.,-0 .25556764,0.35163209,0.,0.,-0.00000173,0.,0.,0.00000074,-0.47759588,0. 15840618,0.,-0.01795457,-0.00756112,0.,0.49555036,0.12442171,-0.044629 29,0.,0.02642343,-0.01127507,0.,-0.15084502,0.05590453,0.,0.,-0.000001 73,0.,0.,0.00000101,0.,0.,0.00000074||-0.00000185,-0.00000262,0.,0.000 00149,0.00000091,0.,0.00000036,0.00000171,0.|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 16:25:27 2017.