Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 848. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Di els_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.81671 2.7425 -0.31982 O 2.86429 0.41797 0.28417 S 2.0468 1.35544 -0.37495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4071 estimate D2E/DX2 ! ! R2 R(2,3) 1.4077 estimate D2E/DX2 ! ! A1 A(1,3,2) 137.147 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 8 0 1.816714 2.742499 -0.319822 2 8 0 2.864293 0.417967 0.284168 3 16 0 2.046799 1.355442 -0.374950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.620243 0.000000 3 S 1.407091 1.407690 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 8 0 1.310121 -0.256245 0.000000 2 8 0 -1.310121 -0.257886 0.000000 3 16 0 0.000000 0.257065 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 119.5664449 9.2041148 8.5462336 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.475770588711 -0.484232713513 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 O2 Shell 2 SP 6 bf 5 - 8 -2.475770588711 -0.487333115370 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 S3 Shell 3 SPD 6 bf 9 - 17 0.000000000000 0.485782914441 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 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 54.2375053185 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=5.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100098540471 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9869 ********************************************************************** 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 -- -1.19765 -1.12682 -0.74534 -0.56818 -0.55252 Alpha occ. eigenvalues -- -0.54906 -0.44880 -0.44775 -0.36171 Alpha virt. eigenvalues -- -0.02327 0.00861 0.10251 0.29430 0.30255 Alpha virt. eigenvalues -- 0.30585 0.31687 0.34424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19765 -1.12682 -0.74534 -0.56818 -0.55252 1 1 O 1S 0.45134 -0.58383 -0.52065 0.00000 0.08457 2 1PX -0.25182 0.15915 -0.27467 0.00000 0.23937 3 1PY 0.06685 -0.08288 0.12200 0.00000 0.51786 4 1PZ 0.00000 0.00000 0.00000 0.55720 0.00000 5 2 O 1S 0.44727 0.58703 -0.52076 0.00000 0.09290 6 1PX 0.25048 0.16093 0.27442 0.00000 -0.25096 7 1PY 0.06654 0.08351 0.12226 0.00000 0.50890 8 1PZ 0.00000 0.00000 0.00000 0.55571 0.00000 9 3 S 1S 0.63491 0.00224 0.52127 0.00000 0.12358 10 1PX 0.00192 -0.49334 -0.00018 0.00000 0.00441 11 1PY -0.20970 -0.00100 0.07085 0.00000 0.55402 12 1PZ 0.00000 0.00000 0.00000 0.61527 0.00000 13 1D 0 -0.07126 -0.00020 0.01327 0.00000 -0.01851 14 1D+1 0.00000 0.00000 0.00000 0.00032 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04639 0.00000 16 1D+2 0.09501 0.00019 -0.01512 0.00000 0.11918 17 1D-2 -0.00023 0.07799 0.00003 0.00000 -0.00029 6 7 8 9 10 O O O O V Eigenvalues -- -0.54906 -0.44880 -0.44775 -0.36171 -0.02327 1 1 O 1S 0.33462 0.00000 -0.00261 0.01171 0.00000 2 1PX 0.48227 0.00000 -0.37414 0.35599 0.00000 3 1PY -0.29130 0.00000 -0.57879 -0.35613 0.00000 4 1PZ 0.00000 -0.69057 0.00000 0.00000 -0.43184 5 2 O 1S -0.33232 0.00000 0.00278 0.01181 0.00000 6 1PX 0.47574 0.00000 -0.37545 -0.35557 0.00000 7 1PY 0.30457 0.00000 0.57955 -0.35660 0.00000 8 1PZ 0.00000 0.69186 0.00000 0.00000 -0.43178 9 3 S 1S 0.00167 0.00000 0.00013 0.50973 0.00000 10 1PX -0.37116 0.00000 -0.07411 -0.00003 0.00000 11 1PY 0.00660 0.00000 0.00059 0.30388 0.00000 12 1PZ 0.00000 0.00061 0.00000 0.00000 0.78740 13 1D 0 -0.00024 0.00000 -0.00001 0.19037 0.00000 14 1D+1 0.00000 -0.21081 0.00000 0.00000 -0.00020 15 1D-1 0.00000 -0.00011 0.00000 0.00000 0.08414 16 1D+2 0.00142 0.00000 0.00024 -0.32274 0.00000 17 1D-2 0.05703 0.00000 -0.20656 -0.00030 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00861 0.10251 0.29430 0.30255 0.30585 1 1 O 1S 0.10073 -0.19482 -0.07638 0.00000 0.05501 2 1PX -0.36154 0.24923 0.15846 0.00000 -0.13764 3 1PY -0.23611 -0.26143 -0.18118 0.00000 0.03951 4 1PZ 0.00000 0.00000 0.00000 0.06244 0.00000 5 2 O 1S 0.10052 0.19476 -0.07625 0.00000 0.05497 6 1PX 0.36176 0.24952 -0.15843 0.00000 0.13776 7 1PY -0.23576 0.26176 -0.18106 0.00000 0.03958 8 1PZ 0.00000 0.00000 0.00000 0.06242 0.00000 9 3 S 1S -0.16370 -0.00010 0.12782 0.00000 -0.08322 10 1PX -0.00064 0.75892 0.00010 0.00000 -0.00003 11 1PY 0.74036 0.00060 -0.00833 0.00000 0.05890 12 1PZ 0.00000 0.00000 0.00000 -0.03788 0.00000 13 1D 0 -0.16276 0.00009 -0.02162 0.00000 0.96499 14 1D+1 0.00000 0.00000 0.00000 -0.00032 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99537 0.00000 16 1D+2 0.07359 -0.00055 0.92502 0.00000 