Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/377239/Gau-5992.inp" -scrdir="/scratch/webmo-13362/377239/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5993. 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. 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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 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: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ 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=3,69=1/1; 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; -------------------- Carbon monoxide (CO) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Variables: B1 1.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.857143 2 8 0 0.000000 0.000000 0.642857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.7605048 32.7605048 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 16.9336693653 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.52D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=959001. 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(RHF) = -112.547587446 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0105 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2252687727D-01 E2= -0.4849865533D-01 alpha-beta T2 = 0.1139194190D+00 E2= -0.2555005912D+00 beta-beta T2 = 0.2252687727D-01 E2= -0.4849865533D-01 ANorm= 0.1076556164D+01 E2 = -0.3524979019D+00 EUMP2 = -0.11290008534789D+03 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 symmetry-blocked form, NReq=941769. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.28D-02 Max=3.57D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-02 Max=2.35D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.22D-02 Max=7.92D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.01D-03 Max=1.73D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.27D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.55D-05 Max=2.88D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.87D-06 Max=3.48D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.28D-07 Max=2.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.35D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-09 Max=8.89D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-10 Max=5.68D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-12 Max=3.30D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.65831 -11.49017 -1.30726 -0.78943 -0.53927 Alpha occ. eigenvalues -- -0.50829 -0.50829 Alpha virt. eigenvalues -- 0.03634 0.03634 0.29756 0.68639 0.71325 Alpha virt. eigenvalues -- 0.72188 0.72188 1.10586 1.21165 1.21165 Alpha virt. eigenvalues -- 1.52111 1.70533 1.70533 1.84440 1.84440 Alpha virt. eigenvalues -- 2.13235 2.13235 2.13790 2.54511 2.54511 Alpha virt. eigenvalues -- 3.02399 3.84599 4.24032 Condensed to atoms (all electrons): 1 2 1 C 5.075111 0.407246 2 O 0.407246 8.110396 Mulliken charges: 1 1 C 0.517643 2 O -0.517643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.517643 2 O -0.517643 Electronic spatial extent (au): = 52.0956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1388 Tot= 2.1388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5661 YY= -10.5661 ZZ= -11.8849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4396 YY= 0.4396 ZZ= -0.8792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4092 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4864 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4864 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7872 YYYY= -8.7872 ZZZZ= -52.2538 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9291 XXZZ= -9.2374 YYZZ= -9.2374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.693366936534D+01 E-N=-2.987436667632D+02 KE= 1.113832073122D+02 Symmetry A1 KE= 1.035566827841D+02 Symmetry A2 KE=-3.091121574100D-51 Symmetry B1 KE= 3.913262264031D+00 Symmetry B2 KE= 3.913262264031D+00 Calling FoFJK, ICntrl= 10002127 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 6 0.000000000 0.000000000 0.256845567 2 8 0.000000000 0.000000000 -0.256845567 ------------------------------------------------------------------- Cartesian Forces: Max 0.256845567 RMS 0.148289857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.256845567 RMS 0.256845567 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 0.32377 ITU= 0 Eigenvalues --- 0.32377 RFO step: Lambda=-1.41719956D-01 EMin= 3.23773025D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.25685 0.00000 -0.30000 -0.30000 2.53459 Item Value Threshold Converged? Maximum Force 0.256846 0.000450 NO RMS Force 0.256846 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.248388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.079377 2 8 0 0.000000 0.000000 1.420624 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.766427 2 8 0 0.000000 0.000000 0.574820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.9746897 40.9746897 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.9379785337 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.54D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=959030. 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(RHF) = -112.649147488 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0092 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1730478950D-01 E2= -0.4377951370D-01 alpha-beta T2 = 0.9181586064D-01 E2= -0.2355581058D+00 beta-beta T2 = 0.1730478950D-01 E2= -0.4377951370D-01 ANorm= 0.1061331918D+01 E2 = -0.3231171332D+00 EUMP2 = -0.11297226462136D+03 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 symmetry-blocked form, NReq=941874. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.82D-02 Max=2.28D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-02 Max=9.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.79D-03 Max=3.50D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-03 Max=9.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.35D-05 Max=9.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-07 Max=6.68D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.15D-09 Max=4.68D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.84D-10 Max=3.13D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=4.44D-11 Max=2.