Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7776. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.ch k 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 -4.28793 -1.09907 0. O -4.50464 0.78947 0. O -4.00929 -3.45201 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9009 estimate D2E/DX2 ! ! R2 R(1,3) 2.3694 estimate D2E/DX2 ! ! A1 L(2,1,3,-3,-1) 179.7927 estimate D2E/DX2 ! ! A2 L(2,1,3,-1,-2) 180.0 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 -4.287926 -1.099071 0.000000 2 8 0 -4.504644 0.789474 0.000000 3 8 0 -4.009288 -3.452012 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.900939 0.000000 3 O 2.369382 4.270314 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.117127 0.000000 2 8 0 0.034780 2.017747 0.000000 3 8 0 -0.034780 -2.252000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):2183698.0598550 3.4446186 3.4446132 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 47.0016776424 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=1872476. 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=2.16D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.352298660178 A.U. after 27 cycles NFock= 26 Conv=0.45D-08 -V/T= 1.0551 ********************************************************************** 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 -- -0.97963 -0.88581 -0.84098 -0.53265 -0.45232 Alpha occ. eigenvalues -- -0.45232 -0.36619 -0.35496 -0.35495 Alpha virt. eigenvalues -- -0.16929 -0.16929 -0.05775 0.00932 0.04362 Alpha virt. eigenvalues -- 0.04362 0.05499 0.05499 Condensed to atoms (all electrons): 1 2 3 1 S 5.082651 0.000000 0.000000 2 O 0.000000 6.427010 0.000000 3 O 0.000000 0.000000 6.490340 Mulliken charges: 1 1 S 0.917349 2 O -0.427010 3 O -0.490340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.917349 2 O -0.427010 3 O -0.490340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0541 Y= 2.2885 Z= 0.0000 Tot= 2.2892 N-N= 4.700167764244D+01 E-N=-7.646213597727D+01 KE=-6.397011557819D+00 Symmetry A' KE=-5.579371872078D+00 Symmetry A" KE=-8.176396857416D-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 -0.007671005 0.061397065 0.000000000 2 8 0.023897537 -0.202721240 0.000000000 3 8 -0.016226532 0.141324174 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.202721240 RMS 0.085460361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204120032 RMS 0.124398178 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 A2 R1 0.19542 R2 0.00000 0.06717 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.06717 0.19542 RFO step: Lambda=-1.87977967D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.14142105 RMS(Int)= 0.00921179 Iteration 2 RMS(Cart)= 0.00876883 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.29D-18 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59225 -0.20412 0.00000 -0.20719 -0.20719 3.38507 R2 4.47748 -0.14225 0.00000 -0.21696 -0.21696 4.26052 A1 3.13797 0.00050 0.00000 0.00062 0.00062 3.13860 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.204120 0.000450 NO RMS Force 0.124398 0.000300 NO Maximum Displacement 0.212206 0.001800 NO RMS Displacement 0.149973 0.001200 NO Predicted change in Energy=-6.737852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.287182 -1.100721 0.000000 2 8 0 -4.492026 0.678829 0.000000 3 8 0 -4.022649 -3.339718 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.791300 0.000000 3 O 2.254570 4.045866 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 0.115827 0.000000 2 8 0 0.026128 1.906937 0.000000 3 8 0 -0.026128 -2.138591 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):3553431.4700618 3.8353532 3.8353490 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 47.8295392968 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001676 Ang= -0.19 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=1872476. 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=7.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276908029636 A.U. after 34 cycles NFock= 33 Conv=0.21D-08 -V/T= 1.0425 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 -0.003794426 0.032415037 0.000000000 2 8 0.023023042 -0.197279235 0.000000000 3 8 -0.019228616 0.164864199 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.197279235 RMS 0.086963743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.198615089 RMS 0.129419045 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= -7.54D-02 DEPred=-6.74D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.04593 R2 -0.01849 -0.09172 A1 -0.00003 0.00017 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09416 0.00230 0.04837 RFO step: Lambda=-2.83818705D-01 EMin=-9.41602774D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.14142211 RMS(Int)= 0.11533438 Iteration 2 RMS(Cart)= 0.10548330 RMS(Int)= 0.00582263 Iteration 3 RMS(Cart)= 0.00475415 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38507 -0.19862 0.00000 -0.29173 -0.29173 3.09334 R2 4.26052 -0.16598 0.00000 -0.41164 -0.41164 3.84887 A1 3.13860 0.00053 0.00000 0.00103 0.00103 3.13963 