0.10632 17 1D-2 -0.00017 0.29480 0.00166 0.00000 -0.00049 16 17 V V Eigenvalues -- 0.31687 0.34424 1 1 O 1S 0.00000 0.09016 2 1PX 0.00000 -0.20576 3 1PY 0.00000 -0.02055 4 1PZ -0.14918 0.00000 5 2 O 1S 0.00000 -0.08983 6 1PX 0.00000 -0.20533 7 1PY 0.00000 0.02047 8 1PZ 0.14895 0.00000 9 3 S 1S 0.00000 -0.00019 10 1PX 0.00000 -0.19333 11 1PY 0.00000 0.00002 12 1PZ 0.00008 0.00000 13 1D 0 0.00000 0.00056 14 1D+1 0.97753 0.00000 15 1D-1 0.00033 0.00000 16 1D+2 0.00000 -0.00151 17 1D-2 0.00000 0.92795 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86982 2 1PX 0.24640 1.44156 3 1PY -0.08261 0.01942 1.68219 4 1PZ 0.00000 0.00000 0.00000 1.57472 5 2 O 1S 0.05414 -0.02207 0.11363 0.00000 1.87012 6 1PX 0.02201 0.14084 0.22456 0.00000 -0.24612 7 1PY 0.11379 -0.22425 -0.04237 0.00000 -0.08285 8 1PZ 0.00000 0.00000 0.00000 -0.33627 0.00000 9 3 S 1S 0.06165 -0.18181 -0.02448 0.00000 0.06156 10 1PX 0.33072 -0.45836 0.38860 0.00000 -0.33020 11 1PY -0.15668 0.55390 0.34226 0.00000 -0.15682 12 1PZ 0.00000 0.00000 0.00000 0.68482 0.00000 13 1D 0 -0.07674 0.15499 -0.16087 0.00000 -0.07660 14 1D+1 0.00000 0.00000 0.00000 0.29152 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.05154 0.00000 16 1D+2 0.11484 -0.21102 0.36119 0.00000 0.11453 17 1D-2 -0.05212 0.23414 0.19284 0.00000 0.05223 6 7 8 9 10 6 1PX 1.44127 7 1PY -0.01992 1.68225 8 1PZ 0.00000 0.00000 1.57497 9 3 S 1S 0.18184 -0.02425 0.00000 1.89988 10 1PX -0.45762 -0.38966 0.00000 -0.00015 0.77333 11 1PY -0.55482 0.34110 0.00000 0.25433 0.00004 12 1PZ 0.00000 0.00000 0.68467 0.00000 0.00000 13 1D 0 -0.15479 -0.16104 0.00000 0.11285 -0.00007 14 1D+1 0.00000 0.00000 -0.29135 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.05171 0.00000 0.00000 16 1D+2 0.21022 0.36161 0.00000 -0.19468 0.00016 17 1D-2 0.23473 -0.19177 0.00000 -0.00016 -0.08867 11 12 13 14 15 11 1PY 0.89666 12 1PZ 0.00000 0.75712 13 1D 0 0.12696 0.00000 0.08368 14 1D+1 0.00000 0.00014 0.00000 0.08888 15 1D-1 0.00000 -0.05708 0.00000 0.00002 0.00430 16 1D+2 -0.10606 0.00000 -0.14124 0.00000 0.00000 17 1D-2 -0.00005 0.00000 -0.00013 0.00000 0.00000 16 17 16 1D+2 0.25525 17 1D-2 0.00017 0.10400 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86982 2 1PX 0.00000 1.44156 3 1PY 0.00000 0.00000 1.68219 4 1PZ 0.00000 0.00000 0.00000 1.57472 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.87012 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44127 7 1PY 0.00000 1.68225 8 1PZ 0.00000 0.00000 1.57497 9 3 S 1S 0.00000 0.00000 0.00000 1.89988 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77333 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.89666 12 1PZ 0.00000 0.75712 13 1D 0 0.00000 0.00000 0.08368 14 1D+1 0.00000 0.00000 0.00000 0.08888 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00430 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.25525 17 1D-2 0.00000 0.10400 Gross orbital populations: 1 1 1 O 1S 1.86982 2 1PX 1.44156 3 1PY 1.68219 4 1PZ 1.57472 5 2 O 1S 1.87012 6 1PX 1.44127 7 1PY 1.68225 8 1PZ 1.57497 9 3 S 1S 1.89988 10 1PX 0.77333 11 1PY 0.89666 12 1PZ 0.75712 13 1D 0 0.08368 14 1D+1 0.08888 15 1D-1 0.00430 16 1D+2 0.25525 17 1D-2 0.10400 Condensed to atoms (all electrons): 1 2 3 1 O 6.568292 0.000000 0.000000 2 O 0.000000 6.568601 0.000000 3 S 0.000000 0.000000 4.863107 Mulliken charges: 1 1 O -0.568292 2 O -0.568601 3 S 1.136893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.568292 2 O -0.568601 3 S 1.136893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 2.0997 Z= 0.0000 Tot= 2.0997 N-N= 5.423750531854D+01 E-N=-8.904268658126D+01 KE=-7.636863309374D+00 Symmetry A' KE=-6.533431002062D+00 Symmetry A" KE=-1.103432307312D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.197647 -0.851366 2 O -1.126817 -0.827213 3 O -0.745337 -0.539093 4 O -0.568182 -0.330725 5 O -0.552522 -0.324185 6 O -0.549056 -0.314817 7 O -0.448802 -0.220991 8 O -0.447752 -0.217901 9 O -0.361713 -0.192141 10 V -0.023266 -0.066503 11 V 0.008614 -0.030270 12 V 0.102511 0.045584 13 V 0.294302 0.008613 14 V 0.302552 -0.063975 15 V 0.305855 -0.036675 16 V 0.316868 -0.041850 17 V 0.344239 0.012894 Total kinetic energy from orbitals=-7.636863309374D+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 8 -0.000358916 -0.000853907 -0.000560506 2 8 -0.001093677 0.000404881 -0.001063754 3 16 0.001452593 0.000449027 0.001624260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624260 RMS 0.000978300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924965 RMS 0.001451613 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 