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 6 0.000000000 0.000000000 0.217849700 2 8 0.000000000 0.000000000 -0.217849700 ------------------------------------------------------------------- Cartesian Forces: Max 0.217849700 RMS 0.125775583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.217849700 RMS 0.217849700 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-02 DEPred=-6.25D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.12999 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.85943. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.35783038 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.15783038 Iteration 3 RMS(Cart)= 0.11160293 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 -0.21785 -0.55783 0.00000 -0.55783 1.97676 Item Value Threshold Converged? Maximum Force 0.217850 0.000450 NO RMS Force 0.217850 0.000300 NO Maximum Displacement 0.278915 0.001800 NO RMS Displacement 0.394446 0.001200 NO Predicted change in Energy=-1.012990D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.226972 2 8 0 0.000000 0.000000 1.273028 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.597746 2 8 0 0.000000 0.000000 0.448310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 67.3633134 67.3633134 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.2821704557 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.26D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=959177. 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(RHF) = -112.723112532 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.9983 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1042548902D-01 E2= -0.3525406495D-01 alpha-beta T2 = 0.6019434733D-01 E2= -0.1978088627D+00 beta-beta T2 = 0.1042548902D-01 E2= -0.3525406495D-01 ANorm= 0.1039733295D+01 E2 = -0.2683169926D+00 EUMP2 = -0.11299142952455D+03 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 symmetry-blocked form, NReq=942053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.18D-02 Max=8.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.99D-03 Max=2.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.22D-03 Max=6.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.16D-04 Max=1.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.69D-05 Max=2.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.95D-06 Max=1.71D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.53D-07 Max=1.40D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.85D-08 Max=8.89D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-09 Max=5.84D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=8.50D-11 Max=4.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 6 0.000000000 0.000000000 -0.340073087 2 8 0.000000000 0.000000000 0.340073087 ------------------------------------------------------------------- Cartesian Forces: Max 0.340073087 RMS 0.196341288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.340073087 RMS 0.340073087 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.00017 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.00017 RFO step: Lambda= 0.00000000D+00 EMin= 1.00016566D+00 Quartic linear search produced a step of -0.36036. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00101797 Iteration 2 RMS(Cart)= 0.00071982 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97676 0.34007 0.20102 0.00000 0.20102 2.17778 Item Value Threshold Converged? Maximum Force 0.340073 0.000450 NO RMS Force 0.340073 0.000300 NO Maximum Displacement 0.100509 0.001800 NO RMS Displacement 0.142141 0.001200 NO Predicted change in Energy=-4.815334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.173785 2 8 0 0.000000 0.000000 1.326215 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.658531 2 8 0 0.000000 0.000000 0.493899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.5014194 55.5014194 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.0408240580 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.64D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=959134. 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(RHF) = -112.734096553 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0042 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1244229990D-01 E2= -0.3810374047D-01 alpha-beta T2 = 0.6993056696D-01 E2= -0.2109078845D+00 beta-beta T2 = 0.1244229990D-01 E2= -0.3810374047D-01 ANorm= 0.1046334156D+01 E2 = -0.2871153655D+00 EUMP2 = -0.11302121191827D+03 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 symmetry-blocked form, NReq=941952. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.63D-02 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.03D-03 Max=3.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.15D-03 Max=1.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.31D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.56D-05 Max=4.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.49D-06 Max=3.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.10D-07 Max=1.62D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.50D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.42D-10 Max=6.32D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-12 Max=4.69D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 6 0.000000000 0.000000000 0.002802997 2 8 0.000000000 0.000000000 -0.002802997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802997 RMS 0.001618311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002802997 RMS 0.002802997 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.98D-02 DEPred=-4.82D-02 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0305D-01 Trust test= 6.18D-01 RLast= 2.01D-01 DXMaxT set to 6.03D-01 The second derivative matrix: R1 R1 1.70570 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.70570 RFO step: Lambda= 0.00000000D+00 EMin= 1.70569865D+00 Quartic linear search produced a step of -0.01226. Iteration 1 RMS(Cart)= 0.00174237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17778 -0.00280 -0.00246 0.00000 -0.00246 2.17531 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.002803 0.000300 NO Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-1.728568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.174437 2 8 0 0.000000 0.000000 1.325563 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.657786 2 8 0 0.000000 0.000000 0.493340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.6272289 55.6272289 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.0657907691 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.64D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=959134. 