Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.10949 -0.0365 0. O -2.85888 0.91241 0. O 2.20195 0.71776 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.9085 estimate D2E/DX2 ! ! R2 R(1,3) 2.4314 estimate D2E/DX2 ! ! A1 A(2,1,3) 142.8864 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 -0.109489 -0.036496 0.000000 2 8 0 -2.858881 0.912409 0.000000 3 8 0 2.201947 0.717762 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.908535 0.000000 3 O 2.431386 5.064569 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 0.439643 0.000000 2 8 0 2.426450 -1.164077 0.000000 3 8 0 -2.426450 0.284792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.7547973 2.4508641 2.3236180 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 44.0125900206 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= 12 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.573297933091 A.U. after 45 cycles NFock= 44 Conv=0.48D-08 -V/T= 1.0946 ********************************************************************** 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 -- -0.94884 -0.94837 -0.89068 -0.45061 -0.41585 Alpha occ. eigenvalues -- -0.39857 -0.38959 -0.38855 -0.38848 Alpha virt. eigenvalues -- -0.19275 -0.19263 -0.13758 -0.06856 -0.05540 Alpha virt. eigenvalues -- -0.05293 -0.05049 -0.04707 Condensed to atoms (all electrons): 1 2 3 1 S 5.537917 0.000000 0.000000 2 O 0.000000 6.195682 0.000000 3 O 0.000000 0.000000 6.266401 Mulliken charges: 1 1 S 0.462083 2 O -0.195682 3 O -0.266401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.462083 2 O -0.195682 3 O -0.266401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3239 Y= 1.7980 Z= 0.0000 Tot= 1.8270 N-N= 4.401259002060D+01 E-N=-7.038219207603D+01 KE=-6.057315787101D+00 Symmetry A' KE=-5.300104568483D+00 Symmetry A" KE=-7.572112186175D-01 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 0.112149904 0.051193619 0.000000000 2 8 0.030468873 -0.007838933 0.000000000 3 8 -0.142618776 -0.043354686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.142618776 RMS 0.065326473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149032149 RMS 0.088293848 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 0.02762 R2 0.00000 0.05977 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.02762 0.05977 0.25000 RFO step: Lambda=-1.26280756D-01 EMin= 2.76220403D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.11858582 RMS(Int)= 0.05238317 Iteration 2 RMS(Cart)= 0.04171142 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.49633 -0.03136 0.00000 -0.07388 -0.07388 5.42245 R2 4.59465 -0.14903 0.00000 -0.29045 -0.29045 4.30420 A1 2.49384 -0.01391 0.00000 -0.01340 -0.01340 2.48044 Item Value Threshold Converged? Maximum Force 0.149032 0.000450 NO RMS Force 0.088294 0.000300 NO Maximum Displacement 0.219470 0.001800 NO RMS Displacement 0.158520 0.001200 NO Predicted change in Energy=-4.317068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.069992 -0.026040 0.000000 2 8 0 -2.782240 0.910646 0.000000 3 8 0 2.085808 0.709068 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.869437 0.000000 3 O 2.277687 4.872220 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 0.440492 0.000000 2 8 0 2.277626 -1.304814 0.000000 3 8 0 -2.277626 0.423831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.9917262 2.6390007 2.4986779 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 44.5525320198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.000000 0.000000 0.034133 Ang= 3.91 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= 7 Cut=1.00D-07 Err=1.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.523977856839 A.U. after 28 cycles NFock= 27 Conv=0.51D-08 -V/T= 1.0857 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 0.129480147 0.060434341 0.000000000 2 8 0.034174229 -0.008625889 0.000000000 3 8 -0.163654377 -0.051808452 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.163654377 RMS 0.075370620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171617496 RMS 0.101572421 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= -4.93D-02 DEPred=-4.32D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.02477 R2 -0.01912 -0.07202 A1 -0.00260 -0.01890 0.24704 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07679 0.02841 0.24816 RFO step: Lambda=-2.18385569D-01 EMin=-7.67854294D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.14086070 RMS(Int)= 0.17017615 Iteration 2 RMS(Cart)= 0.09164993 RMS(Int)= 0.05473174 Iteration 3 RMS(Cart)= 0.04352067 RMS(Int)= 0.00003968 Iteration 4 RMS(Cart)= 0.00007046 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42245 -0.03512 0.00000 -0.09884 -0.09884 5.32361 R2 4.30420 -0.17162 0.00000 -0.49345 -0.49345 3.81076 A1 2.48044 -0.01628 0.00000 -0.03606 -0.03606 2.44437 Item Value Threshold Converged? Maximum