Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13448. 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 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 D iels-Alder\Cheletropic\SO2 SM PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -4.12123 -0.44939 0. S -2.75597 -0.99327 0. O -1.65614 0.26342 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(2,3) 1.67 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.121230 -0.449394 0.000000 2 16 0 -2.755973 -0.993266 0.000000 3 8 0 -1.656140 0.263423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.469600 0.000000 3 O 2.566082 1.670000 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.271345 -0.282156 0.000000 2 16 0 0.000000 0.455005 0.000000 3 8 0 -1.271345 -0.627853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1054208 9.5390571 7.6684725 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.402493820143 -0.533197717468 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.859834411414 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.402493820143 -1.186471105361 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 52.9589863738 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=3.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.478931422762E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9934 ********************************************************************** 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 -- -1.16688 -0.98966 -0.78036 -0.57040 -0.53834 Alpha occ. eigenvalues -- -0.51690 -0.41370 -0.41274 -0.38976 Alpha virt. eigenvalues -- -0.07306 -0.00144 0.01612 0.15460 0.17357 Alpha virt. eigenvalues -- 0.17655 0.18321 0.21810 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -0.98966 -0.78036 -0.57040 -0.53834 1 1 O 1S 0.67117 -0.35437 -0.51652 -0.27038 0.00000 2 1PX -0.28130 -0.01180 -0.24719 -0.25599 0.00000 3 1PY 0.14777 -0.05336 0.14691 0.51439 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.73290 5 2 S 1S 0.54909 0.26462 0.59106 -0.02245 0.00000 6 1PX 0.22309 -0.33363 -0.03396 0.44408 0.00000 7 1PY -0.22854 -0.13366 0.06388 0.18850 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.59783 9 1D 0 -0.05186 -0.01063 0.00149 -0.00897 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.07884 11 1D-1 0.00000 0.00000 0.00000 0.00000 -0.05967 12 1D+2 0.04660 -0.00487 -0.00114 0.05877 0.00000 13 1D-2 -0.04958 0.06807 0.00668 -0.09010 0.00000 14 3 O 1S 0.14737 0.78218 -0.49788 0.30032 0.00000 15 1PX 0.11196 0.17144 0.16286 -0.36680 0.00000 16 1PY 0.05913 0.16208 0.14655 -0.35656 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.30933 6 7 8 9 10 O O O O V Eigenvalues -- -0.51690 -0.41370 -0.41274 -0.38976 -0.07306 1 1 O 1S 0.17123 -0.04204 0.00000 -0.01868 0.00000 2 1PX 0.61886 0.26997 0.00000 -0.22896 0.00000 3 1PY 0.36360 0.52518 0.00000 0.34870 0.00000 4 1PZ 0.00000 0.00000 -0.48364 0.00000 -0.43769 5 2 S 1S 0.27236 -0.19833 0.00000 -0.33323 0.00000 6 1PX -0.11726 0.08054 0.00000 -0.05366 0.00000 7 1PY 0.50115 -0.27145 0.00000 -0.25823 0.00000 8 1PZ 0.00000 0.00000 0.17972 0.00000 0.77818 9 1D 0 0.02166 -0.05677 0.00000 -0.13637 0.00000 10 1D+1 0.00000 0.00000 -0.16838 0.00000 -0.05474 11 1D-1 0.00000 0.00000 -0.00829 0.00000 0.12825 12 1D+2 0.07339 0.08117 0.00000 0.24042 0.00000 13 1D-2 0.10647 0.16788 0.00000 -0.02569 0.00000 14 3 O 1S 0.03419 -0.04628 0.00000 -0.04513 0.00000 15 1PX -0.18314 0.67263 0.00000 -0.20666 0.00000 16 1PY 0.25399 -0.19354 0.00000 0.72335 0.00000 17 1PZ 0.00000 0.00000 0.83987 0.00000 -0.42827 11 12 13 14 15 V V V V V Eigenvalues -- -0.00144 0.01612 0.15460 0.17357 0.17655 1 1 O 1S 0.16923 -0.08078 -0.03402 0.00000 0.00000 2 1PX -0.42391 -0.02993 0.02400 0.00000 0.00000 3 1PY 0.08803 -0.27921 -0.22620 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 -0.15858 0.11063 5 2 S 1S -0.18534 -0.07756 0.08343 0.00000 0.00000 6 1PX -0.33693 0.65602 0.00678 0.00000 0.00000 7 1PY 0.61709 0.31647 -0.00266 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.02145 -0.06532 9 1D 0 -0.27614 -0.07067 -0.30852 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.97835 -0.07257 11 1D-1 0.00000 0.00000 0.00000 0.08372 0.98636 12 1D+2 0.06842 -0.11318 0.83532 0.00000 0.00000 13 1D-2 -0.20583 0.34131 0.32062 0.00000 0.00000 14 3 O 1S 0.04490 0.13080 -0.02603 0.00000 0.00000 15 1PX 0.35831 0.29116 -0.07699 0.00000 0.00000 16 1PY -0.03927 0.37671 -0.19428 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.10106 0.07288 16 17 V V Eigenvalues -- 0.18321 0.21810 1 1 O 1S 0.03296 0.12331 2 1PX -0.11759 -0.30136 3 1PY -0.01316 0.14994 4 1PZ 0.00000 0.00000 5 2 S 1S -0.06094 -0.05501 6 1PX 0.01884 -0.27047 7 1PY 0.12775 0.03867 8 1PZ 0.00000 0.00000 9 1D 0 0.87480 0.18198 10 1D+1 0.00000 0.00000 11 1D-1 0.00000 0.00000 12 1D+2 0.39816 -0.22536 13 1D-2 -0.09391 0.82104 14 3 O 1S 0.03603 -0.04415 15 1PX 0.16174 -0.15193 16 1PY 