Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\SO2_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.31615 -0.24441 0. S 0. 0.24496 0. O -1.31615 -0.24551 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 estimate D2E/DX2 ! ! R2 R(2,3) 1.4046 estimate D2E/DX2 ! ! A1 A(1,2,3) 139.1658 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 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 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 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6754206 9.1199496 8.5292094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.487168718976 -0.461869381433 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 S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.462907785943 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 O3 Shell 3 SP 6 bf 14 - 17 -2.487168718976 -0.463946190453 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 54.2419220189 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=4.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137681060 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 1 1 O 1S 0.45077 -0.58350 0.52150 0.00000 0.08438 2 1PX -0.25227 0.16090 0.27735 0.00000 0.22993 3 1PY 0.06289 -0.07883 -0.11684 0.00000 0.52010 4 1PZ 0.00000 0.00000 0.00000 0.55662 0.00000 5 2 S 1S 0.63684 0.00152 -0.51944 0.00000 0.11756 6 1PX 0.00130 -0.49623 0.00012 0.00000 0.00145 7 1PY -0.20224 -0.00066 -0.06803 0.00000 0.55912 8 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 9 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 10 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09856 0.00014 0.01651 0.00000 0.11602 13 1D-2 -0.00014 0.07496 -0.00001 0.00000 0.00004 14 3 O 1S 0.44802 0.58566 0.52157 0.00000 0.08728 15 1PX 0.25137 0.16210 -0.27718 0.00000 -0.23397 16 1PY 0.06270 0.07924 -0.11702 0.00000 0.51663 17 1PZ 0.00000 0.00000 0.00000 0.55567 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 -0.02179 1 1 O 1S 0.33407 0.00000 -0.00252 0.00908 0.00000 2 1PX 0.48821 0.00000 -0.35872 0.36865 0.00000 3 1PY -0.28308 0.00000 -0.58883 -0.34279 0.00000 4 1PZ 0.00000 -0.69074 0.00000 0.00000 -0.43266 5 2 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 6 1PX -0.37002 0.00000 -0.07136 -0.00002 0.00000 7 1PY 0.00222 0.00000 0.00037 0.29407 0.00000 8 1PZ 0.00000 0.00039 0.00000 0.00000 0.78694 9 1D 0 -0.00009 0.00000 -0.00001 0.19278 0.00000 10 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00013 11 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07980 12 1D+2 0.00047 0.00000 0.00017 -0.32739 0.00000 13 1D-2 0.05394 0.00000 -0.20716 -0.00021 0.00000 14 3 O 1S -0.33327 0.00000 0.00263 0.00914 0.00000 15 1PX 0.48593 0.00000 -0.35957 -0.36837 0.00000 16 1PY 0.28790 0.00000 0.58932 -0.34310 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10701 0.30009 0.30765 0.31068 1 1 O 1S 0.09695 -0.19816 -0.07827 0.00000 0.05559 2 1PX -0.35133 0.25987 0.16563 0.00000 -0.13850 3 1PY -0.25288 -0.25345 -0.17503 0.00000 0.03946 4 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 5 2 S 1S -0.15768 -0.00006 0.12920 0.00000 -0.08391 6 1PX -0.00041 0.75969 0.00007 0.00000 -0.00002 7 1PY 0.74317 0.00039 -0.00821 0.00000 0.05491 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00007 -0.00882 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07376 -0.00036 0.92457 0.00000 0.09541 13 1D-2 -0.00010 0.28391 0.00110 0.00000 -0.00032 14 3 O 1S 0.09682 0.19812 -0.07818 0.00000 0.05555 15 1PX 0.35149 0.26005 -0.16559 0.00000 0.13857 16 1PY -0.25264 0.25368 -0.17496 0.00000 0.03950 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32315 0.34853 1 1 O 1S 0.00000 0.08763 2 1PX 0.00000 -0.20041 3 1PY 0.00000 -0.03086 4 1PZ -0.14944 0.00000 5 2 S 1S 0.00000 -0.00012 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00001 8 1PZ 0.00005 0.00000 9 1D 0 0.00000 0.00035 10 1D+1 0.97743 0.00000 11 1D-1 0.00024 0.00000 12 1D+2 0.00000 -0.00101 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08742 15 1PX 0.00000 -0.20014 16 1PY 0.00000 0.03080 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86888 2 1PX 0.24756 1.44451 3 1PY -0.07779 0.01058 1.67734 4 1PZ 0.00000 0.00000 0.00000 1.57389 5 2 S 