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.198615 0.000450 NO RMS Force 0.129419 0.000300 NO Maximum Displacement 0.369080 0.001800 NO RMS Displacement 0.249882 0.001200 NO Predicted change in Energy=-1.343037D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.283930 -1.121637 0.000000 2 8 0 -4.472095 0.504436 0.000000 3 8 0 -4.045832 -3.144409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.636924 0.000000 3 O 2.036737 3.673659 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 0.099957 0.000000 2 8 0 0.016384 1.736799 0.000000 3 8 0 -0.016384 -1.936714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):9998643.6419270 4.6548311 4.6548289 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 49.3442591822 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001986 Ang= -0.23 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=1872476. 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=1.28D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.147075516980 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 1.0218 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 0.003266464 -0.026902639 0.000000000 2 8 0.019597294 -0.168227685 0.000000000 3 8 -0.022863758 0.195130324 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.195130324 RMS 0.086933962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.196464227 RMS 0.129694492 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= -1.30D-01 DEPred=-1.34D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.67D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 A2 R1 -0.16504 R2 0.18802 -0.20731 A1 0.00073 -0.00076 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.37538 0.00230 0.00303 RFO step: Lambda=-3.80800234D-01 EMin=-3.75383850D-01 I= 1 Eig= -3.75D-01 Dot1= -2.02D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.02D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.35D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08164970 RMS(Int)= 0.15899691 Iteration 2 RMS(Cart)= 0.08162309 RMS(Int)= 0.02366506 Iteration 3 RMS(Cart)= 0.01932244 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09334 -0.16936 0.00000 0.39987 0.39987 3.49321 R2 3.84887 -0.19646 0.00000 -0.44733 -0.44733 3.40154 A1 3.13963 0.00043 0.00000 0.00008 0.00008 3.13970 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.196464 0.000450 NO RMS Force 0.129694 0.000300 NO Maximum Displacement 0.280484 0.001800 NO RMS Displacement 0.173746 0.001200 NO Predicted change in Energy=-8.772984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.266550 -1.270063 0.000000 2 8 0 -4.479259 0.566184 0.000000 3 8 0 -4.056048 -3.057731 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.848526 0.000000 3 O 1.800020 3.648544 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 -0.012157 0.000000 2 8 0 -0.129179 1.831850 0.000000 3 8 0 0.129179 -1.807536 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 4.7466557 4.7466536 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 49.3511482198 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999203 0.000000 0.000000 -0.039913 Ang= -4.57 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=1872476. 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=1.50D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.133443078014 A.U. after 16 cycles NFock= 15 Conv=0.15D-08 -V/T= 1.0198 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 -0.000145530 0.002602340 0.000000000 2 8 0.023379922 -0.200879393 0.000000000 3 8 -0.023234391 0.198277054 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.200879393 RMS 0.094727429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.202234438 RMS 0.142084671 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 The second derivative matrix: R1 R2 A1 A2 R1 0.09382 R2 0.01039 0.00220 A1 -0.00001 0.00002 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08164975 RMS(Int)= 0.45886821 Iteration 2 RMS(Cart)= 0.08164968 RMS(Int)= 0.31799383 Iteration 3 RMS(Cart)= 0.08164968 RMS(Int)= 0.17798909 Iteration 4 RMS(Cart)= 0.08159652 RMS(Int)= 0.04733013 Iteration 5 RMS(Cart)= 0.03864488 RMS(Int)= 0.00000017 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49321 -0.20223 0.79974 0.00000 0.79974 4.29295 R2 3.40154 -0.19963 -0.89466 0.00000 -0.89466 2.50688 A1 3.13970 0.00044 0.00015 0.00000 0.00015 3.13986 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.202234 0.000450 NO RMS Force 0.142085 0.000300 NO Maximum Displacement 0.560953 0.001800 NO RMS Displacement 0.347492 0.001200 NO Predicted change in Energy=-6.584002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.231727 -1.566906 0.000000 2 8 0 -4.493623 0.689676 0.000000 3 8 0 -4.076507 -2.884380 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 2.271730 0.000000 3 O 1.326586 3.598314 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 -0.236287 0.000000 2 8 0 -0.005529 2.035436 0.000000 3 8 0 0.005529 -1.562862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 4.7178301 4.7178287 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 50.2200162855 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 0.000000 0.000000 0.033833 Ang= 3.88 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=1872476. 