0.06661 -0.10387 17 1PZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.89477 2 1PX 0.22235 1.42838 3 1PY -0.12641 0.15605 1.68094 4 1PZ 0.00000 0.00000 0.00000 1.54209 5 2 S 1S 0.07346 -0.21327 0.04195 0.00000 1.89187 6 1PX 0.28594 -0.40529 0.51033 0.00000 -0.05172 7 1PY -0.17588 0.59560 0.05864 0.00000 0.29810 8 1PZ 0.00000 0.00000 0.00000 0.70246 0.00000 9 1D 0 -0.04149 0.09187 -0.16196 0.00000 0.06479 10 1D+1 0.00000 0.00000 0.00000 0.27843 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.07944 0.00000 12 1D+2 0.04473 -0.03105 0.38071 0.00000 -0.10784 13 1D-2 -0.04967 0.30331 0.12320 0.00000 0.00203 14 3 O 1S 0.01268 0.02901 0.06755 0.00000 0.04081 15 1PX -0.05267 0.27138 0.11449 0.00000 0.19383 16 1PY 0.08215 -0.04835 0.16228 0.00000 0.07299 17 1PZ 0.00000 0.00000 0.00000 -0.35897 0.00000 6 7 8 9 10 6 1PX 0.76512 7 1PY 0.01675 1.00246 8 1PZ 0.00000 0.00000 0.77941 9 1D 0 -0.02370 0.14632 0.00000 0.05035 10 1D+1 0.00000 0.00000 0.03374 0.00000 0.06913 11 1D-1 0.00000 0.00000 -0.07432 0.00000 -0.00662 12 1D+2 0.04637 -0.09266 0.00000 -0.07739 0.00000 13 1D-2 -0.14318 0.00019 0.00000 -0.00211 0.00000 14 3 O 1S -0.16625 -0.14413 0.00000 -0.01975 0.00000 15 1PX -0.22780 -0.65648 0.00000 -0.03614 0.00000 16 1PY -0.57678 -0.19999 0.00000 -0.16705 0.00000 17 1PZ 0.00000 0.00000 0.67174 0.00000 -0.23405 11 12 13 14 15 11 1D-1 0.00726 12 1D+2 0.00000 0.15085 13 1D-2 0.00000 0.01464 0.11087 14 3 O 1S 0.00000 0.01836 0.02516 1.95390 15 1PX 0.00000 -0.05178 0.27797 -0.13742 1.46334 16 1PY 0.00000 0.31536 0.03434 -0.11911 -0.27425 17 1PZ -0.05084 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.60715 17 1PZ 0.00000 1.60211 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.89477 2 1PX 0.00000 1.42838 3 1PY 0.00000 0.00000 1.68094 4 1PZ 0.00000 0.00000 0.00000 1.54209 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.89187 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.76512 7 1PY 0.00000 1.00246 8 1PZ 0.00000 0.00000 0.77941 9 1D 0 0.00000 0.00000 0.00000 0.05035 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.06913 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00726 12 1D+2 0.00000 0.15085 13 1D-2 0.00000 0.00000 0.11087 14 3 O 1S 0.00000 0.00000 0.00000 1.95390 15 1PX 0.00000 0.00000 0.00000 0.00000 1.46334 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 1.60715 17 1PZ 0.00000 1.60211 Gross orbital populations: 1 1 1 O 1S 1.89477 2 1PX 1.42838 3 1PY 1.68094 4 1PZ 1.54209 5 2 S 1S 1.89187 6 1PX 0.76512 7 1PY 1.00246 8 1PZ 0.77941 9 1D 0 0.05035 10 1D+1 0.06913 11 1D-1 0.00726 12 1D+2 0.15085 13 1D-2 0.11087 14 3 O 1S 1.95390 15 1PX 1.46334 16 1PY 1.60715 17 1PZ 1.60211 Condensed to atoms (all electrons): 1 2 3 1 O 6.546180 0.000000 0.000000 2 S 0.000000 4.827311 0.000000 3 O 0.000000 0.000000 6.626508 Mulliken charges: 1 1 O -0.546180 2 S 1.172689 3 O -0.626508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.546180 2 S 1.172689 3 O -0.626508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4842 Y= 4.4746 Z= 0.0000 Tot= 4.5007 N-N= 5.295898637376D+01 E-N=-8.719941579759D+01 KE=-7.256863227794D+00 Symmetry A' KE=-6.252737728717D+00 Symmetry A" KE=-1.004125499077D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166878 -0.810844 2 O -0.989656 -0.720609 3 O -0.780362 -0.562058 4 O -0.570400 -0.335891 5 O -0.538338 -0.297842 6 O -0.516904 -0.295604 7 O -0.413696 -0.204017 8 O -0.412742 -0.204221 9 O -0.389763 -0.197345 10 V -0.073064 -0.101396 11 V -0.001441 -0.038262 12 V 0.016116 -0.038164 13 V 0.154595 -0.031653 14 V 0.173566 -0.053198 15 V 0.176553 -0.059006 16 V 0.183215 -0.044754 17 V 0.218101 0.030186 Total kinetic energy from orbitals=-7.256863227794D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031755580 -0.026362812 0.000000000 2 16 0.054536434 0.141983295 0.000000000 3 8 -0.086292014 -0.115620484 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.141983295 RMS 0.071220550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143835806 RMS 0.088471187 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 0.87694 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.87694 RFO step: Lambda=-5.18406113D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.10001608 RMS(Int)= 0.04733968 Iteration 2 RMS(Cart)= 0.03915097 RMS(Int)= 0.00010332 Iteration 3 RMS(Cart)= 0.00013045 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.03926 0.00000 -0.03692 -0.03692 2.74022 R2 3.15584 -0.14384 0.00000 -0.27956 -0.27956 2.87628 A1 1.91063 0.03538 0.00000 0.10238 0.10238 2.01301 Item Value Threshold Converged? Maximum Force 0.143836 0.000450 NO RMS Force 0.088471 0.000300 NO Maximum Displacement 0.155832 0.001800 NO RMS Displacement 0.124569 0.001200 NO Predicted change in Energy=-2.783831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.111606 -0.470689 0.000000 2 16 0 -2.729948 -0.910803 0.000000 3 8 0 -1.691790 0.202256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.450063 0.000000 3 O 2.511646 1.522062 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.254021 -0.330413 0.000000 2 16 0 0.000000 0.397676 0.000000 3 8 0 -1.254021 -0.464939 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.1414514 10.0100492 8.3442373 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 53.7493472654 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.000000 0.000000 0.033292 Ang= 3.82 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=6.