Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124566/Gau-7394.inp" -scrdir="/scratch/webmo-13362/124566/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7395. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----- Water ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.94199 B2 0.94199 A1 105.48161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.942 estimate D2E/DX2 ! ! R2 R(1,3) 0.942 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.4816 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.941993 3 1 0 0.907814 0.000000 -0.251445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.941993 0.000000 3 H 0.941993 1.499473 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.114061 2 1 0 0.000000 0.749737 -0.456242 3 1 0 0.000000 -0.749737 -0.456242 --------------------------------------------------------------------- Rotational constants (GHZ): 868.0334583 446.0512189 294.6441648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3411270160 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.93D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1162840. 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) = -76.0542004844 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0001 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 2 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 38 NOA= 4 NOB= 4 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 6 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7448703437D-02 E2= -0.2984185444D-01 alpha-beta T2 = 0.4260992084D-01 E2= -0.1751657028D+00 beta-beta T2 = 0.7448703437D-02 E2= -0.2984185444D-01 ANorm= 0.1028351753D+01 E2 = -0.2348494117D+00 EUMP2 = -0.76289049896126D+02 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1145267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.91D-03 Max=5.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.97D-04 Max=4.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.11D-04 Max=2.06D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.01D-05 Max=5.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.03D-06 Max=3.88D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-06 Max=6.75D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.32D-07 Max=1.19D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.15D-08 Max=2.32D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.91D-10 Max=2.45D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.95D-11 Max=1.25D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56326 -1.36183 -0.73008 -0.58639 -0.51093 Alpha virt. eigenvalues -- 0.14764 0.21426 0.23973 0.24555 0.26156 Alpha virt. eigenvalues -- 0.30146 0.67465 0.69765 1.15075 1.17841 Alpha virt. eigenvalues -- 1.24300 1.38007 1.39769 1.52376 1.53054 Alpha virt. eigenvalues -- 1.91776 1.97143 2.00237 2.34251 2.35057 Alpha virt. eigenvalues -- 2.63149 2.72659 2.80180 3.22038 3.39183 Alpha virt. eigenvalues -- 5.49372 5.95213 6.50583 7.31912 7.34244 Alpha virt. eigenvalues -- 7.41091 7.46808 7.62401 51.57728 Condensed to atoms (all electrons): 1 2 3 1 O 7.886859 0.337964 0.337964 2 H 0.337964 0.404336 -0.023695 3 H 0.337964 -0.023695 0.404336 Mulliken charges: 1 1 O -0.562788 2 H 0.281394 3 H 0.281394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.2874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1303 Tot= 2.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5577 YY= -4.2253 ZZ= -6.2599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5434 YY= 1.7890 ZZ= -0.2456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4959 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4120 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6246 YYYY= -5.6992 ZZZZ= -7.0341 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3532 XXZZ= -2.3296 YYZZ= -1.7904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.341127016024D+00 E-N=-1.993342123979D+02 KE= 7.604852466761D+01 Symmetry A1 KE= 6.796791881539D+01 Symmetry A2 KE=-3.318266373918D-19 Symmetry B1 KE= 4.472648562928D+00 Symmetry B2 KE= 3.607957289299D+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 8 -0.021085105 0.000000000 -0.016038827 2 1 -0.000161143 0.000000000 0.022090801 3 1 0.021246248 0.000000000 -0.006051974 ------------------------------------------------------------------- Cartesian Forces: Max 0.022090801 RMS 0.013653996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022090801 RMS 0.018037823 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.59534 R2 0.00000 0.59534 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.59534 0.59534 RFO step: Lambda=-1.63542594D-03 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02675469 RMS(Int)= 0.00002087 Iteration 2 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.31D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78011 0.02209 0.00000 0.03700 0.03700 1.81711 R2 1.78011 0.02209 0.00000 0.03700 0.03700 