Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5916. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \SO2\hnt14_so2optminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.81081 -0.00002 0.3705 O 1.42187 0.00008 1.74028 O 3.12573 -0.00002 -0.18051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 estimate D2E/DX2 ! ! R2 R(1,3) 1.4257 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.5877 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810809 -0.000018 0.370503 2 8 0 1.421865 0.000079 1.740278 3 8 0 3.125734 -0.000019 -0.180511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.423925 0.000000 3 O 1.425708 2.567606 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.309012 0.000000 2 8 0 1.283801 -0.306955 0.000000 3 8 0 -1.283801 -0.311068 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 82.7461217 9.5853593 8.5902587 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.583947237358 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 2.426032854533 -0.580061527486 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.426032854533 -0.587832947229 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 54.1810101829 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= 10 Cut=1.00D-07 Err=9.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.987133451820E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9870 ********************************************************************** 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 -- -1.19820 -1.11107 -0.75047 -0.56493 -0.55472 Alpha occ. eigenvalues -- -0.54514 -0.44771 -0.44552 -0.36851 Alpha virt. eigenvalues -- -0.03082 0.01358 0.08185 0.26688 0.27848 Alpha virt. eigenvalues -- 0.28301 0.28742 0.32278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19820 -1.11107 -0.75047 -0.56493 -0.55472 1 1 S 1S 0.62643 0.00529 0.53141 0.00000 -0.00187 2 1PX 0.00456 -0.47886 -0.00051 0.00000 -0.37947 3 1PY -0.23814 -0.00259 0.08065 0.00000 -0.00892 4 1PZ 0.00000 0.00000 0.00000 0.61305 0.00000 5 1D 0 -0.06778 -0.00044 0.01068 0.00000 0.00024 6 1D+1 0.00000 0.00000 0.00000 0.00095 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05465 0.00000 8 1D+2 0.07894 0.00027 -0.00927 0.00000 -0.00216 9 1D-2 -0.00073 0.08915 0.00011 0.00000 0.07115 10 2 O 1S 0.45426 -0.58619 -0.51703 0.00000 0.33067 11 1PX -0.24860 0.14990 -0.26100 0.00000 0.43721 12 1PY 0.08450 -0.09953 0.14150 0.00000 -0.35393 13 1PZ 0.00000 0.00000 0.00000 0.55954 0.00000 14 3 O 1S 0.44448 0.59390 -0.51725 0.00000 -0.33346 15 1PX 0.24538 0.15407 0.26024 0.00000 0.44519 16 1PY 0.08343 0.10129 0.14200 0.00000 0.34016 17 1PZ 0.00000 0.00000 0.00000 0.55507 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54514 -0.44771 -0.44552 -0.36851 -0.03082 1 1 S 1S 0.15191 0.00000 0.00054 0.49641 0.00000 2 1PX -0.00613 0.00000 -0.08443 -0.00003 0.00000 3 1PY 0.53466 0.00000 0.00180 0.33845 0.00000 4 1PZ 0.00000 0.00183 0.00000 0.00000 0.78861 5 1D 0 -0.01551 0.00000 -0.00001 0.17966 0.00000 6 1D+1 0.00000 -0.20785 0.00000 0.00000 -0.00059 7 1D-1 0.00000 -0.00027 0.00000 0.00000 0.10244 8 1D+2 0.12822 0.00000 0.00055 -0.30237 0.00000 9 1D-2 0.00225 0.00000 -0.20333 -0.00061 0.00000 10 2 O 1S 0.10399 0.00000 -0.00265 0.02361 0.00000 11 1PX 0.31027 0.00000 -0.43529 0.29745 0.00000 12 1PY 0.48238 0.00000 -0.53244 -0.41050 0.00000 13 1PZ 0.00000 -0.68973 0.00000 0.00000 -0.42880 14 3 O 1S 0.09399 0.00000 0.00325 0.02387 0.00000 15 1PX -0.29498 0.00000 -0.43919 -0.29619 0.00000 16 1PY 0.48860 0.00000 0.53445 -0.41168 0.00000 17 1PZ 0.00000 0.69359 0.00000 0.00000 -0.42864 11 12 13 14 15 V V V V V Eigenvalues -- 0.01358 0.08185 0.26688 0.27848 0.28301 1 1 S 1S -0.18625 -0.00037 0.12089 0.00000 -0.07974 2 1PX -0.00194 0.75535 0.00021 0.00000 0.00003 3 1PY 0.72810 0.00183 -0.00898 0.00000 0.07797 4 1PZ 0.00000 0.00000 0.00000 -0.04760 0.00000 5 1D 0 -0.19902 0.00012 -0.08956 0.00000 0.95663 6 1D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99324 0.00000 8 1D+2 0.06695 -0.00148 0.92417 0.00000 0.16502 9 1D-2 -0.00074 0.33677 0.00428 0.00000 -0.00135 10 2 O 1S 0.11449 -0.17912 -0.06726 0.00000 0.05223 11 1PX -0.39592 0.20357 0.12648 0.00000 -0.13572 12 1PY -0.16054 -0.28993 -0.20285 0.00000 0.03696 13 1PZ 0.00000 0.00000 0.00000 0.07487 0.00000 14 3 O 1S 0.11372 0.17905 -0.06699 0.00000 0.05220 15 1PX 0.39619 0.20471 -0.12665 0.00000 0.13623 16 1PY -0.15988 0.29066 -0.20245 0.00000 0.03732 17 1PZ 0.00000 0.00000 0.00000 0.07490 0.00000 16 17 V V Eigenvalues -- 0.28742 0.32278 1 1 S 1S 0.00000 -0.00056 2 1PX 0.00000 -0.22126 3 1PY 0.00000 0.00013 4 1PZ 0.00027 0.00000 5 1D 0 0.00000 0.00175 6 1D+1 0.97816 0.00000 7 1D-1 0.00025 0.00000 8 1D+2 0.00000 -0.00368 9 1D-2 0.00000 0.91225 