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.845082691492E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9886 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.017618801 -0.018541757 0.000000000 2 16 0.025939994 0.082450717 0.000000000 3 8 -0.043558795 -0.063908960 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082450717 RMS 0.039590889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076445877 RMS 0.049953443 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= -3.66D-02 DEPred=-2.78D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.32D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.86135 R2 -0.04532 0.27486 A1 0.02236 0.07598 0.23136 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17111 0.33119 0.86526 RFO step: Lambda=-1.84798272D-03 EMin= 1.71112525D-01 Quartic linear search produced a step of 0.76419. Iteration 1 RMS(Cart)= 0.13052218 RMS(Int)= 0.01261535 Iteration 2 RMS(Cart)= 0.01375473 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74022 -0.02242 -0.02821 -0.00802 -0.03623 2.70399 R2 2.87628 -0.07645 -0.21364 0.00431 -0.20933 2.66695 A1 2.01301 0.03376 0.07824 0.08684 0.16507 2.17809 Item Value Threshold Converged? Maximum Force 0.076446 0.000450 NO RMS Force 0.049953 0.000300 NO Maximum Displacement 0.181338 0.001800 NO RMS Displacement 0.129409 0.001200 NO Predicted change in Energy=-1.575043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.120960 -0.511212 0.000000 2 16 0 -2.722656 -0.814844 0.000000 3 8 0 -1.689727 0.146818 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.430890 0.000000 3 O 2.518710 1.411289 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.259177 -0.350398 0.000000 2 16 0 0.000000 0.329248 0.000000 3 8 0 -1.259177 -0.308098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9107998 9.9606946 8.7634743 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 54.3194710194 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.000000 0.000000 0.030190 Ang= 3.46 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=8.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.974629922954E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 8 0.008843168 -0.010418215 0.000000000 2 16 -0.020564655 0.011009404 0.000000000 3 8 0.011721487 -0.000591189 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020564655 RMS 0.009823982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022455169 RMS 0.015153231 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-02 DEPred=-1.58D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0711D-01 Trust test= 8.22D-01 RLast= 2.69D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.84502 R2 -0.05976 0.49949 A1 0.03964 0.10766 0.21369 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17288 0.52951 0.85581 RFO step: Lambda=-2.23482951D-03 EMin= 1.72881093D-01 Quartic linear search produced a step of 0.10007. Iteration 1 RMS(Cart)= 0.07724445 RMS(Int)= 0.00314193 Iteration 2 RMS(Cart)= 0.00307005 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70399 -0.01085 -0.00363 -0.01442 -0.01805 2.68594 R2 2.66695 0.00818 -0.02095 0.01434 -0.00661 2.66034 A1 2.17809 0.02246 0.01652 0.09016 0.10668 2.28477 Item Value Threshold Converged? Maximum Force 0.022455 0.000450 NO RMS Force 0.015153 0.000300 NO Maximum Displacement 0.084932 0.001800 NO RMS Displacement 0.075951 0.001200 NO Predicted change in Energy=-1.332195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.140014 -0.541215 0.000000 2 16 0 -2.737192 -0.769899 0.000000 3 8 0 -1.656137 0.131878 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.421340 0.000000 3 O 2.573461 1.407793 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.286627 -0.310144 0.000000 2 16 0 0.000000 0.293841 0.000000 3 8 0 -1.286627 -0.277537 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.5271722 9.5416165 8.6408197 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 54.2654201581 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001842 Ang= -0.21 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=7.88D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.993234782791E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007636973 -0.005225321 0.000000000 2 16 -0.013982483 0.005097209 0.000000000 3 8 0.006345511 0.000128111 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013982483 