Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. 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. 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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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ so2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------ prod_opt_so2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.98499 -0.17106 -0.60917 O -1.43489 1.18551 -0.54508 O -3.26065 -0.61783 -0.14102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4653 estimate D2E/DX2 ! ! R2 R(1,3) 1.4304 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.5653 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 -1.984992 -0.171060 -0.609171 2 8 0 -1.434885 1.185513 -0.545078 3 8 0 -3.260654 -0.617829 -0.141023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.465270 0.000000 3 O 1.430412 2.597833 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.319908 0.000000 2 8 0 1.298317 -0.359348 0.000000 3 8 0 -1.298317 -0.280468 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 77.2863179 9.3624092 8.3507994 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.604537732985 0.000000000000 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 2.453464484619 -0.679068574575 0.000000000000 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 -2.453464484619 -0.530006891394 0.000000000000 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 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.9072393621 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 11 Cut=1.00D-07 Err=7.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.962413151638E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.18585 -1.09565 -0.75605 -0.55917 -0.55834 Alpha occ. eigenvalues -- -0.53848 -0.44325 -0.44132 -0.37265 Alpha virt. eigenvalues -- -0.03782 0.00878 0.07452 0.24954 0.26336 Alpha virt. eigenvalues -- 0.26758 0.27132 0.30650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18585 -1.09565 -0.75605 -0.55917 -0.55834 1 1 S 1S 0.61810 0.09909 0.53922 0.01181 0.00000 2 1PX -0.08432 0.46234 0.00931 -0.38786 0.00000 3 1PY -0.23417 -0.04804 0.07312 0.08533 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.61278 5 1D 0 -0.06484 -0.00775 0.00840 -0.00195 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.01801 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.05378 8 1D+2 0.07503 0.00462 -0.00711 0.02064 0.00000 9 1D-2 0.01360 -0.08559 -0.00193 0.07326 0.00000 10 2 O 1S 0.35305 0.65960 -0.51926 0.33802 0.00000 11 1PX -0.21096 -0.18553 -0.24683 0.46105 0.00000 12 1PY 0.07359 0.11736 0.14252 -0.29397 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.51200 14 3 O 1S 0.53738 -0.51435 -0.51602 -0.31682 0.00000 15 1PX 0.27149 -0.10857 0.26197 0.40202 0.00000 16 1PY 0.09461 -0.08424 0.13385 0.40139 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.59928 6 7 8 9 10 O O O O V Eigenvalues -- -0.53848 -0.44325 -0.44132 -0.37265 -0.03782 1 1 S 1S 0.16428 0.00000 0.01244 0.48470 0.00000 2 1PX 0.05782 0.00000 0.08419 -0.00005 0.00000 3 1PY 0.53081 0.00000 0.03647 0.33948 0.00000 4 1PZ 0.00000 0.03591 0.00000 0.00000 0.78799 5 1D 0 -0.01160 0.00000 0.00051 0.17811 0.00000 6 1D+1 0.00000 0.20251 0.00000 0.00000 0.01121 7 1D-1 0.00000 -0.00480 0.00000 0.00000 0.10196 8 1D+2 0.11904 0.00000 0.00883 -0.30044 0.00000 9 1D-2 -0.03174 0.00000 0.19725 0.01092 0.00000 10 2 O 1S 0.05333 0.00000 0.00759 0.02885 0.00000 11 1PX 0.23337 0.00000 0.47759 0.27070 0.00000 12 1PY 0.47613 0.00000 0.54926 -0.44007 0.00000 13 1PZ 0.00000 0.72848 0.00000 0.00000 -0.42773 14 3 O 1S 0.13808 0.00000 0.00432 0.02373 0.00000 15 1PX -0.38626 0.00000 0.39960 -0.29614 0.00000 16 1PY 0.46939 0.00000 -0.51275 -0.41434 0.00000 17 1PZ 0.00000 -0.65345 0.00000 0.00000 -0.43082 11 12 13 14 15 V V V V V Eigenvalues -- 0.00878 0.07452 0.24954 0.26336 0.26758 1 1 S 1S -0.18720 0.00669 0.12148 0.00000 -0.07218 2 1PX 0.03669 0.75233 -0.00429 0.00000 -0.00064 3 1PY 0.72406 -0.03458 -0.01334 0.00000 0.07908 4 1PZ 0.00000 0.00000 0.00000 -0.04757 0.00000 5 1D 0 -0.20366 -0.00257 -0.14286 0.00000 0.94913 6 1D+1 0.00000 0.00000 0.00000 0.00563 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99330 0.00000 8 1D+2 0.07062 0.02853 0.91182 0.00000 0.21791 9 1D-2 0.01433 0.34283 -0.08118 0.00000 0.02067 10 2 O 1S 0.10363 -0.17008 -0.06152 0.00000 0.04544 11 1PX -0.40526 0.21675 0.13267 0.00000 -0.13464 12 1PY -0.13997 -0.29961 -0.20134 0.00000 0.03221 13 1PZ 0.00000 0.00000 0.00000 0.07420 0.00000 14 3 O 1S 0.11814 0.17155 -0.06656 0.00000 0.04596 15 1PX 0.40099 0.19476 -0.12930 0.00000 0.12579 16 1PY -0.15286 0.28526 -0.20871 0.00000 0.02460 17 1PZ 0.00000 0.00000 0.00000 0.07455 0.00000 16 17 V V Eigenvalues -- 0.27132 0.30650 1 1 S 1S 0.00000 0.01043 2 1PX 0.00000 -0.22541 3 1PY 0.00000 -0.00257 4 1PZ -0.00490 0.00000 5 1D 0 0.00000 -0.03248 6 1D+1 0.97903 0.00000 7 1D-1 -0.00688 0.00000 8 1D+2 0.00000 0.06825 9 1D-2 0.00000 0.90683 10 2 O 1S 0.00000 0.08454 11 1PX 0.00000 -0.21168 12 1PY 0.00000 0.03324 13 1PZ -0.13679 0.00000 14 3 O 