Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.04274 0.99646 0.20948 O 1.44888 -0.07246 -0.01091 O -1.44888 0.05374 0.01091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,3) 1.7757 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3251 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 0.042742 0.996465 0.209479 2 8 0 1.448884 -0.072457 -0.010911 3 8 0 -1.448884 0.053743 0.010911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.780000 0.000000 3 O 1.775697 2.900596 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 0.514146 0.000000 2 8 0 1.450293 -0.517866 0.000000 3 8 0 -1.450293 -0.510426 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8900314 7.5108618 6.0025276 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.971595566897 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 2.740657172731 -0.978624940601 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 -2.740657172731 -0.964566193193 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 50.7424564200 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= 9 Cut=1.00D-07 Err=9.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.581759717828E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0085 ********************************************************************** 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 -- -1.02199 -0.95963 -0.81881 -0.56438 -0.48927 Alpha occ. eigenvalues -- -0.47841 -0.39967 -0.39844 -0.39778 Alpha virt. eigenvalues -- -0.11954 -0.04406 -0.02730 0.05517 0.07366 Alpha virt. eigenvalues -- 0.07760 0.08210 0.10212 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02199 -0.95963 -0.81881 -0.56438 -0.48927 1 1 S 1S 0.60868 0.00975 0.66813 0.00244 0.31498 2 1PX -0.00618 0.29573 0.00020 0.57411 -0.00004 3 1PY -0.22130 -0.00361 0.01275 -0.00094 0.66389 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 1D 0 -0.03279 -0.00034 -0.00548 0.00049 0.06514 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 0.02517 0.00012 0.00345 -0.00096 -0.01113 9 1D-2 0.00110 -0.04920 0.00003 -0.12740 -0.00101 10 2 O 1S 0.48791 0.67355 -0.48596 -0.22078 0.09440 11 1PX -0.17164 -0.08315 -0.16440 -0.35809 0.45346 12 1PY 0.10172 0.07976 0.11287 0.38597 0.10277 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.50892 -0.65662 -0.48690 0.22166 0.09455 15 1PX 0.17609 -0.07794 0.16608 -0.35961 -0.45788 16 1PY 0.10454 -0.07644 0.11317 -0.38698 0.10945 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.47841 -0.39967 -0.39844 -0.39778 -0.11954 1 1 S 1S 0.00000 -0.03320 0.00000 -0.21647 0.00000 2 1PX 0.00000 -0.04904 0.00000 0.00811 0.00000 3 1PY 0.00000 -0.02895 0.00000 -0.17561 0.00000 4 1PZ 0.65571 0.00000 0.00465 0.00000 0.75328 5 1D 0 0.00000 -0.01829 0.00000 -0.12194 0.00000 6 1D+1 -0.00150 0.00000 0.15490 0.00000 0.00087 7 1D-1 -0.04415 0.00000 -0.00006 0.00000 0.10564 8 1D+2 0.00000 0.03445 0.00000 0.23055 0.00000 9 1D-2 0.00000 -0.14001 0.00000 0.01974 0.00000 10 2 O 1S 0.00000 -0.00597 0.00000 -0.02454 0.00000 11 1PX 0.00000 -0.50594 0.00000 0.14693 0.00000 12 1PY 0.00000 -0.36889 0.00000 0.71013 0.00000 13 1PZ 0.52790 0.00000 0.70252 0.00000 -0.45902 14 3 O 1S 0.00000 -0.00210 0.00000 -0.02461 0.00000 15 1PX 0.00000 -0.51992 0.00000 0.00485 0.00000 16 1PY 0.00000 0.55868 0.00000 0.57159 0.00000 17 1PZ 0.53798 0.00000 -0.69459 0.00000 -0.45904 11 12 13 14 15 V V V V V Eigenvalues -- -0.04406 -0.02730 0.05517 0.07366 0.07760 1 1 S 1S -0.16637 -0.00006 0.07415 0.00000 0.00000 2 1PX 0.00098 0.70748 -0.00023 0.00000 0.00000 3 1PY 0.67900 -0.00099 -0.03103 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 -0.00061 -0.05096 5 1D 0 -0.28823 -0.00141 -0.36050 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.98792 -0.00431 7 1D-1 0.00000 0.00000 0.00000 0.00418 0.99342 8 1D+2 0.04279 0.00291 0.87981 0.00000 0.00000 9 1D-2 0.00143 0.45997 -0.00706 0.00000 0.00000 10 2 O 1S 0.06784 -0.07951 -0.01731 0.00000 0.00000 11 1PX -0.44956 0.19123 0.08286 0.00000 0.00000 12 1PY 0.08363 -0.31849 -0.19383 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 -0.10863 0.07277 14 3 O 1S 0.06832 0.08011 -0.01744 0.00000 0.00000 15 1PX 0.44890 0.19106 -0.08171 0.00000 0.00000 16 1PY 0.08050 0.31723 -0.19427 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.11044 0.07221 16 17 V V Eigenvalues -- 0.08210 0.10212 1 1 S 1S -0.05154 0.00111 2 1PX -0.00032 -0.28267 3 1PY 0.12809 -0.00118 4 1PZ 0.00000 0.00000 5 1D 0 0.87543 -0.00420 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.00000 8 1D+2 0.41105 0.00453 9 1D-2 0.00245 0.86586 10 2 O 1S 0.02036 0.04682 11 1PX -0.14588 -0.24158 12 1PY 0.03583 0.15285 13 1PZ 0.00000 0.00000 14 3 O 1S 0.02034 -0.04787 15 1PX 0.14497 -0.24560 16 1PY 0.03423 -0.15432 17 1PZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.92833 2 1PX 0.00104 0.83914 3 1PY 0.24374 -0.00053 1.04316 4 1PZ 0.00000 0.00000 0.00000 0.85996 5 1D 0 0.04780 0.00058 0.14476 0.00000 0.04111 6 1D+1 0.00000 0.00000 0.00000 -0.00053 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05790 0.00000 8 1D+2 -0.07387 -0.00098 -0.10880 0.00000 -0.06063 9 1D-2 -0.00009 -0.16135 -0.00006 0.00000 0.00001 10 2 O 1S 0.02713 0.13884 -0.09847 0.00000 -0.00885 11 1PX -0.17635 -0.40633 0.65283 0.00000 0.05451 12 1PY 0.05989 0.53684 -0.13504 