RMS 0.006212895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010551741 RMS 0.008288219 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 2 3 4 DE= -1.86D-03 DEPred=-1.33D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.3574D+00 3.2520D-01 Trust test= 1.40D+00 RLast= 1.08D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.80247 R2 -0.03720 0.50358 A1 0.11025 0.05508 0.13364 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10675 0.51026 0.82267 RFO step: Lambda=-4.20439571D-05 EMin= 1.06750002D-01 Quartic linear search produced a step of 1.38558. Iteration 1 RMS(Cart)= 0.10181647 RMS(Int)= 0.00590721 Iteration 2 RMS(Cart)= 0.00587876 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68594 -0.00838 -0.02501 -0.00702 -0.03202 2.65392 R2 2.66034 0.00495 -0.00915 0.00001 -0.00915 2.65120 A1 2.28477 0.01055 0.14782 -0.00146 0.14636 2.43113 Item Value Threshold Converged? Maximum Force 0.010552 0.000450 NO RMS Force 0.008288 0.000300 NO Maximum Displacement 0.118791 0.001800 NO RMS Displacement 0.099614 0.001200 NO Predicted change in Energy=-5.048384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.157372 -0.581067 0.000000 2 16 0 -2.758638 -0.707038 0.000000 3 8 0 -1.617334 0.108868 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404395 0.000000 3 O 2.632072 1.402953 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316035 -0.246179 0.000000 2 16 0 0.000000 0.244106 0.000000 3 8 0 -1.316035 -0.242033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5993606 9.1215691 8.5344785 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 54.2491304907 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005114 Ang= -0.59 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=9.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136083794 A.U. after 13 cycles NFock= 12 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 8 0.000205009 -0.000002618 0.000000000 2 16 -0.001210194 -0.000735405 0.000000000 3 8 0.001005185 0.000738023 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210194 RMS 0.000632675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246925 RMS 0.000729923 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.13D-04 DEPred=-5.05D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.3574D+00 4.5029D-01 Trust test= 1.61D+00 RLast= 1.50D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.80455 R2 -0.01758 0.46396 A1 0.11908 0.05049 0.10159 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07483 0.47086 0.82441 RFO step: Lambda=-3.66544595D-06 EMin= 7.48348967D-02 Quartic linear search produced a step of -0.00784. Iteration 1 RMS(Cart)= 0.00173874 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65392 -0.00020 0.00025 -0.00011 0.00015 2.65407 R2 2.65120 0.00125 0.00007 0.00287 0.00294 2.65414 A1 2.43113 -0.00004 -0.00115 -0.00108 -0.00223 2.42889 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.002380 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-1.840499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.157470 -0.580585 0.000000 2 16 0 -2.758816 -0.708297 0.000000 3 8 0 -1.617058 0.109645 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404472 0.000000 3 O 2.632511 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316255 -0.244930 0.000000 2 16 0 0.000000 0.244982 0.000000 3 8 0 -1.316255 -0.245033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6521878 9.1185337 8.5278735 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 54.2404531815 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000755 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137691805 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000181343 0.000009180 0.000000000 2 16 0.000008955 0.000095613 0.000000000 3 8 -0.000190298 -0.000104792 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190298 RMS 0.000099659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215727 RMS 0.000166812 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.61D-06 DEPred=-1.84D-06 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-03 DXNew= 1.3574D+00 1.1078D-02 Trust test= 8.74D-01 RLast= 3.69D-03 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.79386 R2 0.04109 0.55677 A1 0.11696 0.08039 0.10177 ITU= 1 1 1 1 Eigenvalues --- 0.07157 0.55670 0.82412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.95221771D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88002 0.11998 Iteration 1 RMS(Cart)= 0.00028327 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65407 -0.00018 -0.00002 -0.00016 -0.00018 2.65389 R2 2.65414 -0.00022 -0.00035 0.00001 -0.00035 2.65379 A1 2.42889 -0.00007 0.00027 -0.00045 -0.00019 2.42871 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-6.005625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1654 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.157470 -0.580585 0.000000 