1S 0.00000 -0.10223 15 1PX 0.00000 -0.23752 16 1PY 0.00000 -0.03323 17 1PZ 0.15069 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.88967 2 1PX 0.00932 0.76364 3 1PY 0.28627 -0.00228 0.93622 4 1PZ 0.00000 0.00000 0.00000 0.75357 5 1D 0 0.09619 0.00417 0.14066 0.00000 0.07240 6 1D+1 0.00000 0.00000 0.00000 -0.00753 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.06625 0.00000 8 1D+2 -0.16544 -0.00924 -0.11007 0.00000 -0.11978 9 1D-2 0.00456 -0.10876 0.00218 0.00000 0.00407 10 2 O 1S 0.06082 0.28595 -0.17022 0.00000 -0.05700 11 1PX -0.20189 -0.39085 0.62560 0.00000 0.11578 12 1PY 0.00448 0.47438 0.17168 0.00000 -0.17507 13 1PZ 0.00000 0.00000 0.00000 0.67981 0.00000 14 3 O 1S 0.06687 -0.31339 -0.16878 0.00000 -0.06390 15 1PX 0.20205 -0.43050 -0.59177 0.00000 -0.12681 16 1PY -0.00610 -0.43473 0.23146 0.00000 -0.16930 17 1PZ 0.00000 0.00000 0.00000 0.68753 0.00000 6 7 8 9 10 6 1D+1 0.08267 7 1D-1 -0.00001 0.00583 8 1D+2 0.00000 0.00000 0.22128 9 1D-2 0.00000 0.00000 -0.00633 0.10583 10 2 O 1S 0.00000 0.00000 0.07591 -0.05154 1.89468 11 1PX 0.00000 0.00000 -0.10949 0.27403 0.22207 12 1PY 0.00000 0.00000 0.38546 0.11514 -0.10622 13 1PZ 0.27661 -0.06207 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.08884 0.05169 0.03879 15 1PX 0.00000 0.00000 0.14565 0.25956 -0.00404 16 1PY 0.00000 0.00000 0.37975 -0.16584 0.10642 17 1PZ -0.28625 -0.05818 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.41650 12 1PY 0.09260 1.69592 13 1PZ 0.00000 0.00000 1.58566 14 3 O 1S 0.00814 0.11290 0.00000 1.87924 15 1PX 0.20820 0.18458 0.00000 -0.23890 1.42464 16 1PY -0.19962 0.04471 0.00000 -0.09859 -0.06447 17 1PZ 0.00000 0.00000 -0.33838 0.00000 0.00000 16 17 16 1PY 1.69998 17 1PZ 0.00000 1.57226 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.88967 2 1PX 0.00000 0.76364 3 1PY 0.00000 0.00000 0.93622 4 1PZ 0.00000 0.00000 0.00000 0.75357 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.07240 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 0.08267 7 1D-1 0.00000 0.00583 8 1D+2 0.00000 0.00000 0.22128 9 1D-2 0.00000 0.00000 0.00000 0.10583 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.89468 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 1.41650 12 1PY 0.00000 1.69592 13 1PZ 0.00000 0.00000 1.58566 14 3 O 1S 0.00000 0.00000 0.00000 1.87924 15 1PX 0.00000 0.00000 0.00000 0.00000 1.42464 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 1.69998 17 1PZ 0.00000 1.57226 Gross orbital populations: 1 1 1 S 1S 1.88967 2 1PX 0.76364 3 1PY 0.93622 4 1PZ 0.75357 5 1D 0 0.07240 6 1D+1 0.08267 7 1D-1 0.00583 8 1D+2 0.22128 9 1D-2 0.10583 10 2 O 1S 1.89468 11 1PX 1.41650 12 1PY 1.69592 13 1PZ 1.58566 14 3 O 1S 1.87924 15 1PX 1.42464 16 1PY 1.69998 17 1PZ 1.57226 Condensed to atoms (all electrons): 1 2 3 1 S 4.831115 0.000000 0.000000 2 O 0.000000 6.592759 0.000000 3 O 0.000000 0.000000 6.576126 Mulliken charges: 1 1 S 1.168885 2 O -0.592759 3 O -0.576126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.168885 2 O -0.592759 3 O -0.576126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1001 Y= 2.8320 Z= 0.0000 Tot= 2.8338 N-N= 5.390723936212D+01 E-N=-8.857779203528D+01 KE=-7.527658211835D+00 Symmetry A' KE=-6.454392317343D+00 Symmetry A" KE=-1.073265894492D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185849 -0.835982 2 O -1.095654 -0.798683 3 O -0.756048 -0.546631 4 O -0.559166 -0.323749 5 O -0.558340 -0.321239 6 O -0.538476 -0.313864 7 O -0.443253 -0.215394 8 O -0.441317 -0.211166 9 O -0.372652 -0.197121 10 V -0.037818 -0.077143 11 V 0.008782 -0.028013 12 V 0.074516 0.014525 13 V 0.249535 -0.000761 14 V 0.263355 -0.061908 15 V 0.267578 -0.042814 16 V 0.271324 -0.046210 17 V 0.306499 0.022090 Total kinetic energy from orbitals=-7.527658211835D+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 -0.000180790 0.041716017 0.009613637 2 8 -0.014087223 -0.043105339 -0.003553080 3 8 0.014268013 0.001389322 -0.006060558 ------------------------------------------------------------------- Cartesian Forces: Max 0.043105339 RMS 0.021458130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045351881 RMS 0.028170723 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 0.89432 R2 0.00000 1.05245 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.89432 1.05245 RFO step: Lambda=-2.88418048D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03077585 RMS(Int)= 0.00049739 Iteration 2 RMS(Cart)= 0.00060121 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76896 -0.04535 0.00000 -0.05055 -0.05055 2.71841 R2 2.70309 -0.01514 0.00000 -0.01435 -0.01435 2.68874 A1 2.22643 0.00973 0.00000 0.03848 0.03848 2.26492 Item Value Threshold Converged? Maximum Force 0.045352 0.000450 NO RMS Force 0.028171 0.000300 NO Maximum Displacement 0.036904 0.001800 NO RMS Displacement 0.030722 0.001200 NO Predicted change in Energy=-1.448207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.992963 -0.151531 -0.601145 2 8 0 -1.432483 1.172290 -0.549173 3 8 0 -3.255085 -0.624135 -0.144954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.438521 0.000000 