1.17964 R2 0.00000 1.17612 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.17612 1.17964 RFO step: Lambda=-1.70446260D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00521156 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.28D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65902 -0.00081 0.00000 -0.00068 -0.00068 2.65833 R2 2.66015 -0.00140 0.00000 -0.00119 -0.00119 2.65896 A1 2.39367 0.00192 0.00000 0.00770 0.00770 2.40137 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.004613 0.001800 NO RMS Displacement 0.005206 0.001200 NO Predicted change in Energy=-8.522313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.815108 2.743121 -0.321378 2 8 0 2.863872 0.415900 0.283282 3 16 0 2.048826 1.356885 -0.372509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.623257 0.000000 3 S 1.406730 1.407059 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 8 0 1.311629 -0.253997 0.000000 2 8 0 -1.311629 -0.254907 0.000000 3 16 0 0.000000 0.254452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.0351100 9.1829776 8.5403293 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 54.2361441033 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000130 Ang= 0.01 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=6.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100113593849 A.U. after 11 cycles NFock= 10 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 8 -0.000217084 -0.000922145 -0.000425925 2 8 -0.000913679 0.000421211 -0.000870906 3 16 0.001130764 0.000500934 0.001296831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296831 RMS 0.000820632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431860 RMS 0.001199959 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= -1.51D-05 DEPred=-8.52D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 5.0454D-01 2.3463D-02 Trust test= 1.77D+00 RLast= 7.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.14336 R2 -0.07016 1.06938 A1 0.10126 0.13529 0.09398 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06436 1.05636 1.18599 RFO step: Lambda=-1.47913494D-06 EMin= 6.43566760D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01017925 RMS(Int)= 0.00006396 Iteration 2 RMS(Cart)= 0.00006521 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65833 -0.00089 -0.00136 -0.00091 -0.00227 2.65606 R2 2.65896 -0.00122 -0.00239 -0.00074 -0.00312 2.65583 A1 2.40137 0.00143 0.01540 -0.00013 0.01527 2.41664 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.009286 0.001800 NO RMS Displacement 0.010158 0.001200 NO Predicted change in Energy=-1.902439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.812084 2.743894 -0.324393 2 8 0 2.862824 0.412189 0.281384 3 16 0 2.052898 1.359824 -0.367595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.628283 0.000000 3 S 1.405528 1.405406 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 8 0 1.314141 -0.249356 0.000000 2 8 0 -1.314141 -0.249010 0.000000 3 16 0 0.000000 0.249183 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2499838 9.1478916 8.5343636 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 54.2396265490 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 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=1.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100133214896 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 8 -0.000058670 -0.000558495 -0.000181372 2 8 -0.000331842 0.000121950 -0.000322955 3 16 0.000390513 0.000436546 0.000504327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558495 RMS 0.000361319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598017 RMS 0.000527186 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-05 DEPred=-1.90D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7260D-02 Trust test= 1.03D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.12236 R2 -0.09943 1.04141 A1 0.12410 0.14630 0.10299 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06272 1.01431 1.18973 RFO step: Lambda=-9.67591470D-08 EMin= 6.27162842D-02 Quartic linear search produced a step of 0.76558. Iteration 1 RMS(Cart)= 0.00777590 RMS(Int)= 0.00003768 Iteration 2 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65606 -0.00055 -0.00174 -0.00025 -0.00199 2.65408 R2 2.65583 -0.00042 -0.00239 0.00014 -0.00225 2.65358 A1 2.41664 0.00060 0.01169 0.00003 0.01173 2.42836 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.007112 0.001800 NO RMS Displacement 0.007764 0.001200 NO Predicted change in Energy=-4.311109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.809798 