10 2 O 1S 0.00000 0.09770 11 1PX 0.00000 -0.22277 12 1PY 0.00000 0.02515 13 1PZ -0.14735 0.00000 14 3 O 1S 0.00000 -0.09672 15 1PX 0.00000 -0.22143 16 1PY 0.00000 -0.02516 17 1PZ 0.14660 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.88868 2 1PX -0.00046 0.76098 3 1PY 0.28582 0.00012 0.92742 4 1PZ 0.00000 0.00000 0.00000 0.75166 5 1D 0 0.10009 -0.00021 0.13903 0.00000 0.07445 6 1D+1 0.00000 0.00000 0.00000 0.00040 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.06701 0.00000 8 1D+2 -0.17219 0.00047 -0.10662 0.00000 -0.12352 9 1D-2 -0.00026 -0.10508 -0.00011 0.00000 -0.00023 10 2 O 1S 0.06722 0.31429 -0.17545 0.00000 -0.06670 11 1PX -0.19980 -0.40768 0.59928 0.00000 0.12546 12 1PY -0.00505 0.44858 0.22543 0.00000 -0.17096 13 1PZ 0.00000 0.00000 0.00000 0.68352 0.00000 14 3 O 1S 0.06691 -0.31283 -0.17557 0.00000 -0.06631 15 1PX 0.19983 -0.40566 -0.60113 0.00000 -0.12490 16 1PY -0.00447 -0.45077 0.22231 0.00000 -0.17129 17 1PZ 0.00000 0.00000 0.00000 0.68311 0.00000 6 7 8 9 10 6 1D+1 0.08641 7 1D-1 0.00001 0.00597 8 1D+2 0.00000 0.00000 0.22838 9 1D-2 0.00000 0.00000 0.00034 0.10872 10 2 O 1S 0.00000 0.00000 0.09194 -0.05673 1.87602 11 1PX 0.00000 0.00000 -0.13701 0.26730 0.23830 12 1PY 0.00000 0.00000 0.38356 0.15099 -0.10316 13 1PZ 0.28778 -0.06079 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.09119 0.05676 0.04254 15 1PX 0.00000 0.00000 0.13506 0.26816 -0.00539 16 1PY 0.00000 0.00000 0.38396 -0.14828 0.11452 17 1PZ -0.28728 -0.06104 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.43554 12 1PY 0.06347 1.69405 13 1PZ 0.00000 0.00000 1.57763 14 3 O 1S 0.00517 0.11416 0.00000 1.87688 15 1PX 0.20073 0.19560 0.00000 -0.23744 1.43500 16 1PY -0.19480 0.03358 0.00000 -0.10361 -0.06491 17 1PZ 0.00000 0.00000 -0.33561 0.00000 0.00000 16 17 16 1PY 1.69389 17 1PZ 0.00000 1.57833 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.88868 2 1PX 0.00000 0.76098 3 1PY 0.00000 0.00000 0.92742 4 1PZ 0.00000 0.00000 0.00000 0.75166 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.07445 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08641 7 1D-1 0.00000 0.00597 8 1D+2 0.00000 0.00000 0.22838 9 1D-2 0.00000 0.00000 0.00000 0.10872 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.87602 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.43554 12 1PY 0.00000 1.69405 13 1PZ 0.00000 0.00000 1.57763 14 3 O 1S 0.00000 0.00000 0.00000 1.87688 15 1PX 0.00000 0.00000 0.00000 0.00000 1.43500 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 1.69389 17 1PZ 0.00000 1.57833 Gross orbital populations: 1 1 1 S 1S 1.88868 2 1PX 0.76098 3 1PY 0.92742 4 1PZ 0.75166 5 1D 0 0.07445 6 1D+1 0.08641 7 1D-1 0.00597 8 1D+2 0.22838 9 1D-2 0.10872 10 2 O 1S 1.87602 11 1PX 1.43554 12 1PY 1.69405 13 1PZ 1.57763 14 3 O 1S 1.87688 15 1PX 1.43500 16 1PY 1.69389 17 1PZ 1.57833 Condensed to atoms (all electrons): 1 2 3 1 S 4.832671 0.000000 0.000000 2 O 0.000000 6.583233 0.000000 3 O 0.000000 0.000000 6.584096 Mulliken charges: 1 1 S 1.167329 2 O -0.583233 3 O -0.584096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.167329 2 O -0.583233 3 O -0.584096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0050 Y= 2.6930 Z= 0.0000 Tot= 2.6930 N-N= 5.418101018289D+01 E-N=-8.899785759072D+01 KE=-7.589030689854D+00 Symmetry A' KE=-6.499219432605D+00 Symmetry A" KE=-1.089811257248D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.198203 -0.846442 2 O -1.111071 -0.811947 3 O -0.750469 -0.543668 4 O -0.564926 -0.327063 5 O -0.554719 -0.319458 6 O -0.545145 -0.318976 7 O -0.447709 -0.217843 8 O -0.445523 -0.213193 9 O -0.368513 -0.195925 10 V -0.030815 -0.072284 11 V 0.013580 -0.024174 12 V 0.081851 0.021735 13 V 0.266883 0.000784 14 V 0.278477 -0.061867 15 V 0.283011 -0.038449 16 V 0.287419 -0.044335 17 V 0.322776 0.024167 Total kinetic energy from orbitals=-7.589030689854D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.013706635 0.000001260 0.010108413 2 8 -0.002136461 -0.000000857 -0.009825090 3 8 -0.011570174 -0.000000402 -0.000283324 ------------------------------------------------------------------- Cartesian Forces: Max 0.013706635 RMS 0.007638339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012751643 RMS 0.010844226 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 1.08592 R2 0.00000 1.07658 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.07658 1.08592 RFO step: Lambda=-8.24170593D-04 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03558531 RMS(Int)= 0.00071844 Iteration 2 RMS(Cart)= 0.00072537 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69083 -0.00887 0.00000 -0.00816 -0.00816 2.68267 R2 2.69420 -0.01056 0.00000 -0.00980 -0.00980 2.68440 A1 2.24428 0.01275 0.00000 0.05084 