3 O 1.422819 2.590832 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.303635 0.000000 2 8 0 1.295284 -0.322130 0.000000 3 8 0 -1.295284 -0.285139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 85.7220856 9.4140329 8.4824833 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.0787200650 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007212 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 6 Cut=1.00D-07 Err=2.71D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.985371894516E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.002541628 0.023090638 0.006412755 2 8 -0.006582195 -0.023136602 -0.002344756 3 8 0.009123823 0.000045964 -0.004067999 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136602 RMS 0.011854119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023941107 RMS 0.015734138 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= -2.30D-03 DEPred=-1.45D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9539D-01 Trust test= 1.59D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.56707 R2 -0.13486 1.00057 A1 0.13821 0.04705 0.21823 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16041 0.58629 1.03917 RFO step: Lambda=-2.15738130D-04 EMin= 1.60409021D-01 Quartic linear search produced a step of 1.29409. Iteration 1 RMS(Cart)= 0.05595842 RMS(Int)= 0.00193336 Iteration 2 RMS(Cart)= 0.00217903 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71841 -0.02394 -0.06541 0.00176 -0.06365 2.65476 R2 2.68874 -0.00941 -0.01857 -0.00268 -0.02124 2.66749 A1 2.26492 0.00899 0.04980 0.03014 0.07994 2.34485 Item Value Threshold Converged? Maximum Force 0.023941 0.000450 NO RMS Force 0.015734 0.000300 NO Maximum Displacement 0.063202 0.001800 NO RMS Displacement 0.055462 0.001200 NO Predicted change in Energy=-1.336610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.011394 -0.118087 -0.585263 2 8 0 -1.420507 1.156156 -0.558214 3 8 0 -3.248629 -0.641445 -0.151795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404839 0.000000 3 O 1.411577 2.595877 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.273138 0.000000 2 8 0 1.297909 -0.264453 0.000000 3 8 0 -1.297909 -0.281823 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 105.9139196 9.3776757 8.6149072 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2793490301 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 -0.009543 Ang= -1.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 6 Cut=1.00D-07 Err=5.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.998874601251E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.006319119 -0.002029363 0.002361008 2 8 0.003693190 0.003195911 -0.000920598 3 8 0.002625930 -0.001166547 -0.001440411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006319119 RMS 0.003066958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957823 RMS 0.004490837 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 1 2 3 DE= -1.35D-03 DEPred=-1.34D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1310D-01 Trust test= 1.01D+00 RLast= 1.04D-01 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 A1 R1 0.72237 R2 -0.13472 0.98787 A1 0.18441 0.06644 0.20248 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13078 0.73756 1.04438 RFO step: Lambda=-1.72017549D-04 EMin= 1.30775388D-01 Quartic linear search produced a step of 0.10812. Iteration 1 RMS(Cart)= 0.02328637 RMS(Int)= 0.00031639 Iteration 2 RMS(Cart)= 0.00031535 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65476 0.00443 -0.00688 0.00343 -0.00346 2.65131 R2 2.66749 -0.00231 -0.00230 -0.00279 -0.00509 2.66241 A1 2.34485 0.00596 0.00864 0.02538 0.03403 2.37888 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.004491 0.000300 NO Maximum Displacement 0.019637 0.001800 NO RMS Displacement 0.023172 0.001200 NO Predicted change in Energy=-1.003964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.020616 -0.107695 -0.578766 2 8 0 -1.410988 1.155844 -0.562540 3 8 0 -3.248927 -0.651525 -0.153965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403011 0.000000 3 O 1.408885 2.609892 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.261636 0.000000 2 8 0 1.304922 -0.253745 0.000000 3 8 0 -1.304922 -0.269527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 115.4298519 9.2772420 8.5870871 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2722723746 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000297 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 5 Cut=1.00D-07 Err=2.85D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100042023149 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.004706070 -0.002801799 0.001463434 2 8 0.002911769 0.003343327 -0.000537603 3 8 0.001794300 -0.000541528 -0.000925831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706070 RMS 0.002504529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269955 RMS 0.003313783 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 1 2 3 4 DE= -1.55D-04 DEPred=-1.00D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 5.2657D-01 1.0374D-01 Trust test= 