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=9.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.183247158019 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0260 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 -0.027508379 0.234707335 0.000000000 2 8 0.020152549 -0.173131749 0.000000000 3 8 0.007355830 -0.061575587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.234707335 RMS 0.100039233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174300045 RMS 0.092501700 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 The second derivative matrix: R1 R2 A1 A2 R1 0.00537 R2 0.03602 0.32466 A1 -0.00001 -0.00031 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71369. Iteration 1 RMS(Cart)= 0.08164972 RMS(Int)= 0.28712065 Iteration 2 RMS(Cart)= 0.08164968 RMS(Int)= 0.14666742 Iteration 3 RMS(Cart)= 0.07638433 RMS(Int)= 0.01925327 Iteration 4 RMS(Cart)= 0.01572023 RMS(Int)= 0.00000005 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.90D-26 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29295 -0.17430 -0.57076 0.00000 -0.57076 3.72218 R2 2.50688 0.06201 0.63851 0.00000 0.63851 3.14539 A1 3.13986 0.00017 -0.00011 0.00000 -0.00011 3.13975 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.174300 0.000450 NO RMS Force 0.092502 0.000300 NO Maximum Displacement 0.400343 0.001800 NO RMS Displacement 0.248000 0.001200 NO Predicted change in Energy=-3.535032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.256587 -1.355054 0.000000 2 8 0 -4.483378 0.601541 0.000000 3 8 0 -4.061891 -3.008097 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.969695 0.000000 3 O 1.664469 3.634163 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 -0.076311 0.000000 2 8 0 -0.019804 1.893284 0.000000 3 8 0 0.019804 -1.740662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 4.7679089 4.7679069 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 49.4770462584 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.000000 0.000000 0.029965 Ang= 3.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003870 Ang= -0.44 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=1872476. 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= 3 Cut=1.00D-07 Err=2.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.130922633414 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0194 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 -0.002567880 0.023148893 0.000000000 2 8 0.023215380 -0.199439831 0.000000000 3 8 -0.020647500 0.176290938 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.199439831 RMS 0.089667583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200785534 RMS 0.133995806 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 4 6 The second derivative matrix: R1 R2 A1 A2 R1 0.00208 R2 0.00751 0.09314 A1 0.00002 -0.00006 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00230 0.09376 RFO step: Lambda=-2.48534000D-01 EMin= 1.46239861D-03 Quartic linear search produced a step of -0.06815. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.14142330 RMS(Int)= 0.29075348 Iteration 2 RMS(Cart)= 0.14142138 RMS(Int)= 0.16552520 Iteration 3 RMS(Cart)= 0.09173915 RMS(Int)= 0.06411207 Iteration 4 RMS(Cart)= 0.05234729 RMS(Int)= 0.00000008 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72218 -0.20079 -0.01560 -0.71262 -0.72822 2.99396 R2 3.14539 -0.17750 0.01746 -0.46062 -0.44316 2.70223 A1 3.13975 0.00042 0.00000 0.00132 0.00132 3.14106 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.200786 0.000450 NO RMS Force 0.133996 0.000300 NO Maximum Displacement 0.629017 0.001800 NO RMS Displacement 0.418216 0.001200 NO Predicted change in Energy=-2.127546D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.261581 -1.305013 0.000000 2 8 0 -4.444911 0.268680 0.000000 3 8 0 -4.095365 -2.725276 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.584336 0.000000 3 O 1.429956 3.014292 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 -0.038595 0.000000 2 8 0 -0.007744 1.545721 0.000000 3 8 0 0.007744 -1.468531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 6.9458530 6.9458527 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 52.6406435348 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002874 Ang= 0.33 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=1872476. 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= 3 Cut=1.00D-07 Err=7.