0.05084 2.29512 Item Value Threshold Converged? Maximum Force 0.012752 0.000450 NO RMS Force 0.010844 0.000300 NO Maximum Displacement 0.033164 0.001800 NO RMS Displacement 0.035301 0.001200 NO Predicted change in Energy=-4.132205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.828359 -0.000016 0.385661 2 8 0 1.405866 0.000079 1.740941 3 8 0 3.124184 -0.000020 -0.196332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.419606 0.000000 3 O 1.420521 2.589526 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.291620 0.000000 2 8 0 1.294762 -0.290507 0.000000 3 8 0 -1.294762 -0.292734 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 92.9095075 9.4237719 8.5559459 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 54.1802426732 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000335 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=4.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.994019220580E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009631227 0.000000914 0.007467395 2 8 -0.000614982 -0.000000677 -0.008200086 3 8 -0.009016245 -0.000000237 0.000732691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009631227 RMS 0.005753952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008524970 RMS 0.008105446 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= -6.89D-04 DEPred=-4.13D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 5.0454D-01 1.5724D-01 Trust test= 1.67D+00 RLast= 5.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.99602 R2 -0.10440 0.95670 A1 0.11569 0.12766 0.13425 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09593 0.90838 1.08266 RFO step: Lambda=-5.27185943D-05 EMin= 9.59284705D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06686169 RMS(Int)= 0.00270129 Iteration 2 RMS(Cart)= 0.00278698 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 -0.00765 -0.01632 -0.00523 -0.02155 2.66112 R2 2.68440 -0.00852 -0.01961 -0.00466 -0.02427 2.66013 A1 2.29512 0.00812 0.10168 -0.00343 0.09825 2.39337 Item Value Threshold Converged? Maximum Force 0.008525 0.000450 NO RMS Force 0.008105 0.000300 NO Maximum Displacement 0.065382 0.001800 NO RMS Displacement 0.065887 0.001200 NO Predicted change in Energy=-6.125952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.862957 -0.000013 0.415688 2 8 0 1.378163 0.000077 1.737812 3 8 0 3.117288 -0.000023 -0.223230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.408204 0.000000 3 O 1.407680 2.621115 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.257264 0.000000 2 8 0 1.310557 -0.257982 0.000000 3 8 0 -1.310557 -0.256547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 119.3814439 9.1979937 8.5400106 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 54.2304981155 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000646 Ang= 0.07 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=7.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100095140608 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001538372 0.000000212 0.002013917 2 8 0.000017097 -0.000000163 -0.002036965 3 8 -0.001555469 -0.000000049 0.000023048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036965 RMS 0.001201480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918337 RMS 0.001727714 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.93D-04 DEPred=-6.13D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.1041D-01 Trust test= 1.13D+00 RLast= 1.03D-01 DXMaxT set to 3.10D-01 The second derivative matrix: R1 R2 A1 R1 0.98193 R2 -0.11649 0.94836 A1 0.12829 0.13613 0.12586 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08028 0.89296 1.08291 RFO step: Lambda=-8.06913333D-07 EMin= 8.02769892D-02 Quartic linear search produced a step of 0.33008. Iteration 1 RMS(Cart)= 0.02199578 RMS(Int)= 0.00030398 Iteration 2 RMS(Cart)= 0.00031411 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66112 -0.00192 -0.00711 -0.00013 -0.00725 2.65387 R2 2.66013 -0.00140 -0.00801 0.00077 -0.00724 2.65289 A1 2.39337 0.00182 0.03243 0.00075 0.03318 2.42655 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.021820 0.001800 NO RMS Displacement 0.021897 0.001200 NO Predicted change in Energy=-3.425022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.874504 -0.000011 0.425931 2 8 0 1.369228 0.000077 1.736256 3 8 0 3.114676 -0.000023 -0.231918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404370 0.000000 3 O 1.403849 2.630646 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245688 0.000000 2 8 0 1.315323 -0.246432 0.000000 3 8 0 -1.315323 -0.244943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.8969545 9.1314669 8.5359900 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 54.2478329960 