1S 0.06012 -0.17685 -0.02794 0.00000 1.90281 6 1PX 0.33378 -0.46973 0.37342 0.00000 -0.00010 7 1PY -0.15134 0.53992 0.36886 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 9 1D 0 -0.07885 0.16205 -0.15741 0.00000 0.11567 10 1D+1 0.00000 0.00000 0.00000 0.29205 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04922 0.00000 12 1D+2 0.11985 -0.22822 0.35319 0.00000 -0.19963 13 1D-2 -0.05054 0.22534 0.20177 0.00000 -0.00011 14 3 O 1S 0.05665 -0.02869 0.11225 0.00000 0.06006 15 1PX 0.02866 0.12484 0.22833 0.00000 0.17688 16 1PY 0.11235 -0.22812 -0.06166 0.00000 -0.02780 17 1PZ 0.00000 0.00000 0.00000 -0.33679 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00003 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 -0.00005 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00009 0.00000 0.08924 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00001 12 1D+2 0.00010 -0.10493 0.00000 -0.14522 0.00000 13 1D-2 -0.08475 -0.00004 0.00000 -0.00009 0.00000 14 3 O 1S -0.33345 -0.15145 0.00000 -0.07876 0.00000 15 1PX -0.46925 -0.54057 0.00000 -0.16192 0.00000 16 1PY -0.37416 0.36810 0.00000 -0.15752 0.00000 17 1PZ 0.00000 0.00000 0.68511 0.00000 -0.29194 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26127 13 1D-2 0.00000 0.00012 0.10289 14 3 O 1S 0.00000 0.11965 0.05063 1.86907 15 1PX 0.00000 0.22769 0.22577 -0.24739 1.44431 16 1PY 0.00000 0.35351 -0.20106 -0.07795 -0.01090 17 1PZ -0.04935 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57405 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86888 2 1PX 0.00000 1.44451 3 1PY 0.00000 0.00000 1.67734 4 1PZ 0.00000 0.00000 0.00000 1.57389 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 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 1PX 0.77652 7 1PY 0.00000 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08924 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 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 1D-1 0.00393 12 1D+2 0.00000 0.26127 13 1D-2 0.00000 0.00000 0.10289 14 3 O 1S 0.00000 0.00000 0.00000 1.86907 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 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 1.67740 17 1PZ 0.00000 1.57405 Gross orbital populations: 1 1 1 O 1S 1.86888 2 1PX 1.44451 3 1PY 1.67734 4 1PZ 1.57389 5 2 S 1S 1.90281 6 1PX 0.77652 7 1PY 0.88924 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08924 11 1D-1 0.00393 12 1D+2 0.26127 13 1D-2 0.10289 14 3 O 1S 1.86907 15 1PX 1.44431 16 1PY 1.67740 17 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 1 O 6.564618 0.000000 0.000000 2 S 0.000000 4.870565 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192201894D+01 E-N=-8.904344109413D+01 KE=-7.645172064954D+00 Symmetry A' KE=-6.539300038370D+00 Symmetry A" KE=-1.105872026584D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196699 -0.852094 2 O -1.129632 -0.830137 3 O -0.744317 -0.538171 4 O -0.568520 -0.331343 5 O -0.553927 -0.325282 6 O -0.547784 -0.313906 7 O -0.448695 -0.221593 8 O -0.447838 -0.218819 9 O -0.360341 -0.191242 10 V -0.021791 -0.065378 11 V 0.007347 -0.031939 12 V 0.107006 0.051075 13 V 0.300092 0.010247 14 V 0.307647 -0.064457 15 V 0.310678 -0.036214 16 V 0.323148 -0.041368 17 V 0.348529 0.009791 Total kinetic energy from orbitals=-7.645172064954D+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 0.000097191 -0.000053674 0.000000000 2 16 -0.000360735 -0.000026999 0.000000000 3 8 0.000263544 0.000080673 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360735 RMS 0.000156045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275125 RMS 0.000172871 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.19688 R2 0.00000 1.19458 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.19458 1.19688 RFO step: Lambda=-8.10475728D-08 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016936 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00000 0.00009 0.00009 2.65362 R2 2.65425 -0.00028 0.00000 -0.00023 -0.00023 2.65402 A1 2.42890 -0.00004 0.00000 -0.00017 -0.00017 2.42873 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-4.052379D-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(2,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(1,2,3) 139.1658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 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 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6754206 9.1199496 8.5292094 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|O2S1|ZWL115|26-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|O,1.316153,-0.244411,0.