0.00000 -0.15389 13 1PZ 0.00000 0.00000 0.00000 0.69882 0.00000 14 3 O 1S 0.02753 -0.14054 -0.09903 0.00000 -0.00898 15 1PX 0.17699 -0.41002 -0.65203 0.00000 -0.05550 16 1PY 0.05950 -0.53634 -0.12988 0.00000 -0.15400 17 1PZ 0.00000 0.00000 0.00000 0.69906 0.00000 6 7 8 9 10 6 1D+1 0.04799 7 1D-1 0.00011 0.00390 8 1D+2 0.00000 0.00000 0.11022 9 1D-2 0.00000 0.00000 -0.00023 0.07729 10 2 O 1S 0.00000 0.00000 0.00796 -0.00847 1.97234 11 1PX 0.00000 0.00000 0.01369 0.24560 0.12284 12 1PY 0.00000 0.00000 0.30492 0.02516 -0.08447 13 1PZ 0.21605 -0.04670 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00808 0.00865 0.00652 15 1PX 0.00000 0.00000 -0.01271 0.24639 -0.01627 16 1PY 0.00000 0.00000 0.30638 -0.02773 0.04585 17 1PZ -0.21680 -0.04741 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.34964 12 1PY 0.31342 1.65871 13 1PZ 0.00000 0.00000 1.54441 14 3 O 1S 0.01649 0.04601 0.00000 1.97181 15 1PX 0.26772 0.07963 0.00000 -0.12421 1.34794 16 1PY -0.08133 0.15802 0.00000 -0.08477 -0.31097 17 1PZ 0.00000 0.00000 -0.40793 0.00000 0.00000 16 17 16 1PY 1.66031 17 1PZ 0.00000 1.54375 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.92833 2 1PX 0.00000 0.83914 3 1PY 0.00000 0.00000 1.04316 4 1PZ 0.00000 0.00000 0.00000 0.85996 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.04111 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 0.04799 7 1D-1 0.00000 0.00390 8 1D+2 0.00000 0.00000 0.11022 9 1D-2 0.00000 0.00000 0.00000 0.07729 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.97234 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 1.34964 12 1PY 0.00000 1.65871 13 1PZ 0.00000 0.00000 1.54441 14 3 O 1S 0.00000 0.00000 0.00000 1.97181 15 1PX 0.00000 0.00000 0.00000 0.00000 1.34794 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 1.66031 17 1PZ 0.00000 1.54375 Gross orbital populations: 1 1 1 S 1S 1.92833 2 1PX 0.83914 3 1PY 1.04316 4 1PZ 0.85996 5 1D 0 0.04111 6 1D+1 0.04799 7 1D-1 0.00390 8 1D+2 0.11022 9 1D-2 0.07729 10 2 O 1S 1.97234 11 1PX 1.34964 12 1PY 1.65871 13 1PZ 1.54441 14 3 O 1S 1.97181 15 1PX 1.34794 16 1PY 1.66031 17 1PZ 1.54375 Condensed to atoms (all electrons): 1 2 3 1 S 4.951101 0.000000 0.000000 2 O 0.000000 6.525094 0.000000 3 O 0.000000 0.000000 6.523805 Mulliken charges: 1 1 S 1.048899 2 O -0.525094 3 O -0.523805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.048899 2 O -0.525094 3 O -0.523805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0097 Y= 4.6954 Z= 0.0000 Tot= 4.6955 N-N= 5.074245642005D+01 E-N=-8.345856912459D+01 KE=-6.853239313934D+00 Symmetry A' KE=-5.947824759323D+00 Symmetry A" KE=-9.054145546107D-01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.021992 -0.707984 2 O -0.959633 -0.689058 3 O -0.818814 -0.575545 4 O -0.564375 -0.329730 5 O -0.489266 -0.285238 6 O -0.478406 -0.257629 7 O -0.399670 -0.192663 8 O -0.398437 -0.195078 9 O -0.397784 -0.193694 10 V -0.119538 -0.129805 11 V -0.044061 -0.069086 12 V -0.027304 -0.067312 13 V 0.055175 -0.046523 14 V 0.073660 -0.059558 15 V 0.077596 -0.061226 16 V 0.082097 -0.051563 17 V 0.102121 -0.011872 Total kinetic energy from orbitals=-6.853239313934D+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 -0.008508330 -0.202874342 -0.042251713 2 8 -0.137954434 0.107669588 0.022204966 3 8 0.146462764 0.095204754 0.020046747 ------------------------------------------------------------------- Cartesian Forces: Max 0.202874342 RMS 0.108038050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176386293 RMS 0.143853958 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.27758 R2 0.00000 0.28129 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.27758 0.28129 RFO step: Lambda=-1.45956575D-01 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.13941222 RMS(Int)= 0.00990563 Iteration 2 RMS(Cart)= 0.00902173 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 -0.17639 0.00000 -0.21328 -0.21328 3.15043 R2 3.35558 -0.17582 0.00000 -0.21075 -0.21075 3.14483 A1 1.90808 0.00760 0.00000 0.00983 0.00983 1.91791 Item Value Threshold Converged? Maximum Force 0.176386 0.000450 NO RMS Force 0.143854 0.000300 NO Maximum Displacement 0.165394 0.001800 NO RMS Displacement 0.148343 0.001200 NO Predicted change in Energy=-6.217580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.041127 0.949772 0.199755 2 8 0 1.362976 -0.045208 -0.005370 3 8 0 -1.361361 0.073186 0.015094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.667137 0.000000 3 O 1.664174 2.726985 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 0.478356 0.000000 2 8 0 1.363490 -0.480935 0.000000 3 8 0 -1.363490 -0.475777 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5298914 8.4976601 6.8194278 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 51.8548805426 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000270 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=4.