1.54D+00 RLast= 3.46D-02 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 A1 R1 0.68424 R2 -0.08405 0.96532 A1 0.06174 0.11593 0.09672 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07291 0.67449 0.99888 RFO step: Lambda=-2.31636253D-05 EMin= 7.29138279D-02 Quartic linear search produced a step of 1.47801. Iteration 1 RMS(Cart)= 0.03443399 RMS(Int)= 0.00067618 Iteration 2 RMS(Cart)= 0.00066138 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65131 0.00427 -0.00511 0.00583 0.00072 2.65203 R2 2.66241 -0.00163 -0.00752 -0.00018 -0.00770 2.65471 A1 2.37888 0.00347 0.05029 -0.00043 0.04986 2.42874 Item Value Threshold Converged? Maximum Force 0.004270 0.000450 NO RMS Force 0.003314 0.000300 NO Maximum Displacement 0.028166 0.001800 NO RMS Displacement 0.034197 0.001200 NO Predicted change in Energy=-8.146765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.034740 -0.093382 -0.569182 2 8 0 -1.396409 1.156436 -0.568922 3 8 0 -3.249382 -0.666430 -0.157168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403392 0.000000 3 O 1.404812 2.631708 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244965 0.000000 2 8 0 1.315852 -0.242931 0.000000 3 8 0 -1.315852 -0.246999 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6709227 9.1240939 8.5328153 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2457736992 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002094 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 5 Cut=1.00D-07 Err=4.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136725373 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 -0.000864999 -0.001016187 0.000154453 2 8 0.000432130 0.000823719 -0.000004936 3 8 0.000432869 0.000192468 -0.000149518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016187 RMS 0.000569285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930132 RMS 0.000609016 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.47D-05 DEPred=-8.15D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 5.2657D-01 1.5137D-01 Trust test= 1.16D+00 RLast= 5.05D-02 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 A1 R1 0.56581 R2 -0.07721 0.96027 A1 0.04689 0.12652 0.08784 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06326 0.56081 0.98985 RFO step: Lambda=-1.44213722D-06 EMin= 6.32597811D-02 Quartic linear search produced a step of 0.03601. Iteration 1 RMS(Cart)= 0.00072412 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65203 0.00093 0.00003 0.00154 0.00157 2.65359 R2 2.65471 -0.00050 -0.00028 -0.00015 -0.00043 2.65428 A1 2.42874 0.00003 0.00180 -0.00154 0.00025 2.42899 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-8.356317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.035016 -0.093602 -0.569109 2 8 0 -1.396068 1.156830 -0.568984 3 8 0 -3.249447 -0.666604 -0.157178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404220 0.000000 3 O 1.404586 2.632396 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244934 0.000000 2 8 0 1.316198 -0.244410 0.000000 3 8 0 -1.316198 -0.245458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7032945 9.1193270 8.5287818 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2415122496 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000537 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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= 13 J= 12 Cut=1.00D-07 Err=4.64D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137673937 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.000265537 -0.000210829 0.000070522 2 8 0.000015401 0.000071209 0.000009388 3 8 0.000250136 0.000139620 -0.000079909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265537 RMS 0.000154120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296665 RMS 0.000178929 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.49D-07 DEPred=-8.36D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.64D-03 DXMaxT set to 3.13D-01 The second derivative matrix: R1 R2 A1 R1 0.55910 R2 0.08054 0.84212 A1 0.07540 0.13113 0.09367 ITU= 0 1 1 1 Eigenvalues --- 0.06373 0.54080 0.89036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.09344036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15336 -0.15336 Iteration 1 RMS(Cart)= 0.00027019 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 0.00007 0.00024 -0.00003 0.00021 2.65381 R2 2.65428 -0.00030 -0.00007 -0.00026 -0.00032 2.65396 A1 2.42899 -0.00006 0.00004 -0.00035 -0.00031 2.42868 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-6.429715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 139.171 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.035016 -0.093602 -0.569109 2 8 0 -1.396068 1.156830 -0.568984 3 8 0 -3.249447 -0.666604 -0.157178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404220 0.000000 3 O 1.404586 2.632396 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244934 0.000000 2 8 0 1.316198 -0.244410 0.000000 3 8 0 -1.316198 -0.245458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7032945 9.1193270 8.5287818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19667 -1.12962 -0.74432 -0.56851 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44869 -0.44783 -0.36034 Alpha virt. eigenvalues -- -0.02180 0.00733 0.10701 0.30008 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19667 -1.12962 -0.74432 -0.56851 -0.55392 1 1 S 1S 0.63685 0.00145 -0.51945 0.00000 0.11756 2 1PX 0.00124 -0.49623 0.00011 0.00000 0.00139 3 1PY -0.20222 -0.00063 -0.06801 0.00000 0.55914 4 1PZ 0.00000 0.00000 0.00000 0.61600 0.00000 5 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 0.00020 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 8 1D+2 0.09856 0.00013 0.01651 0.00000 0.11600 9 1D-2 -0.00013 0.07495 -0.00001 0.00000 0.00003 10 2 O 1S 0.45071 -0.58355 0.52150 0.00000 0.08443 11 1PX -0.25225 0.16093 0.27734 0.00000 0.22999 12 1PY 0.06287 -0.07883 -0.11682 0.00000 0.52003 13 1PZ 0.00000 0.00000 0.00000 0.55659 0.00000 14 3 O 1S 0.44809 0.58562 0.52157 0.00000 0.08720 15 1PX 0.25139 0.16208 -0.27719 0.00000 -0.23385 16 1PY 0.06269 0.07922 -0.11699 0.00000 0.51672 17 1PZ 0.00000 0.00000 0.00000 0.55569 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44869 -0.44783 -0.36034 -0.02180 1 1 S 1S 0.00056 0.00000 0.00008 0.51204 0.00000 2 1PX -0.37004 0.00000 -0.07135 -0.00002 0.00000 3 1PY 0.00212 0.00000 0.00036 0.29404 0.00000 4 1PZ 0.00000 0.00037 0.00000 0.00000 0.78694 5 1D 0 -0.00008 0.00000 -0.00001 0.19279 0.00000 6 1D+1 0.00000 -0.21123 0.00000 0.00000 -0.00012 7 1D-1 0.00000 -0.00007 0.00000 0.00000 0.07979 8 1D+2 0.00044 0.00000 0.00016 -0.32741 0.00000 9 1D-2 0.05394 0.00000 -0.20715 -0.00020 0.00000 10 2 O 1S 0.33405 0.00000 -0.00252 0.00907 0.00000 11 1PX 0.48818 0.00000 -0.35870 0.36867 0.00000 12 1PY -0.28314 0.00000 -0.58887 -0.34277 0.00000 13 1PZ 0.00000 -0.69076 0.00000 0.00000 -0.43266 14 3 O 1S -0.33329 0.00000 0.00262 0.00914 0.00000 15 1PX 0.48600 0.00000 -0.35950 -0.36841 0.00000 16 1PY 0.28775 0.00000 0.58934 -0.34307 0.00000 17 1PZ 0.00000 0.69154 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00733 0.10701 0.30008 0.30764 0.31067 1 1 S 1S -0.15766 -0.00006 0.12921 0.00000 -0.08389 2 1PX -0.00039 0.75969 0.00007 0.00000 -0.00002 3 1PY 0.74317 0.00037 -0.00822 0.00000 0.05490 4 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 5 1D 0 -0.15448 0.00006 -0.00898 0.00000 0.96600 6 1D+1 0.00000 0.00000 0.00000 -0.00023 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 8 1D+2 0.07377 -0.00034 0.92455 0.00000 0.09556 9 1D-2 -0.00009 0.28388 0.00105 0.00000 -0.00030 10 2 O 1S 0.09693 -0.19816 -0.07828 0.00000 0.05557 11 1PX -0.35131 0.25991 0.16567 0.00000 -0.13848 12 1PY -0.25291 -0.25343 -0.17502 0.00000 0.03942 13 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 14 3 O 1S 0.09681 0.19812 -0.07819 0.00000 0.05554 15 1PX 0.35147 0.26008 -0.16564 0.00000 0.13854 16 1PY -0.25268 0.25365 -0.17496 0.00000 0.03947 17 1PZ 0.00000 0.00000 0.00000 0.05940 0.00000 16 17 V V Eigenvalues -- 0.32314 0.34852 1 1 S 1S 0.00000 -0.00011 2 1PX 0.00000 -0.18601 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00034 6 1D+1 0.97744 0.00000 7 1D-1 0.00023 0.00000 8 1D+2 0.00000 -0.00096 9 1D-2 0.00000 0.93165 10 2 O 1S 0.00000 0.08761 11 1PX 0.00000 -0.20039 12 1PY 0.00000 -0.03088 13 1PZ -0.14943 0.00000 14 3 O 1S 0.00000 -0.08741 15 1PX 0.00000 -0.20013 16 1PY 0.00000 0.03082 17 1PZ 0.14929 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90282 2 1PX -0.00009 0.77653 3 1PY 0.24568 0.00002 0.88923 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.11568 -0.00004 0.12341 0.00000 0.08578 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05458 0.00000 8 1D+2 -0.19963 0.00010 -0.10493 0.00000 -0.14523 9 1D-2 -0.00011 -0.08474 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06011 0.33376 -0.15132 0.00000 -0.07885 11 1PX -0.17684 -0.46976 0.53991 0.00000 0.16207 12 1PY -0.02795 0.37339 0.36890 0.00000 -0.15740 13 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 14 3 O 1S 0.06006 -0.33344 -0.15143 0.00000 -0.07876 15 1PX 0.17686 -0.46931 -0.54053 0.00000 -0.16194 16 1PY -0.02781 -0.37410 0.36818 0.00000 -0.15751 17 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26128 9 1D-2 0.00000 0.00000 0.00011 0.10288 10 2 O 1S 0.00000 0.00000 0.11985 -0.05053 1.86889 11 1PX 0.00000 0.00000 -0.22826 0.22532 0.24755 12 1PY 0.00000 0.00000 0.35317 0.20177 -0.07778 13 1PZ 0.29204 -0.04922 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11965 0.05061 0.05665 15 1PX 0.00000 0.00000 0.22775 0.22573 0.02868 16 1PY 0.00000 0.00000 0.35348 -0.20109 0.11234 17 1PZ -0.29193 -0.04934 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44449 12 1PY 0.01057 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S -0.02871 0.11224 0.00000 1.86908 15 1PX 0.12480 0.22834 0.00000 -0.24738 1.44429 16 1PY -0.22814 -0.06170 0.00000 -0.07793 -0.01088 17 1PZ 0.00000 0.00000 -0.33680 0.00000 0.00000 16 17 16 1PY 1.67739 17 1PZ 0.00000 1.57404 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90282 2 1PX 0.00000 0.77653 3 1PY 0.00000 0.00000 0.88923 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08578 