Force 0.171617 0.000450 NO RMS Force 0.101572 0.000300 NO Maximum Displacement 0.372562 0.001800 NO RMS Displacement 0.267097 0.001200 NO Predicted change in Energy=-9.850712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.002330 -0.015914 0.000000 2 8 0 -2.657410 0.912544 0.000000 3 8 0 1.888657 0.697044 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.817136 0.000000 3 O 2.016566 4.551172 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 0.453625 0.000000 2 8 0 2.010282 -1.519955 0.000000 3 8 0 -2.010282 0.612705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.1150345 2.9951917 2.8262756 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 45.5538656488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998301 0.000000 0.000000 0.058275 Ang= 6.68 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=4.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.427993494420 A.U. after 25 cycles NFock= 24 Conv=0.81D-08 -V/T= 1.0685 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 0.143487604 0.074679403 0.000000000 2 8 0.040970756 -0.010426223 0.000000000 3 8 -0.184458360 -0.064253180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.184458360 RMS 0.085703865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195261941 RMS 0.115874402 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 DE= -9.60D-02 DEPred=-9.85D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.74D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.02341 R2 -0.01857 -0.04247 A1 -0.00415 -0.02365 0.24624 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04928 0.02827 0.24820 RFO step: Lambda=-2.26778107D-01 EMin=-4.92813521D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.19796653 RMS(Int)= 0.36330385 Iteration 2 RMS(Cart)= 0.09063203 RMS(Int)= 0.24784908 Iteration 3 RMS(Cart)= 0.09119477 RMS(Int)= 0.13242907 Iteration 4 RMS(Cart)= 0.09101130 RMS(Int)= 0.01701089 Iteration 5 RMS(Cart)= 0.01330628 RMS(Int)= 0.00000521 Iteration 6 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32361 -0.04212 0.00000 -0.18564 -0.18564 5.13798 R2 3.81076 -0.19526 0.00000 -0.82462 -0.82462 2.98614 A1 2.44437 -0.01948 0.00000 -0.07446 -0.07446 2.36992 Item Value Threshold Converged? Maximum Force 0.195262 0.000450 NO RMS Force 0.115874 0.000300 NO Maximum Displacement 0.629277 0.001800 NO RMS Displacement 0.452747 0.001200 NO Predicted change in Energy=-1.879914D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.120955 0.008911 0.000000 2 8 0 -2.443036 0.913546 0.000000 3 8 0 1.555658 0.671217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.718900 0.000000 3 O 1.580197 4.006030 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 0.482869 0.000000 2 8 0 1.551161 -1.750137 0.000000 3 8 0 -1.551161 0.784399 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 59.3207311 3.7507860 3.5277314 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 47.6892875997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995949 0.000000 0.000000 0.089924 Ang= 10.32 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=9.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.270144645847 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0408 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 0.053428993 0.060698991 0.000000000 2 8 0.060940668 -0.016622011 0.000000000 3 8 -0.114369662 -0.044076981 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.114369662 RMS 0.053283603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122313210 RMS 0.080598411 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= -1.58D-01 DEPred=-1.88D-01 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.40D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 A1 R1 0.03479 R2 -0.03298 0.09831 A1 -0.00198 -0.02687 0.24666 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02008 0.10824 0.25144 RFO step: Lambda=-3.47832223D-02 EMin= 2.00780981D-02 Quartic linear search produced a step of 0.39655. Iteration 1 RMS(Cart)= 0.21321621 RMS(Int)= 0.37911459 Iteration 2 RMS(Cart)= 0.15037001 RMS(Int)= 0.23842096 Iteration 3 RMS(Cart)= 0.10176103 RMS(Int)= 0.12179714 Iteration 4 RMS(Cart)= 0.09293731 RMS(Int)= 0.00637225 Iteration 5 RMS(Cart)= 0.00505229 RMS(Int)= 0.00000042 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13798 -0.06300 -0.07362 -0.73511 -0.80873 4.32925 R2 2.98614 -0.12231 -0.32700 -0.10543 -0.43244 2.55370 A1 2.36992 -0.02364 -0.02953 -0.07126 -0.10079 2.26913 Item Value Threshold Converged? Maximum Force 0.122313 0.000450 NO RMS Force 0.080598 0.000300 NO Maximum Displacement 0.698327 0.001800 NO RMS Displacement 0.533099 0.001200 NO Predicted change in Energy=-9.726666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.060704 0.037497 0.000000 2 8 0 -2.073498 0.870317 0.000000 3 8 0 1.246370 0.685860 