2.744377 -0.326695 2 8 0 2.862006 0.409383 0.279923 3 16 0 2.056003 1.362147 -0.363832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631981 0.000000 3 S 1.404477 1.404215 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 8 0 1.315991 -0.245506 0.000000 2 8 0 -1.315991 -0.244756 0.000000 3 16 0 0.000000 0.245131 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4921102 9.1222011 8.5304082 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 54.2428901788 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 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=1.03D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137735657 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 8 0.000025456 -0.000145566 -0.000004408 2 8 0.000065829 -0.000078625 0.000052404 3 16 -0.000091285 0.000224191 -0.000047996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224191 RMS 0.000103289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147839 RMS 0.000108199 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.52D-06 DEPred=-4.31D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 5.0454D-01 3.6313D-02 Trust test= 1.05D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.10883 R2 -0.10425 1.05362 A1 0.13392 0.13860 0.10012 ITU= 1 1 1 0 Eigenvalues --- 0.05957 1.01342 1.18958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.22850213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00621 -0.00621 Iteration 1 RMS(Cart)= 0.00007552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00015 -0.00001 -0.00012 -0.00014 2.65394 R2 2.65358 0.00012 -0.00001 0.00010 0.00009 2.65367 A1 2.42836 0.00000 0.00007 0.00001 0.00008 2.42845 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.496837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(1,3,2) 139.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.809798 2.744377 -0.326695 2 8 0 2.862006 0.409383 0.279923 3 16 0 2.056003 1.362147 -0.363832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631981 0.000000 3 S 1.404477 1.404215 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 8 0 1.315991 -0.245506 0.000000 2 8 0 -1.315991 -0.244756 0.000000 3 16 0 0.000000 0.245131 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4921102 9.1222011 8.5304082 ********************************************************************** 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 -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00739 0.10696 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 1 1 O 1S 0.44845 0.58532 0.52154 0.00000 0.08688 2 1PX -0.25151 -0.16189 0.27719 0.00000 0.23353 3 1PY 0.06279 0.07924 -0.11709 0.00000 0.51712 4 1PZ 0.00000 0.00000 0.00000 0.55582 0.00000 5 2 O 1S 0.45033 -0.58385 0.52149 0.00000 0.08490 6 1PX 0.25213 -0.16107 -0.27730 0.00000 -0.23076 7 1PY 0.06292 -0.07896 -0.11697 0.00000 0.51949 8 1PZ 0.00000 0.00000 0.00000 0.55647 0.00000 9 3 S 1S 0.63681 0.00104 -0.51945 0.00000 0.11762 10 1PX -0.00089 0.49621 -0.00008 0.00000 -0.00099 11 1PY -0.20236 -0.00045 -0.06811 0.00000 0.55903 12 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 13 1D 0 -0.07198 -0.00010 -0.01381 0.00000 -0.01875 14 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 16 1D+2 0.09851 0.00009 0.01650 0.00000 0.11609 17 1D-2 0.00010 -0.07502 0.00001 0.00000 -0.00002 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 -0.02179 1 1 O 1S 0.33339 0.00000 0.00262 0.00917 0.00000 2 1PX 0.48618 0.00000 0.35969 0.36824 0.00000 3 1PY -0.28735 0.00000 0.58907 -0.34322 0.00000 4 1PZ 0.00000 0.69143 0.00000 0.00000 -0.43261 5 2 O 1S -0.33394 0.00000 -0.00255 0.00912 0.00000 6 1PX 0.48774 0.00000 0.35912 -0.36842 0.00000 7 1PY 0.28406 0.00000 -0.58874 -0.34301 0.00000 8 1PZ 0.00000 -0.69087 0.00000 0.00000 -0.43264 9 3 S 1S -0.00040 0.00000 0.00005 0.51204 0.00000 10 1PX -0.37000 0.00000 0.07141 0.00001 0.00000 11 1PY -0.00152 0.00000 0.00025 0.29422 0.00000 12 1PZ 0.00000 0.00026 0.00000 0.00000 0.78695 13 1D 0 0.00006 0.00000 0.00000 0.19274 0.00000 14 1D+1 0.00000 0.21125 0.00000 0.00000 0.00009 15 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07988 16 1D+2 -0.00032 0.00000 0.00011 -0.32732 0.00000 17 1D-2 0.05397 0.00000 0.20717 0.00014 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30006 0.30762 0.31065 1 1 O 1S 0.09692 -0.19810 -0.07816 0.00000 0.05560 2 1PX -0.35161 0.25983 0.16542 0.00000 -0.13862 3 1PY -0.25244 -0.25377 -0.17506 0.00000 0.03957 4 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 5 2 O 1S 0.09700 0.19813 -0.07822 0.00000 0.05562 6 1PX 0.35150 0.25971 -0.16544 0.00000 0.13858 7 1PY -0.25260 0.25361 -0.17510 0.00000 0.03954 8 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 9 3 S 1S -0.15777 0.00004 0.12914 0.00000 -0.08397 10 1PX 0.00028 0.75969 -0.00005 0.00000 0.00002 11 1PY 0.74313 -0.00027 -0.00819 0.00000 0.05498 12 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 13 1D 0 -0.15463 -0.00004 -0.00855 0.00000 0.96599 14 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 16 1D+2 0.07375 0.00025 0.92462 0.00000 0.09513 17 1D-2 0.00007 0.28407 -0.00075 0.00000 0.00022 16 17 V V Eigenvalues -- 0.32310 0.34852 1 1 O 1S 0.00000 0.08751 2 1PX 0.00000 -0.20026 3 1PY 0.00000 -0.03066 4 1PZ -0.14933 0.00000 5 2 O 1S 0.00000 -0.08765 6 1PX 0.00000 -0.20045 7 1PY 0.00000 0.03070 8 1PZ 0.14942 0.00000 9 3 S 1S 0.00000 0.00008 10 1PX 0.00000 -0.18614 11 1PY 0.00000 0.00000 12 1PZ -0.00003 0.00000 13 1D 0 0.00000 -0.00024 14 1D+1 0.97743 0.00000 15 1D-1 -0.00017 0.00000 16 1D+2 0.00000 0.00069 17 1D-2 0.00000 0.93158 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86901 2 1PX 0.24742 1.44435 3 1PY -0.07801 0.01096 1.67745 4 1PZ 0.00000 0.00000 0.00000 1.57403 5 2 O 1S 0.05662 -0.02856 0.11237 0.00000 1.86888 6 1PX 0.02858 0.12508 0.22810 0.00000 -0.24754 7 1PY 0.11230 -0.22824 -0.06137 0.00000 -0.07790 8 1PZ 0.00000 0.00000 0.00000 -0.33677 0.00000 9 3 S 1S 0.06011 -0.17694 -0.02777 0.00000 0.06015 10 1PX 0.33350 -0.46912 0.37428 0.00000 -0.33373 11 1PY -0.15154 0.54067 0.36784 0.00000 -0.15146 12 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 13 1D 0 -0.07876 0.16183 -0.15756 0.00000 -0.07882 14 1D+1 0.00000 0.00000 0.00000 0.29197 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04937 0.00000 16 1D+2 0.11964 -0.22751 0.35359 0.00000 0.11978 17 1D-2 -0.05066 0.22585 0.20106 0.00000 0.05059 6 7 8 9 10 6 1PX 1.44450 7 1PY -0.01074 1.67741 8 1PZ 0.00000 0.00000 1.57392 9 3 S 1S 0.17693 -0.02787 0.00000 1.90276 10 1PX -0.46944 -0.37378 0.00000 0.00007 0.77646 11 1PY -0.54022 0.36836 0.00000 0.24584 -0.00002 12 1PZ 0.00000 0.00000 0.68519 0.00000 0.00000 13 1D 0 -0.16192 -0.15748 0.00000 0.11564 0.00003 14 1D+1 0.00000 0.00000 -0.29205 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.04929 0.00000 0.00000 16 1D+2 0.22787 0.35337 0.00000 -0.19957 -0.00007 17 1D-2 0.22556 -0.20154 0.00000 0.00008 -0.08480 11 12 13 14 15 11 1PY 0.88934 12 1PZ 0.00000 0.75886 13 1D 0 0.12347 0.00000 0.08575 14 1D+1 0.00000 -0.00006 0.00000 0.08925 15 1D-1 0.00000 -0.05464 0.00000 -0.00001 0.00393 16 1D+2 -0.10493 0.00000 -0.14517 0.00000 0.00000 17 1D-2 0.00003 0.00000 0.00006 0.00000 0.00000 16 17 16 1D+2 0.26119 17 1D-2 -0.00008 0.10292 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86901 2 1PX 0.00000 1.44435 3 1PY 0.00000 0.00000 1.67745 4 1PZ 0.00000 0.00000 0.00000 1.57403 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86888 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44450 7 1PY 0.00000 1.67741 8 1PZ 0.00000 0.00000 1.57392 9 3 S 1S 0.00000 0.00000 0.00000 1.90276 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77646 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.88934 12 1PZ 0.00000 0.75886 13 1D 0 0.00000 0.00000 0.08575 14 1D+1 0.00000 0.00000 0.00000 0.08925 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00393 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.26119 17 1D-2 0.00000 0.10292 Gross orbital populations: 1 1 1 O 1S 1.86901 2 1PX 1.44435 3 1PY 1.67745 4 1PZ 1.57403 5 2 O 1S 1.86888 6 1PX 1.44450 7 1PY 1.67741 8 1PZ 1.57392 9 3 S 1S 1.90276 10 1PX 0.77646 11 1PY 0.88934 12 1PZ 0.75886 13 1D 0 0.08575 14 1D+1 0.08925 15 1D-1 0.00393 16 1D+2 0.26119 17 1D-2 0.10292 Condensed to atoms (all electrons): 1 2 3 1 O 6.564840 0.000000 0.000000 2 O 0.000000 6.564703 0.000000 3 S 0.000000 0.000000 4.870457 Mulliken charges: 1 1 O -0.564840 2 O -0.564703 3 S 1.129543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564840 2 O -0.564703 3 S 1.129543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424289017875D+01 E-N=-8.904500693634D+01 KE=-7.645272655633D+00 Symmetry A' KE=-6.539375746859D+00 Symmetry A" KE=-1.105896908773D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196770 -0.852130 2 O -1.129634 -0.830132 3 O -0.744312 -0.538174 4 O -0.568541 -0.331355 5 O -0.553930 -0.325283 6 O -0.547787 -0.313904 7 O -0.448713 -0.221594 8 O -0.447852 -0.218813 9 O -0.360349 -0.191251 10 V -0.021789 -0.065378 11 V 0.007388 -0.031896 12 V 0.106958 0.051010 13 V 0.300061 0.010194 14 V 0.307617 -0.064450 15 V 0.310655 -0.036174 16 V 0.323102 -0.041368 17 V 0.348517 0.009852 Total kinetic energy from orbitals=-7.645272655633D+00 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|O2S1|AOZ15|30-Jan-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|O,1.8097979569,2.7443771888,-0.32669499 4|O,2.8620056115,0.4093825351,0.2799225865|S,2.0560027615,1.3621471061 ,-0.3638315925||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD =2.499e-009|RMSF=1.033e-004|Dipole=-0.4426761,-0.3400052,-0.5385179|PG =CS [SG(O2S1)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 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 Jan 30 08:58:18 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.8097979569,2.7443771888,-0.326694994 O,0,2.8620056115,0.4093825351,0.2799225865 S,0,2.0560027615,1.3621471061,-0.3638315925 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4042 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 139.135 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 8 0 1.809798 2.744377 -0.326695 2 8 0 2.862006 0.409383 0.279923 3 16 0 2.056003 1.362147 -0.363832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 2.631981 0.000000 3 S 1.404477 1.404215 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 8 0 1.315991 -0.245506 0.000000 2 8 0 -1.315991 -0.244756 0.000000 3 16 0 0.000000 0.245131 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4921102 9.1222011 8.5304082 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.486861876029 -0.463939133002 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 O2 Shell 2 SP 6 bf 5 - 8 -2.486861876029 -0.462521497985 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 S3 Shell 3 SPD 6 bf 9 - 17 0.000000000000 0.463230315494 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 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 54.2428901788 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_sulfur_dioxide.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) = -0.100137735657 A.U. after 2 cycles NFock= 1 Conv=0.44D-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=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=3.58D-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=1.40D-06 Max=5.21D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.04D-07 Max=1.37D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.12D-08 Max=2.80D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.33D-09 Max=2.65D-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 -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00739 0.10696 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 1 1 O 1S 0.44845 0.58532 0.52154 0.00000 0.08688 2 1PX -0.25151 -0.16189 0.27719 0.00000 0.23353 3 1PY 0.06279 0.07924 -0.11709 0.00000 0.51712 4 1PZ 0.00000 0.00000 0.00000 0.55582 0.00000 5 2 O 1S 0.45033 -0.58385 0.52149 0.00000 0.08490 6 1PX 0.25213 -0.16107 -0.27730 0.00000 -0.23076 7 1PY 0.06292 -0.07896 -0.11697 0.00000 0.51949 8 1PZ 0.00000 0.00000 0.00000 0.55647 0.00000 9 3 S 1S 0.63681 0.00104 -0.51945 0.00000 0.11762 10 1PX -0.00089 0.49621 -0.00008 0.00000 -0.00099 11 1PY -0.20236 -0.00045 -0.06811 0.00000 0.55903 12 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 13 1D 0 -0.07198 -0.00010 -0.01381 0.00000 -0.01875 14 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 16 1D+2 0.09851 0.00009 0.01650 0.00000 0.11609 17 1D-2 0.00010 -0.07502 0.00001 0.00000 -0.00002 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 -0.02179 1 1 O 1S 0.33339 0.00000 0.00262 0.00917 0.00000 2 1PX 0.48618 0.00000 0.35969 0.36824 0.00000 3 1PY -0.28735 0.00000 0.58907 -0.34322 0.00000 4 1PZ 0.00000 0.69143 0.00000 0.00000 -0.43261 5 2 O 1S -0.33394 0.00000 -0.00255 0.00912 0.00000 6 1PX 0.48774 0.00000 0.35912 -0.36842 0.00000 7 1PY 0.28406 0.00000 -0.58874 -0.34301 0.00000 8 1PZ 0.00000 -0.69087 0.00000 0.00000 -0.43264 9 3 S 1S -0.00040 0.00000 0.00005 0.51204 0.00000 10 1PX -0.37000 0.00000 0.07141 0.00001 0.00000 11 1PY -0.00152 0.00000 0.00025 0.29422 0.00000 12 1PZ 0.00000 0.00026 0.00000 0.00000 0.78695 13 1D 0 0.00006 0.00000 0.00000 0.19274 0.00000 14 1D+1 0.00000 0.21125 0.00000 0.00000 0.00009 15 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07988 16 1D+2 -0.00032 0.00000 0.00011 -0.32732 0.00000 17 1D-2 0.05397 0.00000 0.20717 0.00014 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30006 0.30762 0.31065 1 1 O 1S 0.09692 -0.19810 -0.07816 0.00000 0.05560 2 1PX -0.35161 0.25983 0.16542 0.00000 -0.13862 3 1PY -0.25244 -0.25377 -0.17506 0.00000 0.03957 4 