|S,0.,0 .24496,0.|O,-1.316153,-0.24551,0.||Version=EM64W-G09RevD.01|State=1-A' |HF=-0.1001377|RMSD=2.389e-009|RMSF=1.560e-004|Dipole=0.0004824,0.7749 144,0.|PG=CS [SG(O2S1)]||@ At the touch of love, everyone becomves a poet. -- Plato 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 Fri Jan 26 13:34:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\SO2_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.316153,-0.244411,0. S,0,0.,0.24496,0. O,0,-1.316153,-0.24551,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4046 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1658 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 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404188 0.000000 3 O 2.632306 1.404571 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 1.316153 -0.244411 0.000000 2 16 0 0.000000 0.244960 0.000000 3 8 0 -1.316153 -0.245510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6754206 9.1199496 8.5292094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.487168718976 -0.461869381433 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 S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.462907785943 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 O3 Shell 3 SP 6 bf 14 - 17 -2.487168718976 -0.463946190453 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 54.2419220189 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: "H:\Transition_state\Exercise 3\SO2_opt_pm6.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) = -0.100137681059 A.U. after 2 cycles NFock= 1 Conv=0.57D-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=3.57D-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=1.53D-06 Max=6.86D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.27D-07 Max=1.52D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 1 1 O 1S 0.45077 -0.58350 0.52150 0.00000 0.08438 2 1PX -0.25227 0.16090 0.27735 0.00000 0.22993 3 1PY 0.06289 -0.07883 -0.11684 0.00000 0.52010 4 1PZ 0.00000 0.00000 0.00000 0.55662 0.00000 5 2 S 1S 0.63684 0.00152 -0.51944 0.00000 0.11756 6 1PX 0.00130 -0.49623 0.00012 0.00000 0.00145 7 1PY -0.20224 -0.00066 -0.06803 0.00000 0.55912 8 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 9 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 10 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09856 0.00014 0.01651 0.00000 0.11602 13 1D-2 -0.00014 0.07496 -0.00001 0.00000 0.00004 14 3 O 1S 0.44802 0.58566 0.52157 0.00000 0.08728 15 1PX 0.25137 0.16210 -0.27718 0.00000 -0.23397 16 1PY 0.06270 0.07924 -0.11702 0.00000 0.51663 17 1PZ 0.00000 0.00000 0.00000 0.55567 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 -0.02179 1 1 O 1S 0.33407 0.00000 -0.00252 0.00908 0.00000 2 1PX 0.48821 0.00000 -0.35872 0.36865 0.00000 3 1PY -0.28308 0.00000 -0.58883 -0.34279 0.00000 4 1PZ 0.00000 -0.69074 0.00000 0.00000 -0.43266 5 2 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 6 1PX -0.37002 0.00000 -0.07136 -0.00002 0.00000 7 1PY 0.00222 0.00000 0.00037 0.29407 0.00000 8 1PZ 0.00000 0.00039 0.00000 0.00000 0.78694 9 1D 0 -0.00009 0.00000 -0.00001 0.19278 0.00000 10 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00013 11 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07980 12 1D+2 0.00047 0.00000 0.00017 -0.32739 0.00000 13 1D-2 0.05394 0.00000 -0.20716 -0.00021 0.00000 14 3 O 1S -0.33327 0.00000 0.00263 0.00914 0.00000 15 1PX 0.48593 0.00000 -0.35957 -0.36837 0.00000 16 1PY 0.28790 0.00000 0.58932 -0.34310 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10701 0.30009 0.30765 0.31068 1 1 O 1S 0.09695 -0.19816 -0.07827 0.00000 0.05559 2 1PX -0.35133 0.25987 0.16563 0.00000 -0.13850 3 1PY -0.25288 -0.25345 -0.17503 0.00000 0.03946 4 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 5 2 S 1S -0.15768 -0.00006 0.12920 0.00000 -0.08391 6 