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.290940 0.000000 3 O 1.351362 3.324988 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 0.439718 0.000000 2 8 0 1.348129 -1.412566 0.000000 3 8 0 -1.348129 0.533131 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.4064633 5.4308741 5.0145062 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 50.4083815665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 0.000000 0.000000 -0.026567 Ang= -3.04 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= 2 Cut=1.00D-07 Err=3.50D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.160269726414 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0228 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 -0.205980415 0.010748955 0.000000000 2 8 0.149419649 -0.052368431 0.000000000 3 8 0.056560766 0.041619476 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.205980415 RMS 0.089779642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158234238 RMS 0.100755652 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 4 5 DE= -1.10D-01 DEPred=-9.73D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 2.4000D+00 2.7678D+00 Trust test= 1.13D+00 RLast= 9.23D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 A1 R1 1.55200 R2 -3.12135 6.29182 A1 -0.00588 -0.04545 0.23911 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.24164 7.84120 RFO step: Lambda=-1.13896004D-01 EMin= 9.55762738D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.22782794 RMS(Int)= 0.41943820 Iteration 2 RMS(Cart)= 0.14579087 RMS(Int)= 0.28228887 Iteration 3 RMS(Cart)= 0.09929155 RMS(Int)= 0.16615404 Iteration 4 RMS(Cart)= 0.09251543 RMS(Int)= 0.05075539 Iteration 5 RMS(Cart)= 0.04050912 RMS(Int)= 0.00005608 Iteration 6 RMS(Cart)= 0.00006319 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32925 -0.15823 0.00000 -0.88424 -0.88424 3.44501 R2 2.55370 0.06959 0.00000 -0.42098 -0.42098 2.13273 A1 2.26913 -0.02395 0.00000 -0.13678 -0.13678 2.13235 Item Value Threshold Converged? Maximum Force 0.158234 0.000450 NO RMS Force 0.100756 0.000300 NO Maximum Displacement 0.748089 0.001800 NO RMS Displacement 0.566547 0.001200 NO Predicted change in Energy=-1.126324D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.013884 0.074102 0.000000 2 8 0 -1.677626 0.819331 0.000000 3 8 0 0.925087 0.700241 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.823020 0.000000 3 O 1.128591 2.605436 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 0.387778 0.000000 2 8 0 1.122733 -1.048493 0.000000 3 8 0 -1.122733 0.272938 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.4269020 8.8481514 7.9080165 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 54.1909665035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 0.000000 0.000000 -0.040248 Ang= -4.61 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=7.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.108448263409 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0141 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 -0.585816774 -0.182835961 0.000000000 2 8 0.159614647 -0.082273227 0.000000000 3 8 0.426202127 0.265109188 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.585816774 RMS 0.270962715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.501675876 RMS 0.308207684 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 5 6 DE= -5.18D-02 DEPred=-1.13D-01 R= 4.60D-01 Trust test= 4.60D-01 RLast= 9.89D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 A1 R1 0.24528 R2 -0.49909 1.91549 A1 -0.20358 0.48997 0.23092 ITU= 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03434 0.16278 2.19457 RFO step: Lambda=-1.59946468D-01 EMin= 3.43378943D-02 Quartic linear search produced a step of -0.19415. Iteration 1 RMS(Cart)= 0.18750155 RMS(Int)= 0.14030557 Iteration 2 RMS(Cart)= 0.18453354 RMS(Int)= 0.01177200 Iteration 3 RMS(Cart)= 0.01287900 RMS(Int)= 0.00002416 Iteration 4 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44501 -0.17930 0.17168 -0.47564 -0.30396 3.14105 R2 2.13273 0.50168 0.08173 0.18289 0.26463 2.39735 A1 2.13235 0.03389 0.02656 -0.42765 -0.40109 1.73126 Item Value Threshold Converged? Maximum Force 0.501676 0.000450 NO RMS Force 0.308208 0.000300 NO Maximum Displacement 0.409618 0.001800 NO RMS Displacement 0.372475 0.001200 NO Predicted change in Energy=-1.133728D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.090906 -0.088333 0.000000 2 8 0 -1.460866 0.852958 0.000000 3 8 0 0.785349 0.829048 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.662173 0.000000 3 O 1.268626 2.246342 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 0.480781 0.000000 2 8 0 1.082398 -0.780659 0.000000 3 8 0 -1.082398 -0.180902 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2354427 12.0549795 9.1653133 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 54.7176719794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994556 0.000000 0.000000 -0.104207 Ang= -11.96 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=7.