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.618086327396E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9916 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 -0.010833116 0.092964336 0.000000000 2 8 0.016772991 -0.143854773 0.000000000 3 8 -0.005939874 0.050890437 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.143854773 RMS 0.059963296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.144828749 RMS 0.076812231 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= -1.93D-01 DEPred=-2.13D-01 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 1.4270D+00 2.5574D+00 Trust test= 9.06D-01 RLast= 8.52D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 A1 A2 R1 0.03349 R2 0.07123 0.16785 A1 -0.00009 -0.00030 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00275 0.19859 RFO step: Lambda=-5.61628613D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.44713. Iteration 1 RMS(Cart)= 0.08165143 RMS(Int)= 0.46015890 Iteration 2 RMS(Cart)= 0.07076987 RMS(Int)= 0.35703308 Iteration 3 RMS(Cart)= 0.08164966 RMS(Int)= 0.25703308 Iteration 4 RMS(Cart)= 0.08164966 RMS(Int)= 0.15703308 Iteration 5 RMS(Cart)= 0.08164966 RMS(Int)= 0.05703308 Iteration 6 RMS(Cart)= 0.04656731 RMS(Int)= 0.00000012 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99396 -0.14483 -0.32561 -0.78846 -1.11407 1.87989 R2 2.70223 -0.05124 -0.19815 0.50524 0.30709 3.00931 A1 3.14106 0.00022 0.00059 0.00034 0.00093 3.14199 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.144829 0.000450 NO RMS Force 0.076812 0.000300 NO Maximum Displacement 0.636070 0.001800 NO RMS Displacement 0.406885 0.001200 NO Predicted change in Energy=-1.412885D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.290222 -1.055974 0.000000 2 8 0 -4.405810 -0.067914 0.000000 3 8 0 -4.105825 -2.637722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 0.994797 0.000000 3 O 1.592461 2.587258 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.149416 0.000000 2 8 0 -0.001065 1.144213 0.000000 3 8 0 0.001065 -1.443044 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 9.1950339 9.1950337 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 56.0355508651 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 -0.002998 0.999996 0.000000 Ang=-180.00 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=1872476. 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=5.72D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.185263018903 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0225 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 0.127599704 -1.091505760 0.000000000 2 8 -0.110960522 0.948670333 0.000000000 3 8 -0.016639183 0.142835427 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.091505760 RMS 0.487696737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.955134768 RMS 0.482950026 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 8 7 DE= 2.47D-01 DEPred=-1.41D-01 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.16D+00 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.97092 R2 -0.05959 0.08527 A1 -0.00108 -0.00017 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= -1 1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64158. Iteration 1 RMS(Cart)= 0.08104933 RMS(Int)= 0.25738333 Iteration 2 RMS(Cart)= 0.08164964 RMS(Int)= 0.15738333 Iteration 3 RMS(Cart)= 0.08164966 RMS(Int)= 0.05738333 Iteration 4 RMS(Cart)= 0.04685329 RMS(Int)= 0.00000007 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87989 0.95513 0.71477 0.00000 0.71477 2.59466 R2 3.00931 -0.14380 -0.19702 0.00000 -0.19702 2.81229 A1 3.14199 -0.00093 -0.00060 0.00000 -0.00060 3.14140 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.955135 0.000450 NO RMS Force 0.482950 0.000300 NO Maximum Displacement 0.408100 0.001800 NO RMS Displacement 0.261051 0.001200 NO Predicted change in Energy=-2.058971D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.271828 -1.215751 0.000000 2 8 0 -4.430862 0.148043 0.000000 3 8 0 -4.099167 -2.693902 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.373036 0.000000 3 O 1.488200 2.861236 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.028791 0.000000 2 8 0 0.003453 1.401823 0.000000 3 8 0 -0.003453 -1.459405 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 7.7126973 7.7126973 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 53.5778558091 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003780 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000791 1.000000 0.000000 Ang= 180.00 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=1872476. 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=8.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.862939613329E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9886 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011199312 -0.095946975 0.000000000 2 8 -0.000529204 0.004570504 0.000000000 3 8 -0.010670108 0.091376471 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.095946975 RMS 0.044492105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091997322 RMS 0.046056157 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 The second derivative matrix: R1 R2 A1 A2 R1 0.35402 R2 -0.07332 0.10434 A1 -0.00050 -0.00014 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08440 0.37396 RFO step: Lambda=-5.49659609D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13601. Iteration 1 RMS(Cart)= 0.11149995 RMS(Int)= 0.21039732 Iteration 2 RMS(Cart)= 0.08164966 RMS(Int)= 0.11039732 Iteration 3 RMS(Cart)= 0.08164966 RMS(Int)= 0.01039732 Iteration 4 RMS(Cart)= 0.00848937 