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.114036846565E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9984 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 -0.007087470 -0.176151708 -0.036685851 2 8 -0.114215368 0.093365959 0.019263408 3 8 0.121302838 0.082785749 0.017422443 ------------------------------------------------------------------- Cartesian Forces: Max 0.176151708 RMS 0.092153459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148652522 RMS 0.121502946 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= -6.96D-02 DEPred=-6.22D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.20384 R2 -0.07318 0.20868 A1 0.03246 0.03277 0.26060 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13626829 RMS(Int)= 0.18306458 Iteration 2 RMS(Cart)= 0.14539846 RMS(Int)= 0.01986060 Iteration 3 RMS(Cart)= 0.01752789 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.87D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15043 -0.14865 -0.42656 0.00000 -0.42656 2.72387 R2 3.14483 -0.14777 -0.42150 0.00000 -0.42150 2.72334 A1 1.91791 0.01887 0.01965 0.00000 0.01965 1.93756 Item Value Threshold Converged? Maximum Force 0.148653 0.000450 NO RMS Force 0.121503 0.000300 NO Maximum Displacement 0.334481 0.001800 NO RMS Displacement 0.298468 0.001200 NO Predicted change in Energy=-1.026322D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.037969 0.858110 0.180666 2 8 0 1.189134 0.008512 0.005547 3 8 0 -1.184361 0.111128 0.023265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.441410 0.000000 3 O 1.441128 2.375778 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 0.408098 0.000000 2 8 0 1.187889 -0.408347 0.000000 3 8 0 -1.187889 -0.407849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.4424682 11.1957560 9.0581580 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 54.4497573523 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000678 Ang= -0.08 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= 9 Cut=1.00D-07 Err=1.17D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.876033393932E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9884 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 -0.001638659 -0.041427528 -0.008627770 2 8 0.010943810 0.020345978 0.004252867 3 8 -0.009305151 0.021081550 0.004374904 ------------------------------------------------------------------- Cartesian Forces: Max 0.041427528 RMS 0.017936102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063156679 RMS 0.036584648 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 R1 0.31062 R2 0.03211 0.31247 A1 0.05850 0.05828 0.26587 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21349 0.27944 0.39604 RFO step: Lambda=-1.54160280D-02 EMin= 2.13486250D-01 Quartic linear search produced a step of 0.02212. Iteration 1 RMS(Cart)= 0.15184630 RMS(Int)= 0.02576708 Iteration 2 RMS(Cart)= 0.02785718 RMS(Int)= 0.00045977 Iteration 3 RMS(Cart)= 0.00049632 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72387 -0.00377 -0.00943 -0.03584 -0.04528 2.67859 R2 2.72334 -0.00351 -0.00932 -0.03470 -0.04402 2.67932 A1 1.93756 0.06316 0.00043 0.24233 0.24277 2.18033 Item Value Threshold Converged? Maximum Force 0.063157 0.000450 NO RMS Force 0.036585 0.000300 NO Maximum Displacement 0.198110 0.001800 NO RMS Displacement 0.178579 0.001200 NO Predicted change in Energy=-8.403520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.033506 0.753275 0.158832 2 8 0 1.260441 0.058018 0.015964 3 8 0 -1.251205 0.166457 0.034682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.417450 0.000000 3 O 1.417833 2.514055 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 0.327715 0.000000 2 8 0 1.257028 -0.327300 0.000000 3 8 0 -1.257028 -0.328130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5704696 9.9980556 8.8018982 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 54.3613940301 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000229 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 1 Cut=1.00D-07 Err=1.43D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.976874194212E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9872 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000924019 -0.013125112 -0.002734081 2 8 0.006156629 0.006231819 0.001306930 3 8 -0.005232610 0.006893293 0.001427151 ------------------------------------------------------------------- Cartesian Forces: Max 0.013125112 RMS 0.006109917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023021100 RMS 0.013387345 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-8.40D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 8.4853D-01 7.5254D-01 Trust test= 1.20D+00 RLast= 2.51D-01 DXMaxT set to 7.53D-01 The second derivative matrix: R1 R2 A1 R1 0.31392 R2 0.03506 0.31511 A1 0.04056 0.04194 0.18050 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16231 0.27945 0.36776 RFO step: Lambda=-1.03037203D-04 EMin= 1.62314332D-01 Quartic linear search produced a step of 0.96548. Iteration 1 RMS(Cart)= 0.14232395 RMS(Int)= 0.02350347 Iteration 2 RMS(Cart)= 0.02367681 RMS(Int)= 0.00036749 Iteration 3 RMS(Cart)= 0.00039980 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67859 0.00214 -0.04372 0.01320 -0.03051 2.64808 R2 2.67932 0.00176 -0.04250 0.00992 -0.03258 2.64674 A1 2.18033 0.02302 0.23439 0.00325 0.23764 2.41797 Item Value Threshold Converged? Maximum Force 0.023021 0.000450 NO RMS Force 0.013387 0.000300 NO Maximum Displacement 0.196546 0.001800 NO RMS Displacement 0.164136 0.001200 NO Predicted change in Energy=-5.221079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.028480 0.649267 0.137170 2 8 0 1.316117 0.107635 0.026380 