Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4208. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.24509 O 0. -1.316 -0.24509 O 0. 1.316 -0.24509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 estimate D2E/DX2 ! ! R2 R(1,3) 1.4043 estimate D2E/DX2 ! ! A1 A(2,1,3) 139.142 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 -1.315999 -0.245087 3 8 0 0.000000 1.315999 -0.245087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404323 0.000000 3 O 1.404323 2.631998 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5392358 9.1220858 8.5305057 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.3334797137 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.36D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.557905705 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.07682 -19.21852 -19.21851 -8.11609 -6.08054 Alpha occ. eigenvalues -- -6.07921 -6.07423 -1.16871 -1.08861 -0.62859 Alpha occ. eigenvalues -- -0.50732 -0.50544 -0.50225 -0.39332 -0.38735 Alpha occ. eigenvalues -- -0.30280 Alpha virt. eigenvalues -- -0.10774 0.00247 0.15025 0.25999 0.28834 Alpha virt. eigenvalues -- 0.31049 0.47806 0.65599 0.65803 0.68875 Alpha virt. eigenvalues -- 0.75845 0.77391 0.89248 0.91424 0.95282 Alpha virt. eigenvalues -- 1.00051 1.07985 1.20533 1.28182 1.30950 Alpha virt. eigenvalues -- 1.71486 1.71645 1.74517 1.76499 1.93148 Alpha virt. eigenvalues -- 2.03913 2.14703 2.16081 2.73102 2.78050 Alpha virt. eigenvalues -- 3.58093 3.69887 3.91246 Condensed to atoms (all electrons): 1 2 3 1 S 14.932705 0.183705 0.183705 2 O 0.183705 8.168078 -0.001840 3 O 0.183705 -0.001840 8.168078 Mulliken charges: 1 1 S 0.699886 2 O -0.349943 3 O -0.349943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.699886 2 O -0.349943 3 O -0.349943 Electronic spatial extent (au): = 157.6653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5357 Tot= 0.5357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6865 YY= -26.5490 ZZ= -22.5020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5593 YY= -3.3032 ZZ= 0.7438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4857 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4044 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4949 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.3980 YYYY= -136.2225 ZZZZ= -29.8627 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.3827 XXZZ= -7.9586 YYZZ= -27.1434 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.093334797137D+02 E-N=-1.518619406300D+03 KE= 5.462410008797D+02 Symmetry A1 KE= 3.932728659797D+02 Symmetry A2 KE= 4.565287038575D+00 Symmetry B1 KE= 3.910313698166D+01 Symmetry B2 KE= 1.092997108798D+02 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 0.000000000 0.000000000 0.141440858 2 8 0.000000000 -0.064911225 -0.070720429 3 8 0.000000000 0.064911225 -0.070720429 ------------------------------------------------------------------- Cartesian Forces: Max 0.141440858 RMS 0.065349665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115746140 RMS 0.096647544 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.19607 R2 0.00000 1.19607 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.19607 1.19607 RFO step: Lambda=-5.55335372D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.12848649 RMS(Int)= 0.05767065 Iteration 2 RMS(Cart)= 0.07829422 RMS(Int)= 0.00270993 Iteration 3 RMS(Cart)= 0.00238140 RMS(Int)= 0.00000024 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.08551 0.00000 0.05243 0.05243 2.70621 R2 2.65379 0.08551 0.00000 0.05243 0.05243 2.70621 A1 2.42849 -0.11575 0.00000 -0.29069 -0.29069 2.13779 Item Value Threshold Converged? Maximum Force 0.115746 0.000450 NO RMS Force 0.096648 0.000300 NO Maximum Displacement 0.250429 0.001800 NO RMS Displacement 0.200214 0.001200 NO Predicted change in Energy=-2.876274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.377608 2 8 0 0.000000 -1.255450 -0.311348 3 8 0 0.000000 1.255450 -0.311348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.432067 0.000000 3 O 1.432067 2.510900 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.344478 2 8 0 0.000000 1.255450 -0.344478 3 8 0 0.000000 -1.255450 -0.344478 --------------------------------------------------------------------- Rotational constants (GHZ): 66.5844529 10.0232044 8.7117868 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.0852474451 