Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567313/Gau-30556.inp" -scrdir="/scratch/webmo-5066/567313/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30557. 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 24-May-2016 ****************************************** %NProcShared=4 Will use up to 4 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; -------------------- Acetic Acid (C2H4O2) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.50827 B2 1.35854 B3 0.97574 B4 1.21018 B5 1.09018 B6 1.09504 B7 1.09512 A1 111.3674 A2 105.88165 A3 126.16572 A4 109.49185 A5 110.02843 A6 109.98402 D1 -179.94226 D2 -179.94286 D3 -179.65215 D4 -58.62633 D5 59.40326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 estimate D2E/DX2 ! ! R2 R(1,6) 1.0902 estimate D2E/DX2 ! ! R3 R(1,7) 1.095 estimate D2E/DX2 ! ! R4 R(1,8) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3585 estimate D2E/DX2 ! ! R6 R(2,5) 1.2102 estimate D2E/DX2 ! ! R7 R(3,4) 0.9757 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4918 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.0284 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.984 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.0123 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.9693 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3301 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3674 estimate D2E/DX2 ! ! A8 A(1,2,5) 126.1657 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.4669 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.8816 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.6521 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.405 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -58.6263 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 121.4308 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 59.4033 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.5396 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9423 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0031 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 35 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 6 0 0.000000 0.000000 1.508268 3 8 0 1.265155 0.000000 2.003247 4 1 0 1.171877 -0.000946 2.974513 5 8 0 -0.976994 -0.000974 2.222423 6 1 0 -1.027685 0.006239 -0.363765 7 1 0 0.535620 0.878393 -0.375037 8 1 0 0.523846 -0.885889 -0.374266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508268 0.000000 3 O 2.369307 1.358537 0.000000 4 H 3.197034 1.877011 0.975736 0.000000 5 O 2.427690 1.210179 2.252836 2.276683 0.000000 6 H 1.090184 2.135576 3.295437 3.997778 2.586694 7 H 1.095041 2.145996 2.638187 3.521015 3.131786 8 H 1.095121 2.145496 2.643276 3.523832 3.127041 6 7 8 6 H 0.000000 7 H 1.790168 0.000000 8 H 1.789763 1.764322 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397303 -0.110734 -0.000039 2 6 0 0.092322 0.125679 -0.000378 3 8 0 0.779489 -1.046252 -0.000022 4 1 0 1.724129 -0.801886 0.000671 5 8 0 0.644510 1.202537 0.000075 6 1 0 -1.917657 0.847227 -0.006576 7 1 0 -1.683892 -0.698869 -0.878150 8 1 0 -1.684688 -0.686415 0.886128 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2772781 9.4084665 5.2979142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7305795665 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 ExpMin= 4.38D-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. 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. DSYEVD-2 returned Info= 4588 IAlg= 4 N= 132 NDim= 132 NE2= 253722 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -227.886919208 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0016 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40130028D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 5 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 6 to 6 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 7 to 7 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 8 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 9 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 10 to 10 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 11 to 11 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 12 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 13 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 14 to 14 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 15 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 16 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2746554791D-01 E2= -0.9464750474D-01 alpha-beta T2 = 0.1518177516D+00 E2= -0.5399210802D+00 beta-beta T2 = 0.2746554791D-01 E2= -0.9464750474D-01 ANorm= 0.1098521209D+01 E2 = -0.7292160896D+00 EUMP2 = -0.22861613529810D+03 IDoAtm=11111111 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=5.65D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.60D-04 Max=8.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=3.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.38D-05 Max=7.16D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.45D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.37D-06 Max=6.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=8.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-07 Max=2.01D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.41D-08 Max=3.53D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.51D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-09 Max=5.07D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.64D-10 Max=1.41D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-10 Max=1.69D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.54D-11 Max=1.