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.650112918792E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9991 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 -0.269159310 -0.043628089 0.000000000 2 8 0.071591827 -0.093670476 0.000000000 3 8 0.197567484 0.137298565 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.269159310 RMS 0.127424705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.235746958 RMS 0.164714154 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.15D-01 DEPred=-1.13D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 4.0363D+00 1.7058D+00 Trust test= 1.01D+00 RLast= 5.69D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 A1 R1 0.15241 R2 -0.16513 0.71794 A1 -0.05677 -0.06420 0.20328 ITU= 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06872 0.23828 0.76662 RFO step: Lambda=-1.11314968D-01 EMin= 6.87221836D-02 Quartic linear search produced a step of 0.33870. Iteration 1 RMS(Cart)= 0.19308990 RMS(Int)= 0.11628171 Iteration 2 RMS(Cart)= 0.16929696 RMS(Int)= 0.01045109 Iteration 3 RMS(Cart)= 0.00806015 RMS(Int)= 0.00001788 Iteration 4 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14105 -0.11205 -0.10295 -0.07837 -0.18132 2.95973 R2 2.39735 0.23575 0.08963 0.19134 0.28097 2.67832 A1 1.73126 0.11515 -0.13585 0.51179 0.37595 2.10720 Item Value Threshold Converged? Maximum Force 0.235747 0.000450 NO RMS Force 0.164714 0.000300 NO Maximum Displacement 0.423590 0.001800 NO RMS Displacement 0.350003 0.001200 NO Predicted change in Energy=-7.913624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.191341 0.041790 0.000000 2 8 0 -1.584585 0.757275 0.000000 3 8 0 1.009503 0.794609 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.566220 0.000000 3 O 1.417308 2.594357 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 0.370214 0.000000 2 8 0 1.288476 -0.520223 0.000000 3 8 0 -1.288476 -0.220205 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5818659 9.3644192 8.0738063 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 53.5439718755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998075 0.000000 0.000000 -0.062018 Ang= -7.11 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=7.16D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.798184698679E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9893 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 -0.097993114 0.058607245 0.000000000 2 8 0.092806879 -0.054232676 0.000000000 3 8 0.005186236 -0.004374569 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.097993114 RMS 0.052321435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107331796 RMS 0.062779689 Search for a local minimum. Step number 8 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 7 8 DE= -7.33D-02 DEPred=-7.91D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 4.0363D+00 1.5094D+00 Trust test= 9.26D-01 RLast= 5.03D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 A1 R1 0.06293 R2 0.01935 0.82193 A1 0.00334 0.01662 0.24946 ITU= 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06239 0.24902 0.82291 RFO step: Lambda=-9.16264612D-02 EMin= 6.23943579D-02 Quartic linear search produced a step of 0.40397. Iteration 1 RMS(Cart)= 0.13316061 RMS(Int)= 0.36011167 Iteration 2 RMS(Cart)= 0.09492759 RMS(Int)= 0.24465156 Iteration 3 RMS(Cart)= 0.09129727 RMS(Int)= 0.12927678 Iteration 4 RMS(Cart)= 0.09107279 RMS(Int)= 0.01392089 Iteration 5 RMS(Cart)= 0.01079230 RMS(Int)= 0.00000683 Iteration 6 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95973 -0.10733 -0.07325 -0.74430 -0.81755 2.14218 R2 2.67832 0.00207 0.11350 -0.06707 0.04644 2.72476 A1 2.10720 0.01731 0.15187 0.01149 0.16336 2.27056 Item Value Threshold Converged? Maximum Force 0.107332 0.000450 NO RMS Force 0.062780 0.000300 NO Maximum Displacement 0.395899 0.001800 NO RMS Displacement 0.343580 0.001200 NO Predicted change in Energy=-6.647989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.352597 0.170087 0.000000 2 8 0 -1.375085 0.659525 0.000000 3 8 0 0.961259 0.764062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.133591 0.000000 3 O 1.441882 2.338681 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 0.280477 0.000000 2 8 0 1.114514 0.073382 0.000000 3 8 0 -1.114514 -0.634336 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.8624184 11.4196092 10.3618112 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 56.2173354377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982624 0.000000 0.000000 -0.185605 Ang= -21.39 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= 8 Cut=1.00D-07 