1.81711 A1 1.84100 0.00029 0.00000 0.00177 0.00177 1.84278 Item Value Threshold Converged? Maximum Force 0.022091 0.000450 NO RMS Force 0.018038 0.000300 NO Maximum Displacement 0.028480 0.001800 NO RMS Displacement 0.026765 0.001200 NO Predicted change in Energy=-8.199550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005930 0.000000 -0.004511 2 1 0 -0.006783 0.000000 0.957063 3 1 0 0.920527 0.000000 -0.262005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961575 0.000000 3 H 0.961575 1.531676 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116296 2 1 0 0.000000 0.765838 -0.465183 3 1 0 0.000000 -0.765838 -0.465183 --------------------------------------------------------------------- Rotational constants (GHZ): 834.9870072 427.4920863 282.7376228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1506671738 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.31D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/124566/Gau-7395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1162840. 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) = -76.0534368860 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0011 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 2 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 38 NOA= 4 NOB= 4 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 6 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7593837276D-02 E2= -0.3000661472D-01 alpha-beta T2 = 0.4360996946D-01 E2= -0.1764211992D+00 beta-beta T2 = 0.7593837276D-02 E2= -0.3000661472D-01 ANorm= 0.1028978933D+01 E2 = -0.2364344286D+00 EUMP2 = -0.76289871314608D+02 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1145229. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.11D-03 Max=6.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.44D-04 Max=5.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.35D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.50D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.67D-06 Max=3.98D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-06 Max=7.65D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.57D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.50D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.31D-09 Max=3.02D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.35D-10 Max=2.76D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.31D-11 Max=1.58D-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 8 -0.002193317 0.000000000 -0.001668393 2 1 0.001246343 0.000000000 0.000637417 3 1 0.000946974 0.000000000 0.001030975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193317 RMS 0.001131052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265772 RMS 0.001407540 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-04 DEPred=-8.20D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 5.0454D-01 1.5709D-01 Trust test= 1.00D+00 RLast= 5.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58683 R2 -0.00851 0.58683 A1 0.03056 0.03056 0.16404 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15958 0.58278 0.59534 RFO step: Lambda=-3.41698040D-05 EMin= 1.59582724D-01 Quartic linear search produced a step of 0.02903. Iteration 1 RMS(Cart)= 0.00760883 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81711 0.00064 0.00107 0.00087 0.00194 1.81905 R2 1.81711 0.00064 0.00107 0.00087 0.00194 1.81905 A1 1.84278 -0.00227 0.00005 -0.01457 -0.01452 1.82826 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.007510 0.001800 NO RMS Displacement 0.007629 0.001200 NO Predicted change in Energy=-1.762019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.009205 0.000000 -0.007002 2 1 0 -0.003071 0.000000 0.955580 3 1 0 0.920089 0.000000 -0.258031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962602 0.000000 3 H 0.962602 1.524820 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117530 2 1 0 0.000000 0.762410 -0.470120 3 1 0 0.000000 -0.762410 -0.470120 --------------------------------------------------------------------- Rotational constants (GHZ): 817.5407222 431.3450091 282.3653930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1428244866 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.27D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/124566/Gau-7395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1162840. 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) = -76.0533330109 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0011 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 2 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 38 NOA= 4 NOB= 4 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 6 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7604303468D-02 E2= -0.3001912991D-01 alpha-beta T2 = 0.4368416958D-01 E2= -0.1765190010D+00 beta-beta T2 = 0.7604303468D-02 E2= -0.3001912991D-01 ANorm= 0.1029025158D+01 E2 = -0.2365572608D+00 EUMP2 = -0.76289890271723D+02 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1145267. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.12D-03 Max=6.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.49D-04 Max=5.33D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.55D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.74D-06 Max=3.97D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-06 Max=7.78D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.57D-07 Max=1.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.51D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.32D-09 Max=3.05D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.38D-10 Max=2.77D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.34D-11 Max=1.60D-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 8 -0.000144357 0.000000000 -0.000109808 2 1 0.000089887 0.000000000 0.000031624 3 1 0.000054470 0.000000000 0.000078184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144357 RMS 0.000075319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163140 RMS 0.000097788 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-05 DEPred=-1.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4331D-02 Trust test= 1.08D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58546 R2 -0.00988 0.58546 A1 0.03534 0.03534 0.15426 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14841 0.58143 0.59534 RFO step: Lambda= 0.00000000D+00 EMin= 1.48413202D-01 Quartic linear search produced a step of 0.07547. Iteration 1 RMS(Cart)= 0.00059036 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81905 0.00003 0.00015 -0.00002 0.00012 1.81918 R2 1.81905 0.00003 0.00015 -0.00002 0.00012 1.81918 A1 1.82826 -0.00016 -0.00110 -0.00001 -0.00111 1.82715 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-9.491499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9626 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.7514 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.009205 0.000000 -0.007002 2 1 0 -0.003071 0.000000 0.955580 3 1 0 0.920089 0.000000 -0.258031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962602 0.000000 3 H 0.962602 1.524820 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117530 2 1 0 0.000000 0.762410 -0.470120 3 1 0 0.000000 -0.762410 -0.470120 --------------------------------------------------------------------- Rotational constants (GHZ): 817.5407222 431.3450091 282.3653930 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56721 -1.35151 -0.71720 -0.58393 -0.50940 Alpha virt. eigenvalues -- 0.14406 0.21261 0.24072 0.24584 0.26036 Alpha virt. eigenvalues -- 0.30352 0.65936 0.67981 1.15653 1.18389 Alpha virt. eigenvalues -- 1.24308 1.37399 1.39315 1.52404 1.53675 Alpha virt. eigenvalues -- 1.90967 1.96566 1.98852 2.33002 2.33199 Alpha virt. eigenvalues -- 2.62928 2.69907 2.79669 3.17697 3.35249 Alpha virt. eigenvalues -- 5.49079 5.92865 6.41348 7.32144 7.34342 Alpha virt. eigenvalues -- 7.41498 7.46519 7.64113 51.55033 Condensed to atoms (all electrons): 1 2 3 1 O 7.903555 0.331418 0.331418 2 H 0.331418 0.407892 -0.022505 3 H 0.331418 -0.022505 0.407892 Mulliken charges: 1 1 O -0.566391 2 H 0.283196 3 H 0.283196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.5548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1625 Tot= 2.1625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6057 YY= -4.2096 ZZ= -6.2488 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5843 YY= 1.8117 ZZ= -0.2274 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5020 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4777 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6871 YYYY= -5.8549 ZZZZ= -7.1825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4078 XXZZ= -2.3707 YYZZ= -1.8026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.142824486636D+00 E-N=-1.989009755957D+02 KE= 7.596717573968D+01 Symmetry A1 KE= 6.793321966428D+01 Symmetry A2 KE= 3.143106515218D-34 Symmetry B1 KE= 4.476699674141D+00 Symmetry B2 KE= 3.557256401265D+00 B after Tr= 0.012176 0.000000 0.009262 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96260176 B2=0.96260176 A1=104.75137208 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-311+G(2d,p)\H2O1\ZDANOVSKAIA\23-Ma y-2017\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Water\\0,1\ O,-0.009204695,0.,-0.0070017441\H,-0.0030705147,0.,0.9555804692\H,0.92 00887398,0.,-0.2580313392\\Version=EM64L-G09RevD.01\State=1-A1\HF=-76. 