RMS(Int)= 0.00000000 SLEqS3 Cycle: 91 Max:0.293633E-14 RMS:0.130157E-14 Conv:0.149255E-14 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59466 0.00460 0.05431 -0.16548 -0.11117 2.48349 R2 2.81229 -0.09200 -0.01497 -0.60582 -0.62079 2.19150 A1 3.14140 0.00004 -0.00005 0.00032 0.00027 3.14167 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.091997 0.000450 NO RMS Force 0.046056 0.000300 NO Maximum Displacement 0.447867 0.001800 NO RMS Displacement 0.278914 0.001200 NO Predicted change in Energy=-3.936757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.261283 -1.305024 0.000000 2 8 0 -4.413686 0.000315 0.000000 3 8 0 -4.126887 -2.456901 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.314206 0.000000 3 O 1.159690 2.473897 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O2S1)] New FWG=C*V [C*(O1S1O1)] Largest Abelian subgroup C2V NOp 4 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 0.000000 0.038629 2 8 0 0.000000 0.000000 -1.275577 3 8 0 0.000000 0.000000 1.198319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.3051934 10.3051934 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 56.3683649062 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707105 -0.001709 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 9 J= 1 Cut=1.00D-07 Err=9.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.280863709040E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9966 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 -0.030713329 0.263140946 0.000000000 2 8 -0.010153822 0.086994354 0.000000000 3 8 0.040867151 -0.350135300 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.350135300 RMS 0.149860096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.352512202 RMS 0.181614957 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 7 10 9 DE= 5.82D-02 DEPred=-3.94D-02 R=-1.48D+00 Trust test=-1.48D+00 RLast= 6.31D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.37706 R2 0.06615 0.70419 A1 -0.00054 0.00004 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67862. Iteration 1 RMS(Cart)= 0.10064829 RMS(Int)= 0.11064321 Iteration 2 RMS(Cart)= 0.08164964 RMS(Int)= 0.01064323 Iteration 3 RMS(Cart)= 0.00869016 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48349 0.08758 0.07544 0.00000 0.07544 2.55893 R2 2.19150 0.35251 0.42129 0.00000 0.42129 2.61278 A1 3.14159 0.00000 -0.00013 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.352512 0.000450 NO RMS Force 0.181615 0.000300 NO Maximum Displacement 0.303942 0.001800 NO RMS Displacement 0.189278 0.001200 NO Predicted change in Energy=-3.124285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.268379 -1.244434 0.000000 2 8 0 -4.425365 0.100564 0.000000 3 8 0 -4.108090 -2.617737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.354129 0.000000 3 O 1.382625 2.736755 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.007124 2 8 0 0.000000 0.000000 -1.361253 3 8 0 0.000000 0.000000 1.375501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4366488 8.4366488 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3894406928 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707105 -0.001706 0.000000 Ang= 90.00 deg. 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 (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Virtual (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 9 J= 6 Cut=1.00D-07 Err=1.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.958277505280E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9876 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 0.003508688 -0.030061201 0.000000000 2 8 -0.003172864 0.027183976 0.000000000 3 8 -0.000335824 0.002877225 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030061201 RMS 0.013635792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027368515 RMS 0.013760694 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 7 10 9 11 The second derivative matrix: R1 R2 A1 A2 R1 0.42316 R2 0.03834 0.43974 A1 -0.00059 -0.00007 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 -1 0 -1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.39222 0.47067 RFO step: Lambda=-1.82327421D-03 EMin= 2.29999474D-03 Quartic linear search produced a step of -0.01779. Iteration 1 RMS(Cart)= 0.02497330 RMS(Int)= 0.00005036 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.00D-03 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.02737 0.00064 0.06481 0.06542 2.62435 R2 2.61278 -0.00290 0.00355 -0.01654 -0.01302 2.59977 A1 3.14159 0.00000 0.00000 0.00919 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027369 0.000450 NO RMS Force 0.013761 0.000300 NO Maximum Displacement 0.039009 0.001800 NO RMS Displacement 0.024486 0.001200 NO Predicted change in Energy=-9.180430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.266775 -1.258176 0.000000 2 8 0 -4.427774 0.121207 0.000000 3 8 0 -4.107284 -2.624638 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.388747 0.000000 3 O 1.375738 2.764485 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.003252 2 8 0 0.000000 0.000000 -1.385495 3 8 0 0.000000 0.000000 1.378990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.2686005 8.2686005 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.1998558401 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.