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(RHF) = -112.734337221 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0041 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1241472097D-01 E2= -0.3806720230D-01 alpha-beta T2 = 0.6980071523D-01 E2= -0.2107436838D+00 beta-beta T2 = 0.1241472097D-01 E2= -0.3806720230D-01 ANorm= 0.1046245744D+01 E2 = -0.2868780884D+00 EUMP2 = -0.11302121530940D+03 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 symmetry-blocked form, NReq=941971. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.63D-02 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.00D-03 Max=3.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-03 Max=1.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.27D-04 Max=2.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.50D-05 Max=4.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.43D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-07 Max=1.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.50D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.87D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-10 Max=6.26D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=8.40D-12 Max=4.67D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 6 0.000000000 0.000000000 -0.000055336 2 8 0.000000000 0.000000000 0.000055336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055336 RMS 0.000031948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055336 RMS 0.000055336 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 4 5 DE= -3.39D-06 DEPred=-1.73D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-03 DXNew= 1.0142D+00 7.3922D-03 Trust test= 1.96D+00 RLast= 2.46D-03 DXMaxT set to 6.03D-01 The second derivative matrix: R1 R1 1.16000 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.16000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15999877D+00 Quartic linear search produced a step of -0.01926. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17531 0.00006 0.00005 0.00000 0.00005 2.17536 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.319815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1511 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.174437 2 8 0 0.000000 0.000000 1.325563 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.657786 2 8 0 0.000000 0.000000 0.493340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.6272289 55.6272289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.67529 -11.37043 -1.50306 -0.79472 -0.62304 Alpha occ. eigenvalues -- -0.62304 -0.55023 Alpha virt. eigenvalues -- 0.15211 0.15211 0.40755 0.73353 0.73353 Alpha virt. eigenvalues -- 0.75506 0.98466 1.07007 1.20795 1.20795 Alpha virt. eigenvalues -- 1.60077 1.75696 1.75696 1.82446 1.82446 Alpha virt. eigenvalues -- 2.24866 2.24866 2.72168 2.92688 2.92688 Alpha virt. eigenvalues -- 3.31304 4.07655 4.29164 Condensed to atoms (all electrons): 1 2 1 C 5.092178 0.599582 2 O 0.599582 7.708659 Mulliken charges: 1 1 C 0.308241 2 O -0.308241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308241 2 O -0.308241 Electronic spatial extent (au): = 40.0592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4419 Tot= 0.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9769 YY= -9.9769 ZZ= -12.1055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7095 YY= 0.7095 ZZ= -1.4191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.6461 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8402 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8402 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9506 YYYY= -7.9506 ZZZZ= -35.7447 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6502 XXZZ= -6.6468 YYZZ= -6.6468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.206579076912D+01 E-N=-3.095896461110D+02 KE= 1.122690183725D+02 Symmetry A1 KE= 1.043776057834D+02 Symmetry A2 KE= 5.313004476168D-51 Symmetry B1 KE= 3.945706294544D+00 Symmetry B2 KE= 3.945706294544D+00 B after Tr= 0.000000 0.000000 0.047091 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 Variables: B1=1.15112602 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C1O1\ZDANOVSKAIA\24-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Carbon monoxide (CO)\ \0,1\C,0.,0.,0.1744370456\O,0.,0.,1.3255630704\\Version=EM64L-G09RevD. 01\State=1-SG\HF=-112.7343372\MP2=-113.0212153\RMSD=8.430e-09\RMSF=3.1 95e-05\Dipole=0.,0.,0.073816\PG=C*V [C*(C1O1)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:33:49 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" -------------------- Carbon monoxide (CO) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.1744370456 O,0,0.,0.,1.3255630704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1511 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 6 0 0.000000 0.000000 0.174437 2 8 0 0.000000 0.000000 1.325563 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.657786 2 8 0 0.000000 0.000000 0.493340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 55.6272289 55.6272289 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.0657907691 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.64D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/377239/Gau-5993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=959134. 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(RHF) = -112.734337221 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0041 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 31234 words. Estimated scratch disk usage= 926050 words. Actual scratch disk usage= 926050 words. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1241472092D-01 E2= -0.3806720222D-01 alpha-beta T2 = 0.6980071494D-01 E2= -0.2107436833D+00 beta-beta T2 = 0.1241472092D-01 E2= -0.3806720222D-01 ANorm= 0.1046245744D+01 E2 = -0.2868780877D+00 EUMP2 = -0.11302121530873D+03 G2DrvN: will do 3 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=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 symmetry-blocked form, NReq=941933. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 9. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D+00 1.18D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 5.52D-01 3.42D-01. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 6.97D-03 3.24D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 4.59D-05 2.34D-03. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 2.04D-07 1.68D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.61D-09 2.08D-05. 