Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6596. 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 21-Feb-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa23918\Documents\Year 1 Labs\Wiki Computational\SH2\0 1532430 SH2 OP.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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; --------------- 01532430 SH2 OP --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.12384 0.78947 0. H 1.18616 0.78947 0. H -0.56113 2.02433 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.31 estimate D2E/DX2 ! ! R2 R(1,3) 1.31 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 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 -0.123839 0.789474 0.000000 2 1 0 1.186161 0.789474 0.000000 3 1 0 -0.561126 2.024334 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.310000 0.000000 3 H 1.310000 2.139601 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] 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 0.084007 2 1 0 0.000000 -1.069800 -0.672054 3 1 0 0.000000 1.069800 -0.672054 --------------------------------------------------------------------- Rotational constants (GHZ): 466.2733276 219.0768653 149.0474506 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 13.1737913547 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= 29 RedAO= T EigKep= 2.90D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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) = -399.382862516 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88079 -7.94688 -5.91190 -5.90742 -5.90137 Alpha occ. eigenvalues -- -0.75227 -0.48450 -0.34144 -0.26175 Alpha virt. eigenvalues -- 0.04005 0.05399 0.29257 0.30008 0.35372 Alpha virt. eigenvalues -- 0.36560 0.69747 0.70144 0.71999 0.74389 Alpha virt. eigenvalues -- 0.75626 1.04474 1.21956 1.96632 2.07325 Alpha virt. eigenvalues -- 2.09089 2.21865 2.67715 2.90828 3.99363 Condensed to atoms (all electrons): 1 2 3 1 S 15.609470 0.292383 0.292383 2 H 0.292383 0.622350 -0.011851 3 H 0.292383 -0.011851 0.622350 Mulliken charges: 1 1 S -0.194236 2 H 0.097118 3 H 0.097118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 42.9881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5163 Tot= 1.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.4291 YY= -11.3728 ZZ= -14.1430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4475 YY= 2.6088 ZZ= -0.1614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7465 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6895 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3022 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7494 YYYY= -21.0985 ZZZZ= -22.6517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8424 XXZZ= -7.6572 YYZZ= -6.7776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.317379135465D+01 E-N=-9.753527777376D+02 KE= 3.981617204231D+02 Symmetry A1 KE= 3.218658895174D+02 Symmetry A2 KE= 2.074668380979D-34 Symmetry B1 KE= 3.853587004042D+01 Symmetry B2 KE= 3.775996086521D+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 -0.032015780 -0.045301280 0.000000000 2 1 0.019568848 0.020134004 0.000000000 3 1 0.012446932 0.025167276 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.045301280 RMS 0.022739716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049842556 RMS 0.032914840 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28975 R2 0.00000 0.28975 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.28975 0.28975 RFO step: Lambda=-1.65698845D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13284237 RMS(Int)= 0.05310609 Iteration 2 RMS(Cart)= 0.07815007 RMS(Int)= 0.00215797 Iteration 3 RMS(Cart)= 0.00166311 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47554 0.01957 0.00000 0.06388 0.06388 2.53942 R2 2.47554 0.01957 0.00000 0.06388 0.06388 2.53942 A1 1.91114 -0.04984 0.00000 -0.28228 -0.28228 1.62885 Item Value Threshold Converged? Maximum Force 0.049843 0.000450 NO RMS Force 0.032915 0.000300 NO Maximum Displacement 0.203018 0.001800 NO RMS Displacement 0.205530 0.001200 NO Predicted change in Energy=-9.012740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.187777 0.699004 0.000000 2 1 0 1.142666 0.888041 0.000000 3 1 0 -0.453693 2.016236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.343805 0.000000 3 H 1.343805 1.954786 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] 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 0.102470 2 1 0 0.000000 -0.977393 -0.819764 3 1 0 0.000000 0.977393 -0.819764 --------------------------------------------------------------------- Rotational constants (GHZ): 313.3797562 262.4603783 142.8343813 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8719917583 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa23918\Documents\Year 1 Labs\Wiki Computational\SH2\01532430 SH2 OP.