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137326028 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000405583 0.000000010 0.000296354 2 8 -0.000092461 0.000000001 0.000046548 3 8 0.000498043 -0.000000011 -0.000342902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498043 RMS 0.000264295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600659 RMS 0.000365472 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.22D-05 DEPred=-3.43D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.2204D-01 1.0418D-01 Trust test= 1.23D+00 RLast= 3.47D-02 DXMaxT set to 3.10D-01 The second derivative matrix: R1 R2 A1 R1 0.98822 R2 -0.09944 0.97552 A1 0.13396 0.13093 0.10721 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06433 0.92503 1.08159 RFO step: Lambda=-4.75996361D-07 EMin= 6.43263055D-02 Quartic linear search produced a step of 0.01537. Iteration 1 RMS(Cart)= 0.00095165 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65387 0.00008 -0.00011 0.00006 -0.00005 2.65383 R2 2.65289 0.00060 -0.00011 0.00055 0.00044 2.65333 A1 2.42655 0.00018 0.00051 0.00075 0.00126 2.42781 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-2.458051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.874840 -0.000011 0.426348 2 8 0 1.368778 0.000077 1.736341 3 8 0 3.114790 -0.000024 -0.232419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404344 0.000000 3 O 1.404083 2.631458 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245292 0.000000 2 8 0 1.315729 -0.245666 0.000000 3 8 0 -1.315729 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3199360 9.1258273 8.5328530 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 54.2452087399 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 Ang= -0.02 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=1.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137680406 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000206943 0.000000005 0.000145718 2 8 -0.000033685 0.000000000 0.000012576 3 8 0.000240628 -0.000000005 -0.000158294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240628 RMS 0.000128370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286767 RMS 0.000171169 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.54D-07 DEPred=-2.46D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.34D-03 DXMaxT set to 3.10D-01 The second derivative matrix: R1 R2 A1 R1 0.98666 R2 -0.13213 0.60487 A1 0.12670 0.03213 0.08351 ITU= 0 1 1 1 Eigenvalues --- 0.06136 0.57268 1.04101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.19598421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77315 -0.77315 Iteration 1 RMS(Cart)= 0.00057832 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00002 -0.00004 0.00003 -0.00001 2.65382 R2 2.65333 0.00029 0.00034 0.00009 0.00044 2.65377 A1 2.42781 0.00007 0.00097 -0.00028 0.00070 2.42850 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-8.724739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4041 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 139.103 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.874840 -0.000011 0.426348 2 8 0 1.368778 0.000077 1.736341 3 8 0 3.114790 -0.000024 -0.232419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404344 0.000000 3 O 1.404083 2.631458 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245292 0.000000 2 8 0 1.315729 -0.245666 0.000000 3 8 0 -1.315729 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3199360 9.1258273 8.5328530 ********************************************************************** 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 -- -1.19691 -1.12969 -0.74428 -0.56860 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02176 0.00746 0.10693 0.30010 0.30764 Alpha virt. eigenvalues -- 0.31069 0.32312 0.34857 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19691 -1.12969 -0.74428 -0.56860 -0.55396 1 1 S 1S 0.63678 0.00104 -0.51942 0.00000 0.11765 2 1PX -0.00089 0.49623 -0.00008 0.00000 -0.00098 3 1PY -0.20249 -0.00045 -0.06823 0.00000 0.55892 4 1PZ 0.00000 0.00000 0.00000 0.61596 0.00000 5 1D 0 -0.07199 -0.00010 -0.01382 0.00000 -0.01877 6 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04439 0.00000 8 1D+2 0.09848 0.00009 0.01650 0.00000 0.11620 9 1D-2 0.00010 -0.07509 0.00001 0.00000 -0.00003 10 2 O 1S 0.44844 0.58531 0.52152 0.00000 0.08696 11 1PX -0.25152 -0.16187 0.27719 0.00000 0.23371 12 1PY 0.06285 0.07931 -0.11722 0.00000 0.51707 13 1PZ 0.00000 0.00000 0.00000 0.55583 0.00000 14 3 O 1S 0.45031 -0.58383 0.52147 0.00000 0.08499 15 1PX 0.25213 -0.16105 -0.27730 0.00000 -0.23097 16 1PY 0.06298 -0.07903 -0.11710 0.00000 0.51943 17 1PZ 0.00000 0.00000 0.00000 0.55648 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 -0.02176 