6 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 1.07D-11 9.54D-07. 3 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 3.69D-14 6.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 6 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 51842 In DefCFB: NBatch= 1 ICI= 7 ICA= 23 LFMax= 23 Large arrays: LIAPS= 579600 LIARS= 507150 words. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33381435 LASXX= 75579 LTotXX= 75579 LenRXX= 75579 LTotAB= 83377 MaxLAS= 97650 LenRXY= 97650 NonZer= 151158 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 959149 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1241472092D-01 E2= -0.3806720222D-01 alpha-beta T2 = 0.6980071494D-01 E2= -0.2107436833D+00 beta-beta T2 = 0.1241472092D-01 E2= -0.3806720222D-01 ANorm= 0.1479614921D+01 E2 = -0.2868780877D+00 EUMP2 = -0.11302121530873D+03 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.63D-02 Max=1.23D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.00D-03 Max=3.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-03 Max=1.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.27D-04 Max=2.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.50D-05 Max=4.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.43D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.07D-07 Max=1.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.50D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.87D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.41D-10 Max=6.26D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=8.40D-12 Max=4.67D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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. R2 and R3 integrals will be kept in memory, NReq= 1036690. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 28 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.67529 -11.37043 -1.50306 -0.79472 -0.62304 Alpha occ. eigenvalues -- -0.62304 -0.55023 Alpha virt. eigenvalues -- 0.15211 0.15211 0.40755 0.73353 0.73353 Alpha virt. eigenvalues -- 0.75506 0.98466 1.07007 1.20795 1.20795 Alpha virt. eigenvalues -- 1.60077 1.75696 1.75696 1.82446 1.82446 Alpha virt. eigenvalues -- 2.24866 2.24866 2.72168 2.92688 2.92688 Alpha virt. eigenvalues -- 3.31304 4.07655 4.29164 Condensed to atoms (all electrons): 1 2 1 C 5.092178 0.599582 2 O 0.599582 7.708659 Mulliken charges: 1 1 C 0.308241 2 O -0.308241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308241 2 O -0.308241 APT charges: 1 1 C 0.119314 2 O -0.119314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.119314 2 O -0.119314 Electronic spatial extent (au): = 40.0592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4419 Tot= 0.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9769 YY= -9.9769 ZZ= -12.1055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7095 YY= 0.7095 ZZ= -1.4191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.6461 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8402 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8402 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9506 YYYY= -7.9506 ZZZZ= -35.7447 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6502 XXZZ= -6.6468 YYZZ= -6.6468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.206579076912D+01 E-N=-3.095896461594D+02 KE= 1.122690183974D+02 Symmetry A1 KE= 1.043776058227D+02 Symmetry A2 KE= 1.238256569432D-50 Symmetry B1 KE= 3.945706287348D+00 Symmetry B2 KE= 3.945706287348D+00 Exact polarizability: 7.940 0.000 7.940 0.000 0.000 13.260 Approx polarizability: 6.989 0.000 6.989 0.000 0.000 13.328 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.9017 -9.9017 0.0008 0.0009 0.0016 2119.3729 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1544601 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 SG Frequencies -- 2119.3729 Red. masses -- 13.4388 Frc consts -- 35.5651 IR Inten -- 25.7809 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 32.443486 32.443486 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.66968 Rotational constant (GHZ): 55.627229 Zero-point vibrational energy 12676.7 (Joules/Mol) 3.02980 (Kcal/Mol) Vibrational temperatures: 3049.30 (Kelvin) Zero-point correction= 0.004828 (Hartree/Particle) Thermal correction to Energy= 0.007189 Thermal correction to Enthalpy= 0.008133 Thermal correction to Gibbs Free Energy= -0.014332 Sum of electronic and zero-point Energies= -113.016387 Sum of electronic and thermal Energies= -113.014026 Sum of electronic and thermal Enthalpies= -113.013082 Sum of electronic and thermal Free Energies= -113.035547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.511 4.976 47.282 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.358 Vibrational 3.030 0.008 0.001 Q Log10(Q) Ln(Q) Total Bot 0.391032D+07 6.592212 15.179129 Total V=0 0.650227D+09 8.813065 20.292832 Vib (Bot) 0.601399D-02 -2.220837 -5.113667 Vib (V=0) 0.100004D+01 0.000016 0.000036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.111680D+03 2.047975 4.715637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000055338 2 8 0.000000000 0.000000000 0.000055338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055338 RMS 0.000031949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055338 RMS 0.000055338 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 R1 1.16544 ITU= 0 Eigenvalues --- 1.16544 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17531 0.00006 0.00000 0.00005 0.00005 2.17536 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.313784D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1511 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C1O1\ZDANOVSKAIA\24-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\Carbon monoxide (CO)\\0,1\C,0.,0.,0.1744370456\O,0.,0.,1.325563 0704\\Version=EM64L-G09RevD.01\State=1-SG\HF=-112.7343372\MP2=-113.021 2153\RMSD=6.259e-10\RMSF=3.195e-05\ZeroPoint=0.0048283\Thermal=0.00718 91\Dipole=0.,0.,0.0738159\DipoleDeriv=-0.0339335,0.,0.,0.,-0.0339335,0 .,0.,0.,0.4258095,0.0339335,0.,0.,0.,0.0339335,0.,0.,0.,-0.4258095\Pol ar=7.9400886,0.,7.9400886,0.,0.,13.2604148\PG=C*V [C*(C1O1)]\NImag=0\\ -0.00002544,0.,-0.00002544,0.,0.,1.16544079,0.00002544,0.,0.,-0.000025 44,0.,0.00002544,0.,0.,-0.00002544,0.,0.,-1.16544079,0.,0.,1.16544079\ \0.,0.,0.00005534,0.,0.,-0.00005534\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:33:53 2019.