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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (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=980466. 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) = -399.391598989 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0033 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 -0.002153307 -0.003046858 0.000000000 2 1 0.001776788 0.001028623 0.000000000 3 1 0.000376518 0.002018236 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046858 RMS 0.001575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951415 RMS 0.001919816 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= -8.74D-03 DEPred=-9.01D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8916D-01 Trust test= 9.69D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28687 R2 -0.00289 0.28687 A1 0.00169 0.00169 0.17042 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17037 0.28403 0.28975 RFO step: Lambda=-8.53487256D-06 EMin= 1.70370329D-01 Quartic linear search produced a step of 0.04926. Iteration 1 RMS(Cart)= 0.00813360 RMS(Int)= 0.00003612 Iteration 2 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53942 0.00190 0.00315 0.00358 0.00673 2.54615 R2 2.53942 0.00190 0.00315 0.00358 0.00673 2.54615 A1 1.62885 -0.00195 -0.01391 0.00264 -0.01126 1.61759 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.008177 0.001800 NO RMS Displacement 0.008164 0.001200 NO Predicted change in Energy=-2.418844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.190835 0.694677 0.000000 2 1 0 1.142044 0.891725 0.000000 3 1 0 -0.450013 2.016880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347365 0.000000 3 H 1.347365 1.949518 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] 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 0.103354 2 1 0 0.000000 -0.974759 -0.826828 3 1 0 0.000000 0.974759 -0.826828 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0473619 263.8807506 142.1293469 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8394278493 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa23918\Documents\Year 1 Labs\Wiki Computational\SH2\01532430 SH2 OP.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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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) = -399.391624136 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0033 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 -0.000151971 -0.000215035 0.000000000 2 1 0.000170993 0.000040373 0.000000000 3 1 -0.000019022 0.000174662 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215035 RMS 0.000120680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175059 RMS 0.000144611 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-05 DEPred=-2.42D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4233D-02 Trust test= 1.04D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27728 R2 -0.01247 0.27728 A1 0.00468 0.00468 0.17546 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17497 0.26529 0.28975 RFO step: Lambda=-6.94239549D-08 EMin= 1.74969708D-01 Quartic linear search produced a step of 0.06250. Iteration 1 RMS(Cart)= 0.00039015 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54615 0.00018 0.00042 0.00025 0.00067 2.54682 R2 2.54615 0.00018 0.00042 0.00025 0.00067 2.54682 A1 1.61759 -0.00004 -0.00070 0.00045 -0.00026 1.61733 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.212994D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3474 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3474 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 92.681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.190835 0.694677 0.000000 2 1 0 1.142044 0.891725 0.000000 3 1 0 -0.450013 2.016880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347365 0.000000 3 H 1.347365 1.949518 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] 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 0.103354 2 1 0 0.000000 -0.974759 -0.826828 3 1 0 0.000000 0.974759 -0.826828 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0473619 263.8807506 142.1293469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552 Alpha occ. eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181 Alpha virt. eigenvalues -- 0.02126 0.05780 0.31258 0.32698 0.34526 Alpha virt. eigenvalues -- 0.36510 0.67449 0.69404 0.73476 0.74549 Alpha virt. eigenvalues -- 0.75477 1.01228 1.17508 1.98334 2.03314 Alpha virt. eigenvalues -- 2.11411 2.16747 2.67613 2.79943 4.00173 Condensed to atoms (all electrons): 1 2 3 1 S 15.597632 0.283130 0.283130 2 H 0.283130 0.650763 -0.015840 3 H 0.283130 -0.015840 0.650763 Mulliken charges: 1 1 S -0.163893 2 H 0.081946 3 H 0.081946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 