3 8 0 -1.301855 0.220848 0.045929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401303 0.000000 3 O 1.400592 2.620492 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 0.247947 0.000000 2 8 0 1.310245 -0.248951 0.000000 3 8 0 -1.310245 -0.246942 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.5227272 9.2023700 8.5874958 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 54.2985455359 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000499 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.12D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100102955174 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.000759219 0.001807560 0.000377502 2 8 0.003735149 -0.000955802 -0.000193260 3 8 -0.004494368 -0.000851758 -0.000184242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494368 RMS 0.002104155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541461 RMS 0.003537075 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.42D-03 DEPred=-5.22D-04 R= 4.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.2656D+00 7.2538D-01 Trust test= 4.63D+00 RLast= 2.42D-01 DXMaxT set to 7.53D-01 The second derivative matrix: R1 R2 A1 R1 0.31484 R2 0.03639 0.31701 A1 0.03836 0.03644 0.10036 ITU= 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08969 0.27954 0.36297 RFO step: Lambda=-1.02365548D-04 EMin= 8.96945155D-02 Quartic linear search produced a step of 0.02856. Iteration 1 RMS(Cart)= 0.01233759 RMS(Int)= 0.00003066 Iteration 2 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64808 0.00382 -0.00087 0.01038 0.00951 2.65759 R2 2.64674 0.00454 -0.00093 0.01300 0.01207 2.65881 A1 2.41797 0.00153 0.00679 0.00249 0.00928 2.42725 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.003537 0.000300 NO Maximum Displacement 0.014748 0.001800 NO RMS Displacement 0.012349 0.001200 NO Predicted change in Energy=-5.201399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.028821 0.646583 0.136612 2 8 0 1.323579 0.108733 0.026620 3 8 0 -1.309659 0.222435 0.046247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.406335 0.000000 3 O 1.406982 2.635765 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 0.245903 0.000000 2 8 0 1.317882 -0.244979 0.000000 3 8 0 -1.317882 -0.246827 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.6673457 9.0960297 8.5040452 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 54.2132458601 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000685 Ang= -0.08 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= 9 Cut=1.00D-07 Err=9.05D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100127468005 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 -0.000660449 -0.001278908 -0.000267285 2 8 -0.001929631 0.000627012 0.000127580 3 8 0.002590080 0.000651896 0.000139705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590080 RMS 0.001221526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669471 RMS 0.001951270 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.45D-05 DEPred=-5.20D-05 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.80D-02 DXMaxT set to 7.53D-01 The second derivative matrix: R1 R2 A1 R1 0.39215 R2 0.13725 0.44807 A1 0.04923 0.05341 0.09190 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08084 0.28014 0.57115 RFO step: Lambda=-8.36435041D-07 EMin= 8.08399319D-02 Quartic linear search produced a step of -0.34846. Iteration 1 RMS(Cart)= 0.00334763 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.00203 -0.00331 -0.00015 -0.00346 2.65413 R2 2.65881 -0.00267 -0.00421 -0.00071 -0.00492 2.65389 A1 2.42725 -0.00044 -0.00323 0.00304 -0.00020 2.42705 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.004280 0.001800 NO RMS Displacement 0.003348 0.001200 NO Predicted change in Energy=-1.003695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.028541 0.646173 0.136526 2 8 0 1.321595 0.108981 0.026669 3 8 0 -1.307394 0.222596 0.046284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404504 0.000000 3 O 1.404380 2.631516 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 0.245580 0.000000 2 8 0 1.315758 -0.245759 0.000000 3 8 0 -1.315758 -0.245401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.0115106 9.1254288 8.5311996 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 54.2429097130 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000391 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= 9 Cut=1.00D-07 Err=2.57D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137701358 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000113969 -0.000081954 -0.000016888 2 8 -0.000081885 0.000063545 0.000013104 3 8 -0.000032084 0.000018409 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113969 RMS 0.000059896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100717 RMS 0.000073455 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.02D-05 DEPred=-1.00D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-03 DXNew= 1.2656D+00 1.8047D-02 Trust test= 1.02D+00 RLast= 6.02D-03 DXMaxT set to 7.53D-01 The second derivative matrix: R1 R2 A1 R1 0.37338 R2 0.12671 0.45631 A1 0.05441 0.06160 0.09651 ITU= 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08185 0.28182 0.56254 RFO step: Lambda=-1.13679987D-07 EMin= 8.18488170D-02 Quartic