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 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 9 J= 6 Cut=1.00D-07 Err=2.04D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.963799043092E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9875 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 -0.001520220 0.013024711 0.000000000 2 8 0.001110307 -0.009512717 0.000000000 3 8 0.000409914 -0.003511994 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013024711 RMS 0.005539564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009577294 RMS 0.005104574 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 7 10 9 11 12 DE= -5.52D-04 DEPred=-9.18D-04 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 6.0000D-01 2.0010D-01 Trust test= 6.01D-01 RLast= 6.67D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.56254 R2 -0.01119 0.43799 A1 -0.00007 -0.00034 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 -1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.43699 0.56354 RFO step: Lambda=-7.83230549D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.28132. Iteration 1 RMS(Cart)= 0.00627304 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.59D-04 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62435 -0.00958 -0.01840 0.00073 -0.01768 2.60667 R2 2.59977 0.00354 0.00366 0.00417 0.00783 2.60760 A1 3.14159 0.00000 0.00000 0.00064 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009577 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 0.009114 0.001800 NO RMS Displacement 0.006264 0.001200 NO Predicted change in Energy=-9.411724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.267297 -1.253707 0.000000 2 8 0 -4.427211 0.116384 0.000000 3 8 0 -4.107326 -2.624284 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379392 0.000000 3 O 1.379880 2.759273 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 -0.000122 2 8 0 0.000000 0.000000 -1.379514 3 8 0 0.000000 0.000000 1.379758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.2999608 8.2999608 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2349028913 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.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 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 9 J= 6 Cut=1.00D-07 Err=6.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964774197273E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9875 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 0.000057627 -0.000493727 0.000000000 2 8 0.000012246 -0.000104919 0.000000000 3 8 -0.000069873 0.000598647 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598647 RMS 0.000262785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000602711 RMS 0.000305949 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 9 11 12 13 DE= -9.75D-05 DEPred=-9.41D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 6.0000D-01 5.8001D-02 Trust test= 1.04D+00 RLast= 1.93D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.52527 R2 -0.02375 0.47505 A1 -0.00007 -0.00015 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.46560 0.53472 RFO step: Lambda=-7.59176393D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01408. Iteration 1 RMS(Cart)= 0.00058558 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.82D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60667 -0.00011 0.00025 -0.00051 -0.00026 2.60641 R2 2.60760 -0.00060 -0.00011 -0.00117 -0.00128 2.60632 A1 3.14159 0.00000 0.00000 -0.00009 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.999208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.267276 -1.253886 0.000000 2 8 0 -4.427174 0.116068 0.000000 3 8 0 -4.107383 -2.623789 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379253 0.000000 3 O 1.379203 2.758456 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.000013 2 8 0 0.000000 0.000000 -1.379241 3 8 0 0.000000 0.000000 1.379216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.3048741 8.3048741 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2404341098 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.