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.35D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.584597165 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0046 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 0.000000000 0.000000000 0.051472754 2 8 0.000000000 -0.031706681 -0.025736377 3 8 0.000000000 0.031706681 -0.025736377 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472754 RMS 0.025787150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040177867 RMS 0.034735681 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= -2.67D-02 DEPred=-2.88D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.28D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.11707 R2 -0.07900 1.11707 A1 0.03126 0.03126 0.34141 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.33862 1.04086 1.19607 RFO step: Lambda=-1.60171076D-03 EMin= 3.38615558D-01 Quartic linear search produced a step of 0.27822. Iteration 1 RMS(Cart)= 0.04072033 RMS(Int)= 0.00095990 Iteration 2 RMS(Cart)= 0.00133962 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.11D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70621 0.04018 0.01459 0.02530 0.03989 2.74610 R2 2.70621 0.04018 0.01459 0.02530 0.03989 2.74610 A1 2.13779 -0.01978 -0.08088 0.02384 -0.05704 2.08075 Item Value Threshold Converged? Maximum Force 0.040178 0.000450 NO RMS Force 0.034736 0.000300 NO Maximum Displacement 0.058203 0.001800 NO RMS Displacement 0.041265 0.001200 NO Predicted change in Energy=-2.268620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.408408 2 8 0 0.000000 -1.253501 -0.326748 3 8 0 0.000000 1.253501 -0.326748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.453176 0.000000 3 O 1.453176 2.507003 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.367578 2 8 0 0.000000 1.253501 -0.367578 3 8 0 0.000000 -1.253501 -0.367578 --------------------------------------------------------------------- Rotational constants (GHZ): 58.4786579 10.0543873 8.5793222 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.7320760654 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.38D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.587239254 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0048 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 0.000000000 0.000000000 0.012814319 2 8 0.000000000 -0.010999179 -0.006407159 3 8 0.000000000 0.010999179 -0.006407159 ------------------------------------------------------------------- Cartesian Forces: Max 0.012814319 RMS 0.007365641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012729188 RMS 0.010393510 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-03 DEPred=-2.27D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 8.4853D-01 2.4068D-01 Trust test= 1.16D+00 RLast= 8.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.97146 R2 -0.22460 0.97146 A1 0.04109 0.04109 0.40603 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.39639 0.75649 1.19607 RFO step: Lambda=-1.22230532D-04 EMin= 3.96394204D-01 Quartic linear search produced a step of 0.32649. Iteration 1 RMS(Cart)= 0.01208175 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74610 0.01273 0.01302 0.00492 0.01795 2.76405 R2 2.74610 0.01273 0.01302 0.00492 0.01795 2.76405 A1 2.08075 0.00010 -0.01862 0.01359 -0.00503 2.07572 Item Value Threshold Converged? Maximum Force 0.012729 0.000450 NO RMS Force 0.010394 0.000300 NO Maximum Displacement 0.011955 0.001800 NO RMS Displacement 0.012074 0.001200 NO Predicted change in Energy=-2.181029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.413726 2 8 0 0.000000 -1.259828 -0.329406 3 8 0 0.000000 1.259828 -0.329406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.462673 0.000000 3 O 1.462673 2.519656 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.371566 2 8 0 0.000000 1.259828 -0.371566 3 8 0 0.000000 -1.259828 -0.371566 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2299853 9.9536612 8.4789664 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.0589384479 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.39D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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(RB3LYP) = -548.587483776 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0049 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 0.000000000 0.000000000 0.000481416 2 8 0.000000000 -0.001243420 -0.000240708 3 8 0.000000000 0.001243420 -0.000240708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243420 