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 0.08924 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26128 9 1D-2 0.00000 0.00000 0.00000 0.10288 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86889 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 1.44449 12 1PY 0.00000 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S 0.00000 0.00000 0.00000 1.86908 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44429 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 1.67739 17 1PZ 0.00000 1.57404 Gross orbital populations: 1 1 1 S 1S 1.90282 2 1PX 0.77653 3 1PY 0.88923 4 1PZ 0.75890 5 1D 0 0.08578 6 1D+1 0.08924 7 1D-1 0.00393 8 1D+2 0.26128 9 1D-2 0.10288 10 2 O 1S 1.86889 11 1PX 1.44449 12 1PY 1.67734 13 1PZ 1.57389 14 3 O 1S 1.86908 15 1PX 1.44429 16 1PY 1.67739 17 1PZ 1.57404 Condensed to atoms (all electrons): 1 2 3 1 S 4.870582 0.000000 0.000000 2 O 0.000000 6.564614 0.000000 3 O 0.000000 0.000000 6.564805 Mulliken charges: 1 1 S 1.129418 2 O -0.564614 3 O -0.564805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129418 2 O -0.564614 3 O -0.564805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9694 Z= 0.0000 Tot= 1.9694 N-N= 5.424151224961D+01 E-N=-8.904279904732D+01 KE=-7.645101967313D+00 Symmetry A' KE=-6.539248668231D+00 Symmetry A" KE=-1.105853299082D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196674 -0.852077 2 O -1.129621 -0.830128 3 O -0.744322 -0.538172 4 O -0.568511 -0.331335 5 O -0.553921 -0.325277 6 O -0.547787 -0.313910 7 O -0.448689 -0.221591 8 O -0.447833 -0.218818 9 O -0.360343 -0.191241 10 V -0.021797 -0.065382 11 V 0.007335 -0.031951 12 V 0.107010 0.051082 13 V 0.300085 0.010262 14 V 0.307641 -0.064459 15 V 0.310670 -0.036232 16 V 0.323145 -0.041370 17 V 0.348519 0.009777 Total kinetic energy from orbitals=-7.645101967313D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|O2S1|MPG15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||prod_opt_so2||0,1|S,-2.0350155217,-0.0936023644,-0.569109255|O,- 1.3960681731,1.1568300884,-0.568984308|O,-3.2494473052,-0.6666037239,- 0.1571784371||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=6 .411e-009|RMSF=1.541e-004|Dipole=0.4554391,-0.5354197,-0.3259415|PG=CS [SG(O2S1)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:11:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.chk" ------------ prod_opt_so2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.0350155217,-0.0936023644,-0.569109255 O,0,-1.3960681731,1.1568300884,-0.568984308 O,0,-3.2494473052,-0.6666037239,-0.1571784371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4046 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.171 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 -2.035016 -0.093602 -0.569109 2 8 0 -1.396068 1.156830 -0.568984 3 8 0 -3.249447 -0.666604 -0.157178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404220 0.000000 3 O 1.404586 2.632396 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.244934 0.000000 2 8 0 1.316198 -0.244410 0.000000 3 8 0 -1.316198 -0.245458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7032945 9.1193270 8.5287818 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.462858794141 0.000000000000 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 2.487253640105 -0.461868288469 0.000000000000 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 -2.487253640105 -0.463849299813 0.000000000000 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 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2415122496 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_so2.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 (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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) = -0.100137673936 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.48D-06 Max=6.66D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.25D-07 Max=1.51D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.31D-09 Max=2.64D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 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') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19667 -1.12962 -0.74432 -0.56851 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44869 -0.44783 -0.36034 Alpha virt. eigenvalues -- -0.02180 0.00733 0.10701 0.30008 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19667 -1.12962 -0.74432 -0.56851 -0.55392 1 1 S 1S 0.63685 0.00145 -0.51945 0.00000 0.11756 2 1PX 0.00124 -0.49623 0.00011 0.00000 0.00139 3 1PY -0.20222 -0.00063 -0.06801 0.00000 0.55914 4 1PZ 0.00000 0.00000 0.00000 0.61600 0.00000 5 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 0.00020 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 8 1D+2 0.09856 0.00013 0.01651 0.00000 0.11600 9 1D-2 -0.00013 0.07495 -0.00001 0.00000 0.00003 10 2 O 1S 0.45071 -0.58355 0.52150 0.00000 0.08443 11 1PX -0.25225 0.16093 0.27734 0.00000 0.22999 12 1PY 0.06287 -0.07883 -0.11682 0.00000 0.52003 13 1PZ 0.00000 0.00000 0.00000 0.55659 0.00000 14 3 O 1S 0.44809 0.58562 0.52157 0.00000 