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61711 -20.55507 -11.39537 -11.25038 -1.46686 Alpha occ. eigenvalues -- -1.36400 -1.02771 -0.82447 -0.70911 -0.68278 Alpha occ. eigenvalues -- -0.65058 -0.58767 -0.57471 -0.56235 -0.48581 Alpha occ. eigenvalues -- -0.45815 Alpha virt. eigenvalues -- 0.06496 0.08288 0.10353 0.10486 0.12741 Alpha virt. eigenvalues -- 0.13155 0.13542 0.16712 0.18213 0.23840 Alpha virt. eigenvalues -- 0.25638 0.26371 0.28232 0.31901 0.32095 Alpha virt. eigenvalues -- 0.33328 0.35403 0.35494 0.36951 0.40798 Alpha virt. eigenvalues -- 0.42100 0.43522 0.51763 0.54434 0.57625 Alpha virt. eigenvalues -- 0.62153 0.68066 0.68860 0.73124 0.73810 Alpha virt. eigenvalues -- 0.78889 0.81790 0.83814 0.84291 0.87683 Alpha virt. eigenvalues -- 0.95343 0.98227 1.02854 1.12691 1.18322 Alpha virt. eigenvalues -- 1.18405 1.21240 1.24668 1.27049 1.30800 Alpha virt. eigenvalues -- 1.33687 1.37288 1.37870 1.40799 1.48712 Alpha virt. eigenvalues -- 1.55339 1.64188 1.67783 1.69290 1.77163 Alpha virt. eigenvalues -- 1.83081 1.83802 1.93151 1.94009 2.02462 Alpha virt. eigenvalues -- 2.10234 2.17906 2.19037 2.21843 2.32843 Alpha virt. eigenvalues -- 2.38845 2.40798 2.51748 2.52889 2.62307 Alpha virt. eigenvalues -- 2.63767 2.66855 2.71113 2.80912 2.91223 Alpha virt. eigenvalues -- 2.94190 2.97190 3.02715 3.14719 3.20163 Alpha virt. eigenvalues -- 3.24282 3.48681 3.52688 3.64321 3.69027 Alpha virt. eigenvalues -- 3.69314 3.70447 3.80980 3.82125 3.88193 Alpha virt. eigenvalues -- 3.96799 4.04222 4.26144 4.57068 4.63376 Alpha virt. eigenvalues -- 4.76999 5.51140 5.61332 5.75258 5.97886 Alpha virt. eigenvalues -- 6.29914 6.63454 7.30360 7.34837 7.39195 Alpha virt. eigenvalues -- 7.50098 7.53164 7.62654 7.67099 7.76002 Alpha virt. eigenvalues -- 7.81632 7.89217 25.10558 25.18102 51.61488 Alpha virt. eigenvalues -- 51.69545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039741 0.187927 -0.113674 0.012051 -0.024973 0.444207 2 C 0.187927 4.593254 0.318143 -0.037095 0.393330 -0.056264 3 O -0.113674 0.318143 8.053990 0.309311 -0.069462 0.006113 4 H 0.012051 -0.037095 0.309311 0.369856 0.021002 -0.000253 5 O -0.024973 0.393330 -0.069462 0.021002 8.249898 0.000190 6 H 0.444207 -0.056264 0.006113 -0.000253 0.000190 0.495717 7 H 0.419312 -0.039295 -0.000049 -0.000277 0.000930 -0.022415 8 H 0.418329 -0.038496 -0.000011 -0.000282 0.000838 -0.022306 7 8 1 C 0.419312 0.418329 2 C -0.039295 -0.038496 3 O -0.000049 -0.000011 4 H -0.000277 -0.000282 5 O 0.000930 0.000838 6 H -0.022415 -0.022306 7 H 0.516911 -0.024973 8 H -0.024973 0.516915 Mulliken charges: 1 1 C -0.382920 2 C 0.678497 3 O -0.504361 4 H 0.325687 5 O -0.571753 6 H 0.155009 7 H 0.149855 8 H 0.149985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071930 2 C 0.678497 3 O -0.178674 5 O -0.571753 Electronic spatial extent (au): = 255.3132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9857 Y= -1.7263 Z= 0.0010 Tot= 1.9879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8178 YY= -29.2198 ZZ= -23.2918 XY= -2.3755 XZ= 0.0010 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9587 YY= -5.4433 ZZ= 0.4846 XY= -2.3755 XZ= 0.0010 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6534 YYY= -2.3839 ZZZ= 0.0172 XYY= -1.9132 XXY= -5.1048 XXZ= 0.0070 XZZ= 0.6596 YZZ= -0.8106 YYZ= -0.0139 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8264 YYYY= -128.2664 ZZZZ= -27.2719 XXXY= -12.3605 XXXZ= 0.0094 YYYX= -4.2964 YYYZ= 0.0093 ZZZX= -0.0310 ZZZY= -0.0056 XXYY= -44.1663 XXZZ= -31.1478 YYZZ= -24.6430 XXYZ= -0.0125 YYXZ= 0.0324 ZZXY= 1.1973 N-N= 1.207305795665D+02 E-N=-7.783344673937D+02 KE= 2.275237550495D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000485764 0.000008384 0.000057399 2 6 -0.000735082 -0.000082352 -0.003981178 3 8 0.000896405 0.000016591 0.003067933 4 1 0.000314716 0.000003278 -0.003459639 5 8 -0.000292284 0.000032366 -0.000657404 6 1 0.002099138 -0.000008946 0.001191948 7 1 -0.001399949 -0.001917112 0.001882977 8 1 -0.001368707 0.001947790 0.001897964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981178 RMS 0.001629373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005030289 RMS 0.001642539 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00657 0.01027 0.02240 0.07366 0.07440 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.31525 0.34228 0.34236 0.34791 Eigenvalues --- 0.52222 0.53244 0.99870 RFO step: Lambda=-2.07755579D-04 EMin= 6.56573680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960916 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85021 -0.00503 0.00000 -0.01595 -0.01595 2.83427 R2 2.06015 -0.00238 0.00000 -0.00683 -0.00683 2.05332 R3 2.06933 -0.00287 0.00000 -0.00837 -0.00837 2.06096 R4 2.06948 -0.00288 0.00000 -0.00841 -0.00841 2.06107 R5 2.56726 0.00099 0.00000 0.00185 0.00185 2.56911 R6 2.28691 -0.00015 0.00000 -0.00015 -0.00015 2.28676 R7 1.84387 -0.00347 0.00000 -0.00665 -0.00665 1.83722 A1 1.91099 -0.00019 0.00000 -0.00119 -0.00120 1.90979 A2 1.92036 -0.00110 0.00000 -0.00687 -0.00689 1.91347 A3 1.91958 -0.00112 0.00000 -0.00701 -0.00702 1.91256 A4 1.92008 0.00066 0.00000 0.00408 0.00407 1.92415 A5 1.91933 0.00067 0.00000 0.00417 0.00416 1.92349 A6 1.87326 0.00111 0.00000 0.00693 0.00691 1.88017 A7 1.94373 -0.00082 0.00000 -0.00328 -0.00329 1.94044 A8 2.20201 -0.00039 0.00000 -0.00157 -0.00157 2.20044 A9 2.13745 0.00122 0.00000 0.00486 0.00486 2.14231 A10 1.84798 -0.00003 0.00000 -0.00020 -0.00020 1.84778 D1 -3.13552 0.00001 0.00000 0.00098 0.00098 -3.13454 D2 0.00707 -0.00002 0.00000 -0.00159 -0.00159 0.00548 D3 -1.02322 0.00001 0.00000 0.00093 0.00092 -1.02230 D4 2.11937 -0.00002 0.00000 -0.00165 -0.00165 2.11772 D5 1.03678 0.00001 0.00000 0.00101 0.00101 1.03779 D6 -2.10381 -0.00001 0.00000 -0.00157 -0.00156 -2.10537 D7 -3.14058 -0.00001 0.00000 -0.00123 -0.00123 3.14137 D8 0.00005 0.00001 0.00000 0.00123 0.00124 0.00129 Item Value Threshold Converged? Maximum Force 0.005030 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.024200 0.001800 NO RMS Displacement 0.009610 0.001200 NO Predicted change in Energy=-1.039525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000148 -0.000112 0.003062 2 6 0 -0.001785 -0.000920 1.502891 3 8 0 1.265268 -0.000044 1.995698 4 1 0 1.174064 -0.000439 2.963627 5 8 0 -0.980752 -0.000646 2.214201 6 1 0 -1.024100 0.006386 -0.359583 7 1 0 0.535416 0.877090 -0.362231 8 1 0 0.523559 -0.884494 -0.362281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499830 0.000000 3 O 2.360323 1.359515 0.000000 4 H 3.184811 1.875199 0.972217 0.000000 5 O 2.418946 1.210099 2.256624 2.281419 0.000000 6 H 1.086571 2.124615 3.284599 3.984431 2.574158 7 H 1.090612 2.130297 2.619518 3.498465 3.115636 8 H 1.090672 2.129684 2.625347 3.502338 3.111655 6 7 8 6 H 0.000000 7 H 1.786119 0.000000 8 H 1.785755 1.761624 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389837 -0.116807 -0.000174 2 6 0 0.090119 0.126544 0.000468 3 8 0 0.780469 -1.044651 -0.000129 4 1 0 1.721092 -0.798819 0.000134 5 8 0 0.634557 1.207250 -0.000144 6 1 0 -1.912637 0.835702 -0.006902 7 1 0 -1.664257 -0.704143 -0.877194 8 1 0 -1.666097 -0.691958 0.884387 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2440405 9.5134730 5.3230719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9755200801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-5066/567313/Gau-30557.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000008 0.000024 -0.002382 Ang= -0.27 deg. ExpMin= 4.38D-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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -227.887299684 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40783993D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 5 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 6 to 6 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 7 to 7 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 8 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 9 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 10 to 10 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 11 to 11 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 12 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 13 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 14 to 14 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 15 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 16 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742512574D-01 E2= -0.9465032772D-01 alpha-beta T2 = 0.1514250862D+00 E2= -0.5396330582D+00 beta-beta T2 = 0.2742512574D-01 E2= -0.9465032772D-01 ANorm= 0.1098305667D+01 E2 = -0.7289337136D+00 EUMP2 = -0.22861623339792D+03 IDoAtm=11111111 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=5.64D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=8.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-04 Max=3.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.36D-05 Max=7.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.43D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.34D-06 Max=7.02D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=9.32D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.13D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.71D-08 Max=3.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.58D-08 Max=1.48D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.92D-09 Max=5.43D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.43D-10 Max=1.29D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-10 Max=2.18D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.99D-11 Max=5.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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=0 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 -0.000098489 -0.000096093 -0.000237475 2 6 -0.000771875 0.000293935 -0.001125693 3 8 0.000182422 -0.000086298 0.001010266 4 1 0.000255607 -0.000002808 -0.000082019 5 8 0.000344322 -0.000101498 0.000579454 6 1 0.000044492 -0.000007969 -0.000098158 7 1 0.000018834 0.000021349 -0.000001281 8 1 0.000024688 -0.000020618 -0.000045094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125693 RMS 0.000389354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965388 RMS 0.000309629 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.81D-05 DEPred=-1.04D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0471D-02 Trust test= 9.44D-01 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01034 0.02240 0.07408 0.07511 Eigenvalues --- 0.15420 0.16000 0.16000 0.16355 0.24887 Eigenvalues --- 0.25422 0.32984 0.34231 0.34659 0.35237 Eigenvalues --- 0.50983 0.53882 0.99881 RFO step: Lambda=-8.90895685D-06 EMin= 6.56522867D-03 Quartic linear search produced a step of -0.05663. Iteration 1 RMS(Cart)= 0.00245009 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83427 0.00038 0.00090 -0.00046 0.00045 2.83471 R2 2.05332 -0.00001 0.00039 -0.00071 -0.00032 2.05300 R3 2.06096 0.00003 0.00047 -0.00077 -0.00029 2.06067 R4 2.06107 0.00004 0.00048 -0.00072 -0.00025 2.06083 R5 2.56911 0.00074 -0.00010 0.00150 0.00140 2.57051 R6 2.28676 0.00006 0.00001 0.00004 0.00005 2.28681 R7 1.83722 -0.00011 0.00038 -0.00086 -0.00048 1.83674 A1 1.90979 0.00016 0.00007 0.00093 0.00100 1.91079 A2 1.91347 -0.00005 0.00039 -0.00106 -0.00067 1.91280 A3 1.91256 0.00002 0.00040 -0.00061 -0.00021 1.91235 A4 1.92415 -0.00005 -0.00023 0.00019 -0.00004 1.92411 A5 1.92349 -0.00007 -0.00024 0.00015 -0.00009 1.92340 A6 1.88017 -0.00002 -0.00039 0.00038 -0.00001 1.88016 A7 1.94044 0.00040 0.00019 0.00117 0.00134 1.94178 A8 2.20044 0.00057 0.00009 0.00199 0.00207 2.20251 A9 2.14231 -0.00097 -0.00028 -0.00315 -0.00344 2.13887 A10 1.84778 0.00045 0.00001 0.00265 0.00266 1.85045 D1 -3.13454 -0.00005 -0.00006 -0.00518 -0.00524 -3.13979 D2 0.00548 0.00005 0.00009 0.00400 0.00409 0.00957 D3 -1.02230 -0.00004 -0.00005 -0.00503 -0.00509 -1.02739 D4 2.11772 0.00007 0.00009 0.00415 0.00425 2.12197 D5 1.03779 -0.00008 -0.00006 -0.00557 -0.00563 1.03216 D6 -2.10537 0.00002 0.00009 0.00361 0.00371 -2.10167 D7 3.14137 0.00005 0.00007 0.00453 0.00458 -3.13723 D8 0.00129 -0.00005 -0.00007 -0.00430 -0.00436 -0.00307 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-4.824763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000334 0.000279 0.002207 2 6 0 -0.002262 0.002655 1.502270 3 8 0 1.264814 -0.000665 1.997046 4 1 0 1.174908 -0.002921 2.964839 5 8 0 -0.979765 -0.000634 2.215631 6 1 0 -1.024066 0.004869 -0.361409 7 1 0 0.534154 0.877297 -0.364206 8 1 0 0.524370 -0.884058 -0.360994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500066 0.000000 3 O 2.362198 1.360256 0.000000 4 H 3.187223 1.877464 0.971963 0.000000 5 O 2.420440 1.210126 2.255197 2.281213 0.000000 6 H 1.086400 2.125415 3.286535 3.987415 2.577427 7 H 1.090457 2.129900 2.623013 3.502555 3.117415 8 H 1.090542 2.129637 2.624689 3.501538 3.111568 6 7 8 6 H 0.000000 7 H 1.785830 0.000000 8 H 1.785454 1.761385 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391119 -0.116642 0.000362 2 6 0 0.089054 0.126827 -0.002597 3 8 0 0.781420 -1.044034 0.000244 4 1 0 1.722105 -0.799451 0.002143 5 8 0 0.635691 1.206449 0.000635 6 1 0 -1.914851 0.835173 -0.003855 7 1 0 -1.667046 -0.703019 -0.876634 8 1 0 -1.664711 -0.693129 0.884721 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2567727 9.4950832 5.3201176 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9513896606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-5066/567313/Gau-30557.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000110 0.000026 Ang= -0.02 deg. 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) = -227.887317213 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0014 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40759400D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 5 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 6 to 6 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 7 to 7 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 8 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 9 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 10 to 10 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 11 to 11 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 12 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 13 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 14 to 14 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 15 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 16 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742472984D-01 E2= -0.9464465018D-01 alpha-beta T2 = 0.1514312164D+00 E2= -0.5396278083D+00 beta-beta T2 = 0.2742472984D-01 E2= -0.9464465018D-01 ANorm= 0.1098308097D+01 E2 = -0.7289171086D+00 EUMP2 = -0.22861623432143D+03 IDoAtm=11111111 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=5.64D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=8.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-04 Max=3.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.36D-05 Max=7.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.43D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.35D-06 Max=7.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=9.10D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.15D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.86D-08 Max=4.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.46D-09 Max=7.59D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.16D-09 Max=2.09D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.00D-10 Max=2.85D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.73D-11 Max=4.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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=0 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 0.000079604 0.000324047 0.000119288 2 6 -0.000343561 -0.001056476 0.000127004 3 8 0.000387201 0.000292936 -0.000101743 4 1 -0.000113208 0.000012063 -0.000022218 5 8 -0.000054433 0.000381705 0.000023629 6 1 -0.000091502 0.000027254 -0.000026487 7 1 0.000066499 0.000105328 -0.000137819 8 1 0.000069398 -0.000086856 0.000018346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056476 RMS 0.000277013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217033 RMS 0.000143707 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.24D-07 DEPred=-4.82D-06 R= 1.91D-01 Trust test= 1.91D-01 RLast= 1.42D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00656 0.02233 0.02407 0.07406 0.07500 Eigenvalues --- 0.14494 0.16000 0.16150 0.17091 0.20961 Eigenvalues --- 0.26432 0.33122 0.34284 0.34632 0.35255 Eigenvalues --- 0.47762 0.53072 0.99867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87237374D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55328 0.44672 Iteration 1 RMS(Cart)= 0.00272123 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 0.00003 -0.00020 0.00005 -0.00014 2.83457 R2 2.05300 0.00010 0.00014 -0.00041 -0.00027 2.05273 R3 2.06067 0.00016 0.00013 -0.00032 -0.00019 2.06048 R4 2.06083 0.00010 0.00011 -0.00037 -0.00026 2.06056 R5 2.57051 0.00021 -0.00063 0.00180 0.00117 2.57168 R6 2.28681 0.00006 -0.00002 0.00008 0.00006 2.28687 R7 1.83674 -0.00001 0.00021 -0.00074 -0.00052 1.83622 A1 1.91079 -0.00002 -0.00045 0.00101 0.00056 1.91135 A2 1.91280 0.00015 0.00030 -0.00044 -0.00013 1.91266 A3 1.91235 -0.00010 0.00010 -0.00080 -0.00071 1.91164 A4 1.92411 -0.00005 0.00002 -0.00002 -0.00001 1.92411 A5 1.92340 0.00004 0.00004 0.00011 0.00015 1.92355 A6 1.88016 -0.00002 0.00001 0.00011 0.00012 1.88028 A7 1.94178 -0.00022 -0.00060 0.00094 0.00032 1.94211 A8 2.20251 0.00010 -0.00093 0.00245 0.00151 2.20401 A9 2.13887 0.00012 0.00154 -0.00333 -0.00181 2.13705 A10 1.85045 -0.00021 -0.00119 0.00222 0.00103 1.85148 D1 -3.13979 0.00018 0.00234 0.00400 0.00635 -3.13344 D2 0.00957 -0.00020 -0.00183 -0.00480 -0.00663 0.00294 D3 -1.02739 0.00020 0.00227 0.00433 0.00661 -1.02078 D4 2.12197 -0.00017 -0.00190 -0.00447 -0.00637 2.11560 D5 1.03216 0.00020 0.00251 0.00374 0.00626 1.03842 D6 -2.10167 -0.00017 -0.00166 -0.00506 -0.00673 -2.10839 D7 -3.13723 -0.00019 -0.00205 -0.00435 -0.00638 3.13958 D8 -0.00307 0.00017 0.00195 0.00411 0.00604 0.00297 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.009148 