RMS 0.000618226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193276 RMS 0.001186587 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 1 2 3 4 DE= -2.45D-04 DEPred=-2.18D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7625D-02 Trust test= 1.12D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.92244 R2 -0.27362 0.92244 A1 0.02157 0.02157 0.36640 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36314 0.65208 1.19607 RFO step: Lambda=-4.37239244D-06 EMin= 3.63141064D-01 Quartic linear search produced a step of 0.09105. Iteration 1 RMS(Cart)= 0.00320639 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76405 0.00119 0.00163 0.00016 0.00179 2.76584 R2 2.76405 0.00119 0.00163 0.00016 0.00179 2.76584 A1 2.07572 0.00117 -0.00046 0.00342 0.00296 2.07868 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.003625 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-3.831630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.412801 2 8 0 0.000000 -1.261746 -0.328944 3 8 0 0.000000 1.261746 -0.328944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463622 0.000000 3 O 1.463622 2.523492 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.370872 2 8 0 0.000000 1.261746 -0.370872 3 8 0 0.000000 -1.261746 -0.370872 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4442968 9.9234218 8.4616787 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9784709714 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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(RB3LYP) = -548.587487644 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0049 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 0.000000000 0.000000000 0.000006479 2 8 0.000000000 -0.000000839 -0.000003240 3 8 0.000000000 0.000000839 -0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006479 RMS 0.000002675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006548 RMS 0.000004245 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.87D-06 DEPred=-3.83D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-03 DXNew= 8.4853D-01 1.1703D-02 Trust test= 1.01D+00 RLast= 3.90D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.91294 R2 -0.28313 0.91294 A1 0.02084 0.02084 0.37270 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.36936 0.63315 1.19607 RFO step: Lambda= 0.00000000D+00 EMin= 3.69361300D-01 Quartic linear search produced a step of -0.00141. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 0.00000 0.00000 0.00001 0.00000 2.76585 R2 2.76584 0.00000 0.00000 0.00001 0.00000 2.76585 A1 2.07868 -0.00001 0.00000 -0.00001 -0.00002 2.07867 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.941699D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4636 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.412801 2 8 0 0.000000 -1.261746 -0.328944 3 8 0 0.000000 1.261746 -0.328944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463622 0.000000 3 O 1.463622 2.523492 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.370872 2 8 0 0.000000 1.261746 -0.370872 3 8 0 0.000000 -1.261746 -0.370872 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4442968 9.9234218 8.4616787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08313 -19.21144 -19.21144 -8.12306 -6.08685 Alpha occ. eigenvalues -- -6.08671 -6.08152 -1.13822 -1.04701 -0.64398 Alpha occ. eigenvalues -- -0.49078 -0.48960 -0.48738 -0.36621 -0.35415 Alpha occ. eigenvalues -- -0.33017 Alpha virt. eigenvalues -- -0.13293 0.04743 0.06799 0.23847 0.28661 Alpha virt. eigenvalues -- 0.32726 0.39488 0.65021 0.65445 0.65456 Alpha virt. eigenvalues -- 0.76731 0.78948 0.92174 0.94275 0.99020 Alpha virt. eigenvalues -- 0.99171 1.02726 1.13859 1.24188 1.29483 Alpha virt. eigenvalues -- 1.74005 1.74807 1.75591 1.77052 1.85656 Alpha virt. eigenvalues -- 1.96845 2.02311 2.18645 2.63513 2.76106 Alpha virt. eigenvalues -- 3.55811 3.58256 3.89245 Condensed to atoms (all electrons): 1 2 3 1 S 14.666449 0.257462 0.257462 2 O 0.257462 8.188977 -0.037126 3 O 0.257462 -0.037126 8.188977 Mulliken charges: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 Electronic spatial extent (au): = 158.5412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7775 Tot= 1.