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 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 9 J= 1 Cut=1.00D-07 Err=3.77D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964777460148E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9875 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 -0.000005946 0.000050945 0.000000000 2 8 -0.000006123 0.000052460 0.000000000 3 8 0.000012069 -0.000103405 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103405 RMS 0.000042503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104107 RMS 0.000058369 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 9 11 12 13 14 DE= -3.26D-07 DEPred=-4.00D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.31D-03 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.53971 R2 0.01316 0.54940 A1 -0.00003 0.00001 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 0 -1 Eigenvalues --- 0.00230 0.00230 0.53053 0.55858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.81933816D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84454 0.15546 Iteration 1 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60641 0.00005 0.00004 0.00005 0.00009 2.60650 R2 2.60632 0.00010 0.00020 -0.00001 0.00019 2.60650 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.221095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3792 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.267276 -1.253886 0.000000 2 8 0 -4.427174 0.116068 0.000000 3 8 0 -4.107383 -2.623789 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379253 0.000000 3 O 1.379203 2.758456 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.000013 2 8 0 0.000000 0.000000 -1.379241 3 8 0 0.000000 0.000000 1.379216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.3048741 8.3048741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) The electronic state is 1-SG. Alpha occ. eigenvalues -- -1.17438 -1.15102 -0.73288 -0.56709 -0.56709 Alpha occ. eigenvalues -- -0.53167 -0.44144 -0.44144 -0.34679 Alpha virt. eigenvalues -- -0.00674 -0.00674 0.15690 0.36504 0.36575 Alpha virt. eigenvalues -- 0.36575 0.39429 0.39429 Condensed to atoms (all electrons): 1 2 3 1 S 4.964418 0.000000 0.000000 2 O 0.000000 6.517806 0.000000 3 O 0.000000 0.000000 6.517776 Mulliken charges: 1 1 S 1.035582 2 O -0.517806 3 O -0.517776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.035582 2 O -0.517806 3 O -0.517776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0003 Tot= 0.0003 N-N= 5.424043410979D+01 E-N=-8.905305520699D+01 KE=-7.713150228710D+00 Symmetry A1 KE=-5.458525591176D+00 Symmetry A2 KE=-9.785115268169D-32 Symmetry B1 KE=-1.127312318766D+00 Symmetry B2 KE=-1.127312318768D+00 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|O2S1|ZH3615|17-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-4.2672759247,-1.253885695,0.|O,-4.427174368,0.116067 6444,0.|O,-4.1073833137,-2.6237890654,0.||Version=EM64W-G09RevD.01|Sta te=1-SG|HF=-0.0964777|RMSD=3.539e-009|RMSF=4.250e-005|Dipole=0.0000117 ,-0.0001006,0.|PG=C*V [C*(O1S1O1)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:07:57 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-4.2672759247,-1.253885695,0. O,0,-4.427174368,0.1160676444,0. O,0,-4.1073833137,-2.6237890654,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3792 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-1,-2) 180.0 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 -4.267276 -1.253886 0.000000 2 8 0 -4.427174 0.116068 0.000000 3 8 0 -4.107383 -2.623789 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379253 0.000000 3 O 1.379203 2.758456 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.000013 2 8 0 0.000000 0.000000 -1.379241 3 8 0 0.000000 0.000000 1.379216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.3048741 8.3048741 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2404341098 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= 2.00D+00 NBF= 8 1 4 4 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\right1.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 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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) = -0.964777460149E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-09 -V/T= 0.9875 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=1855126. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.48D-01 Max=3.47D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.68D-01 Max=1.04D+00 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.86D-02 Max=1.37D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=1.48D-03 Max=7.28D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=1.86D-04 Max=1.00D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=2.47D-05 Max=6.28D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 8 RMS=2.21D-06 Max=1.14D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 8 RMS=1.16D-07 Max=6.15D-07 NDo= 12 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=5.72D-08 NDo= 12 LinEq1: Iter= 9 NonCon= 0 RMS=1.22D-09 Max=4.