linear search produced a step of 0.01057. Iteration 1 RMS(Cart)= 0.00065473 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.96D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65413 -0.00010 -0.00004 -0.00039 -0.00043 2.65370 R2 2.65389 0.00002 -0.00005 0.00009 0.00004 2.65393 A1 2.42705 0.00007 0.00000 0.00098 0.00098 2.42803 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-5.798816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4044 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.0597 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.028541 0.646173 0.136526 2 8 0 1.321595 0.108981 0.026669 3 8 0 -1.307394 0.222596 0.046284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404504 0.000000 3 O 1.404380 2.631516 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 0.245580 0.000000 2 8 0 1.315758 -0.245759 0.000000 3 8 0 -1.315758 -0.245401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.0115106 9.1254288 8.5311996 ********************************************************************** 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 -- -1.19682 -1.12954 -0.74435 -0.56853 -0.55388 Alpha occ. eigenvalues -- -0.54783 -0.44872 -0.44785 -0.36040 Alpha virt. eigenvalues -- -0.02184 0.00744 0.10680 0.29986 0.30744 Alpha virt. eigenvalues -- 0.31049 0.32288 0.34837 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19682 -1.12954 -0.74435 -0.56853 -0.55388 1 1 S 1S 0.63674 0.00049 -0.51951 0.00000 0.11784 2 1PX -0.00042 0.49611 -0.00004 0.00000 -0.00048 3 1PY -0.20264 -0.00021 -0.06822 0.00000 0.55884 4 1PZ 0.00000 0.00000 0.00000 0.61595 0.00000 5 1D 0 -0.07196 -0.00005 -0.01379 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04443 0.00000 8 1D+2 0.09838 0.00004 0.01645 0.00000 0.11622 9 1D-2 0.00005 -0.07514 0.00000 0.00000 -0.00001 10 2 O 1S 0.44894 0.58496 0.52150 0.00000 0.08649 11 1PX -0.25165 -0.16162 0.27712 0.00000 0.23331 12 1PY 0.06297 0.07932 -0.11726 0.00000 0.51756 13 1PZ 0.00000 0.00000 0.00000 0.55601 0.00000 14 3 O 1S 0.44983 -0.58426 0.52147 0.00000 0.08553 15 1PX 0.25194 -0.16123 -0.27717 0.00000 -0.23197 16 1PY 0.06303 -0.07919 -0.11720 0.00000 0.51870 17 1PZ 0.00000 0.00000 0.00000 0.55631 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54783 -0.44872 -0.44785 -0.36040 -0.02184 1 1 S 1S -0.00020 0.00000 0.00003 0.51197 0.00000 2 1PX -0.37003 0.00000 0.07151 0.00001 0.00000 3 1PY -0.00074 0.00000 0.00012 0.29459 0.00000 4 1PZ 0.00000 0.00013 0.00000 0.00000 0.78697 5 1D 0 0.00003 0.00000 0.00000 0.19265 0.00000 6 1D+1 0.00000 0.21124 0.00000 0.00000 0.00004 7 1D-1 0.00000 -0.00003 0.00000 0.00000 0.08004 8 1D+2 -0.00015 0.00000 0.00005 -0.32715 0.00000 9 1D-2 0.05408 0.00000 0.20715 0.00007 0.00000 10 2 O 1S 0.33353 0.00000 0.00260 0.00925 0.00000 11 1PX 0.48629 0.00000 0.36013 0.36782 0.00000 12 1PY -0.28698 0.00000 0.58862 -0.34367 0.00000 13 1PZ 0.00000 0.69128 0.00000 0.00000 -0.43258 14 3 O 1S -0.33379 0.00000 -0.00257 0.00923 0.00000 15 1PX 0.48704 0.00000 0.35986 -0.36791 0.00000 16 1PY 0.28539 0.00000 -0.58846 -0.34357 0.00000 17 1PZ 0.00000 -0.69102 0.00000 0.00000 -0.43260 11 12 13 14 15 V V V V V Eigenvalues -- 0.00744 0.10680 0.29986 0.30744 0.31049 1 1 S 1S -0.15800 0.00002 0.12909 0.00000 -0.08395 2 1PX 0.00013 0.75966 -0.00002 0.00000 0.00001 3 1PY 0.74303 -0.00013 -0.00819 0.00000 0.05512 4 1PZ 0.00000 0.00000 0.00000 -0.03577 0.00000 5 1D 0 -0.15494 -0.00002 -0.00894 0.00000 0.96596 6 1D+1 0.00000 0.00000 0.00000 0.00008 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99580 0.00000 8 1D+2 0.07375 0.00012 0.92464 0.00000 0.09545 9 1D-2 0.00003 0.28448 -0.00036 0.00000 0.00010 10 2 O 1S 0.09708 -0.19799 -0.07810 0.00000 0.05559 11 1PX -0.35197 0.25940 0.16515 0.00000 -0.13859 12 1PY -0.25187 -0.25404 -0.17530 0.00000 0.03958 13 1PZ 0.00000 0.00000 0.00000 0.05958 0.00000 14 3 O 1S 0.09713 0.19800 -0.07813 0.00000 0.05560 15 1PX 0.35192 0.25935 -0.16516 0.00000 0.13857 16 1PY -0.25194 0.25396 -0.17532 0.00000 0.03957 17 1PZ 0.00000 0.00000 0.00000 0.05959 0.00000 16 17 V V Eigenvalues -- 0.32288 0.34837 1 1 S 1S 0.00000 0.00004 2 1PX 0.00000 -0.18642 3 1PY 0.00000 0.00000 4 1PZ -0.00002 0.00000 5 1D 0 0.00000 -0.00011 6 1D+1 0.97743 0.00000 7 1D-1 -0.00008 0.00000 8 1D+2 0.00000 0.00033 9 1D-2 0.00000 0.93144 10 2 O 1S 0.00000 0.08765 11 1PX 0.00000 -0.20052 12 1PY 0.00000 -0.03029 13 1PZ -0.14934 0.00000 14 3 O 1S 0.00000 -0.08772 15 1PX 0.00000 -0.20060 16 1PY 0.00000 0.03031 17 1PZ 0.14939 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90265 2 1PX 0.00003 0.77634 3 1PY 0.24617 -0.00001 0.88961 4 1PZ 0.00000 0.00000 0.00000 0.75880 5 1D 0 0.11554 0.00002 0.12361 0.00000 0.08567 6 1D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05473 0.00000 8 1D+2 -0.19939 -0.00003 -0.10498 0.00000 -0.14502 9 1D-2 0.00004 -0.08495 0.00001 0.00000 0.00003 10 2 O 1S 0.06018 0.33345 -0.15173 0.00000 -0.07870 11 1PX -0.17713 -0.46877 0.54110 0.00000 0.16159 12 1PY -0.02767 0.37473 0.36699 0.00000 -0.15767 13 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 14 3 O 1S 0.06020 -0.33356 -0.15169 0.00000 -0.07873 15 1PX 0.17712 -0.46893 -0.54089 0.00000 -0.16164 16 1PY -0.02772 -0.37449 0.36723 0.00000 -0.15764 17 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00000 