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5956 YY= -26.7716 ZZ= -22.3875 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5200 ZZ= 0.8641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5661 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1192 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0045 YYYY= -129.6106 ZZZZ= -39.4565 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1410 XXZZ= -9.3874 YYZZ= -27.1358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059784709714D+02 E-N=-1.511906553887D+03 KE= 5.459054251230D+02 Symmetry A1 KE= 3.930940359543D+02 Symmetry A2 KE= 4.601066653806D+00 Symmetry B1 KE= 3.901943908216D+01 Symmetry B2 KE= 1.091908834327D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|O2S1|OHC15|24-Jan- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|S,0.,0.,0.4128008207|O,0.,-1.261745924 9,-0.3289439103|O,0.,1.2617459249,-0.3289439103||Version=EM64W-G09RevD .01|State=1-A1|HF=-548.5874876|RMSD=2.860e-009|RMSF=2.675e-006|Dipole= 0.,0.,0.6993419|Quadrupole=1.9746414,-2.6170463,0.642405,0.,0.,0.|PG=C 02V [C2(S1),SGV(O2)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:56:27 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0.4128008207 O,0,0.,-1.2617459249,-0.3289439103 O,0,0.,1.2617459249,-0.3289439103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4636 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.412801 2 8 0 0.000000 -1.261746 -0.328944 3 8 0 0.000000 1.261746 -0.328944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463622 0.000000 3 O 1.463622 2.523492 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.370872 2 8 0 0.000000 1.261746 -0.370872 3 8 0 0.000000 -1.261746 -0.370872 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4442968 9.9234218 8.4616787 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9784709714 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_B3LYP_opt.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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1652419. 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(RB3LYP) = -548.587487644 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1624214. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.87D-15 1.11D-08 XBig12= 5.91D+01 6.43D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.87D-15 1.11D-08 XBig12= 2.30D+01 2.02D+00. 9 vectors produced by pass 2 Test12= 5.87D-15 1.11D-08 XBig12= 5.41D-01 3.28D-01. 9 vectors produced by pass 3 Test12= 5.87D-15 1.11D-08 XBig12= 2.09D-02 7.82D-02. 9 vectors produced by pass 4 Test12= 5.87D-15 1.11D-08 XBig12= 1.42D-04 6.01D-03. 9 vectors produced by pass 5 Test12= 5.87D-15 1.11D-08 XBig12= 3.96D-07 2.03D-04. 5 vectors produced by pass 6 Test12= 5.87D-15 1.11D-08 XBig12= 4.66D-10 6.66D-06. 2 vectors produced by pass 7 Test12= 5.87D-15 1.11D-08 XBig12= 3.43D-13 2.52D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 19.38 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 (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08313 -19.21144 -19.21144 -8.12306 -6.08685 Alpha occ. eigenvalues -- -6.08671 -6.08152 -1.13822 -1.04701 -0.64398 Alpha occ. eigenvalues -- -0.49078 -0.48960 -0.48738 -0.36621 -0.35415 Alpha occ. eigenvalues -- -0.33017 Alpha virt. eigenvalues -- -0.13293 0.04743 0.06799 0.23847 0.28661 Alpha virt. eigenvalues -- 0.32726 0.39488 0.65021 0.65445 0.65456 Alpha virt. eigenvalues -- 0.76731 0.78948 0.92174 0.94275 0.99020 Alpha virt. eigenvalues -- 0.99171 1.02726 1.13859 1.24188 1.29483 Alpha virt. eigenvalues -- 1.74005 1.74807 1.75591 1.77052 1.85656 Alpha virt. eigenvalues -- 1.96845 2.02311 2.18645 2.63513 2.76106 Alpha virt. eigenvalues -- 3.55811 3.58256 3.89245 Condensed to atoms (all electrons): 1 2 3 1 S 14.666449 0.257462 0.257462 2 O 0.257462 8.188977 -0.037126 3 O 0.257462 -0.037126 8.188977 Mulliken charges: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 APT charges: 1 1 S 1.032608 2 O -0.516304 3 O -0.516304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.032608 2 O -0.516304 3 O -0.516304 Electronic spatial extent (au): = 158.5412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7775 Tot= 1.