Err=9.41D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.975941779418E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0012 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 0.455582759 -0.157285858 0.000000000 2 8 -0.454409783 0.183942603 0.000000000 3 8 -0.001172976 -0.026656746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.455582759 RMS 0.229329841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.489291515 RMS 0.285049225 Search for a local minimum. Step number 9 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 7 9 8 DE= 8.96D-02 DEPred=-6.65D-02 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.35D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 A1 R1 0.75182 R2 0.02773 0.80936 A1 0.10247 -0.00487 0.22306 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64659. Iteration 1 RMS(Cart)= 0.09451471 RMS(Int)= 0.18848232 Iteration 2 RMS(Cart)= 0.08896447 RMS(Int)= 0.07299310 Iteration 3 RMS(Cart)= 0.05760028 RMS(Int)= 0.00023884 Iteration 4 RMS(Cart)= 0.00029720 RMS(Int)= 0.00000005 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14218 0.48929 0.52862 0.00000 0.52862 2.67080 R2 2.72476 -0.01205 -0.03003 0.00000 -0.03003 2.69474 A1 2.27056 0.06487 -0.10563 0.00000 -0.10563 2.16494 Item Value Threshold Converged? Maximum Force 0.489292 0.000450 NO RMS Force 0.285049 0.000300 NO Maximum Displacement 0.256927 0.001800 NO RMS Displacement 0.222809 0.001200 NO Predicted change in Energy=-6.210555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.251285 0.087207 0.000000 2 8 0 -1.511044 0.727906 0.000000 3 8 0 0.995906 0.778561 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413326 0.000000 3 O 1.425993 2.507462 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 0.333028 0.000000 2 8 0 1.253658 -0.319529 0.000000 3 8 0 -1.253658 -0.346528 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.2511823 10.0505154 8.8080707 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 54.3567512725 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998487 0.000000 0.000000 -0.054983 Ang= -6.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991335 0.000000 0.000000 0.131356 Ang= 15.10 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= 12 Cut=1.00D-07 Err=2.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.972566056773E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.010697524 0.015576447 0.000000000 2 8 -0.010593536 -0.005013117 0.000000000 3 8 -0.000103988 -0.010563330 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015576447 RMS 0.008205769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024760315 RMS 0.015183859 Search for a local minimum. Step number 10 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 9 8 10 The second derivative matrix: R1 R2 A1 R1 0.41131 R2 0.01981 0.81056 A1 0.06948 -0.00513 0.22005 ITU= 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.19727 0.43310 0.81155 RFO step: Lambda=-2.79747426D-03 EMin= 1.97274761D-01 Quartic linear search produced a step of -0.01660. Iteration 1 RMS(Cart)= 0.08391380 RMS(Int)= 0.00345775 Iteration 2 RMS(Cart)= 0.00324665 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67080 0.00717 0.00480 -0.00751 -0.00271 2.66809 R2 2.69474 -0.00521 -0.00027 -0.00532 -0.00559 2.68914 A1 2.16494 0.02476 -0.00096 0.11332 0.11236 2.27730 Item Value Threshold Converged? Maximum Force 0.024760 0.000450 NO RMS Force 0.015184 0.000300 NO Maximum Displacement 0.091171 0.001800 NO RMS Displacement 0.082558 0.001200 NO Predicted change in Energy=-1.406198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.251582 0.135452 0.000000 2 8 0 -1.544314 0.703151 0.000000 3 8 0 1.029472 0.755070 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.411892 0.000000 3 O 1.423034 2.574310 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 0.296844 0.000000 2 8 0 1.287086 -0.283543 0.000000 3 8 0 -1.287086 -0.310145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.6793013 9.5353811 8.6189493 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 54.2362582136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000193 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=8.