0.00395 8 1D+2 0.00000 0.00000 0.26097 9 1D-2 0.00000 0.00000 -0.00004 0.10296 10 2 O 1S 0.00000 0.00000 0.11949 -0.05070 1.86901 11 1PX 0.00000 0.00000 -0.22696 0.22611 0.24741 12 1PY 0.00000 0.00000 0.35385 0.20085 -0.07816 13 1PZ 0.29198 -0.04944 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11956 0.05067 0.05653 15 1PX 0.00000 0.00000 0.22713 0.22597 0.02832 16 1PY 0.00000 0.00000 0.35375 -0.20109 0.11238 17 1PZ -0.29201 -0.04940 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44428 12 1PY 0.01122 1.67763 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02831 0.11242 0.00000 1.86894 15 1PX 0.12569 0.22801 0.00000 -0.24747 1.44435 16 1PY -0.22808 -0.06064 0.00000 -0.07811 -0.01112 17 1PZ 0.00000 0.00000 -0.33675 0.00000 0.00000 16 17 16 1PY 1.67761 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90265 2 1PX 0.00000 0.77634 3 1PY 0.00000 0.00000 0.88961 4 1PZ 0.00000 0.00000 0.00000 0.75880 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08567 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00000 0.00395 8 1D+2 0.00000 0.00000 0.26097 9 1D-2 0.00000 0.00000 0.00000 0.10296 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86901 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 1.44428 12 1PY 0.00000 1.67763 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44435 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 1.67761 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 S 1S 1.90265 2 1PX 0.77634 3 1PY 0.88961 4 1PZ 0.75880 5 1D 0 0.08567 6 1D+1 0.08924 7 1D-1 0.00395 8 1D+2 0.26097 9 1D-2 0.10296 10 2 O 1S 1.86901 11 1PX 1.44428 12 1PY 1.67763 13 1PZ 1.57403 14 3 O 1S 1.86894 15 1PX 1.44435 16 1PY 1.67761 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 S 4.870180 0.000000 0.000000 2 O 0.000000 6.564943 0.000000 3 O 0.000000 0.000000 6.564878 Mulliken charges: 1 1 S 1.129820 2 O -0.564943 3 O -0.564878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129820 2 O -0.564943 3 O -0.564878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 1.9762 Z= 0.0000 Tot= 1.9762 N-N= 5.424290971303D+01 E-N=-8.904523802231D+01 KE=-7.645009613326D+00 Symmetry A' KE=-6.539191081820D+00 Symmetry A" KE=-1.105818531506D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196817 -0.852111 2 O -1.129541 -0.830033 3 O -0.744346 -0.538206 4 O -0.568534 -0.331336 5 O -0.553883 -0.325246 6 O -0.547832 -0.313935 7 O -0.448721 -0.221574 8 O -0.447853 -0.218781 9 O -0.360397 -0.191284 10 V -0.021839 -0.065416 11 V 0.007438 -0.031831 12 V 0.106795 0.050809 13 V 0.299857 0.010130 14 V 0.307437 -0.064432 15 V 0.310485 -0.036184 16 V 0.322879 -0.041384 17 V 0.348368 0.009972 Total kinetic energy from orbitals=-7.645009613326D+00 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|O2S1|YG5515|18-Mar-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|S,0.0285406975,0.6461729085,0. 1365258325|O,1.3215950489,0.1089814781,0.0266686574|O,-1.3073938564,0. 2225962534,0.0462842501||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.100 1377|RMSD=5.406e-009|RMSF=5.990e-005|Dipole=0.0337817,0.7604289,0.1583 74|PG=CS [SG(O2S1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:35:11 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.0285406975,0.6461729085,0.1365258325 O,0,1.3215950489,0.1089814781,0.0266686574 O,0,-1.3073938564,0.2225962534,0.0462842501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4044 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.0597 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 0.028541 0.646173 0.136526 2 8 0 1.321595 0.108981 0.026669 3 8 0 -1.307394 0.222596 0.046284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404504 0.000000 3 O 1.404380 2.631516 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 0.245580 0.000000 2 8 0 1.315758 -0.245759 0.000000 3 8 0 -1.315758 -0.245401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.0115106 9.1254288 8.5311996 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.464079173648 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 2.486422127676 -0.464416721475 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 -2.486422127676 -0.463741625822 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 54.2429097130 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\reactant So2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137701358 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.57D-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=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=3.17D-07 Max=1.16D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=6.99D-08 Max=2.70D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 -- -1.19682 -1.12954 -0.74435 -0.56853 -0.55388 Alpha occ. eigenvalues -- -0.54783 -0.44872 -0.44785 -0.36040 Alpha virt. eigenvalues -- -0.02184 0.00744 0.10680 0.29986 0.30744 Alpha virt. eigenvalues -- 0.31049 0.32288 0.34837 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19682 -1.12954 -0.74435 -0.56853 -0.55388 1 1 S 1S 0.63674 0.00049 -0.51951 0.00000 0.11784 2 1PX -0.00042 0.49611 -0.00004 0.00000 -0.00048 3 1PY -0.20264 -0.00021 -0.06822 0.00000 0.55884 4 1PZ 0.00000 0.00000 0.00000 0.61595 0.00000 5 1D 0 -0.07196 -0.00005 -0.01379 