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5956 YY= -26.7716 ZZ= -22.3875 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5200 ZZ= 0.8641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5661 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1192 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0045 YYYY= -129.6106 ZZZZ= -39.4565 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1410 XXZZ= -9.3874 YYZZ= -27.1358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059784709714D+02 E-N=-1.511906554000D+03 KE= 5.459054251832D+02 Symmetry A1 KE= 3.930940359908D+02 Symmetry A2 KE= 4.601066658661D+00 Symmetry B1 KE= 3.901943909391D+01 Symmetry B2 KE= 1.091908834398D+02 Exact polarizability: 13.098 0.000 29.116 0.000 0.000 15.923 Approx polarizability: 19.615 0.000 73.213 0.000 0.000 24.594 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 --- -6.6813 -4.7879 -0.0017 0.0014 0.0023 3.3163 Low frequencies --- 502.7418 1140.9877 1338.1714 Diagonal vibrational polarizability: 0.0000000 2.4820584 4.1910995 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 A1 A1 B2 Frequencies -- 502.7418 1140.9877 1338.1714 Red. masses -- 18.5545 18.0119 20.3269 Frc consts -- 2.7631 13.8157 21.4459 IR Inten -- 33.9954 27.6459 165.1591 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.40 0.00 0.00 0.36 0.00 0.52 0.00 2 8 0.00 -0.51 -0.40 0.00 0.56 -0.36 0.00 -0.52 0.31 3 8 0.00 0.51 -0.40 0.00 -0.56 -0.36 0.00 -0.52 -0.31 ------------------- - 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 -- 31.41724 181.86682 213.28406 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.75689 0.47625 0.40610 Rotational constants (GHZ): 57.44430 9.92342 8.46168 Zero-point vibrational energy 17835.7 (Joules/Mol) 4.26284 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 723.33 1641.62 1925.33 (Kelvin) Zero-point correction= 0.006793 (Hartree/Particle) Thermal correction to Energy= 0.009879 Thermal correction to Enthalpy= 0.010823 Thermal correction to Gibbs Free Energy= -0.017430 Sum of electronic and zero-point Energies= -548.580694 Sum of electronic and thermal Energies= -548.577609 Sum of electronic and thermal Enthalpies= -548.576665 Sum of electronic and thermal Free Energies= -548.604917 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.199 7.583 59.462 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.349 Vibrational 4.422 1.621 0.727 Vibration 1 0.858 1.244 0.651 Q Log10(Q) Ln(Q) Total Bot 0.104004D+09 8.017050 18.459941 Total V=0 0.138590D+12 11.141731 25.654784 Vib (Bot) 0.827860D-03 -3.082043 -7.096667 Vib (Bot) 1 0.326117D+00 -0.486626 -1.120498 Vib (V=0) 0.110316D+01 0.042637 0.098176 Vib (V=0) 1 0.109695D+01 0.040188 0.092536 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.624822D+04 3.795756 8.740052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000006472 2 8 0.000000000 -0.000000836 -0.000003236 3 8 0.000000000 0.000000836 -0.000003236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006472 RMS 0.000002671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006543 RMS 0.000004241 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.62355 R2 0.00188 0.62355 A1 0.02191 0.02191 0.37008 ITU= 0 Eigenvalues --- 0.36638 0.62166 0.62914 Angle between quadratic step and forces= 8.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.20D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 0.00000 0.00000 0.00000 0.00000 2.76585 R2 2.76584 0.00000 0.00000 0.00000 0.00000 2.76585 A1 2.07868 -0.00001 0.00000 -0.00002 -0.00002 2.07867 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.997102D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4636 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4636 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d)|O2S1|OHC15|24-Jan- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|S,0.,0.,0.4128008207|O,0.,-1.26174592 49,-0.3289439103|O,0.,1.2617459249,-0.3289439103||Version=EM64W-G09Rev D.01|State=1-A1|HF=-548.5874876|RMSD=5.166e-010|RMSF=2.671e-006|ZeroPo int=0.0067933|Thermal=0.0098787|Dipole=0.,0.,0.6993419|DipoleDeriv=0.4 989495,0.,0.,0.,1.5933542,0.,0.,0.,1.0055199,-0.2494748,0.,0.,0.,-0.79 66771,-0.0003191,0.,-0.3216905,-0.50276,-0.2494748,0.,0.,0.,-0.7966771 ,0.0003191,0.,0.3216905,-0.50276|Polar=13.0981236,0.,29.1155934,0.,0., 15.9233634|PG=C02V [C2(S1),SGV(O2)]|NImag=0||-0.00002701,0.,0.92400423 ,0.,0.,0.43739235,0.00001351,0.,0.,-0.00001369,0.,-0.46200212,-0.22326 961,0.,0.48274745,0.,-0.27159146,-0.21869617,0.,0.24743054,0.18918055, 0.00001351,0.,0.,0.00000018,0.,0.,-0.00001369,0.,-0.46200212,0.2232696 1,0.,-0.02074533,0.02416093,0.,0.48274745,0.,0.27159146,-0.21869617,0. ,-0.02416093,0.02951563,0.,-0.24743054,0.18918055||0.,0.,-0.00000647,0 .,0.00000084,0.00000324,0.,-0.00000084,0.00000324|||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:56:36 2018.