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 18.46 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 (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) The electronic state is 1-SG. Alpha occ. eigenvalues -- -1.17438 -1.15102 -0.73288 -0.56709 -0.56709 Alpha occ. eigenvalues -- -0.53167 -0.44144 -0.44144 -0.34679 Alpha virt. eigenvalues -- -0.00674 -0.00674 0.15690 0.36504 0.36575 Alpha virt. eigenvalues -- 0.36575 0.39429 0.39429 Condensed to atoms (all electrons): 1 2 3 1 S 4.964418 0.000000 0.000000 2 O 0.000000 6.517806 0.000000 3 O 0.000000 0.000000 6.517776 Mulliken charges: 1 1 S 1.035582 2 O -0.517806 3 O -0.517776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.035582 2 O -0.517806 3 O -0.517776 APT charges: 1 1 S 1.328151 2 O -0.664100 3 O -0.664051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.328151 2 O -0.664100 3 O -0.664051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0003 Tot= 0.0003 N-N= 5.424043410979D+01 E-N=-8.905305520628D+01 KE=-7.713150228743D+00 Symmetry A1 KE=-5.458525591139D+00 Symmetry A2 KE=-2.286855222239D-32 Symmetry B1 KE=-1.127312318801D+00 Symmetry B2 KE=-1.127312318803D+00 Exact polarizability: 5.252 0.000 5.313 0.000 0.000 44.817 Approx polarizability: 4.628 0.000 4.628 0.000 0.000 55.269 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 --- -165.9672 -165.9672 -7.0376 -7.0376 0.0000 0.0016 Low frequencies --- 0.0016 963.1426 1335.3029 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 58.8388349 43.9608819 4.1803698 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 PI PI SG Frequencies -- -165.9671 -165.9671 963.1426 Red. masses -- 21.3246 21.3246 15.9949 Frc consts -- 0.3461 0.3461 8.7420 IR Inten -- 44.9964 60.2248 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.58 0.00 0.58 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.58 0.00 -0.58 0.00 0.00 0.00 0.00 0.71 3 8 0.00 -0.58 0.00 -0.58 0.00 0.00 0.00 0.00 -0.71 4 SG Frequencies -- 1335.3029 Red. masses -- 21.3246 Frc consts -- 22.4022 IR Inten -- 276.9754 Atom AN X Y Z 1 16 0.00 0.00 0.58 2 8 0.00 0.00 -0.58 3 8 0.00 0.00 -0.58 ------------------- - 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 -- 0.00000 217.31109 217.31109 X 0.00000 0.99990 -0.01435 Y 0.00000 0.01435 0.99990 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.39857 Rotational constant (GHZ): 8.304874 2 imaginary frequencies ignored. Zero-point vibrational energy 13747.8 (Joules/Mol) 3.28579 (Kcal/Mol) Vibrational temperatures: 1385.75 1921.20 (Kelvin) Zero-point correction= 0.005236 (Hartree/Particle) Thermal correction to Energy= 0.007649 Thermal correction to Enthalpy= 0.008593 Thermal correction to Gibbs Free Energy= -0.016900 Sum of electronic and zero-point Energies= -0.091242 Sum of electronic and thermal Energies= -0.088829 Sum of electronic and thermal Enthalpies= -0.087885 Sum of electronic and thermal Free Energies= -0.113378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.800 5.519 53.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.592 1.987 15.137 Vibrational 3.319 0.551 0.132 Q Log10(Q) Ln(Q) Total Bot 0.593799D+08 7.773640 17.899467 Total V=0 0.152104D+11 10.182140 23.445243 Vib (Bot) 0.394796D-02 -2.403627 -5.534556 Vib (V=0) 0.101128D+01 0.004873 0.011220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.748048D+03 2.873930 6.617467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005946 0.000050943 0.000000000 2 8 -0.000006123 0.000052461 0.000000000 3 8 0.000012069 -0.000103404 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103404 RMS 0.000042503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104106 RMS 0.000058369 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 A2 R1 0.55045 R2 0.01101 0.55055 A1 0.00000 0.00000 -0.02821 A2 0.00000 0.00000 0.00000 -0.02783 ITU= 0 Eigenvalues --- -0.02821 -0.02783 0.53949 0.56151 Eigenvalue 1 is -2.82D-02 should be greater than 0.000000 Eigenvector: A1 A2 R1 R2 1 1.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -2.78D-02 should be greater than 0.000000 Eigenvector: A2 A1 R2 R1 1 -1.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 0.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60641 0.00005 0.00000 0.00009 0.00009 2.60650 R2 2.60632 0.00010 0.00000 0.00019 0.00019 2.60650 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.218214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3792 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|O2S1|ZH3615|17-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-4.2672759247,-1.253885695,0.|O,-4.427174368,0.1 160676444,0.|O,-4.1073833137,-2.6237890654,0.||Version=EM64W-G09RevD.0 1|State=1-SG|HF=-0.0964777|RMSD=1.275e-010|RMSF=4.250e-005|ZeroPoint=0 .0052362|Thermal=0.0076489|Dipole=0.0000117,-0.0001006,0.|DipoleDeriv= 1.0074012,-0.1311972,-0.0154175,-0.1311972,2.1161392,-0.0017995,-0.015 4175,-0.0017995,0.8609117,-0.5037182,0.0656005,0.0077081,0.0656005,-1. 058103,0.0008997,0.0077081,0.0008997,-0.4304788,-0.5036829,0.0655968,0 .0077094,0.0655968,-1.0580363,0.0008998,0.0077094,0.0008998,-0.4304331 |Polar=5.7845396,-4.5557914,44.2852059,0.0069808,0.0008148,5.312191|Hy perPolar=0.0002503,-0.0008668,0.0020286,-0.0186575,0.0000002,-0.000001 ,-0.0000002,0.0000755,-0.000647,0.|PG=C*V [C*(O1S1O1)]|NImag=2||-0.001 94280,-0.12616303,1.06425197,0.,0.,-0.01666831,0.00096232,0.06307448,0 .,0.00328191,0.06307448,-0.53207563,0.,-0.06386402,0.54299220,0.,0.,0. 00832426,0.,0.,-0.00417218,0.00098067,0.06308857,0.,-0.00424434,0.0007 8953,0.,0.00326357,0.06308857,-0.53217633,0.,0.00078953,-0.01091658,0. ,-0.06387811,0.54309291,0.,0.,0.00834426,0.,0.,-0.00415218,0.,0.,-0.00 419217||0.00000595,-0.00005094,0.,0.00000612,-0.00005246,0.,-0.0000120 7,0.00010340,0.|||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 18:08:03 2017.