0.08720 15 1PX 0.25139 0.16208 -0.27719 0.00000 -0.23385 16 1PY 0.06269 0.07922 -0.11699 0.00000 0.51672 17 1PZ 0.00000 0.00000 0.00000 0.55569 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44869 -0.44783 -0.36034 -0.02180 1 1 S 1S 0.00056 0.00000 0.00008 0.51204 0.00000 2 1PX -0.37004 0.00000 -0.07135 -0.00002 0.00000 3 1PY 0.00212 0.00000 0.00036 0.29404 0.00000 4 1PZ 0.00000 0.00037 0.00000 0.00000 0.78694 5 1D 0 -0.00008 0.00000 -0.00001 0.19279 0.00000 6 1D+1 0.00000 -0.21123 0.00000 0.00000 -0.00012 7 1D-1 0.00000 -0.00007 0.00000 0.00000 0.07979 8 1D+2 0.00044 0.00000 0.00016 -0.32741 0.00000 9 1D-2 0.05394 0.00000 -0.20715 -0.00020 0.00000 10 2 O 1S 0.33405 0.00000 -0.00252 0.00907 0.00000 11 1PX 0.48818 0.00000 -0.35870 0.36867 0.00000 12 1PY -0.28314 0.00000 -0.58887 -0.34277 0.00000 13 1PZ 0.00000 -0.69076 0.00000 0.00000 -0.43266 14 3 O 1S -0.33329 0.00000 0.00262 0.00914 0.00000 15 1PX 0.48600 0.00000 -0.35950 -0.36841 0.00000 16 1PY 0.28775 0.00000 0.58934 -0.34307 0.00000 17 1PZ 0.00000 0.69154 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00733 0.10701 0.30008 0.30764 0.31067 1 1 S 1S -0.15766 -0.00006 0.12921 0.00000 -0.08389 2 1PX -0.00039 0.75969 0.00007 0.00000 -0.00002 3 1PY 0.74317 0.00037 -0.00822 0.00000 0.05490 4 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 5 1D 0 -0.15448 0.00006 -0.00898 0.00000 0.96600 6 1D+1 0.00000 0.00000 0.00000 -0.00023 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 8 1D+2 0.07377 -0.00034 0.92455 0.00000 0.09556 9 1D-2 -0.00009 0.28388 0.00105 0.00000 -0.00030 10 2 O 1S 0.09693 -0.19816 -0.07828 0.00000 0.05557 11 1PX -0.35131 0.25991 0.16567 0.00000 -0.13848 12 1PY -0.25291 -0.25343 -0.17502 0.00000 0.03942 13 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 14 3 O 1S 0.09681 0.19812 -0.07819 0.00000 0.05554 15 1PX 0.35147 0.26008 -0.16564 0.00000 0.13854 16 1PY -0.25268 0.25365 -0.17496 0.00000 0.03947 17 1PZ 0.00000 0.00000 0.00000 0.05940 0.00000 16 17 V V Eigenvalues -- 0.32314 0.34852 1 1 S 1S 0.00000 -0.00011 2 1PX 0.00000 -0.18601 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00034 6 1D+1 0.97744 0.00000 7 1D-1 0.00023 0.00000 8 1D+2 0.00000 -0.00096 9 1D-2 0.00000 0.93165 10 2 O 1S 0.00000 0.08761 11 1PX 0.00000 -0.20039 12 1PY 0.00000 -0.03088 13 1PZ -0.14943 0.00000 14 3 O 1S 0.00000 -0.08741 15 1PX 0.00000 -0.20013 16 1PY 0.00000 0.03082 17 1PZ 0.14929 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90282 2 1PX -0.00009 0.77653 3 1PY 0.24568 0.00002 0.88923 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.11568 -0.00004 0.12341 0.00000 0.08578 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05458 0.00000 8 1D+2 -0.19963 0.00010 -0.10493 0.00000 -0.14523 9 1D-2 -0.00011 -0.08474 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06011 0.33376 -0.15132 0.00000 -0.07885 11 1PX -0.17684 -0.46976 0.53991 0.00000 0.16207 12 1PY -0.02795 0.37339 0.36890 0.00000 -0.15740 13 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 14 3 O 1S 0.06006 -0.33344 -0.15143 0.00000 -0.07876 15 1PX 0.17686 -0.46931 -0.54053 0.00000 -0.16194 16 1PY -0.02781 -0.37410 0.36818 0.00000 -0.15751 17 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26128 9 1D-2 0.00000 0.00000 0.00011 0.10288 10 2 O 1S 0.00000 0.00000 0.11985 -0.05053 1.86889 11 1PX 0.00000 0.00000 -0.22826 0.22532 0.24755 12 1PY 0.00000 0.00000 0.35317 0.20177 -0.07778 13 1PZ 0.29204 -0.04922 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11965 0.05061 0.05665 15 1PX 0.00000 0.00000 0.22775 0.22573 0.02868 16 1PY 0.00000 0.00000 0.35348 -0.20109 0.11234 17 1PZ -0.29193 -0.04934 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44449 12 1PY 0.01057 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S -0.02871 0.11224 0.00000 1.86908 15 1PX 0.12480 0.22834 0.00000 -0.24738 1.44429 16 1PY -0.22814 -0.06170 0.00000 -0.07793 -0.01088 17 1PZ 0.00000 0.00000 -0.33680 0.00000 0.00000 16 17 16 1PY 1.67739 17 1PZ 0.00000 1.57404 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90282 2 1PX 0.00000 0.77653 3 1PY 0.00000 0.00000 0.88923 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08578 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 0.08924 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26128 9 1D-2 0.00000 0.00000 0.00000 0.10288 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86889 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 1.44449 12 1PY 0.00000 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S 0.00000 0.00000 0.00000 1.86908 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44429 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 1.67739 17 1PZ 0.00000 1.57404 Gross orbital populations: 1 1 1 S 1S 1.90282 2 1PX 0.77653 3 1PY 0.88923 4 1PZ 0.75890 5 1D 0 0.08578 6 1D+1 0.08924 7 1D-1 0.00393 8 1D+2 0.26128 9 1D-2 0.10288 10 2 O 1S 1.86889 11 1PX 1.44449 12 1PY 1.67734 13 1PZ 1.57389 14 3 O 1S 1.86908 15 1PX 1.44429 16 1PY 1.67739 17 1PZ 1.57404 Condensed to atoms (all electrons): 1 2 3 1 S 4.870582 0.000000 0.000000 2 O 0.000000 6.564614 