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04443 0.00000 8 1D+2 0.09838 0.00004 0.01645 0.00000 0.11622 9 1D-2 0.00005 -0.07514 0.00000 0.00000 -0.00001 10 2 O 1S 0.44894 0.58496 0.52150 0.00000 0.08649 11 1PX -0.25165 -0.16162 0.27712 0.00000 0.23331 12 1PY 0.06297 0.07932 -0.11726 0.00000 0.51756 13 1PZ 0.00000 0.00000 0.00000 0.55601 0.00000 14 3 O 1S 0.44983 -0.58426 0.52147 0.00000 0.08553 15 1PX 0.25194 -0.16123 -0.27717 0.00000 -0.23197 16 1PY 0.06303 -0.07919 -0.11720 0.00000 0.51870 17 1PZ 0.00000 0.00000 0.00000 0.55631 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54783 -0.44872 -0.44785 -0.36040 -0.02184 1 1 S 1S -0.00020 0.00000 0.00003 0.51197 0.00000 2 1PX -0.37003 0.00000 0.07151 0.00001 0.00000 3 1PY -0.00074 0.00000 0.00012 0.29459 0.00000 4 1PZ 0.00000 0.00013 0.00000 0.00000 0.78697 5 1D 0 0.00003 0.00000 0.00000 0.19265 0.00000 6 1D+1 0.00000 0.21124 0.00000 0.00000 0.00004 7 1D-1 0.00000 -0.00003 0.00000 0.00000 0.08004 8 1D+2 -0.00015 0.00000 0.00005 -0.32715 0.00000 9 1D-2 0.05408 0.00000 0.20715 0.00007 0.00000 10 2 O 1S 0.33353 0.00000 0.00260 0.00925 0.00000 11 1PX 0.48629 0.00000 0.36013 0.36782 0.00000 12 1PY -0.28698 0.00000 0.58862 -0.34367 0.00000 13 1PZ 0.00000 0.69128 0.00000 0.00000 -0.43258 14 3 O 1S -0.33379 0.00000 -0.00257 0.00923 0.00000 15 1PX 0.48704 0.00000 0.35986 -0.36791 0.00000 16 1PY 0.28539 0.00000 -0.58846 -0.34357 0.00000 17 1PZ 0.00000 -0.69102 0.00000 0.00000 -0.43260 11 12 13 14 15 V V V V V Eigenvalues -- 0.00744 0.10680 0.29986 0.30744 0.31049 1 1 S 1S -0.15800 0.00002 0.12909 0.00000 -0.08395 2 1PX 0.00013 0.75966 -0.00002 0.00000 0.00001 3 1PY 0.74303 -0.00013 -0.00819 0.00000 0.05512 4 1PZ 0.00000 0.00000 0.00000 -0.03577 0.00000 5 1D 0 -0.15494 -0.00002 -0.00894 0.00000 0.96596 6 1D+1 0.00000 0.00000 0.00000 0.00008 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99580 0.00000 8 1D+2 0.07375 0.00012 0.92464 0.00000 0.09545 9 1D-2 0.00003 0.28448 -0.00036 0.00000 0.00010 10 2 O 1S 0.09708 -0.19799 -0.07810 0.00000 0.05559 11 1PX -0.35197 0.25940 0.16515 0.00000 -0.13859 12 1PY -0.25187 -0.25404 -0.17530 0.00000 0.03958 13 1PZ 0.00000 0.00000 0.00000 0.05958 0.00000 14 3 O 1S 0.09713 0.19800 -0.07813 0.00000 0.05560 15 1PX 0.35192 0.25935 -0.16516 0.00000 0.13857 16 1PY -0.25194 0.25396 -0.17532 0.00000 0.03957 17 1PZ 0.00000 0.00000 0.00000 0.05959 0.00000 16 17 V V Eigenvalues -- 0.32288 0.34837 1 1 S 1S 0.00000 0.00004 2 1PX 0.00000 -0.18642 3 1PY 0.00000 0.00000 4 1PZ -0.00002 0.00000 5 1D 0 0.00000 -0.00011 6 1D+1 0.97743 0.00000 7 1D-1 -0.00008 0.00000 8 1D+2 0.00000 0.00033 9 1D-2 0.00000 0.93144 10 2 O 1S 0.00000 0.08765 11 1PX 0.00000 -0.20052 12 1PY 0.00000 -0.03029 13 1PZ -0.14934 0.00000 14 3 O 1S 0.00000 -0.08772 15 1PX 0.00000 -0.20060 16 1PY 0.00000 0.03031 17 1PZ 0.14939 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90265 2 1PX 0.00003 0.77634 3 1PY 0.24617 -0.00001 0.88961 4 1PZ 0.00000 0.00000 0.00000 0.75880 5 1D 0 0.11554 0.00002 0.12361 0.00000 0.08567 6 1D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05473 0.00000 8 1D+2 -0.19939 -0.00003 -0.10498 0.00000 -0.14502 9 1D-2 0.00004 -0.08495 0.00001 0.00000 0.00003 10 2 O 1S 0.06018 0.33345 -0.15173 0.00000 -0.07870 11 1PX -0.17713 -0.46877 0.54110 0.00000 0.16159 12 1PY -0.02767 0.37473 0.36699 0.00000 -0.15767 13 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 14 3 O 1S 0.06020 -0.33356 -0.15169 0.00000 -0.07873 15 1PX 0.17712 -0.46893 -0.54089 0.00000 -0.16164 16 1PY -0.02772 -0.37449 0.36723 0.00000 -0.15764 17 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00000 0.00395 8 1D+2 0.00000 0.00000 0.26097 9 1D-2 0.00000 0.00000 -0.00004 0.10296 10 2 O 1S 0.00000 0.00000 0.11949 -0.05070 1.86901 11 1PX 0.00000 0.00000 -0.22696 0.22611 0.24741 12 1PY 0.00000 0.00000 0.35385 0.20085 -0.07816 13 1PZ 0.29198 -0.04944 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11956 0.05067 0.05653 15 1PX 0.00000 0.00000 0.22713 0.22597 0.02832 16 1PY 0.00000 0.00000 0.35375 -0.20109 0.11238 17 1PZ -0.29201 -0.04940 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44428 12 1PY 0.01122 1.67763 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02831 0.11242 0.00000 1.86894 15 1PX 0.12569 0.22801 0.00000 -0.24747 1.44435 16 1PY -0.22808 -0.06064 0.00000 -0.07811 -0.01112 17 1PZ 0.00000 0.00000 -0.33675 0.00000 0.00000 16 17 16 1PY 1.67761 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90265 2 1PX 0.00000 0.77634 3 1PY 0.00000 0.00000 0.88961 4 1PZ 0.00000 0.00000 0.00000 0.75880 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08567 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00000 0.00395 8 1D+2 0.00000 0.00000 0.26097 9 1D-2 0.00000 0.00000 0.00000 0.10296 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86901 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 1.44428 12 1PY 0.00000 1.67763 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44435 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 1.67761 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 S 1S 1.90265 2 1PX 0.77634 3 1PY 0.88961 4 1PZ 0.75880 5 1D 0 0.08567 6 1D+1 0.08924 7 1D-1 0.00395 8 1D+2 0.26097 9 1D-2 0.10296 10 2 O 1S 1.86901 11 1PX 1.44428 12 1PY 1.67763 13 1PZ 1.57403 14 3 O 1S 1.86894 15 1PX 