2 16 0 -2.758816 -0.708297 0.000000 3 8 0 -1.617058 0.109645 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404472 0.000000 3 O 2.632511 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316255 -0.244930 0.000000 2 16 0 0.000000 0.244982 0.000000 3 8 0 -1.316255 -0.245033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6521878 9.1185337 8.5278735 ********************************************************************** 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 -- -1.19662 -1.12957 -0.74435 -0.56848 -0.55389 Alpha occ. eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 Alpha virt. eigenvalues -- -0.02182 0.00732 0.10698 0.30001 0.30758 Alpha virt. eigenvalues -- 0.31061 0.32308 0.34845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19662 -1.12957 -0.74435 -0.56848 -0.55389 1 1 O 1S 0.44953 -0.58450 0.52154 0.00000 0.08568 2 1PX -0.25186 0.16144 0.27725 0.00000 0.23178 3 1PY 0.06280 -0.07901 -0.11689 0.00000 0.51852 4 1PZ 0.00000 0.00000 0.00000 0.55619 0.00000 5 2 S 1S 0.63685 0.00014 -0.51948 0.00000 0.11761 6 1PX 0.00012 -0.49620 0.00001 0.00000 0.00014 7 1PY -0.20223 -0.00006 -0.06799 0.00000 0.55914 8 1PZ 0.00000 0.00000 0.00000 0.61600 0.00000 9 1D 0 -0.07197 -0.00001 -0.01379 0.00000 -0.01873 10 1D+1 0.00000 0.00000 0.00000 0.00002 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09854 0.00001 0.01649 0.00000 0.11599 13 1D-2 -0.00001 0.07495 0.00000 0.00000 0.00000 14 3 O 1S 0.44928 0.58470 0.52154 0.00000 0.08595 15 1PX 0.25177 0.16156 -0.27723 0.00000 -0.23216 16 1PY 0.06278 0.07905 -0.11691 0.00000 0.51819 17 1PZ 0.00000 0.00000 0.00000 0.55610 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 -0.02182 1 1 O 1S 0.33371 0.00000 -0.00256 0.00912 0.00000 2 1PX 0.48718 0.00000 -0.35908 0.36850 0.00000 3 1PY -0.28523 0.00000 -0.58907 -0.34297 0.00000 4 1PZ 0.00000 -0.69112 0.00000 0.00000 -0.43264 5 2 S 1S 0.00006 0.00000 0.00001 0.51200 0.00000 6 1PX -0.37009 0.00000 -0.07135 0.00000 0.00000 7 1PY 0.00021 0.00000 0.00003 0.29407 0.00000 8 1PZ 0.00000 0.00004 0.00000 0.00000 0.78694 9 1D 0 -0.00001 0.00000 0.00000 0.19278 0.00000 10 1D+1 0.00000 -0.21121 0.00000 0.00000 -0.00001 11 1D-1 0.00000 -0.00001 0.00000 0.00000 0.07979 12 1D+2 0.00004 0.00000 0.00002 -0.32740 0.00000 13 1D-2 0.05396 0.00000 -0.20713 -0.00002 0.00000 14 3 O 1S -0.33363 0.00000 0.00257 0.00912 0.00000 15 1PX 0.48697 0.00000 -0.35916 -0.36848 0.00000 16 1PY 0.28568 0.00000 0.58911 -0.34300 0.00000 17 1PZ 0.00000 0.69119 0.00000 0.00000 -0.43264 11 12 13 14 15 V V V V V Eigenvalues -- 0.00732 0.10698 0.30001 0.30758 0.31061 1 1 O 1S 0.09687 -0.19810 -0.07824 0.00000 0.05550 2 1PX -0.35143 0.25999 0.16572 0.00000 -0.13843 3 1PY -0.25275 -0.25355 -0.17502 0.00000 0.03936 4 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 5 2 S 1S -0.15768 -0.00001 0.12924 0.00000 -0.08382 6 1PX -0.00004 0.75969 0.00001 0.00000 0.00000 7 1PY 0.74316 0.00004 -0.00825 0.00000 0.05490 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00001 -0.00948 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07378 -0.00003 0.92450 0.00000 0.09604 13 1D-2 -0.00001 0.28392 0.00010 0.00000 -0.00003 14 3 O 1S 0.09686 0.19810 -0.07823 0.00000 0.05550 15 1PX 0.35145 0.26000 -0.16571 0.00000 0.13843 16 1PY -0.25273 0.25357 -0.17502 0.00000 0.03937 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32308 0.34845 1 1 O 1S 0.00000 0.08751 2 1PX 0.00000 -0.20029 3 1PY 0.00000 -0.03081 4 1PZ -0.14936 0.00000 5 2 S 1S 0.00000 -0.00001 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00000 8 1PZ 0.00000 0.00000 9 1D 0 0.00000 0.00003 10 1D+1 0.97744 0.00000 11 1D-1 0.00002 0.00000 12 1D+2 0.00000 -0.00009 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08750 15 1PX 0.00000 -0.20027 16 1PY 0.00000 0.03081 17 1PZ 0.14934 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86902 2 1PX 0.24745 1.44432 3 1PY -0.07785 0.01075 1.67740 4 1PZ 0.00000 0.00000 0.00000 1.57397 5 2 S 1S 0.06008 -0.17687 -0.02787 0.00000 1.90281 6 1PX 0.33356 -0.46957 0.37375 0.00000 -0.00001 7 1PY -0.15136 0.54025 0.36847 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 9 1D 0 -0.07878 0.16199 -0.15747 0.00000 0.11566 10 1D+1 0.00000 0.00000 0.00000 0.29197 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04928 0.00000 12 1D+2 0.11972 -0.22798 0.35334 0.00000 -0.19960 13 1D-2 -0.05055 0.22552 0.20142 0.00000 -0.00001 14 3 O 1S 0.05663 -0.02868 0.11227 0.00000 0.06007 15 1PX 0.02868 0.12485 0.22825 0.00000 0.17687 16 1PY 0.11228 -0.22823 -0.06164 0.00000 -0.02786 17 1PZ 0.00000 0.00000 0.00000 -0.33680 0.00000 6 7 8 9 10 6 1PX 0.77654 7 1PY 0.00000 0.88927 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00001 0.00000 0.08922 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00000 12 1D+2 0.00001 -0.10495 0.00000 -0.14521 0.00000 13 1D-2 -0.08476 0.00000 0.00000 -0.00001 0.00000 14 3 O 1S -0.33353 -0.15137 0.00000 -0.07877 0.00000 15 1PX -0.46952 -0.54031 0.00000 -0.16198 0.00000 16 1PY -0.37382 0.36840 0.00000 -0.15748 0.00000 17 1PZ 0.00000 0.00000 0.68516 0.00000 -0.29196 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26125 13 1D-2 0.00000 0.00001 0.10286 14 3 O 1S 0.00000 0.11970 0.05056 1.86904 15 1PX 0.00000 0.22793 0.22556 -0.24744 1.44431 16 1PY 0.00000 0.35337 -0.20135 -0.07787 -0.01078 17 1PZ -0.04929 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86902 2 1PX 0.00000 1.44432 3 1PY 0.00000 0.00000 1.67740 4 1PZ 0.00000 0.00000 0.00000 1.57397 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77654 7 1PY 0.00000 0.88927 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08922 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26125 13 1D-2 0.00000 0.00000 0.10286 14 3 O 1S 0.00000 0.00000 0.00000 1.86904 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 O 1S 1.86902 2 1PX 1.44432 3 1PY 1.67740 4 1PZ 1.57397 5 2 S 1S 1.90281 6 1PX 0.77654 7 1PY 0.88927 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08922 11 1D-1 0.00393 12 1D+2 0.26125 13 1D-2 0.10286 14 3 O 1S 1.86904 15 1PX 1.44431 16 1PY 1.67741 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 O 6.564713 0.000000 0.000000 2 S 0.000000 4.870555 0.000000 3 O 0.000000 0.000000 6.564732 Mulliken charges: 1 1 O -0.564713 2 S 1.129445 3 O -0.564732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564713 2 S 1.129445 3 O -0.564732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9699 Z= 0.0000 Tot= 1.9699 N-N= 5.424045318152D+01 E-N=-8.904119044552D+01 KE=-7.644852830689D+00 Symmetry A' KE=-6.539068159530D+00 Symmetry A" KE=-1.105784671159D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196620 -0.852028 2 O -1.129570 -0.830081 3 O -0.744345 -0.538185 4 O -0.568484 -0.331312 5 O -0.553892 -0.325256 6 O -0.547808 -0.313928 7 O -0.448674 -0.221580 8 O -0.447818 -0.218807 9 O -0.360359 -0.191248 10 V -0.021825 -0.065402 11 V 0.007316 -0.031964 12 V 0.106978 0.051048 13 V 0.300012 0.010287 14 V 0.307580 -0.064458 15 V 0.310607 -0.036282 16 V 0.323078 -0.041380 17 V 0.348454 0.009772 Total kinetic energy from orbitals=-7.644852830689D+00 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|O2S1|BHTTH|22-Mar- 2018|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full||Title Card Required||0,1|O,-4.1574697056,-0.5805851929,0. |S,-2.7588161636,-0.7082972062,0.|O,-1.6170575708,0.109645379,0.||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=4.662e-009|RMSF=9.9 66e-005|Dipole=0.2031365,-0.7479366,0.|PG=CS [SG(O2S1)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 01:22:16 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-4.1574697056,-0.5805851929,0. S,0,-2.7588161636,-0.7082972062,0. O,0,-1.6170575708,0.109645379,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1654 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.157470 -0.580585 0.000000 2 16 0 -2.758816 -0.708297 0.000000 3 8 0 -1.617058 0.109645 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404472 0.000000 3 O 2.632511 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316255 -0.244930 0.000000 2 16 0 0.000000 0.244982 0.000000 3 8 0 -1.316255 -0.245033 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6521878 9.1185337 8.5278735 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.487362035721 -0.462851519977 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.462948585998 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.487362035721 -0.463045652020 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 54.2404531815 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\Cheletropic\SO2 SM PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137691805 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.31D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-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=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=5.65D-08 Max=1.88D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.29D-09 Max=2.63D-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 -- -1.19662 -1.12957 -0.74435 -0.56848 -0.55389 Alpha occ. eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 Alpha virt. eigenvalues -- -0.02182 0.00732 0.10698 0.30001 0.30758 Alpha virt. eigenvalues -- 0.31061 0.32308 0.34845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19662 -1.12957 -0.74435 -0.56848 -0.55389 1 1 O 1S 0.44953 -0.58450 0.52154 0.00000 0.08568 2 1PX -0.25186 0.16144 0.27725 0.00000 0.23178 3 1PY 0.06280 -0.07901 -0.11689 0.00000 0.51852 4 1PZ 0.00000 0.00000 0.00000 0.55619 0.00000 5 2 S 1S 0.63685 0.00014 -0.51948 0.00000 0.11761 6 1PX 0.00012 -0.49620 0.00001 0.00000 0.00014 7 1PY -0.20223 -0.00006 -0.06799 0.00000 0.55914 8 1PZ 0.00000 0.00000 0.00000 0.61600 0.00000 9 1D 0 -0.07197 -0.00001 -0.01379 0.00000 -0.01873 10 1D+1 0.00000 