053333\MP2=-76.2898903\RMSD=4.451e-09\RMSF=7.532e-05\Dipole=0.663931,0 .,0.5050331\PG=C02V [C2(O1),SGV(H2)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 20:36:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/124566/Gau-7395.chk" ----- Water ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.009204695,0.,-0.0070017441 H,0,-0.0030705147,0.,0.9555804692 H,0,0.9200887398,0.,-0.2580313392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9626 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.7514 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 8 0 -0.009205 0.000000 -0.007002 2 1 0 -0.003071 0.000000 0.955580 3 1 0 0.920089 0.000000 -0.258031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962602 0.000000 3 H 0.962602 1.524820 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117530 2 1 0 0.000000 0.762410 -0.470120 3 1 0 0.000000 -0.762410 -0.470120 --------------------------------------------------------------------- Rotational constants (GHZ): 817.5407222 431.3450091 282.3653930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1428244866 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.27D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/124566/Gau-7395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1162840. 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) = -76.0533330109 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0011 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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: 2 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 38 NOA= 4 NOB= 4 NVA= 34 NVB= 34 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 34510 words. Estimated scratch disk usage= 991399 words. Actual scratch disk usage= 991399 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 6 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7604303483D-02 E2= -0.3001912996D-01 alpha-beta T2 = 0.4368416964D-01 E2= -0.1765190011D+00 beta-beta T2 = 0.7604303483D-02 E2= -0.3001912996D-01 ANorm= 0.1029025158D+01 E2 = -0.2365572610D+00 EUMP2 = -0.76289890271922D+02 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1145229. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 1.42D-15 8.33D-09 XBig12= 1.50D+00 7.14D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.42D-15 8.33D-09 XBig12= 9.65D-02 1.22D-01. 9 vectors produced by pass 2 Test12= 1.42D-15 8.33D-09 XBig12= 2.18D-03 1.62D-02. 9 vectors produced by pass 3 Test12= 1.42D-15 8.33D-09 XBig12= 2.93D-05 2.01D-03. 9 vectors produced by pass 4 Test12= 1.42D-15 8.33D-09 XBig12= 3.67D-07 2.14D-04. 9 vectors produced by pass 5 Test12= 1.42D-15 8.33D-09 XBig12= 1.73D-09 1.53D-05. 7 vectors produced by pass 6 Test12= 1.42D-15 8.33D-09 XBig12= 3.89D-12 6.40D-07. 2 vectors produced by pass 7 Test12= 1.42D-15 8.33D-09 XBig12= 1.94D-14 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 63 with 9 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= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 57800 In DefCFB: NBatch= 1 ICI= 5 ICA= 34 LFMax= 34 Large arrays: LIAPS= 1087320 LIARS= 1414910 words. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 268249992 LASXX= 131635 LTotXX= 131635 LenRXX= 273385 LTotAB= 141750 MaxLAS= 138645 LenRXY= 0 NonZer= 405020 LenScr= 1214464 LnRSAI= 138645 LnScr1= 785920 LExtra= 0 Total= 2412414 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7604303483D-02 E2= -0.3001912996D-01 alpha-beta T2 = 0.4368416964D-01 E2= -0.1765190011D+00 beta-beta T2 = 0.7604303483D-02 E2= -0.3001912996D-01 ANorm= 0.1455261335D+01 E2 = -0.2365572610D+00 EUMP2 = -0.76289890271922D+02 IDoAtm=111 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=7.12D-03 Max=6.08D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.49D-04 Max=5.33D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.55D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.74D-06 Max=3.97D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.46D-06 Max=7.78D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.57D-07 Max=1.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.51D-08 Max=2.63D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.32D-09 Max=3.05D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.38D-10 Max=2.77D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.34D-11 Max=1.60D-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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 1562182. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56721 -1.35151 -0.71720 -0.58393 -0.50940 Alpha virt. eigenvalues -- 0.14406 0.21261 0.24072 0.24584 0.26036 Alpha virt. eigenvalues -- 0.30352 0.65936 0.67981 1.15653 1.18389 Alpha virt. eigenvalues -- 1.24308 1.37399 1.39315 1.52404 1.53675 Alpha virt. eigenvalues -- 1.90967 1.96566 1.98852 2.33002 2.33199 Alpha virt. eigenvalues -- 2.62928 2.69907 2.79669 3.17697 3.35249 Alpha virt. eigenvalues -- 5.49079 5.92865 6.41348 7.32144 7.34342 Alpha virt. eigenvalues -- 7.41498 7.46519 7.64113 51.55033 Condensed to atoms (all electrons): 1 2 3 1 O 7.903555 0.331418 0.331418 2 H 0.331418 0.407892 -0.022505 3 H 0.331418 -0.022505 0.407892 Mulliken charges: 1 1 O -0.566391 2 H 0.283196 3 H 0.283196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.566546 2 H 0.283273 3 H 