1 1 S 1S -0.00040 0.00000 0.00005 0.51208 0.00000 2 1PX -0.36991 0.00000 0.07147 0.00001 0.00000 3 1PY -0.00150 0.00000 0.00025 0.29437 0.00000 4 1PZ 0.00000 0.00026 0.00000 0.00000 0.78696 5 1D 0 0.00006 0.00000 0.00000 0.19270 0.00000 6 1D+1 0.00000 0.21128 0.00000 0.00000 0.00009 7 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07997 8 1D+2 -0.00032 0.00000 0.00011 -0.32724 0.00000 9 1D-2 0.05398 0.00000 0.20720 0.00014 0.00000 10 2 O 1S 0.33339 0.00000 0.00263 0.00919 0.00000 11 1PX 0.48606 0.00000 0.35999 0.36806 0.00000 12 1PY -0.28760 0.00000 0.58888 -0.34336 0.00000 13 1PZ 0.00000 0.69142 0.00000 0.00000 -0.43259 14 3 O 1S -0.33394 0.00000 -0.00256 0.00915 0.00000 15 1PX 0.48761 0.00000 0.35941 -0.36825 0.00000 16 1PY 0.28434 0.00000 -0.58855 -0.34315 0.00000 17 1PZ 0.00000 -0.69086 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00746 0.10693 0.30010 0.30764 0.31069 1 1 S 1S -0.15787 0.00004 0.12904 0.00000 -0.08411 2 1PX 0.00028 0.75968 -0.00005 0.00000 0.00002 3 1PY 0.74310 -0.00027 -0.00812 0.00000 0.05505 4 1PZ 0.00000 0.00000 0.00000 -0.03574 0.00000 5 1D 0 -0.15476 -0.00004 -0.00768 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 8 1D+2 0.07371 0.00025 0.92473 0.00000 0.09428 9 1D-2 0.00007 0.28423 -0.00075 0.00000 0.00022 10 2 O 1S 0.09701 -0.19811 -0.07811 0.00000 0.05571 11 1PX -0.35173 0.25960 0.16513 0.00000 -0.13878 12 1PY -0.25221 -0.25391 -0.17512 0.00000 0.03976 13 1PZ 0.00000 0.00000 0.00000 0.05953 0.00000 14 3 O 1S 0.09710 0.19814 -0.07817 0.00000 0.05573 15 1PX 0.35162 0.25948 -0.16515 0.00000 0.13874 16 1PY -0.25237 0.25376 -0.17517 0.00000 0.03973 17 1PZ 0.00000 0.00000 0.00000 0.05954 0.00000 16 17 V V Eigenvalues -- 0.32312 0.34857 1 1 S 1S 0.00000 0.00008 2 1PX 0.00000 -0.18626 3 1PY 0.00000 0.00000 4 1PZ -0.00003 0.00000 5 1D 0 0.00000 -0.00024 6 1D+1 0.97742 0.00000 7 1D-1 -0.00017 0.00000 8 1D+2 0.00000 0.00069 9 1D-2 0.00000 0.93152 10 2 O 1S 0.00000 0.08759 11 1PX 0.00000 -0.20034 12 1PY 0.00000 -0.03053 13 1PZ -0.14935 0.00000 14 3 O 1S 0.00000 -0.08773 15 1PX 0.00000 -0.20053 16 1PY 0.00000 0.03057 17 1PZ 0.14945 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90270 2 1PX 0.00007 0.77638 3 1PY 0.24599 -0.00002 0.88941 4 1PZ 0.00000 0.00000 0.00000 0.75883 5 1D 0 0.11562 0.00003 0.12352 0.00000 0.08572 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05469 0.00000 8 1D+2 -0.19953 -0.00007 -0.10491 0.00000 -0.14512 9 1D-2 0.00008 -0.08485 0.00003 0.00000 0.00006 10 2 O 1S 0.06016 0.33356 -0.15168 0.00000 -0.07878 11 1PX -0.17701 -0.46884 0.54084 0.00000 0.16172 12 1PY -0.02772 0.37454 0.36748 0.00000 -0.15761 13 1PZ 0.00000 0.00000 0.00000 0.68511 0.00000 14 3 O 1S 0.06020 -0.33379 -0.15161 0.00000 -0.07884 15 1PX 0.17699 -0.46917 -0.54040 0.00000 -0.16181 16 1PY -0.02782 -0.37404 0.36799 0.00000 -0.15753 17 1PZ 0.00000 0.00000 0.00000 0.68518 0.00000 6 7 8 9 10 6 1D+1 0.08928 7 1D-1 -0.00001 0.00394 8 1D+2 0.00000 0.00000 0.26112 9 1D-2 0.00000 0.00000 -0.00008 0.10297 10 2 O 1S 0.00000 0.00000 0.11963 -0.05072 1.86893 11 1PX 0.00000 0.00000 -0.22723 0.22602 0.24746 12 1PY 0.00000 0.00000 0.35373 0.20096 -0.07811 13 1PZ 0.29202 -0.04942 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11977 0.05066 0.05661 15 1PX 0.00000 0.00000 0.22759 0.22573 0.02846 16 1PY 0.00000 0.00000 0.35351 -0.20145 0.11236 17 1PZ -0.29209 -0.04933 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44445 12 1PY 0.01105 1.67748 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02844 0.11243 0.00000 1.86880 15 1PX 0.12533 0.22802 0.00000 -0.24758 1.44460 16 1PY -0.22816 -0.06108 0.00000 -0.07800 -0.01083 17 1PZ 0.00000 0.00000 -0.33674 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57392 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90270 2 1PX 0.00000 0.77638 3 1PY 0.00000 0.00000 0.88941 4 1PZ 0.00000 0.00000 0.00000 0.75883 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08572 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08928 7 1D-1 0.00000 0.00394 8 1D+2 0.00000 0.00000 0.26112 9 1D-2 0.00000 0.00000 0.00000 0.10297 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44445 12 1PY 0.00000 1.67748 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86880 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44460 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 1.67744 17 1PZ 0.00000 1.57392 Gross orbital populations: 1 1 1 S 1S 1.90270 2 1PX 0.77638 3 1PY 0.88941 4 1PZ 0.75883 5 1D 0 0.08572 6 1D+1 0.08928 7 1D-1 0.00394 8 1D+2 0.26112 9 1D-2 0.10297 10 2 O 1S 1.86893 11 1PX 1.44445 12 1PY 1.67748 13 1PZ 1.57403 14 3 O 1S 1.86880 15 1PX 1.44460 16 1PY 1.67744 17 1PZ 1.57392 Condensed to atoms (all electrons): 1 2 3 1 S 4.870352 