1PX -0.00041 0.75969 0.00007 0.00000 -0.00002 7 1PY 0.74317 0.00039 -0.00821 0.00000 0.05491 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00007 -0.00882 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07376 -0.00036 0.92457 0.00000 0.09541 13 1D-2 -0.00010 0.28391 0.00110 0.00000 -0.00032 14 3 O 1S 0.09682 0.19812 -0.07818 0.00000 0.05555 15 1PX 0.35149 0.26005 -0.16559 0.00000 0.13857 16 1PY -0.25264 0.25368 -0.17496 0.00000 0.03950 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32315 0.34853 1 1 O 1S 0.00000 0.08763 2 1PX 0.00000 -0.20041 3 1PY 0.00000 -0.03086 4 1PZ -0.14944 0.00000 5 2 S 1S 0.00000 -0.00012 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00001 8 1PZ 0.00005 0.00000 9 1D 0 0.00000 0.00035 10 1D+1 0.97743 0.00000 11 1D-1 0.00024 0.00000 12 1D+2 0.00000 -0.00101 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08742 15 1PX 0.00000 -0.20014 16 1PY 0.00000 0.03080 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86888 2 1PX 0.24756 1.44451 3 1PY -0.07779 0.01058 1.67734 4 1PZ 0.00000 0.00000 0.00000 1.57389 5 2 S 1S 0.06012 -0.17685 -0.02794 0.00000 1.90281 6 1PX 0.33378 -0.46973 0.37342 0.00000 -0.00010 7 1PY -0.15134 0.53992 0.36886 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 9 1D 0 -0.07885 0.16205 -0.15741 0.00000 0.11567 10 1D+1 0.00000 0.00000 0.00000 0.29205 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04922 0.00000 12 1D+2 0.11985 -0.22822 0.35319 0.00000 -0.19963 13 1D-2 -0.05054 0.22534 0.20177 0.00000 -0.00011 14 3 O 1S 0.05665 -0.02869 0.11225 0.00000 0.06006 15 1PX 0.02866 0.12484 0.22833 0.00000 0.17688 16 1PY 0.11235 -0.22812 -0.06166 0.00000 -0.02780 17 1PZ 0.00000 0.00000 0.00000 -0.33679 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00003 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 -0.00005 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00009 0.00000 0.08924 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00001 12 1D+2 0.00010 -0.10493 0.00000 -0.14522 0.00000 13 1D-2 -0.08475 -0.00004 0.00000 -0.00009 0.00000 14 3 O 1S -0.33345 -0.15145 0.00000 -0.07876 0.00000 15 1PX -0.46925 -0.54057 0.00000 -0.16192 0.00000 16 1PY -0.37416 0.36810 0.00000 -0.15752 0.00000 17 1PZ 0.00000 0.00000 0.68511 0.00000 -0.29194 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26127 13 1D-2 0.00000 0.00012 0.10289 14 3 O 1S 0.00000 0.11965 0.05063 1.86907 15 1PX 0.00000 0.22769 0.22577 -0.24739 1.44431 16 1PY 0.00000 0.35351 -0.20106 -0.07795 -0.01090 17 1PZ -0.04935 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57405 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86888 2 1PX 0.00000 1.44451 3 1PY 0.00000 0.00000 1.67734 4 1PZ 0.00000 0.00000 0.00000 1.57389 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 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 1PX 0.77652 7 1PY 0.00000 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08924 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 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 1D-1 0.00393 12 1D+2 0.00000 0.26127 13 1D-2 0.00000 0.00000 0.10289 14 3 O 1S 0.00000 0.00000 0.00000 1.86907 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 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 1.67740 17 1PZ 0.00000 1.57405 Gross orbital populations: 1 1 1 O 1S 1.86888 2 1PX 1.44451 3 1PY 1.67734 4 1PZ 1.57389 5 2 S 1S 1.90281 6 1PX 0.77652 7 1PY 0.88924 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08924 11 1D-1 0.00393 12 1D+2 0.26127 13 1D-2 0.10289 14 3 O 1S 1.86907 15 1PX 1.44431 16 1PY 1.67740 17 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 1 O 6.564618 0.000000 0.000000 2 S 0.000000 4.870565 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564618 2 S 1.129435 3 O -0.564818 APT charges: 1 1 O -0.631751 2 S 1.263820 3 O -0.632068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631751 2 S 1.263820 3 O -0.632068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192201894D+01 E-N=-8.904344109840D+01 KE=-7.645172067765D+00 Symmetry A' KE=-6.539300040534D+00 Symmetry A" KE=-1.105872027231D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196699 -0.852094 2 O -1.129632 -0.830137 3 O -0.744317 -0.538171 4 O -0.568520 -0.331343 5 O -0.553927 -0.325282 6 O -0.547784 -0.313906 7 O -0.448695 -0.221593 8 O -0.447838 -0.218819 9 O -0.360341 -0.191242 10 V -0.021791 -0.065378 11 V 0.007347 -0.031939 12 V 0.107006 0.051075 13 V 0.300092 0.010247 14 V 0.307647 -0.064457 15 V 0.310678 -0.036214 16 V 0.323148 -0.041368 17 V 0.348529 0.009791 Total kinetic energy from orbitals=-7.645172067765D+00 Exact polarizability: 44.181 0.019 10.188 0.000 0.000 7.694 Approx polarizability: 50.696 0.021 8.649 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 --- -10.8586 -0.0013 -0.0010 0.0017 7.3581 14.8689 Low frequencies --- 224.4285 992.5160 1284.1708 Diagonal vibrational polarizability: 3.4255233 34.1479640 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 -- 224.4272 992.5160 1284.1708 Red. masses -- 20.3597 16.5845 20.8740 Frc consts -- 0.6042 9.6256 20.2816 IR Inten -- 63.0970 15.9420 209.9120 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 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 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 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 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 -- 13.70598 197.88938 211.59537 X 1.00000 -0.00045 0.00000 Y 0.00045 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31942 0.43769 0.40934 Rotational constants (GHZ): 131.67542 9.11995 8.52921 Zero-point vibrational energy 14960.0 (Joules/Mol) 3.57552 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.90 1428.01 1847.63 (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 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630610D+09 8.799761 20.262198 Total V=0 0.263411D+12 11.420633 26.296980 Vib (Bot) 0.365728D-02 -2.436842 -5.611037 Vib (Bot) 1 0.879722D+00 -0.055655 -0.128149 Vib (V=0) 0.152767D+01 0.184030 0.423746 Vib (V=0) 1 0.151188D+01 0.179519 0.413357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857563D+04 3.933266 9.056679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000097188 -0.000053673 0.000000000 2 16 -0.000360735 -0.000027002 0.000000000 3 8 0.000263546 0.000080675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360735 RMS 0.000156045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275128 RMS 0.000172872 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 0.54162 R2 0.00992 0.54083 A1 0.05947 0.05941 0.07077 ITU= 0 Eigenvalues --- 0.05648 0.53130 0.56543 Angle between quadratic step and forces= 32.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038982 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00000 0.00026 0.00026 2.65379 R2 2.65425 -0.00028 0.00000 -0.00046 -0.00046 2.65379 A1 2.42890 -0.00004 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-8.789367D-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(2,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(1,2,3) 139.1658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|O2S1|ZWL115|26-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,1.316153,-0.244411,0.|S,0.,0.24496,0.|O,-1.31615 3,-0.24551,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD= 5.742e-010|RMSF=1.560e-004|ZeroPoint=0.005698|Thermal=0.0091038|Dipole =0.0004824,0.7749144,0.|DipoleDeriv=-0.9159676,0.0631543,0.,0.2321105, -0.5673176,0.,0.,0.,-0.4119673,1.8323015,0.0008847,0.,0.0003301,1.1350 511,0.,0.,0.,0.8241064,-0.9163343,-0.0640387,0.,-0.2324407,-0.5677334, 0.,0.,0.,-0.4121363|Polar=44.1813896,0.0186318,10.1879509,0.,0.,7.6935 134|HyperPolar=0.0397398,90.2892538,0.0719142,14.7506422,0.,0.,0.,-0.0 001056,-2.1646159,0.|PG=CS [SG(O2S1)]|NImag=0||0.49168679,-0.15669125, 0.05993961,0.,0.,-0.00004854,-0.46710519,0.17367891,0.,0.93328710,0.13 970298,-0.05532693,0.,0.00003444,0.11092809,0.,0.,0.00005802,0.,0.,0.0 0002896,-0.02458169,-0.01698762,0.,-0.46618174,-0.13973743,0.,0.490763 34,0.01698837,-0.00461254,0.,-0.17371335,-0.05560146,0.,0.15672494,0.0 6021414,0.,0.,-0.00000946,0.,0.,-0.00008702,0.,0.,0.00009650||-0.00009 719,0.00005367,0.,0.00036073,0.00002700,0.,-0.00026355,-0.00008067,0.| ||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White 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 Fri Jan 26 13:35:00 2018.