0.283273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.5548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1625 Tot= 2.1625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6057 YY= -4.2096 ZZ= -6.2488 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5843 YY= 1.8117 ZZ= -0.2274 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5020 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4777 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6871 YYYY= -5.8549 ZZZZ= -7.1825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4078 XXZZ= -2.3707 YYZZ= -1.8026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.142824486636D+00 E-N=-1.989009756070D+02 KE= 7.596717574641D+01 Symmetry A1 KE= 6.793321965291D+01 Symmetry A2 KE= 2.050184788002D-35 Symmetry B1 KE= 4.476699665086D+00 Symmetry B2 KE= 3.557256428413D+00 Exact polarizability: 6.996 0.000 8.160 0.000 0.000 6.802 Approx polarizability: 4.632 0.000 6.593 0.000 0.000 5.304 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 --- -49.1023 -22.0088 0.0012 0.0016 0.0016 23.0725 Low frequencies --- 1603.3915 3832.3031 3959.5315 Diagonal vibrational polarizability: 0.0000000 0.1240662 0.8406698 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1603.3915 3832.3031 3959.5315 Red. masses -- 1.0830 1.0449 1.0821 Frc consts -- 1.6404 9.0414 9.9956 IR Inten -- 78.2286 11.8921 72.2783 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.59 -0.39 0.00 -0.56 0.43 3 1 0.00 0.43 -0.56 0.00 -0.59 -0.39 0.00 -0.56 -0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.20752 4.18399 6.39151 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 39.23572 20.70127 13.55139 Rotational constants (GHZ): 817.54072 431.34501 282.36539 Zero-point vibrational energy 56195.9 (Joules/Mol) 13.43115 (Kcal/Mol) Vibrational temperatures: 2306.92 5513.82 5696.88 (Kelvin) Zero-point correction= 0.021404 (Hartree/Particle) Thermal correction to Energy= 0.024240 Thermal correction to Enthalpy= 0.025184 Thermal correction to Gibbs Free Energy= 0.003759 Sum of electronic and zero-point Energies= -76.268486 Sum of electronic and thermal Energies= -76.265651 Sum of electronic and thermal Enthalpies= -76.264706 Sum of electronic and thermal Free Energies= -76.286132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.211 6.014 45.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.478 Vibrational 13.433 0.052 0.008 Q Log10(Q) Ln(Q) Total Bot 0.186729D-01 -1.728788 -3.980681 Total V=0 0.130708D+09 8.116302 18.688475 Vib (Bot) 0.142922D-09 -9.844900 -22.668720 Vib (V=0) 0.100044D+01 0.000189 0.000436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.434877D+02 1.638366 3.772477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000144359 0.000000000 -0.000109809 2 1 0.000089888 0.000000000 0.000031624 3 1 0.000054471 0.000000000 0.000078185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144359 RMS 0.000075320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163141 RMS 0.000097789 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.54545 R2 -0.00870 0.54545 A1 0.03062 0.03062 0.15386 ITU= 0 Eigenvalues --- 0.14902 0.54159 0.55415 Angle between quadratic step and forces= 6.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059080 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81905 0.00003 0.00000 0.00012 0.00012 1.81918 R2 1.81905 0.00003 0.00000 0.00012 0.00012 1.81918 A1 1.82826 -0.00016 0.00000 -0.00111 -0.00111 1.82715 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-9.446252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9626 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.7514 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RMP2-FC\6-311+G(2d,p)\H2O1\ZDANOVSKAIA\23-Ma y-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-3 11+G(2d,p) Freq\\Water\\0,1\O,-0.009204695,0.,-0.0070017441\H,-0.00307 05147,0.,0.9555804692\H,0.9200887398,0.,-0.2580313392\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-76.053333\MP2=-76.2898903\RMSD=1.419e-09\RMSF =7.532e-05\ZeroPoint=0.0214039\Thermal=0.0242396\Dipole=0.663931,0.,0. 5050331\DipoleDeriv=-0.4528835,0.,0.0770664,0.,-0.7511798,0.,0.0770664 ,0.,-0.4955751,0.2886354,0.,-0.0671394,0.,0.3755899,0.,-0.0443798,0.,0 .1855939,0.1642481,0.,-0.0099271,0.,0.3755899,0.,-0.0326867,0.,0.30998 12\Polar=7.2995741,0.,6.9955519,-0.6546841,0.,7.6622415\PG=C02V [C2(O1 ),SGV(H2)]\NImag=0\\0.54093775,0.,-0.00016333,-0.11729691,0.,0.6059153 0,-0.04207986,0.,-0.03558545,0.04628668,0.,0.00008166,0.,0.,-0.0000306 8,0.02636446,0.,-0.53134666,-0.01360349,0.,0.54564326,-0.49885788,0.,0 .15288236,-0.00420682,0.,-0.01276098,0.50306470,0.,0.00008166,0.,0.,-0 .00005098,0.,0.,-0.00003068,0.09093245,0.,-0.07456864,0.04918894,0.,-0 .01429660,-0.14012139,0.,0.08886524\\0.00014436,0.,0.00010981,-0.00008 989,0.,-0.00003162,-0.00005447,0.,-0.00007818\\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 20:37:02 2017.