0.000000 0.000000 2 O 0.000000 6.564892 0.000000 3 O 0.000000 0.000000 6.564756 Mulliken charges: 1 1 S 1.129648 2 O -0.564892 3 O -0.564756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129648 2 O -0.564892 3 O -0.564756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9730 Z= 0.0000 Tot= 1.9730 N-N= 5.424520873992D+01 E-N=-8.904864658854D+01 KE=-7.645660730950D+00 Symmetry A' KE=-6.539660404582D+00 Symmetry A" KE=-1.106000326368D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196914 -0.852225 2 O -1.129692 -0.830177 3 O -0.744282 -0.538165 4 O -0.568595 -0.331394 5 O -0.553965 -0.325308 6 O -0.547769 -0.313882 7 O -0.448749 -0.221606 8 O -0.447884 -0.218818 9 O -0.360341 -0.191255 10 V -0.021757 -0.065355 11 V 0.007458 -0.031829 12 V 0.106931 0.050967 13 V 0.300099 0.010103 14 V 0.307644 -0.064442 15 V 0.310694 -0.036072 16 V 0.323116 -0.041357 17 V 0.348570 0.009933 Total kinetic energy from orbitals=-7.645660730950D+00 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|O2S1|HNT14|08-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|S,1.8748402966,-0.0000114235,0.42634757 52|O,1.3687779912,0.0000769423,1.7363412671|O,3.1147897123,-0.00002351 87,-0.2324188422||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RM SD=6.185e-009|RMSF=1.284e-004|Dipole=-0.5803851,-0.0000604,-0.5154542| PG=CS [SG(O2S1)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:31:48 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.8748402966,-0.0000114235,0.4263475752 O,0,1.3687779912,0.0000769423,1.7363412671 O,0,3.1147897123,-0.0000235187,-0.2324188422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4041 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.874840 -0.000011 0.426348 2 8 0 1.368778 0.000077 1.736341 3 8 0 3.114790 -0.000024 -0.232419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404344 0.000000 3 O 1.404083 2.631458 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245292 0.000000 2 8 0 1.315729 -0.245666 0.000000 3 8 0 -1.315729 -0.244917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3199360 9.1258273 8.5328530 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463533887741 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 2.486367751856 -0.464241491772 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.486367751856 -0.462826283710 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 54.2452087399 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\SO2\hnt14_so2optminPM6.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) = -0.100137680406 A.U. after 2 cycles NFock= 1 Conv=0.95D-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=6.12D-01 Max=3.26D+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=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=5.18D-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=6.34D-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 20.68 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 -- -1.19691 -1.12969 -0.74428 -0.56860 -0.55396 Alpha occ. eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 Alpha virt. eigenvalues -- -0.02176 0.00746 0.10693 0.30010 0.30764 Alpha virt. eigenvalues -- 0.31069 0.32312 0.34857 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19691 -1.12969 -0.74428 -0.56860 -0.55396 1 1 S 1S 0.63678 0.00104 -0.51942 0.00000 0.11765 2 1PX -0.00089 0.49623 -0.00008 0.00000 -0.00098 3 1PY -0.20249 -0.00045 -0.06823 0.00000 0.55892 4 1PZ 0.00000 0.00000 0.00000 0.61596 0.00000 5 1D 0 -0.07199 -0.00010 -0.01382 0.00000 -0.01877 6 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04439 0.00000 8 1D+2 0.09848 0.00009 0.01650 0.00000 0.11620 9 1D-2 0.00010 -0.07509 0.00001 0.00000 -0.00003 10 2 O 1S 0.44844 0.58531 0.52152 0.00000 0.08696 11 1PX -0.25152 -0.16187 0.27719 0.00000 0.23371 12 1PY 0.06285 0.07931 -0.11722 0.00000 0.51707 13 1PZ 0.00000 0.00000 0.00000 0.55583 0.00000 14 3 O 1S 0.45031 -0.58383 0.52147 0.00000 0.08499 15 1PX 0.25213 -0.16105 -0.27730 0.00000 -0.23097 16 1PY 0.06298 -0.07903 -0.11710 0.00000 0.51943 17 1PZ 0.00000 0.00000 0.00000 0.55648 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54777 -0.44875 -0.44788 -0.36034 -0.02176 1 1 S 1S -0.00040 0.00000 0.00005 0.51208 0.00000 2 1PX -0.36991 0.00000 0.07147 0.00001 0.00000 3 1PY -0.00150 0.00000 0.00025 0.29437 0.00000 4 1PZ 0.00000 0.00026 0.00000 0.00000 0.78696 5 1D 0 0.00006 0.00000 0.00000 0.19270 0.00000 6 1D+1 0.00000 0.21128 0.00000 0.00000 0.00009 7 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07997 8 1D+2 -0.00032 0.00000 0.00011 -0.32724 0.00000 9 1D-2 0.05398 0.00000 0.20720 0.00014 0.00000 10 2 O 1S 0.33339 0.00000 0.00263 0.00919 0.00000 11 1PX 0.48606 0.00000 0.35999 0.36806 0.00000 12 