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-4.645294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000598 -0.000276 0.001846 2 6 0 -0.002760 -0.002186 1.501833 3 8 0 1.264660 -0.000250 1.997440 4 1 0 1.175317 0.000223 2.965010 5 8 0 -0.979329 0.000019 2.216528 6 1 0 -1.023927 0.006467 -0.362441 7 1 0 0.535106 0.877027 -0.361804 8 1 0 0.523349 -0.884202 -0.363028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499989 0.000000 3 O 2.362894 1.360876 0.000000 4 H 3.187964 1.878499 0.971686 0.000000 5 O 2.421307 1.210158 2.254659 2.280948 0.000000 6 H 1.086257 2.125647 3.287357 3.988564 2.579363 7 H 1.090358 2.129661 2.620666 3.499478 3.116160 8 H 1.090403 2.128954 2.627303 3.504726 3.113518 6 7 8 6 H 0.000000 7 H 1.785626 0.000000 8 H 1.785317 1.761269 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391701 -0.116075 -0.000372 2 6 0 0.088438 0.127137 0.001665 3 8 0 0.781302 -1.044152 -0.000272 4 1 0 1.721935 -0.800462 -0.000661 5 8 0 0.636887 1.205877 -0.000449 6 1 0 -1.915723 0.835403 -0.007111 7 1 0 -1.664457 -0.703220 -0.877723 8 1 0 -1.667691 -0.691894 0.883507 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2614735 9.4873327 5.3187034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9394636382 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-5066/567313/Gau-30557.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000146 0.000221 Ang= 0.03 deg. 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) = -227.887316836 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0014 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40777838D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 5 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 6 to 6 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 7 to 7 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 8 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 9 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 10 to 10 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 11 to 11 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 12 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 13 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 14 to 14 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 15 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 16 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742550673D-01 E2= -0.9464352435D-01 alpha-beta T2 = 0.1514359850D+00 E2= -0.5396300525D+00 beta-beta T2 = 0.2742550673D-01 E2= -0.9464352435D-01 ANorm= 0.1098310975D+01 E2 = -0.7289171012D+00 EUMP2 = -0.22861623393687D+03 IDoAtm=11111111 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=5.64D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=8.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=3.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.37D-05 Max=7.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.44D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.36D-06 Max=7.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=8.97D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.14D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.85D-08 Max=3.78D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.26D-09 Max=6.66D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.10D-09 Max=1.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.93D-10 Max=2.95D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.61D-11 Max=4.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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=0 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 0.000132607 -0.000262810 0.000271355 2 6 0.000005460 0.000815946 0.000921335 3 8 0.000343833 -0.000232960 -0.000804705 4 1 -0.000283498 -0.000007528 0.000159697 5 8 -0.000210753 -0.000288194 -0.000318115 6 1 -0.000194052 -0.000018886 -0.000016067 7 1 0.000101560 0.000148482 -0.000045002 8 1 0.000104841 -0.000154049 -0.000168498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921335 RMS 0.000351506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660381 RMS 0.000229515 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.85D-07 DEPred=-4.65D-06 R=-8.28D-02 Trust test=-8.28D-02 RLast= 1.84D-02 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00654 0.02239 0.04705 0.07442 0.07491 Eigenvalues --- 0.14827 0.16042 0.16676 0.17478 0.20171 Eigenvalues --- 0.29310 0.34266 0.34508 0.34731 0.36823 Eigenvalues --- 0.45707 0.52888 0.99855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.79852192D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36982 0.35519 0.27499 Iteration 1 RMS(Cart)= 0.00137027 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83457 -0.00004 -0.00003 0.00028 0.00024 2.83481 R2 2.05273 0.00019 0.00026 0.00024 0.00050 2.05322 R3 2.06048 0.00018 0.00020 0.00033 0.00053 2.06101 R4 2.06056 0.00023 0.00023 0.00033 0.00056 2.06112 R5 2.57168 -0.00018 -0.00112 0.00047 -0.00065 2.57103 R6 2.28687 -0.00002 -0.00005 0.00003 -0.00002 2.28685 R7 1.83622 0.00019 0.00046 0.00002 0.00048 1.83670 A1 1.91135 -0.00010 -0.00063 0.00009 -0.00054 1.91081 A2 1.91266 -0.00004 0.00027 0.00009 0.00036 1.91302 A3 1.91164 0.00016 0.00050 0.00013 0.00064 1.91228 A4 1.92411 0.00004 0.00001 -0.00008 -0.00007 1.92404 A5 1.92355 -0.00003 -0.00007 -0.00005 -0.00012 1.92343 A6 1.88028 -0.00004 -0.00007 -0.00018 -0.00025 1.88003 A7 1.94211 -0.00045 -0.00057 -0.00044 -0.00101 1.94109 A8 2.20401 -0.00021 -0.00152 0.00055 -0.00097 2.20304 A9 2.13705 0.00066 0.00209 -0.00010 0.00199 2.13905 A10 1.85148 -0.00049 -0.00138 -0.00063 -0.00201 1.84946 D1 -3.13344 -0.00014 -0.00256 -0.00035 -0.00291 -3.13634 D2 0.00294 0.00015 0.00305 -0.00032 0.00273 0.00567 D3 -1.02078 -0.00017 -0.00277 -0.00034 -0.00311 -1.02388 D4 2.11560 0.00012 0.00285 -0.00031 0.00253 2.11813 D5 1.03842 -0.00015 -0.00239 -0.00042 -0.00282 1.03560 D6 -2.10839 0.00014 0.00322 -0.00040 0.00282 -2.10557 D7 3.13958 0.00014 0.00276 -0.00001 0.00274 -3.14087 D8 0.00297 -0.00013 -0.00261 -0.00004 -0.00264 0.00032 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004003 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-3.431841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000306 -0.000042 0.002318 2 6 0 -0.002551 -0.000068 1.502434 3 8 0 1.265023 -0.000512 1.996698 4 1 0 1.174638 -0.001176 2.964424 5 8 0 -0.979848 -0.000154 2.216120 6 1 0 -1.024063 0.005694 -0.361569 7 1 0 0.534840 0.877311 -0.362870 8 1 0 0.524084 -0.884230 -0.362172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500118 0.000000 3 O 2.361908 1.360529 0.000000 4 H 3.186624 1.877017 0.971938 0.000000 5 O 2.420831 1.210147 2.255568 2.280739 0.000000 6 H 1.086519 2.125565 3.286544 3.987049 2.578075 7 H 1.090638 2.130245 2.621316 3.500281 3.116956 8 H 1.090699 2.129751 2.625683 3.502748 3.113035 6 7 8 6 H 0.000000 7 H 1.786028 0.000000 8 H 1.785700 1.761574 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391174 -0.115509 -0.000051 2 6 0 0.089207 0.127039 -0.000184 3 8 0 0.780162 -1.044977 -0.000045 4 1 0 1.720909 -0.800722 0.000535 5 8 0 0.637103 1.206050 0.000023 6 1 0 -1.914375 0.836727 -0.005544 7 1 0 -1.666029 -0.702091 -0.877473 8 1 0 -1.666822 -0.691679 0.884071 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2532068 9.4953963 5.3194466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9429482803 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-5066/567313/Gau-30557.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000064 0.000260 Ang= -0.03 deg. 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) = -227.887288154 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0014 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40771732D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 5 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 6 to 6 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 7 to 7 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 8 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 9 to 9 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 10 to 10 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 11 to 11 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 12 to 12 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 13 to 13 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 14 to 14 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 15 to 15 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 16 to 16 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742859837D-01 E2= -0.9464842571D-01 alpha-beta T2 = 0.1514536775D+00 E2= -0.5396523967D+00 beta-beta T2 = 0.2742859837D-01 E2= -0.9464842571D-01 ANorm= 0.1098321845D+01 E2 = -0.7289492481D+00 EUMP2 = -0.22861623740192D+03 IDoAtm=11111111 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=5.64D-03 Max=1.23D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=8.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=3.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.37D-05 Max=7.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.44D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.36D-06 Max=7.02D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=9.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.13D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.72D-08 Max=3.74D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-08 Max=1.40D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.76D-09 Max=5.33D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.75D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-10 Max=1.62D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.51D-11 Max=1.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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=0 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 0.000016627 -0.000007001 0.000029683 2 6 -0.000162087 0.000000148 0.000048522 3 8 0.000119818 -0.000003429 -0.000048589 4 1 -0.000022161 0.000000754 0.000042932 5 8 0.000051576 0.000003459 -0.000048199 6 1 -0.000018685 0.000000296 -0.000014507 7 1 0.000005273 0.000013930 -0.000004298 8 1 0.000009640 -0.000008156 -0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162087 RMS 0.000047820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088930 RMS 0.000028168 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.47D-06 DEPred=-3.43D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 2.5227D-01 2.5953D-02 Trust test= 1.01D+00 RLast= 8.65D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00652 0.02239 0.04818 0.07447 0.07501 Eigenvalues --- 0.15667 0.15979 0.16690 0.17235 0.22006 Eigenvalues --- 0.29116 0.34268 0.34631 0.34864 0.35612 Eigenvalues --- 0.46230 0.52328 1.00207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.98914108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21285 -0.08517 -0.07983 -0.04784 Iteration 1 RMS(Cart)= 0.00021653 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83481 -0.00001 0.00005 -0.00007 -0.00002 2.83479 R2 2.05322 0.00002 0.00006 0.00001 0.00007 2.05329 R3 2.06101 0.00002 0.00007 -0.00003 0.00004 2.06105 R4 2.06112 0.00001 0.00007 -0.00004 0.00004 2.06116 R5 2.57103 0.00009 0.00008 0.00016 0.00024 2.57126 R6 2.28685 -0.00007 0.00001 -0.00009 -0.00009 2.28676 R7 1.83670 0.00004 0.00001 0.00008 0.00009 1.83679 A1 1.91081 0.00001 0.00000 0.00012 0.00012 1.91093 A2 1.91302 0.00000 0.00003 -0.00009 -0.00006 1.91296 A3 1.91228 0.00000 0.00004 -0.00004 -0.00001 1.91227 A4 1.92404 0.00000 -0.00002 -0.00002 -0.00004 1.92400 A5 1.92343 0.00000 -0.00001 0.00001 0.00000 1.92343 A6 1.88003 0.00000 -0.00004 0.00001 -0.00002 1.88000 A7 1.94109 -0.00004 -0.00011 -0.00006 -0.00017 1.94092 A8 2.20304 0.00001 0.00009 0.00002 0.00010 2.20314 A9 2.13905 0.00003 0.00003 0.00005 0.00007 2.13912 A10 1.84946 -0.00003 -0.00017 -0.00002 -0.00019 1.84927 D1 -3.13634 0.00000 -0.00006 -0.00031 -0.00037 -3.13671 D2 0.00567 0.00000 -0.00007 -0.00033 -0.00040 0.00528 D3 -1.02388 0.00000 -0.00006 -0.00032 -0.00038 -1.02426 D4 2.11813 0.00000 -0.00007 -0.00033 -0.00040 2.11772 D5 1.03560 0.00000 -0.00007 -0.00038 -0.00045 1.03515 D6 -2.10557 0.00000 -0.00008 -0.00039 -0.00047 -2.10604 D7 -3.14087 0.00000 -0.00001 -0.00004 -0.00005 -3.14092 D8 0.00032 0.00000 0.00000 -0.00002 -0.00003 0.00030 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.565203D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3605 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.2101 -DE/DX = -0.0001 ! ! R7 R(3,4) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4813 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6082 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5655 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.2392 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.2044 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2165 -DE/DX = 0.0 ! ! A8 A(1,2,5) 126.2251 -DE/DX = 0.0 ! ! A9 A(3,2,5) 122.5584 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.9664 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6992 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.3249 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.6643 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.3598 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.3356 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.6404 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9584 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000306 -0.000042 0.002318 2 6 0 -0.002551 -0.000068 1.502434 3 8 0 1.265023 -0.000512 1.996698 4 1 0 1.174638 -0.001176 2.964424 5 8 0 -0.979848 -0.000154 2.216120 6 1 0 -1.024063 0.005694 -0.361569 7 1 0 0.534840 0.877311 -0.362870 8 1 0 0.524084 -0.884230 -0.362172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500118 0.000000 3 O 2.361908 1.360529 0.000000 4 H 3.186624 1.877017 0.971938 0.000000 5 O 2.420831 1.210147 2.255568 2.280739 0.000000 6 H 1.086519 2.125565 3.286544 3.987049 2.578075 7 H 1.090638 2.130245 2.621316 3.500281 3.116956 8 H 1.090699 2.129751 2.625683 3.502748 3.113035 6 7 8 6 H 0.000000 7 H 1.786028 0.000000 8 H 1.785700 1.761574 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391174 -0.115509 -0.000051 2 6 0 0.089207 0.127039 -0.000184 3 8 0 0.780162 -1.044977 -0.000045 4 1 0 1.720909 -0.800722 0.000535 5 8 0 0.637103 1.206050 0.000023 6 1 0 -1.914375 0.836727 -0.005544 7 1 0 -1.666029 -0.702091 -0.877473 8 1 0 -1.666822 -0.691679 0.884071 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2532068 9.4953963 5.3194466 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61644 -20.55505 -11.39472 -11.24834 -1.46654 Alpha occ. eigenvalues -- -1.36426 -1.03109 -0.82467 -0.70942 -0.68278 Alpha occ. eigenvalues -- -0.65174 -0.58827 -0.57639 -0.56329 -0.48597 Alpha occ. eigenvalues -- -0.45823 Alpha virt. eigenvalues -- 0.06507 0.08299 0.10342 0.10452 0.12734 Alpha virt. eigenvalues -- 0.13161 0.13537 0.16756 0.18222 0.23847 Alpha virt. eigenvalues -- 0.25643 0.26458 0.28297 0.31959 0.32137 Alpha virt. eigenvalues -- 0.33375 0.35435 0.35507 0.36961 0.40827 Alpha virt. eigenvalues -- 0.42117 0.43602 0.51603 0.54286 0.57653 Alpha virt. eigenvalues -- 0.62218 0.68377 0.69031 0.73120 0.73947 Alpha virt. eigenvalues -- 0.78984 0.81819 0.83891 0.84407 0.87919 Alpha virt. eigenvalues -- 0.95330 0.98376 1.02805 1.12803 1.18323 Alpha virt. eigenvalues -- 1.18588 1.21277 1.24621 1.27187 1.30946 Alpha virt. eigenvalues -- 1.33764 1.37350 1.37947 1.40948 1.48893 Alpha virt. eigenvalues -- 1.55420 1.64349 1.67947 1.69378 1.76977 Alpha virt. eigenvalues -- 1.83029 1.83929 1.93204 1.94038 2.02519 Alpha virt. eigenvalues -- 2.10860 2.18095 2.19269 2.22426 2.33273 Alpha virt. eigenvalues -- 2.39384 2.41169 2.52233 2.53385 2.62574 Alpha virt. eigenvalues -- 2.63632 2.67367 2.70748 2.80868 2.91038 Alpha virt. eigenvalues -- 2.94419 2.97232 3.02975 3.14858 3.20184 Alpha virt. eigenvalues -- 3.24998 3.49602 3.52586 3.64656 3.69096 Alpha virt. eigenvalues -- 3.69354 3.70971 3.81290 3.82486 3.88389 Alpha virt. eigenvalues -- 3.96939 4.04286 4.26227 4.58525 4.64512 Alpha virt. eigenvalues -- 4.78960 5.51207 5.61369 5.75304 5.98262 Alpha virt. eigenvalues -- 6.30645 6.63566 7.30357 7.34871 7.39222 Alpha virt. eigenvalues -- 7.50093 7.53159 7.62725 7.67349 7.75982 Alpha virt. eigenvalues -- 7.81663 7.89251 25.11549 25.18412 51.61726 Alpha virt. eigenvalues -- 51.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037716 0.186654 -0.115724 0.012537 -0.024271 0.444857 2 C 0.186654 4.592064 0.320613 -0.037421 0.393242 -0.056310 3 O -0.115724 0.320613 8.053576 0.310465 -0.069532 0.006213 4 H 0.012537 -0.037421 0.310465 0.369711 0.021024 -0.000259 5 O -0.024271 0.393242 -0.069532 0.021024 8.249461 0.000114 6 H 0.444857 -0.056310 0.006213 -0.000259 0.000114 0.495456 7 H 0.420017 -0.039856 -0.000053 -0.000283 0.000857 -0.022306 8 H 0.419187 -0.039196 -0.000016 -0.000287 0.000780 -0.022211 7 8 1 C 0.420017 0.419187 2 C -0.039856 -0.039196 3 O -0.000053 -0.000016 4 H -0.000283 -0.000287 5 O 0.000857 0.000780 6 H -0.022306 -0.022211 7 H 0.516737 -0.024575 8 H -0.024575 0.516763 Mulliken charges: 1 1 C -0.380972 2 C 0.680211 3 O -0.505541 4 H 0.324514 5 O -0.571674 6 H 0.154445 7 H 0.149459 8 H 0.149556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072489 2 C 0.680211 3 O -0.181027 5 O -0.571674 Electronic spatial extent (au): = 254.3337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9857 Y= -1.7278 Z= 0.0012 Tot= 1.9891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8488 YY= -29.2248 ZZ= -23.2572 XY= -2.3509 XZ= 0.0011 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9281 YY= -5.4479 ZZ= 0.5197 XY= -2.3509 XZ= 0.0011 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6391 YYY= -2.4267 ZZZ= 0.0141 XYY= -1.9321 XXY= -5.0107 XXZ= 0.0048 XZZ= 0.6278 YZZ= -0.8078 YYZ= -0.0120 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.4879 YYYY= -128.4930 ZZZZ= -27.1509 XXXY= -12.3850 XXXZ= 