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 5 2 O 1S 0.09700 0.19813 -0.07822 0.00000 0.05562 6 1PX 0.35150 0.25971 -0.16544 0.00000 0.13858 7 1PY -0.25260 0.25361 -0.17510 0.00000 0.03954 8 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 9 3 S 1S -0.15777 0.00004 0.12914 0.00000 -0.08397 10 1PX 0.00028 0.75969 -0.00005 0.00000 0.00002 11 1PY 0.74313 -0.00027 -0.00819 0.00000 0.05498 12 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 13 1D 0 -0.15463 -0.00004 -0.00855 0.00000 0.96599 14 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 16 1D+2 0.07375 0.00025 0.92462 0.00000 0.09513 17 1D-2 0.00007 0.28407 -0.00075 0.00000 0.00022 16 17 V V Eigenvalues -- 0.32310 0.34852 1 1 O 1S 0.00000 0.08751 2 1PX 0.00000 -0.20026 3 1PY 0.00000 -0.03066 4 1PZ -0.14933 0.00000 5 2 O 1S 0.00000 -0.08765 6 1PX 0.00000 -0.20045 7 1PY 0.00000 0.03070 8 1PZ 0.14942 0.00000 9 3 S 1S 0.00000 0.00008 10 1PX 0.00000 -0.18614 11 1PY 0.00000 0.00000 12 1PZ -0.00003 0.00000 13 1D 0 0.00000 -0.00024 14 1D+1 0.97743 0.00000 15 1D-1 -0.00017 0.00000 16 1D+2 0.00000 0.00069 17 1D-2 0.00000 0.93158 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86901 2 1PX 0.24742 1.44435 3 1PY -0.07801 0.01096 1.67745 4 1PZ 0.00000 0.00000 0.00000 1.57403 5 2 O 1S 0.05662 -0.02856 0.11237 0.00000 1.86888 6 1PX 0.02858 0.12508 0.22810 0.00000 -0.24754 7 1PY 0.11230 -0.22824 -0.06137 0.00000 -0.07790 8 1PZ 0.00000 0.00000 0.00000 -0.33677 0.00000 9 3 S 1S 0.06011 -0.17694 -0.02777 0.00000 0.06015 10 1PX 0.33350 -0.46912 0.37428 0.00000 -0.33373 11 1PY -0.15154 0.54067 0.36784 0.00000 -0.15146 12 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 13 1D 0 -0.07876 0.16183 -0.15756 0.00000 -0.07882 14 1D+1 0.00000 0.00000 0.00000 0.29197 0.00000 15 1D-1 0.00000 0.00000 0.00000 -0.04937 0.00000 16 1D+2 0.11964 -0.22751 0.35359 0.00000 0.11978 17 1D-2 -0.05066 0.22585 0.20106 0.00000 0.05059 6 7 8 9 10 6 1PX 1.44450 7 1PY -0.01074 1.67741 8 1PZ 0.00000 0.00000 1.57392 9 3 S 1S 0.17693 -0.02787 0.00000 1.90276 10 1PX -0.46944 -0.37378 0.00000 0.00007 0.77646 11 1PY -0.54022 0.36836 0.00000 0.24584 -0.00002 12 1PZ 0.00000 0.00000 0.68519 0.00000 0.00000 13 1D 0 -0.16192 -0.15748 0.00000 0.11564 0.00003 14 1D+1 0.00000 0.00000 -0.29205 0.00000 0.00000 15 1D-1 0.00000 0.00000 -0.04929 0.00000 0.00000 16 1D+2 0.22787 0.35337 0.00000 -0.19957 -0.00007 17 1D-2 0.22556 -0.20154 0.00000 0.00008 -0.08480 11 12 13 14 15 11 1PY 0.88934 12 1PZ 0.00000 0.75886 13 1D 0 0.12347 0.00000 0.08575 14 1D+1 0.00000 -0.00006 0.00000 0.08925 15 1D-1 0.00000 -0.05464 0.00000 -0.00001 0.00393 16 1D+2 -0.10493 0.00000 -0.14517 0.00000 0.00000 17 1D-2 0.00003 0.00000 0.00006 0.00000 0.00000 16 17 16 1D+2 0.26119 17 1D-2 -0.00008 0.10292 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86901 2 1PX 0.00000 1.44435 3 1PY 0.00000 0.00000 1.67745 4 1PZ 0.00000 0.00000 0.00000 1.57403 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86888 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.44450 7 1PY 0.00000 1.67741 8 1PZ 0.00000 0.00000 1.57392 9 3 S 1S 0.00000 0.00000 0.00000 1.90276 10 1PX 0.00000 0.00000 0.00000 0.00000 0.77646 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.88934 12 1PZ 0.00000 0.75886 13 1D 0 0.00000 0.00000 0.08575 14 1D+1 0.00000 0.00000 0.00000 0.08925 15 1D-1 0.00000 0.00000 0.00000 0.00000 0.00393 16 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1D+2 0.26119 17 1D-2 0.00000 0.10292 Gross orbital populations: 1 1 1 O 1S 1.86901 2 1PX 1.44435 3 1PY 1.67745 4 1PZ 1.57403 5 2 O 1S 1.86888 6 1PX 1.44450 7 1PY 1.67741 8 1PZ 1.57392 9 3 S 1S 1.90276 10 1PX 0.77646 11 1PY 0.88934 12 1PZ 0.75886 13 1D 0 0.08575 14 1D+1 0.08925 15 1D-1 0.00393 16 1D+2 0.26119 17 1D-2 0.10292 Condensed to atoms (all electrons): 1 2 3 1 O 6.564840 0.000000 0.000000 2 O 0.000000 6.564703 0.000000 3 S 0.000000 0.000000 4.870457 Mulliken charges: 1 1 O -0.564840 2 O -0.564703 3 S 1.129543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564840 2 O -0.564703 3 S 1.129543 APT charges: 1 1 O -0.632061 2 O -0.631844 3 S 1.263906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.632061 2 O -0.631844 3 S 1.263906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424289017875D+01 E-N=-8.904500693578D+01 KE=-7.645272655201D+00 Symmetry A' KE=-6.539375746345D+00 Symmetry A" KE=-1.105896908856D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196770 -0.852130 2 O -1.129634 -0.830132 3 O -0.744312 -0.538174 4 O -0.568541 -0.331355 5 O -0.553930 -0.325283 6 O -0.547787 -0.313904 7 O -0.448713 -0.221594 8 O -0.447852 -0.218813 9 O -0.360349 -0.191251 10 V -0.021789 -0.065378 11 V 0.007388 -0.031896 12 V 0.106958 0.051010 13 V 0.300061 0.010194 14 V 0.307617 -0.064450 15 V 0.310655 -0.036174 16 V 0.323102 -0.041368 17 V 0.348517 0.009852 Total kinetic energy from orbitals=-7.645272655201D+00 Exact polarizability: 44.170 -0.013 10.193 0.000 0.000 7.694 Approx polarizability: 50.676 -0.015 8.653 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 --- -9.9821 -0.0022 -0.0012 0.0011 3.2365 11.5007 Low frequencies --- 224.5061 992.7080 1284.2456 Diagonal vibrational polarizability: 3.4235413 34.1421365 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 -- 224.5055 992.7080 1284.2456 Red. masses -- 20.3583 16.5854 20.8734 Frc consts -- 0.6046 9.6298 20.2833 IR Inten -- 63.1291 15.9681 209.8155 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 0.55 -0.21 0.00 2 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 0.55 0.21 0.00 3 16 0.00 -0.52 0.00 0.00 0.19 0.00 -0.55 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 16 and mass 31.97207 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.72509 197.84054 211.56563 X 1.00000 0.00031 0.00000 Y -0.00031 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31062 0.43780 0.40939 Rotational constants (GHZ): 131.49211 9.12220 8.53041 Zero-point vibrational energy 14962.0 (Joules/Mol) 3.57602 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.01 1428.28 1847.74 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019131 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= -0.119269 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 20.979 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.630275D+09 8.799530 20.261666 Total V=0 0.263490D+12 11.420764 26.297281 Vib (Bot) 0.365349D-02 -2.437292 -5.612071 Vib (Bot) 1 0.879386D+00 -0.055821 -0.128532 Vib (V=0) 0.152736D+01 0.183943 0.423544 Vib (V=0) 1 0.151159D+01 0.179435 0.413164 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857994D+04 3.933484 9.057182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000025456 -0.000145566 -0.000004408 2 8 0.000065829 -0.000078625 0.000052405 3 16 -0.000091285 0.000224191 -0.000047996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224191 RMS 0.000103289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147839 RMS 0.000108199 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 0.54108 R2 0.00994 0.54162 A1 0.05946 0.05949 0.07092 ITU= 0 Eigenvalues --- 0.05662 0.53141 0.56559 Angle between quadratic step and forces= 14.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00015 0.00000 -0.00029 -0.00029 2.65379 R2 2.65358 0.00012 0.00000 0.00021 0.00021 2.65379 A1 2.42836 0.00000 0.00000 0.00009 0.00009 2.42846 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-3.327305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(1,3,2) 139.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|O2S1|AOZ15|30-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,1.8097979569,2.7443771888,-0.326694994|O,2.862005 6115,0.4093825351,0.2799225865|S,2.0560027615,1.3621471061,-0.36383159 25||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=4.372e-010| RMSF=1.033e-004|ZeroPoint=0.0056987|Thermal=0.0091044|Dipole=-0.442676 1,-0.3400052,-0.5385179|DipoleDeriv=-0.4759048,0.0332916,-0.0598397,0. 1481951,-0.9536387,0.0399037,-0.0352225,-0.0809693,-0.4666396,-0.61083 06,0.246329,-0.156255,0.1311675,-0.7234755,0.0712775,-0.1809275,0.1924 219,-0.561227,1.0867368,-0.2796202,0.2160933,-0.2793621,1.6771141,-0.1 111812,0.2161486,-0.1114528,1.0278679|Polar=14.3369503,-12.3111255,36. 8837902,4.3510134,-6.6969241,10.8358093|HyperPolar=-25.5711656,28.8986 016,-13.9109822,-94.6350643,-23.3122115,26.1555738,-35.3154235,-19.265 6532,20.5754226,-12.8476816|PG=CS [SG(O2S1)]|NImag=0||0.02656306,-0.10 713627,0.51974675,0.00493102,-0.00136245,0.00495131,-0.00543997,-0.004 00009,-0.00658001,0.16980998,0.01916220,-0.02025431,0.01581831,-0.2113 3271,0.27644492,-0.00161766,-0.00854732,-0.00353250,0.13340094,-0.1630 7653,0.10535047,-0.02112301,0.11113638,0.00164905,-0.16437000,0.192170 62,-0.13178327,0.18549292,0.08797413,-0.49949253,-0.01445581,0.2153328 7,-0.25619058,0.17162393,-0.30330714,0.75568319,-0.00331329,0.00990977 ,-0.00141872,-0.12682093,0.14725834,-0.10181792,0.13013414,-0.15716823 ,0.10323649||-0.00002546,0.00014557,0.00000441,-0.00006583,0.00007863, -0.00005240,0.00009129,-0.00022419,0.00004800|||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 08:58:22 2018.