1PY -0.28760 0.00000 0.58888 -0.34336 0.00000 13 1PZ 0.00000 0.69142 0.00000 0.00000 -0.43259 14 3 O 1S -0.33394 0.00000 -0.00256 0.00915 0.00000 15 1PX 0.48761 0.00000 0.35941 -0.36825 0.00000 16 1PY 0.28434 0.00000 -0.58855 -0.34315 0.00000 17 1PZ 0.00000 -0.69086 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00746 0.10693 0.30010 0.30764 0.31069 1 1 S 1S -0.15787 0.00004 0.12904 0.00000 -0.08411 2 1PX 0.00028 0.75968 -0.00005 0.00000 0.00002 3 1PY 0.74310 -0.00027 -0.00812 0.00000 0.05505 4 1PZ 0.00000 0.00000 0.00000 -0.03574 0.00000 5 1D 0 -0.15476 -0.00004 -0.00768 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 8 1D+2 0.07371 0.00025 0.92473 0.00000 0.09428 9 1D-2 0.00007 0.28423 -0.00075 0.00000 0.00022 10 2 O 1S 0.09701 -0.19811 -0.07811 0.00000 0.05571 11 1PX -0.35173 0.25960 0.16513 0.00000 -0.13878 12 1PY -0.25221 -0.25391 -0.17512 0.00000 0.03976 13 1PZ 0.00000 0.00000 0.00000 0.05953 0.00000 14 3 O 1S 0.09710 0.19814 -0.07817 0.00000 0.05573 15 1PX 0.35162 0.25948 -0.16515 0.00000 0.13874 16 1PY -0.25237 0.25376 -0.17517 0.00000 0.03973 17 1PZ 0.00000 0.00000 0.00000 0.05954 0.00000 16 17 V V Eigenvalues -- 0.32312 0.34857 1 1 S 1S 0.00000 0.00008 2 1PX 0.00000 -0.18626 3 1PY 0.00000 0.00000 4 1PZ -0.00003 0.00000 5 1D 0 0.00000 -0.00024 6 1D+1 0.97742 0.00000 7 1D-1 -0.00017 0.00000 8 1D+2 0.00000 0.00069 9 1D-2 0.00000 0.93152 10 2 O 1S 0.00000 0.08759 11 1PX 0.00000 -0.20034 12 1PY 0.00000 -0.03053 13 1PZ -0.14935 0.00000 14 3 O 1S 0.00000 -0.08773 15 1PX 0.00000 -0.20053 16 1PY 0.00000 0.03057 17 1PZ 0.14945 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90270 2 1PX 0.00007 0.77638 3 1PY 0.24599 -0.00002 0.88941 4 1PZ 0.00000 0.00000 0.00000 0.75883 5 1D 0 0.11562 0.00003 0.12352 0.00000 0.08572 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05469 0.00000 8 1D+2 -0.19953 -0.00007 -0.10491 0.00000 -0.14512 9 1D-2 0.00008 -0.08485 0.00003 0.00000 0.00006 10 2 O 1S 0.06016 0.33356 -0.15168 0.00000 -0.07878 11 1PX -0.17701 -0.46884 0.54084 0.00000 0.16172 12 1PY -0.02772 0.37454 0.36748 0.00000 -0.15761 13 1PZ 0.00000 0.00000 0.00000 0.68511 0.00000 14 3 O 1S 0.06020 -0.33379 -0.15161 0.00000 -0.07884 15 1PX 0.17699 -0.46917 -0.54040 0.00000 -0.16181 16 1PY -0.02782 -0.37404 0.36799 0.00000 -0.15753 17 1PZ 0.00000 0.00000 0.00000 0.68518 0.00000 6 7 8 9 10 6 1D+1 0.08928 7 1D-1 -0.00001 0.00394 8 1D+2 0.00000 0.00000 0.26112 9 1D-2 0.00000 0.00000 -0.00008 0.10297 10 2 O 1S 0.00000 0.00000 0.11963 -0.05072 1.86893 11 1PX 0.00000 0.00000 -0.22723 0.22602 0.24746 12 1PY 0.00000 0.00000 0.35373 0.20096 -0.07811 13 1PZ 0.29202 -0.04942 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11977 0.05066 0.05661 15 1PX 0.00000 0.00000 0.22759 0.22573 0.02846 16 1PY 0.00000 0.00000 0.35351 -0.20145 0.11236 17 1PZ -0.29209 -0.04933 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44445 12 1PY 0.01105 1.67748 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02844 0.11243 0.00000 1.86880 15 1PX 0.12533 0.22802 0.00000 -0.24758 1.44460 16 1PY -0.22816 -0.06108 0.00000 -0.07800 -0.01083 17 1PZ 0.00000 0.00000 -0.33674 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57392 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90270 2 1PX 0.00000 0.77638 3 1PY 0.00000 0.00000 0.88941 4 1PZ 0.00000 0.00000 0.00000 0.75883 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08572 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08928 7 1D-1 0.00000 0.00394 8 1D+2 0.00000 0.00000 0.26112 9 1D-2 0.00000 0.00000 0.00000 0.10297 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44445 12 1PY 0.00000 1.67748 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86880 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44460 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 1.67744 17 1PZ 0.00000 1.57392 Gross orbital populations: 1 1 1 S 1S 1.90270 2 1PX 0.77638 3 1PY 0.88941 4 1PZ 0.75883 5 1D 0 0.08572 6 1D+1 0.08928 7 1D-1 0.00394 8 1D+2 0.26112 9 1D-2 0.10297 10 2 O 1S 1.86893 11 1PX 1.44445 12 1PY 1.67748 13 1PZ 1.57403 14 3 O 1S 1.86880 15 1PX 1.44460 16 1PY 1.67744 17 1PZ 1.57392 Condensed to atoms (all electrons): 1 2 3 1 S 4.870352 0.000000 0.000000 2 O 0.000000 6.564892 0.000000 3 O 0.000000 0.000000 6.564756 Mulliken charges: 1 1 S 1.129648 2 O -0.564892 3 O -0.564756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129648 2 O -0.564892 3 O -0.564756 APT charges: 1 1 S 1.263913 2 O -0.632064 3 O -0.631848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263913 2 O -0.632064 3 O -0.631848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9730 Z= 0.0000 Tot= 1.9730 N-N= 5.424520873992D+01 E-N=-8.904864658547D+01 KE=-7.645660731600D+00 Symmetry A' KE=-6.539660404821D+00 