0.00000 0.00000 0.00002 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09854 0.00001 0.01649 0.00000 0.11599 13 1D-2 -0.00001 0.07495 0.00000 0.00000 0.00000 14 3 O 1S 0.44928 0.58470 0.52154 0.00000 0.08595 15 1PX 0.25177 0.16156 -0.27723 0.00000 -0.23216 16 1PY 0.06278 0.07905 -0.11691 0.00000 0.51819 17 1PZ 0.00000 0.00000 0.00000 0.55610 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 -0.02182 1 1 O 1S 0.33371 0.00000 -0.00256 0.00912 0.00000 2 1PX 0.48718 0.00000 -0.35908 0.36850 0.00000 3 1PY -0.28523 0.00000 -0.58907 -0.34297 0.00000 4 1PZ 0.00000 -0.69112 0.00000 0.00000 -0.43264 5 2 S 1S 0.00006 0.00000 0.00001 0.51200 0.00000 6 1PX -0.37009 0.00000 -0.07135 0.00000 0.00000 7 1PY 0.00021 0.00000 0.00003 0.29407 0.00000 8 1PZ 0.00000 0.00004 0.00000 0.00000 0.78694 9 1D 0 -0.00001 0.00000 0.00000 0.19278 0.00000 10 1D+1 0.00000 -0.21121 0.00000 0.00000 -0.00001 11 1D-1 0.00000 -0.00001 0.00000 0.00000 0.07979 12 1D+2 0.00004 0.00000 0.00002 -0.32740 0.00000 13 1D-2 0.05396 0.00000 -0.20713 -0.00002 0.00000 14 3 O 1S -0.33363 0.00000 0.00257 0.00912 0.00000 15 1PX 0.48697 0.00000 -0.35916 -0.36848 0.00000 16 1PY 0.28568 0.00000 0.58911 -0.34300 0.00000 17 1PZ 0.00000 0.69119 0.00000 0.00000 -0.43264 11 12 13 14 15 V V V V V Eigenvalues -- 0.00732 0.10698 0.30001 0.30758 0.31061 1 1 O 1S 0.09687 -0.19810 -0.07824 0.00000 0.05550 2 1PX -0.35143 0.25999 0.16572 0.00000 -0.13843 3 1PY -0.25275 -0.25355 -0.17502 0.00000 0.03936 4 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 5 2 S 1S -0.15768 -0.00001 0.12924 0.00000 -0.08382 6 1PX -0.00004 0.75969 0.00001 0.00000 0.00000 7 1PY 0.74316 0.00004 -0.00825 0.00000 0.05490 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00001 -0.00948 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07378 -0.00003 0.92450 0.00000 0.09604 13 1D-2 -0.00001 0.28392 0.00010 0.00000 -0.00003 14 3 O 1S 0.09686 0.19810 -0.07823 0.00000 0.05550 15 1PX 0.35145 0.26000 -0.16571 0.00000 0.13843 16 1PY -0.25273 0.25357 -0.17502 0.00000 0.03937 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32308 0.34845 1 1 O 1S 0.00000 0.08751 2 1PX 0.00000 -0.20029 3 1PY 0.00000 -0.03081 4 1PZ -0.14936 0.00000 5 2 S 1S 0.00000 -0.00001 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00000 8 1PZ 0.00000 0.00000 9 1D 0 0.00000 0.00003 10 1D+1 0.97744 0.00000 11 1D-1 0.00002 0.00000 12 1D+2 0.00000 -0.00009 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08750 15 1PX 0.00000 -0.20027 16 1PY 0.00000 0.03081 17 1PZ 0.14934 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86902 2 1PX 0.24745 1.44432 3 1PY -0.07785 0.01075 1.67740 4 1PZ 0.00000 0.00000 0.00000 1.57397 5 2 S 1S 0.06008 -0.17687 -0.02787 0.00000 1.90281 6 1PX 0.33356 -0.46957 0.37375 0.00000 -0.00001 7 1PY -0.15136 0.54025 0.36847 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 9 1D 0 -0.07878 0.16199 -0.15747 0.00000 0.11566 10 1D+1 0.00000 0.00000 0.00000 0.29197 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04928 0.00000 12 1D+2 0.11972 -0.22798 0.35334 0.00000 -0.19960 13 1D-2 -0.05055 0.22552 0.20142 0.00000 -0.00001 14 3 O 1S 0.05663 -0.02868 0.11227 0.00000 0.06007 15 1PX 0.02868 0.12485 0.22825 0.00000 0.17687 16 1PY 0.11228 -0.22823 -0.06164 0.00000 -0.02786 17 1PZ 0.00000 0.00000 0.00000 -0.33680 0.00000 6 7 8 9 10 6 1PX 0.77654 7 1PY 0.00000 0.88927 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00001 0.00000 0.08922 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00000 12 1D+2 0.00001 -0.10495 0.00000 -0.14521 0.00000 13 1D-2 -0.08476 0.00000 0.00000 -0.00001 0.00000 14 3 O 1S -0.33353 -0.15137 0.00000 -0.07877 0.00000 15 1PX -0.46952 -0.54031 0.00000 -0.16198 0.00000 16 1PY -0.37382 0.36840 0.00000 -0.15748 0.00000 17 1PZ 0.00000 0.00000 0.68516 0.00000 -0.29196 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26125 13 1D-2 0.00000 0.00001 0.10286 14 3 O 1S 0.00000 0.11970 0.05056 1.86904 15 1PX 0.00000 0.22793 0.22556 -0.24744 1.44431 16 1PY 0.00000 0.35337 -0.20135 -0.07787 -0.01078 17 1PZ -0.04929 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86902 2 1PX 0.00000 1.44432 3 1PY 0.00000 0.00000 1.67740 4 1PZ 0.00000 0.00000 0.00000 1.57397 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77654 7 1PY 0.00000 0.88927 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08922 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26125 13 1D-2 0.00000 0.00000 0.10286 14 3 O 1S 0.00000 0.00000 0.00000 1.86904 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 O 1S 1.86902 2 1PX 1.44432 3 1PY 1.67740 4 1PZ 1.57397 5 2 S 1S 1.90281 6 1PX 0.77654 7 1PY 0.88927 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08922 11 1D-1 0.00393 12 1D+2 0.26125 13 1D-2 0.10286 14 3 O 1S 1.86904 15 1PX 1.44431 16 1PY 1.67741 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 O 6.564713 0.000000 0.000000 2 S 0.000000 