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.992389103143E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 16 0.009666789 0.010988586 0.000000000 2 8 -0.002677581 -0.003196174 0.000000000 3 8 -0.006989208 -0.007792412 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988586 RMS 0.006156762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010680464 RMS 0.008351234 Search for a local minimum. Step number 11 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 9 8 10 11 DE= -1.98D-03 DEPred=-1.41D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.0182D+00 3.3759D-01 Trust test= 1.41D+00 RLast= 1.13D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 A1 R1 0.41454 R2 0.02543 0.81812 A1 0.06469 0.08113 0.13091 ITU= 1 0 -1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.10909 0.42429 0.83018 RFO step: Lambda=-3.69062918D-04 EMin= 1.09090973D-01 Quartic linear search produced a step of 1.16233. Iteration 1 RMS(Cart)= 0.09943834 RMS(Int)= 0.00566292 Iteration 2 RMS(Cart)= 0.00566385 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66809 0.00117 -0.00315 -0.01505 -0.01820 2.64989 R2 2.68914 -0.00968 -0.00650 -0.01925 -0.02574 2.66340 A1 2.27730 0.01068 0.13060 0.01249 0.14309 2.42039 Item Value Threshold Converged? Maximum Force 0.010680 0.000450 NO RMS Force 0.008351 0.000300 NO Maximum Displacement 0.123023 0.001800 NO RMS Displacement 0.097309 0.001200 NO Predicted change in Energy=-5.318721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.251400 0.200553 0.000000 2 8 0 -1.572666 0.670222 0.000000 3 8 0 1.057643 0.722899 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.402260 0.000000 3 O 1.409410 2.630836 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 0.248023 0.000000 2 8 0 1.315379 -0.237890 0.000000 3 8 0 -1.315379 -0.258155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4520799 9.1301029 8.5242194 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 54.2310435361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001210 Ang= 0.14 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=9.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100109551402 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.006669246 0.001050863 0.000000000 2 8 -0.002394537 0.000753486 0.000000000 3 8 -0.004274709 -0.001804349 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669246 RMS 0.002856056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004639010 RMS 0.003048114 Search for a local minimum. Step number 12 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 8 10 11 12 DE= -8.71D-04 DEPred=-5.32D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.0182D+00 4.3957D-01 Trust test= 1.64D+00 RLast= 1.47D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 A1 R1 0.41974 R2 0.02987 0.80435 A1 0.04939 0.11326 0.09960 ITU= 1 1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.07614 0.42202 0.82553 RFO step: Lambda=-4.07342703D-05 EMin= 7.61355541D-02 Quartic linear search produced a step of 0.08609. Iteration 1 RMS(Cart)= 0.00781636 RMS(Int)= 0.00003169 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64989 0.00251 -0.00157 0.00676 0.00519 2.65508 R2 2.66340 -0.00464 -0.00222 -0.00529 -0.00751 2.65589 A1 2.42039 0.00024 0.01232 -0.00169 0.01063 2.43102 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.009167 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-2.396979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.249207 0.205404 0.000000 2 8 0 -1.575814 0.668180 0.000000 3 8 0 1.058598 0.720090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405008 0.000000 3 O 1.405438 2.634923 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 0.244411 0.000000 2 8 0 1.317462 -0.243792 0.000000 3 8 0 -1.317462 -0.245029 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.2682645 9.1018419 8.5158373 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 54.2286187934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003380 Ang= 0.39 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=8.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135349797 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000393994 0.000493245 0.000000000 2 8 0.000868614 -0.000150770 0.000000000 3 8 -0.001262609 -0.000342475 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262609 RMS 0.000566394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300315 RMS 0.000929702 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -2.58D-05 DEPred=-2.40D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 2.0182D+00 4.2036D-02 Trust test= 1.08D+00 RLast= 1.40D-02 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 A1 R1 0.52965 R2 0.02230 0.62784 A1 0.07485 0.11836 0.10585 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07002 0.52875 0.66457 RFO step: Lambda=-3.95656706D-06 EMin= 7.00222785D-02 Quartic linear search produced a step of 0.02415. Iteration 1 RMS(Cart)= 0.00146452 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65508 -0.00087 0.00013 -0.00164 -0.00151 2.65357 R2 2.65589 -0.00130 -0.00018 -0.00177 -0.00195 2.65394 A1 2.43102 -0.00038 0.00026 -0.00061 -0.00036 2.43066 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-1.992607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.249129 0.205462 0.000000 2 8 0 -1.574908 0.668185 0.000000 3 8 0 1.057614 0.720028 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404209 0.000000 3 O 1.404406 2.633033 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 0.244369 0.000000 2 8 0 1.316516 -0.244085 0.000000 3 8 0 -1.316516 -0.244652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3138676 9.1149173 8.5274717 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 54.2411496959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=1.