Symmetry A" KE=-1.106000326779D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196915 -0.852225 2 O -1.129692 -0.830177 3 O -0.744282 -0.538165 4 O -0.568595 -0.331394 5 O -0.553965 -0.325308 6 O -0.547769 -0.313882 7 O -0.448749 -0.221606 8 O -0.447884 -0.218818 9 O -0.360341 -0.191255 10 V -0.021757 -0.065355 11 V 0.007458 -0.031829 12 V 0.106931 0.050967 13 V 0.300099 0.010103 14 V 0.307644 -0.064442 15 V 0.310694 -0.036072 16 V 0.323116 -0.041357 17 V 0.348570 0.009933 Total kinetic energy from orbitals=-7.645660731600D+00 Exact polarizability: 44.148 -0.013 10.197 0.000 0.000 7.693 Approx polarizability: 50.644 -0.015 8.656 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 --- -14.8005 -10.1657 -0.0063 -0.0012 0.0006 3.5308 Low frequencies --- 224.3604 993.1030 1284.5681 Diagonal vibrational polarizability: 3.4193089 34.2041548 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 -- 224.3598 993.1030 1284.5681 Red. masses -- 20.3570 16.5863 20.8727 Frc consts -- 0.6037 9.6380 20.2928 IR Inten -- 63.1625 15.9932 209.6614 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.74309 197.76193 211.50501 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) 6.30236 0.43797 0.40951 Rotational constants (GHZ): 131.31994 9.12583 8.53285 Zero-point vibrational energy 14965.5 (Joules/Mol) 3.57683 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.80 1428.85 1848.20 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009106 Thermal correction to Enthalpy= 0.010050 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094438 Sum of electronic and thermal Energies= -0.091032 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.980 Vibrational 3.937 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.629817D+09 8.799215 20.260941 Total V=0 0.263662D+12 11.421048 26.297935 Vib (Bot) 0.364970D-02 -2.437743 -5.613110 Vib (Bot) 1 0.880012D+00 -0.055512 -0.127820 Vib (V=0) 0.152789D+01 0.184091 0.423884 Vib (V=0) 1 0.151214D+01 0.179591 0.413524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858263D+04 3.933620 9.057495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000206944 0.000000005 0.000145719 2 8 -0.000033684 0.000000000 0.000012576 3 8 0.000240628 -0.000000005 -0.000158295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240628 RMS 0.000128371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000286768 RMS 0.000171170 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 0.54143 R2 0.00997 0.54197 A1 0.05952 0.05955 0.07109 ITU= 0 Eigenvalues --- 0.05677 0.53173 0.56599 Angle between quadratic step and forces= 41.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054820 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00002 0.00000 -0.00004 -0.00004 2.65379 R2 2.65333 0.00029 0.00000 0.00046 0.00046 2.65379 A1 2.42781 0.00007 0.00000 0.00065 0.00065 2.42846 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.847984D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4041 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 139.103 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|O2S1|HNT14|08-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,1.8748402966,-0.0000114235,0.4263475752|O,1.36877 79912,0.0000769423,1.7363412671|O,3.1147897123,-0.0000235187,-0.232418 8422||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=9.466e-01 0|RMSF=1.284e-004|ZeroPoint=0.0057|Thermal=0.0091059|Dipole=-0.580385, -0.0000604,-0.5154542|DipoleDeriv=1.4417948,-0.0000074,-0.3453181,-0.0 000074,0.8246349,0.0000448,-0.3449398,0.0000448,1.5253079,-0.5741584,0 .0000004,0.0706488,0.0000139,-0.4123737,-0.0000375,0.2392785,-0.000032 ,-0.9096602,-0.8676365,0.0000071,0.2746694,-0.0000065,-0.4122585,-0.00 00073,0.1056617,-0.0000128,-0.6156478|Polar=25.1412556,-0.0007779,7.69 31078,-16.853624,0.0011706,29.2043158|HyperPolar=-95.4782691,-0.000418 7,1.6249211,0.0005066,35.2094309,0.0023288,1.4420052,16.8569896,-0.008 0981,-105.0771788|PG=CS [SG(O2S1)]|NImag=0||0.47352608,-0.00001717,-0. 00006275,-0.40828182,0.00003239,0.57138090,-0.08071937,0.00001083,0.16 825600,0.09416667,0.00001356,-0.00001819,-0.00002986,-0.00001255,0.000 00271,0.20225819,-0.00002874,-0.44151265,-0.19521731,0.00003024,0.4573 4543,-0.39280680,0.00000634,0.24002560,-0.01344719,-0.00000101,-0.0070 4081,0.40625396,0.00000362,0.00008090,-0.00000254,0.00000172,0.0000154 9,-0.00000150,-0.00000533,-0.00009637,0.20602339,-0.00000365,-0.129868 28,0.02696146,-0.00000039,-0.01583283,-0.23298469,0.00000404,0.1457011 9||0.00020694,0.,-0.00014572,0.00003368,0.,-0.00001258,-0.00024063,0., 0.00015829|||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. 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 Thu Mar 08 15:31:51 2018.