Entering Link 1 = C:\G09W\l1.exe PID= 512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\H+H_OPT_MP2.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.16897 3.68534 0. H -0.43103 3.68534 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.6 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.168966 3.685345 0.000000 2 1 0 -0.431035 3.685345 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.300000 2 1 0 0.000000 0.000000 -0.300000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Standard basis: 6-31G(d) (6D, 7F) There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8819620143 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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. Keep R1 ints in memory in canonical form, NReq=819791. SCF Done: E(RHF) = -1.11003089561 A.U. after 4 cycles Convg = 0.2078D-08 -V/T = 1.8633 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.5296302591D-02 E2= -0.1583196540D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1002644654D+01 E2 = -0.1583196540D-01 EUMP2 = -0.11258628610098D+01 IDoAtm=11 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 canonical form, NReq=800302. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-03 Max=3.90D-03 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 0 RMS=4.51D-20 Max=7.80D-20 Linear equations converged to 1.000D-10 1.000D-09 after 1 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.64223 Alpha virt. eigenvalues -- 0.27445 0.71077 1.63039 Condensed to atoms (all electrons): 1 2 1 H 0.572962 0.427038 2 H 0.427038 0.572962 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8205 YY= -1.8205 ZZ= -1.5278 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0976 YY= -0.0976 ZZ= 0.1951 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.5577 YYYY= -1.5577 ZZZZ= -2.1241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5192 XXZZ= -0.6187 YYZZ= -0.6187 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.819620143167D-01 E-N=-3.985355355661D+00 KE= 1.285822284338D+00 Symmetry AG KE= 1.285822284338D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.388349518518D-32 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.165180792 0.000000000 0.000000000 2 1 -0.165180792 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.165180792 RMS 0.095367175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.165180792 RMS 0.165180792 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 R1 0.66291 Eigenvalues --- 0.66291 RFO step: Lambda=-3.88786036D-02 EMin= 6.62913423D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03537000 Iteration 2 RMS(Cart)= 0.02501037 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.21D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.13384 0.16518 0.00000 0.23537 0.23537 1.36921 Item Value Threshold Converged? Maximum Force 0.165181 0.000450 NO RMS Force 0.165181 0.000300 NO Maximum Displacement 0.117685 0.001800 NO RMS Displacement 0.166432 0.001200 NO Predicted change in Energy=-2.051622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.231242 3.685345 0.000000 2 1 0 -0.493311 3.685345 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.362276 2 1 0 0.000000 0.000000 -0.362276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1910.3916003 1910.3916003 Standard basis: 6-31G(d) (6D, 7F) There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7303504594 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=819791. SCF Done: E(RHF) = -1.12680608037 A.U. after 5 cycles Convg = 0.1425D-10 -V/T = 1.9877 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.6476715242D-02 E2= -0.1721366230D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1003233131D+01 E2 = -0.1721366230D-01 EUMP2 = -0.11440197426684D+01 IDoAtm=11 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 canonical form, NReq=800302. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.11D-03 Max=1.06D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 0 RMS=1.26D-18 Max=2.06D-18 Linear equations converged to 1.000D-10 1.000D-09 after 1 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 1 0.010024868 0.000000000 0.000000000 2 1 -0.010024868 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024868 RMS 0.005787860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010024868 RMS 0.010024868 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= -1.82D-02 DEPred=-2.05D-02 R= 8.85D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0611D-01 Trust test= 8.85D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.65920 Use linear search instead of GDIIS. Eigenvalues --- 0.65920 RFO step: Lambda= 0.00000000D+00 EMin= 6.59200073D-01 Quartic linear search produced a step of 0.10979. Iteration 1 RMS(Cart)= 0.01827305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.36921 0.01002 0.02584 0.00000 0.02584 1.39505 Item Value Threshold Converged? Maximum Force 0.010025 0.000450 NO RMS Force 0.010025 0.000300 NO Maximum Displacement 0.012921 0.001800 NO RMS Displacement 0.018273 0.001200 NO Predicted change in Energy=-3.895280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.238079 3.685345 0.000000 2 1 0 -0.500148 3.685345 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.369114 2 1 0 0.000000 0.000000 -0.369114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1840.2705811 1840.2705811 Standard basis: 6-31G(d) (6D, 7F) There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7168213773 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) 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. Keep R1 ints in memory in canonical form, NReq=819791. SCF Done: E(RHF) = -1.12677846944 A.U. after 4 cycles Convg = 0.1805D-11 -V/T = 1.9998 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.6623238407D-02 E2= -0.1736203036D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1003306154D+01 E2 = -0.1736203036D-01 EUMP2 = -0.11441404998006D+01 IDoAtm=11 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 canonical form, NReq=800302. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.54D-03 Max=1.13D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 0 RMS=1.25D-19 Max=2.17D-19 Linear equations converged to 1.000D-10 1.000D-09 after 1 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 1 -0.000521887 0.000000000 0.000000000 2 1 0.000521887 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521887 RMS 0.000301312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000521887 RMS 0.000521887 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 2 3 DE= -1.21D-04 DEPred=-3.90D-05 R= 3.10D+00 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7526D-02 Trust test= 3.10D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.40812 Use linear search instead of GDIIS. Eigenvalues --- 0.40812 RFO step: Lambda= 0.00000000D+00 EMin= 4.08124615D-01 Quartic linear search produced a step of -0.05166. Iteration 1 RMS(Cart)= 0.00094396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.39505 -0.00052 -0.00133 0.00000 -0.00133 1.39371 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-3.330350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237726 3.685345 0.000000 2 1 0 -0.499795 3.685345 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.368761 2 1 0 0.000000 0.000000 -0.368761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1843.7976744 1843.7976744 Standard basis: 6-31G(d) (6D, 7F) There are 2 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 0 symmetry adapted basis functions of B2U symmetry. There are 0 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 4 basis functions, 8 primitive gaussians, 4 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7175079844 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 4 RedAO= T NBF= 2 0 0 0 0 2 0 0 NBsUse= 4 1.00D-06 NBFU= 2 0 0 0 0 2 0 0 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) 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. Keep R1 ints in memory in canonical form, NReq=819791. SCF Done: E(RHF) = -1.12678648089 A.U. after 3 cycles Convg = 0.1048D-09 -V/T = 1.9992 Range of M.O.s used for correlation: 1 4 NBasis= 4 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 4 NOA= 1 NOB= 1 NVA= 3 NVB= 3 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.6615575257D-02 E2= -0.1735436743D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1003302335D+01 E2 = -0.1735436743D-01 EUMP2 = -0.11441408483253D+01 IDoAtm=11 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 canonical form, NReq=800302. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.52D-03 Max=1.13D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 0 RMS=8.32D-19 Max=1.17D-18 Linear equations converged to 1.000D-10 1.000D-09 after 1 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 1 0.000000142 0.000000000 0.000000000 2 1 -0.000000142 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000142 RMS 0.000000082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000142 RMS 0.000000142 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.49D-07 DEPred=-3.33D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.39104 Eigenvalues --- 0.39104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.24185123D-14. Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.39371 0.00000 0.00000 0.00000 0.00000 1.39371 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.592260D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237726 3.685345 0.000000 2 1 0 -0.499795 3.685345 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.368761 2 1 0 0.000000 0.000000 -0.368761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1843.7976744 1843.7976744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.59657 Alpha virt. eigenvalues -- 0.23914 0.77353 1.40770 Condensed to atoms (all electrons): 1 2 1 H 0.595127 0.404873 2 H 0.404873 0.595127 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5.2060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0392 YY= -2.0392 ZZ= -1.6175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1406 YY= -0.1406 ZZ= 0.2811 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8880 YYYY= -1.8880 ZZZZ= -2.8456 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6293 XXZZ= -0.7998 YYZZ= -0.7998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.175079843713D-01 E-N=-3.623153298114D+00 KE= 1.127706493858D+00 Symmetry AG KE= 1.127706493858D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.276107552580D-32 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|H2|SB807|07-Dec-2009|0||# opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|H,0.23772 60017,3.68534477,0.|H,-0.4997950017,3.68534477,0.||Version=IA32W-G09Re vA.02|State=1-SGG|HF=-1.1267865|MP2=-1.1441408|RMSD=1.048e-010|RMSF=8. 221e-008|Dipole=0.,0.,0.|PG=D*H [C*(H1.H1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:17:44 2009.