1.44435 16 1PY 1.67761 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 S 4.870180 0.000000 0.000000 2 O 0.000000 6.564943 0.000000 3 O 0.000000 0.000000 6.564878 Mulliken charges: 1 1 S 1.129820 2 O -0.564943 3 O -0.564878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129820 2 O -0.564943 3 O -0.564878 APT charges: 1 1 S 1.264269 2 O -0.632186 3 O -0.632082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.264269 2 O -0.632186 3 O -0.632082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 1.9762 Z= 0.0000 Tot= 1.9762 N-N= 5.424290971303D+01 E-N=-8.904523802331D+01 KE=-7.645009613362D+00 Symmetry A' KE=-6.539191082009D+00 Symmetry A" KE=-1.105818531353D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196817 -0.852111 2 O -1.129541 -0.830033 3 O -0.744346 -0.538206 4 O -0.568534 -0.331336 5 O -0.553883 -0.325246 6 O -0.547832 -0.313935 7 O -0.448721 -0.221574 8 O -0.447853 -0.218781 9 O -0.360397 -0.191284 10 V -0.021839 -0.065416 11 V 0.007438 -0.031831 12 V 0.106795 0.050809 13 V 0.299857 0.010130 14 V 0.307437 -0.064432 15 V 0.310485 -0.036184 16 V 0.322879 -0.041384 17 V 0.348368 0.009972 Total kinetic energy from orbitals=-7.645009613362D+00 Exact polarizability: 44.158 -0.006 10.209 0.000 0.000 7.694 Approx polarizability: 50.652 -0.007 8.666 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 --- -1.9968 -0.0013 -0.0011 0.0057 5.0027 12.6941 Low frequencies --- 225.1052 992.8272 1283.9896 Diagonal vibrational polarizability: 3.4226012 34.0063169 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 -- 225.1051 992.8272 1283.9896 Red. masses -- 20.3545 16.5879 20.8717 Frc consts -- 0.6077 9.6336 20.2736 IR Inten -- 63.2076 16.0371 209.6747 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 -- 13.77544 197.77057 211.54601 X 1.00000 0.00015 0.00000 Y -0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.28755 0.43795 0.40943 Rotational constants (GHZ): 131.01151 9.12543 8.53120 Zero-point vibrational energy 14964.8 (Joules/Mol) 3.57668 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.88 1428.46 1847.37 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094438 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.306 61.412 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.982 Vibrational 3.936 2.344 2.043 Vibration 1 0.650 1.803 1.918 Q Log10(Q) Ln(Q) Total Bot 0.629652D+09 8.799101 20.260678 Total V=0 0.263524D+12 11.420820 26.297410 Vib (Bot) 0.364402D-02 -2.438419 -5.614667 Vib (Bot) 1 0.876819D+00 -0.057090 -0.131455 Vib (V=0) 0.152511D+01 0.183300 0.422064 Vib (V=0) 1 0.150936D+01 0.178793 0.411687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.859374D+04 3.934182 9.058790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000113968 -0.000081955 -0.000016888 2 8 -0.000081884 0.000063546 0.000013105 3 8 -0.000032084 0.000018409 0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113968 RMS 0.000059896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100717 RMS 0.000073455 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 0.54116 R2 0.00997 0.54141 A1 0.05950 0.05952 0.07125 ITU= 0 Eigenvalues --- 0.05692 0.53132 0.56558 Angle between quadratic step and forces= 42.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093365 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65413 -0.00010 0.00000 -0.00034 -0.00034 2.65379 R2 2.65389 0.00002 0.00000 -0.00010 -0.00010 2.65379 A1 2.42705 0.00007 0.00000 0.00140 0.00140 2.42845 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-6.746260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4044 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.0597 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|O2S1|YG5515|18-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.0285406975,0.6461729085,0.1365258325|O,1.32159 50489,0.1089814781,0.0266686574|O,-1.3073938564,0.2225962534,0.0462842 501||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=5.310e-010 |RMSF=5.990e-005|ZeroPoint=0.0056998|Thermal=0.0091046|Dipole=0.033781 7,0.7604289,0.158374|DipoleDeriv=1.8298896,-0.0302479,-0.0047538,-0.03 0071,1.124917,0.0623931,-0.004717,0.0623928,0.8380008,-0.9020977,0.076 6826,0.0152132,0.242113,-0.5749837,-0.03345,0.049656,-0.0337042,-0.419 4759,-0.9277922,-0.0464349,-0.0104595,-0.2120418,-0.549933,-0.0289436, -0.044939,-0.0286892,-0.4185222|Polar=44.092936,-1.4665239,10.1678854, -0.2494096,0.5127596,7.8006267|HyperPolar=11.82129,88.0628698,-7.01560 48,14.1153157,18.353231,-1.3023465,3.8132318,-0.3371114,-1.2417038,-1. 1445209|PG=CS [SG(O2S1)]|NImag=0||0.93112254,-0.03535244,0.10847916,-0 .00592999,0.02251353,0.00476288,-0.45171062,0.15422885,0.03141670,0.47 635109,0.18748942,-0.06750841,-0.01375353,-0.17172393,0.07195036,0.038 34159,-0.01380463,-0.00288121,-0.03502132,0.01470589,0.00305799,-0.479 41175,-0.11887642,-0.02548672,-0.02464054,-0.01576545,-0.00332026,0.50 405219,-0.15213701,-0.04097103,-0.00876005,0.01749520,-0.00444181,-0.0 0090124,0.13464178,0.04541299,-0.03241161,-0.00870895,-0.00188172,0.00 360464,-0.00095234,-0.00017676,0.02880696,0.00966132,0.00205851||-0.00 011397,0.00008196,0.00001689,0.00008188,-0.00006355,-0.00001310,0.0000 3208,-0.00001841,-0.00000378|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 22:35:15 2018.