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137586903 A.U. after 10 cycles NFock= 9 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 0.000185990 -0.000025211 0.000000000 2 8 0.000031620 0.000049494 0.000000000 3 8 -0.000217610 -0.000024283 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217610 RMS 0.000098105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211374 RMS 0.000150397 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -2.24D-06 DEPred=-1.99D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-03 DXNew= 2.0182D+00 7.4761D-03 Trust test= 1.12D+00 RLast= 2.49D-03 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 A1 R1 0.54794 R2 0.00598 0.54195 A1 0.04885 0.06416 0.08746 ITU= 1 1 1 1 Eigenvalues --- 0.07380 0.53918 0.56437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.24793380D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13911 -0.13911 Iteration 1 RMS(Cart)= 0.00117052 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65357 -0.00001 -0.00021 0.00034 0.00013 2.65370 R2 2.65394 -0.00021 -0.00027 0.00008 -0.00019 2.65375 A1 2.43066 -0.00015 -0.00005 -0.00161 -0.00166 2.42900 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-1.456799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4044 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 139.2666 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.249129 0.205462 0.000000 2 8 0 -1.574908 0.668185 0.000000 3 8 0 1.057614 0.720028 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404209 0.000000 3 O 1.404406 2.633033 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 0.244369 0.000000 2 8 0 1.316516 -0.244085 0.000000 3 8 0 -1.316516 -0.244652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3138676 9.1149173 8.5274717 ********************************************************************** 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 -- -1.19660 -1.12973 -0.74429 -0.56851 -0.55397 Alpha occ. eigenvalues -- -0.54774 -0.44867 -0.44783 -0.36029 Alpha virt. eigenvalues -- -0.02174 0.00726 0.10721 0.30033 0.30785 Alpha virt. eigenvalues -- 0.31087 0.32341 0.34869 Condensed to atoms (all electrons): 1 2 3 1 S 4.870932 0.000000 0.000000 2 O 0.000000 6.564483 0.000000 3 O 0.000000 0.000000 6.564586 Mulliken charges: 1 1 S 1.129068 2 O -0.564483 3 O -0.564586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129068 2 O -0.564483 3 O -0.564586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 1.9634 Z= 0.0000 Tot= 1.9634 N-N= 5.424114969589D+01 E-N=-8.904199207673D+01 KE=-7.645361424259D+00 Symmetry A' KE=-6.539428980180D+00 Symmetry A" KE=-1.105932444079D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|O2S1|KZ1015|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-0.2491292156,0.2054617452,0.|O,-1.5749082691,0.66818 46705,0.|O,1.0576140847,0.7200275343,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=-0.1001376|RMSD=5.437e-009|RMSF=9.810e-005|Dipole=0.0147951, -0.7723232,0.|PG=CS [SG(O2S1)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:05:40 2017. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\SO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.2491292156,0.2054617452,0. O,0,-1.5749082691,0.6681846705,0. O,0,1.0576140847,0.7200275343,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4044 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.2666 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 -0.249129 0.205462 0.000000 2 8 0 -1.574908 0.668185 0.000000 3 8 0 1.057614 0.720028 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404209 0.000000 3 O 1.404406 2.633033 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 0.244369 0.000000 2 8 0 1.316516 -0.244085 0.000000 3 8 0 -1.316516 -0.244652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3138676 9.1149173 8.5274717 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 54.2411496959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\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) = -0.100137586903 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=9.33D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.55D-04 Max=2.27D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.30D-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=4.90D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=3.80D-07 Max=1.22D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.09D-08 Max=2.78D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.27D-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 -- -1.19660 -1.12973 -0.74429 -0.56851 -0.55397 Alpha occ. eigenvalues -- -0.54774 -0.44867 -0.44783 -0.36029 Alpha virt. eigenvalues -- -0.02174 0.00726 0.10721 0.30033 0.30785 Alpha virt. eigenvalues -- 0.31087 0.32341 0.34869 Condensed to atoms (all electrons): 1 2 3 1 S 4.870932 0.000000 0.000000 2 O 0.000000 6.564483 0.000000 3 O 0.000000 0.000000 6.564586 Mulliken charges: 1 1 S 1.129068 2 O -0.564483 3 O -0.564586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129068 2 O -0.564483 3 O -0.564586 APT charges: 1 1 S 1.263381 2 O -0.631609 3 O -0.631772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263381 2 O -0.631609 3 O -0.631772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 1.9634 Z= 0.0000 Tot= 1.9634 N-N= 5.424114969589D+01 E-N=-8.904199207661D+01 KE=-7.645361423896D+00 Symmetry A' KE=-6.539428979861D+00 Symmetry A" KE=-1.105932444035D+00 Exact polarizability: 44.202 0.010 10.168 0.000 0.000 7.693 Approx polarizability: 50.736 0.011 8.633 0.000 0.000 6.319 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7151 -0.0012 -0.0010 0.0027 8.6183 11.2218 Low frequencies --- 223.7538 992.2463 1284.3717 Diagonal vibrational polarizability: 3.4280260 34.2922898 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 -- 223.7535 992.2463 1284.3717 Red. masses -- 20.3646 16.5812 20.8763 Frc consts -- 0.6007 9.6184 20.2901 IR Inten -- 62.9914 15.8505 210.1318 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 -- 13.63985 197.99864 211.63849 X 1.00000 -0.00023 0.00000 Y 0.00023 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.35006 0.43745 0.40925 Rotational constants (GHZ): 132.31387 9.11492 8.52747 Zero-point vibrational energy 14955.5 (Joules/Mol) 3.57446 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 321.93 1427.62 1847.92 (Kelvin) Zero-point correction= 0.005696 (Hartree/Particle) Thermal correction to Energy= 0.009103 Thermal correction to Enthalpy= 0.010047 Thermal correction to Gibbs Free Energy= -0.019133 Sum of electronic and zero-point Energies= -0.094441 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 Sum of electronic and thermal Free Energies= -0.119270 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.712 8.308 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.974 Vibrational 3.935 2.347 2.054 Vibration 1 0.649 1.805 1.929 Q Log10(Q) Ln(Q) Total Bot 0.631511D+09 8.800381 20.263626 Total V=0 0.263315D+12 11.420476 26.296617 Vib (Bot) 0.366998D-02 -2.435336 -5.607568 Vib (Bot) 1 0.882624D+00 -0.054224 -0.124855 Vib (V=0) 0.153024D+01 0.184759 0.425423 Vib (V=0) 1 0.151441D+01 0.180243 0.415025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.855814D+04 3.932380 9.054639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000185991 -0.000025215 0.000000000 2 8 0.000031619 0.000049495 0.000000000 3 8 -0.000217610 -0.000024280 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217610 RMS 0.000098105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211373 RMS 0.000150399 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 0.54139 R2 0.00988 0.54099 A1 0.05939 0.05936 0.07032 ITU= 0 Eigenvalues --- 0.05607 0.53131 0.56531 Angle between quadratic step and forces= 51.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00153755 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65357 -0.00001 0.00000 0.00022 0.00022 2.65379 R2 2.65394 -0.00021 0.00000 -0.00015 -0.00015 2.65379 A1 2.43066 -0.00015 0.00000 -0.00221 -0.00221 2.42845 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.001538 0.001200 NO Predicted change in Energy=-1.824827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|O2S1|KZ1015|14-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-0.2491292156,0.2054617452,0.|O,-1.5749082691,0. 6681846705,0.|O,1.0576140847,0.7200275343,0.||Version=EM64W-G09RevD.01 |State=1-A'|HF=-0.1001376|RMSD=9.870e-010|RMSF=9.811e-005|ZeroPoint=0. 0056963|Thermal=0.0091031|Dipole=0.0147951,-0.7723232,0.|DipoleDeriv=1 .8330127,0.014079,0.,0.0137935,1.1338909,0.,0.,0.,0.8232395,-0.9221713 ,0.0565848,0.,0.2250314,-0.5610795,0.,0.,0.,-0.4115749,-0.9108417,-0.0 706636,0.,-0.2388249,-0.5728113,0.,0.,0.,-0.4116618|Polar=44.1889416,0 .6722652,10.1811,0.,0.,7.6927579|HyperPolar=5.2389388,-89.9408464,-3.2 570071,-14.7607329,0.,0.,0.,-0.0419443,2.1559393,0.|PG=CS [SG(O2S1)]|N Imag=0||0.93358312,0.01605481,0.11060948,0.,0.,-0.00003130,-0.47311783 ,0.13122198,0.,0.49760188,0.16520113,-0.04914526,0.,-0.14782494,0.0537 8119,0.,0.,0.00005291,0.,0.,-0.00001990,-0.46046512,-0.14727679,0.,-0. 02448415,-0.01737615,0.,0.48494919,-0.18125592,-0.06146452,0.,0.016603 06,-0.00463579,0.,0.16465282,0.06610045,0.,0.,-0.00002164,0.,0.,-0.000 03299,0.,0.,0.00005465||-0.00018599,0.00002521,0.,-0.00003162,-0.00004 949,0.,0.00021761,0.00002428,0.|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:05:43 2017.