4.870555 0.000000 3 O 0.000000 0.000000 6.564732 Mulliken charges: 1 1 O -0.564713 2 S 1.129445 3 O -0.564732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564713 2 S 1.129445 3 O -0.564732 APT charges: 1 1 O -0.631943 2 S 1.263916 3 O -0.631972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631943 2 S 1.263916 3 O -0.631972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9699 Z= 0.0000 Tot= 1.9699 N-N= 5.424045318152D+01 E-N=-8.904119044682D+01 KE=-7.644852830663D+00 Symmetry A' KE=-6.539068160057D+00 Symmetry A" KE=-1.105784670606D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196620 -0.852028 2 O -1.129570 -0.830081 3 O -0.744345 -0.538185 4 O -0.568484 -0.331312 5 O -0.553892 -0.325256 6 O -0.547808 -0.313928 7 O -0.448674 -0.221580 8 O -0.447818 -0.218807 9 O -0.360359 -0.191248 10 V -0.021825 -0.065402 11 V 0.007316 -0.031964 12 V 0.106978 0.051048 13 V 0.300012 0.010287 14 V 0.307580 -0.064458 15 V 0.310607 -0.036282 16 V 0.323078 -0.041380 17 V 0.348454 0.009772 Total kinetic energy from orbitals=-7.644852830663D+00 Exact polarizability: 44.192 0.002 10.190 0.000 0.000 7.694 Approx polarizability: 50.710 0.002 8.650 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 --- -0.0026 -0.0013 -0.0005 11.0651 11.4435 12.9258 Low frequencies --- 224.6853 992.2983 1283.8947 Diagonal vibrational polarizability: 3.4279538 34.0710475 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 -- 224.6853 992.2983 1283.8947 Red. masses -- 20.3595 16.5846 20.8740 Frc consts -- 0.6056 9.6214 20.2729 IR Inten -- 63.0974 15.9445 209.9716 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.70840 197.92011 211.62851 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31830 0.43762 0.40927 Rotational constants (GHZ): 131.65219 9.11853 8.52787 Zero-point vibrational energy 14958.6 (Joules/Mol) 3.57519 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.27 1427.69 1847.24 (Kelvin) Zero-point correction= 0.005697 (Hartree/Particle) Thermal correction to Energy= 0.009103 Thermal correction to Enthalpy= 0.010047 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091035 Sum of electronic and thermal Enthalpies= -0.090091 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.712 8.307 61.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.935 2.345 2.047 Vibration 1 0.649 1.803 1.921 Q Log10(Q) Ln(Q) Total Bot 0.630728D+09 8.799842 20.262385 Total V=0 0.263310D+12 11.420468 26.296599 Vib (Bot) 0.365707D-02 -2.436867 -5.611094 Vib (Bot) 1 0.878614D+00 -0.056202 -0.129409 Vib (V=0) 0.152672D+01 0.183759 0.423120 Vib (V=0) 1 0.151092D+01 0.179242 0.412720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857772D+04 3.933372 9.056923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000181344 0.000009180 0.000000000 2 16 0.000008953 0.000095612 0.000000000 3 8 -0.000190297 -0.000104792 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190297 RMS 0.000099658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215725 RMS 0.000166812 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 0.54102 R2 0.00991 0.54095 A1 0.05942 0.05941 0.07075 ITU= 0 Eigenvalues --- 0.05647 0.53107 0.56518 Angle between quadratic step and forces= 31.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045370 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65407 -0.00018 0.00000 -0.00028 -0.00028 2.65379 R2 2.65414 -0.00022 0.00000 -0.00035 -0.00035 2.65379 A1 2.42889 -0.00007 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-7.714759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1654 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|O2S1|BHTTH|22-Mar- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq| |Title Card Required||0,1|O,-4.1574697056,-0.5805851929,0.|S,-2.758816 1636,-0.7082972062,0.|O,-1.6170575708,0.109645379,0.||Version=EM64W-G0 9RevD.01|State=1-A'|HF=-0.1001377|RMSD=7.976e-010|RMSF=9.966e-005|Zero Point=0.0056974|Thermal=0.0091029|Dipole=0.2031365,-0.7479366,0.|Dipol eDeriv=-0.9671416,-0.0450092,0.,0.1237464,-0.5166378,0.,0.,0.,-0.41204 85,1.7845902,0.1765286,0.,0.1764803,1.1830413,0.,0.,0.,0.8241155,-0.81 74499,-0.1315196,0.,-0.3002233,-0.6664027,0.,0.,0.,-0.4120643|Polar=41 .8541075,8.6036245,12.5274821,0.,0.,7.693976|HyperPolar=66.409289,-70. 1624987,-38.8739779,-31.237394,0.,0.,0.,-0.5670922,2.0875573,0.|PG=CS [SG(O2S1)]|NImag=0||0.54068478,-0.02606965,0.01044929,0.,0.,0.00005656 ,-0.51749188,0.04809850,0.,0.87640180,0.01413769,-0.00446828,0.,0.2079 3933,0.16745763,0.,0.,-0.00004178,0.,0.,0.00009708,-0.02319307,-0.0220 2887,0.,-0.35890971,-0.22207691,0.,0.38210275,0.01193215,-0.00598085,0 .,-0.25603792,-0.16298966,0.,0.24410569,0.16897067,0.,0.,-0.00001476,0 .,0.,-0.00005533,0.,0.,0.00007011||-0.00018134,-0.00000918,0.,-0.00000 895,-0.00009561,0.,0.00019030,0.00010479,0.|||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 01:22:27 2018.