43.6256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5013 YY= -12.1626 ZZ= -13.4982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4473 YY= 1.8915 ZZ= 0.5558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6022 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5839 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0482 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8424 YYYY= -21.9927 ZZZZ= -23.7494 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7770 XXZZ= -7.9776 YYZZ= -6.7521 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.283942784926D+01 E-N=-9.746075454149D+02 KE= 3.980753220438D+02 Symmetry A1 KE= 3.218107540476D+02 Symmetry A2 KE= 1.286483006625D-34 Symmetry B1 KE= 3.854203461390D+01 Symmetry B2 KE= 3.772253338228D+01 1|1| IMPERIAL COLLEGE-SKCH-135-050|FOpt|RB3LYP|6-31G(d,p)|H2S1|AA23918 |21-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||01532430 SH2 OP||0,1|S,-0.190834706,0.6946769558,0.|H ,1.1420439063,0.8917248384,0.|H,-0.4500132025,2.0168795764,0.||Version =EM64W-G09RevD.01|State=1-A1|HF=-399.3916241|RMSD=1.746e-009|RMSF=1.20 7e-004|Dipole=0.3177308,0.4495787,0.|Quadrupole=1.0754757,0.7439971,-1 .8194728,-0.4680333,0.,0.|PG=C02V [C2(S1),SGV(H2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 10:38:53 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas2.cc.ic.ac.uk\aa23918\Documents\Year 1 Labs\Wiki Computational\SH2\01532430 SH2 OP.chk" --------------- 01532430 SH2 OP --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.190834706,0.6946769558,0. H,0,1.1420439063,0.8917248384,0. H,0,-0.4500132025,2.0168795764,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3474 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3474 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.681 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 -0.190835 0.694677 0.000000 2 1 0 1.142044 0.891725 0.000000 3 1 0 -0.450013 2.016880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.347365 0.000000 3 H 1.347365 1.949518 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] 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 0.103354 2 1 0 0.000000 -0.974759 -0.826828 3 1 0 0.000000 0.974759 -0.826828 --------------------------------------------------------------------- Rotational constants (GHZ): 308.0473619 263.8807506 142.1293469 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8394278493 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= 29 RedAO= T EigKep= 2.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa23918\Documents\Year 1 Labs\Wiki Computational\SH2\01532430 SH2 OP.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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=980466. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -399.391624136 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 29 NOA= 9 NOB= 9 NVA= 20 NVB= 20 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=956949. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.00D-15 1.11D-08 XBig12= 1.38D+01 2.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.00D-15 1.11D-08 XBig12= 9.78D-01 5.86D-01. 9 vectors produced by pass 2 Test12= 2.00D-15 1.11D-08 XBig12= 5.20D-03 3.94D-02. 9 vectors produced by pass 3 Test12= 2.00D-15 1.11D-08 XBig12= 1.02D-05 1.31D-03. 8 vectors produced by pass 4 Test12= 2.00D-15 1.11D-08 XBig12= 3.30D-08 6.55D-05. 4 vectors produced by pass 5 Test12= 2.00D-15 1.11D-08 XBig12= 1.65D-11 1.73D-06. 1 vectors produced by pass 6 Test12= 2.00D-15 1.11D-08 XBig12= 3.85D-15 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 14.85 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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.88741 -7.95115 -5.91588 -5.91268 -5.90552 Alpha occ. eigenvalues -- -0.74654 -0.44963 -0.36725 -0.26181 Alpha virt. eigenvalues -- 0.02126 0.05780 0.31258 0.32698 0.34526 Alpha virt. eigenvalues -- 0.36510 0.67449 0.69404 0.73476 0.74549 Alpha virt. eigenvalues -- 0.75477 1.01228 1.17508 1.98334 2.03314 Alpha virt. eigenvalues -- 2.11411 2.16747 2.67613 2.79943 4.00173 Condensed to atoms (all electrons): 1 2 3 1 S 15.597632 0.283130 0.283130 2 H 0.283130 0.650763 -0.015840 3 H 0.283130 -0.015840 0.650763 Mulliken charges: 1 1 S -0.163893 2 H 0.081946 3 H 0.081946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 APT charges: 1 1 S -0.070998 2 H 0.035499 3 H 0.035499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 43.6256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3993 Tot= 1.