0.000000 3 O 0.000000 0.000000 6.564805 Mulliken charges: 1 1 S 1.129418 2 O -0.564614 3 O -0.564805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129418 2 O -0.564614 3 O -0.564805 APT charges: 1 1 S 1.263821 2 O -0.631759 3 O -0.632061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263821 2 O -0.631759 3 O -0.632061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9694 Z= 0.0000 Tot= 1.9694 N-N= 5.424151224961D+01 E-N=-8.904279904394D+01 KE=-7.645101967895D+00 Symmetry A' KE=-6.539248667827D+00 Symmetry A" KE=-1.105853300068D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196674 -0.852077 2 O -1.129621 -0.830128 3 O -0.744322 -0.538172 4 O -0.568511 -0.331335 5 O -0.553921 -0.325277 6 O -0.547787 -0.313910 7 O -0.448689 -0.221591 8 O -0.447833 -0.218818 9 O -0.360343 -0.191241 10 V -0.021797 -0.065382 11 V 0.007335 -0.031951 12 V 0.107010 0.051082 13 V 0.300085 0.010262 14 V 0.307641 -0.064459 15 V 0.310670 -0.036232 16 V 0.323145 -0.041370 17 V 0.348519 0.009777 Total kinetic energy from orbitals=-7.645101967895D+00 Exact polarizability: 44.185 0.018 10.187 0.000 0.000 7.694 Approx polarizability: 50.701 0.020 8.648 0.000 0.000 6.320 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 --- -9.4096 -0.0012 -0.0009 0.0021 8.6246 15.3193 Low frequencies --- 224.4575 992.4469 1284.1123 Diagonal vibrational polarizability: 3.4262670 34.1362398 0.0000000 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 -- 224.4563 992.4469 1284.1123 Red. masses -- 20.3599 16.5843 20.8741 Frc consts -- 0.6044 9.6241 20.2799 IR Inten -- 63.0915 15.9379 209.9385 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - 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 -- 13.70308 197.90289 211.60598 X 1.00000 -0.00043 0.00000 Y 0.00043 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.32075 0.43766 0.40932 Rotational constants (GHZ): 131.70329 9.11933 8.52878 Zero-point vibrational energy 14959.4 (Joules/Mol) 3.57538 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.94 1427.91 1847.55 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.978 Vibrational 3.935 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630687D+09 8.799814 20.262320 Total V=0 0.263380D+12 11.420583 26.296865 Vib (Bot) 0.365789D-02 -2.436769 -5.610868 Vib (Bot) 1 0.879597D+00 -0.055716 -0.128292 Vib (V=0) 0.152757D+01 0.184001 0.423677 Vib (V=0) 1 0.151178D+01 0.179487 0.413285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857523D+04 3.933246 9.056633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000265537 -0.000210833 0.000070520 2 8 0.000015401 0.000071209 0.000009388 3 8 0.000250136 0.000139624 -0.000079908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265537 RMS 0.000154120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000296666 RMS 0.000178930 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 0.54154 R2 0.00992 0.54079 A1 0.05946 0.05940 0.07074 ITU= 0 Eigenvalues --- 0.05646 0.53124 0.56536 Angle between quadratic step and forces= 35.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046130 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 0.00007 0.00000 0.00020 0.00020 2.65379 R2 2.65428 -0.00030 0.00000 -0.00049 -0.00049 2.65379 A1 2.42899 -0.00006 0.00000 -0.00054 -0.00054 2.42846 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-9.502227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 139.171 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|O2S1|MPG15|20-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||prod_o pt_so2||0,1|S,-2.0350155217,-0.0936023644,-0.569109255|O,-1.3960681731 ,1.1568300884,-0.568984308|O,-3.2494473052,-0.6666037239,-0.1571784371 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=1.335e-009|RM SF=1.541e-004|ZeroPoint=0.0056977|Thermal=0.0091036|Dipole=0.4554391,- 0.5354197,-0.3259415|DipoleDeriv=1.4313336,0.3652455,-0.1879954,0.3657 183,1.4563678,-0.0189897,-0.1878874,-0.0187784,0.9037604,-0.5931764,-0 .119033,0.0538105,-0.2700108,-0.8697703,0.0160795,0.0193095,-0.0514101 ,-0.4323291,-0.8381568,-0.2462131,0.1341859,-0.0957078,-0.5865976,0.00 29097,0.1685789,0.0701881,-0.471429|Polar=26.6458167,16.7838038,26.392 0545,-4.6365784,-3.229724,9.0281709|HyperPolar=81.2549325,17.7236126,- 31.5864456,-94.5376361,-33.4085527,-14.181555,-8.1675547,10.8292026,5. 7610905,-1.7041826|PG=CS [SG(O2S1)]|NImag=0||0.50059622,0.41011080,0.5 0112575,-0.13003844,-0.06882043,0.04244559,-0.12091818,-0.20262251,0.0 0777108,0.13468407,-0.23298349,-0.40084472,0.01253677,0.22791337,0.414 85055,0.00083308,-0.00103509,-0.00056123,-0.00813988,-0.00707253,0.001 98682,-0.37967806,-0.20748808,0.12226740,-0.01376582,0.00507004,0.0073 0676,0.39344383,-0.17712711,-0.10028108,0.05628356,-0.02529100,-0.0140 0586,0.00810767,0.20241798,0.11428704,0.12920540,0.06985543,-0.0418844 3,0.00036875,-0.00546422,-0.00142554,-0.12957415,-0.06439116,0.0433100 1||0.00026554,0.00021083,-0.00007052,-0.00001540,-0.00007121,-0.000009 39,-0.00025014,-0.00013962,0.00007991|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:11:28 2018.