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5013 YY= -12.1626 ZZ= -13.4982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4473 YY= 1.8915 ZZ= 0.5558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6022 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5839 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0482 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8424 YYYY= -21.9927 ZZZZ= -23.7494 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7770 XXZZ= -7.9776 YYZZ= -6.7521 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.283942784926D+01 E-N=-9.746075454149D+02 KE= 3.980753220438D+02 Symmetry A1 KE= 3.218107540476D+02 Symmetry A2 KE= 1.318369483035D-34 Symmetry B1 KE= 3.854203461390D+01 Symmetry B2 KE= 3.772253338228D+01 Exact polarizability: 11.217 0.000 17.584 0.000 0.000 15.738 Approx polarizability: 14.040 0.000 25.619 0.000 0.000 21.777 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 --- -69.9016 -63.5484 -56.9027 -0.0039 0.0016 0.0028 Low frequencies --- 1223.6135 2691.8714 2711.6400 Diagonal vibrational polarizability: 0.0000000 0.0315553 0.1134794 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 -- 1223.6135 2691.8714 2711.6400 Red. masses -- 1.0396 1.0357 1.0400 Frc consts -- 0.9170 4.4217 4.5055 IR Inten -- 4.9220 6.7347 8.6219 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.03 0.00 2 1 0.00 0.49 -0.51 0.00 0.52 0.48 0.00 -0.51 -0.49 3 1 0.00 -0.49 -0.51 0.00 -0.52 0.48 0.00 -0.51 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 33.98772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.85865 6.83923 12.69788 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) 14.78392 12.66426 6.82112 Rotational constants (GHZ): 308.04736 263.88075 142.12935 Zero-point vibrational energy 39639.0 (Joules/Mol) 9.47395 (Kcal/Mol) Vibrational temperatures: 1760.50 3873.00 3901.44 (Kelvin) Zero-point correction= 0.015098 (Hartree/Particle) Thermal correction to Energy= 0.017946 Thermal correction to Enthalpy= 0.018890 Thermal correction to Gibbs Free Energy= -0.004466 Sum of electronic and zero-point Energies= -399.376526 Sum of electronic and thermal Energies= -399.373679 Sum of electronic and thermal Enthalpies= -399.372734 Sum of electronic and thermal Free Energies= -399.396090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.261 6.153 49.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.501 Rotational 0.889 2.981 12.618 Vibrational 9.484 0.191 0.038 Q Log10(Q) Ln(Q) Total Bot 0.113309D+03 2.054264 4.730119 Total V=0 0.997035D+09 8.998710 20.720296 Vib (Bot) 0.113957D-06 -6.943258 -15.987443 Vib (V=0) 0.100274D+01 0.001188 0.002735 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.778822D+07 6.891438 15.868123 Rotational 0.127669D+03 2.106084 4.849438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151971 -0.000215034 0.000000000 2 1 0.000170993 0.000040373 0.000000000 3 1 -0.000019022 0.000174662 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215034 RMS 0.000120680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175059 RMS 0.000144610 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 0.27001 R2 -0.00146 0.27001 A1 0.00854 0.00854 0.17996 ITU= 0 Eigenvalues --- 0.17834 0.27016 0.27147 Angle between quadratic step and forces= 7.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038599 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54615 0.00018 0.00000 0.00066 0.00066 2.54681 R2 2.54615 0.00018 0.00000 0.00066 0.00066 2.54681 A1 1.61759 -0.00004 0.00000 -0.00027 -0.00027 1.61732 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.208487D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3474 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.3474 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 92.681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-050|Freq|RB3LYP|6-31G(d,p)|H2S1|AA23918 |21-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||01532430 SH2 OP||0,1|S,-0.190834706,0.6946769558,0.| H,1.1420439063,0.8917248384,0.|H,-0.4500132025,2.0168795764,0.||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-399.3916241|RMSD=0.000e+000|RMSF=1.2 07e-004|ZeroPoint=0.0150977|Thermal=0.0179456|Dipole=0.3177308,0.44957 87,0.|DipoleDeriv=0.0168803,0.0938437,0.,0.0938437,0.0833439,0.,0.,0., -0.3132168,-0.0717482,-0.0106806,0.,-0.1280002,0.0216361,0.,0.,0.,0.15 66084,0.0548679,-0.0831631,0.,0.0341565,-0.10498,0.,0.,0.,0.1566084|Po lar=16.9693324,-0.8701813,16.3530377,0.,0.,11.2169256|PG=C02V [C2(S1), SGV(H2)]|NImag=0||0.28957444,0.00782183,0.29511415,0.,0.,-0.00035061,- 0.25873897,-0.02949544,0.,0.26579803,-0.05903125,-0.03360533,0.,0.0318 6051,0.03188025,0.,0.,0.00017531,0.,0.,-0.00016466,-0.03083547,0.02167 361,0.,-0.00705907,0.02717074,0.,0.03789454,0.05120942,-0.26150882,0., -0.00236508,0.00172508,0.,-0.04884434,0.25978374,0.,0.,0.00017531,0.,0 .,-0.00001064,0.,0.,-0.00016466||0.00015197,0.00021503,0.,-0.00017099, -0.00004037,0.,0.00001902,-0.00017466,0.|||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 10:39:16 2019.