0.0091 YYYX= -4.2440 YYYZ= 0.0081 ZZZX= -0.0254 ZZZY= -0.0046 XXYY= -43.9803 XXZZ= -30.8917 YYZZ= -24.6408 XXYZ= -0.0103 YYXZ= 0.0265 ZZXY= 1.1762 N-N= 1.209429482803D+02 E-N=-7.787870528472D+02 KE= 2.275609768709D+02 B after Tr= 0.001444 0.000087 0.006401 Rot= 1.000000 -0.000051 -0.000120 -0.000213 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50011821 B2=1.36052916 B3=0.97193841 B4=1.21014731 B5=1.08651942 B6=1.09063826 B7=1.09069916 A1=111.21649665 A2=105.96640461 A3=126.22512559 A4=109.48131622 A5=109.60817407 A6=109.56553051 D1=-179.95840183 D2=-179.97594119 D3=-179.69915183 D4=-58.66425791 D5=59.33556731 1\1\GINC-COMPUTE-0-45\FOpt\RMP2-FC\6-311+G(2d,p)\C2H4O2\ZDANOVSKAIA\24 -May-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Acetic A cid (C2H4O2)\\0,1\C,0.0000298748,-0.0001386851,0.0022913209\C,-0.00221 54763,-0.0001641529,1.5024078498\O,1.2653580688,-0.0006082016,1.996671 6436\H,1.1749738598,-0.0012725119,2.9643981191\O,-0.9795121383,-0.0002 508642,2.2160938766\H,-1.0237270826,0.0055977814,-0.3615949613\H,0.535 1756408,0.8772147071,-0.3628960878\H,0.5244194313,-0.8843264385,-0.362 1977293\\Version=EM64L-G09RevD.01\State=1-A\HF=-227.8872882\MP2=-228.6 162374\RMSD=7.614e-09\RMSF=4.782e-05\Dipole=0.5103507,-0.0005883,-0.36 83542\PG=C01 [X(C2H4O2)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 14 minutes 6.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 07:58:16 2016. 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-5066/567313/Gau-30557.chk" -------------------- Acetic Acid (C2H4O2) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0003056167,-0.0000422789,0.0023175082 C,0,-0.0025509678,-0.0000677467,1.5024340371 O,0,1.2650225773,-0.0005117954,1.9966978309 H,0,1.1746383683,-0.0011761057,2.9644243065 O,0,-0.9798476298,-0.000154458,2.2161200639 H,0,-1.0240625741,0.0056941876,-0.361568774 H,0,0.5348401493,0.8773111133,-0.3628699005 H,0,0.5240839398,-0.8842300323,-0.362171542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0865 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3605 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9719 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4813 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6082 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.5655 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.2392 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.2044 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.7176 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2165 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 126.2251 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.5584 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.9664 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.6992 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.3249 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -58.6643 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 121.3598 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.3356 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.6404 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9584 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0186 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 -0.000306 -0.000042 0.002318 2 6 0 -0.002551 -0.000068 1.502434 3 8 0 1.265023 -0.000512 1.996698 4 1 0 1.174638 -0.001176 2.964424 5 8 0 -0.979848 -0.000154 2.216120 6 1 0 -1.024063 0.005694 -0.361569 7 1 0 0.534840 0.877311 -0.362870 8 1 0 0.524084 -0.884230 -0.362172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500118 0.000000 3 O 2.361908 1.360529 0.000000 4 H 3.186624 1.877017 0.971938 0.000000 5 O 2.420831 1.210147 2.255568 2.280739 0.000000 6 H 1.086519 2.125565 3.286544 3.987049 2.578075 7 H 1.090638 2.130245 2.621316 3.500281 3.116956 8 H 1.090699 2.129751 2.625683 3.502748 3.113035 6 7 8 6 H 0.000000 7 H 1.786028 0.000000 8 H 1.785700 1.761574 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391174 -0.115509 -0.000051 2 6 0 0.089207 0.127039 -0.000184 3 8 0 0.780162 -1.044977 -0.000045 4 1 0 1.720909 -0.800722 0.000535 5 8 0 0.637103 1.206050 0.000023 6 1 0 -1.914375 0.836727 -0.005544 7 1 0 -1.666029 -0.702091 -0.877473 8 1 0 -1.666822 -0.691679 0.884071 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2532068 9.4953963 5.3194466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9429482803 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 132 RedAO= T EigKep= 1.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-5066/567313/Gau-30557.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -227.887288154 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0014 ExpMin= 4.38D-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: 5 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 128 NOA= 12 NOB= 12 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.40771732D+02 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 4245136 words. Estimated scratch disk usage= 64210296 words. Actual scratch disk usage= 58812792 words. GetIJB would need an additional 9588816 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742859786D-01 E2= -0.9464842535D-01 alpha-beta T2 = 0.1514536752D+00 E2= -0.5396523954D+00 beta-beta T2 = 0.2742859786D-01 E2= -0.9464842535D-01 ANorm= 0.1098321843D+01 E2 = -0.7289492461D+00 EUMP2 = -0.22861623739986D+03 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 27. 24 vectors produced by pass 0 Test12= 6.87D-15 3.70D-09 XBig12= 8.27D+00 1.50D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.87D-15 3.70D-09 XBig12= 5.40D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 6.87D-15 3.70D-09 XBig12= 1.11D-02 2.23D-02. 24 vectors produced by pass 3 Test12= 6.87D-15 3.70D-09 XBig12= 2.61D-04 2.35D-03. 24 vectors produced by pass 4 Test12= 6.87D-15 3.70D-09 XBig12= 2.98D-06 2.67D-04. 24 vectors produced by pass 5 Test12= 6.87D-15 3.70D-09 XBig12= 2.90D-08 2.66D-05. 22 vectors produced by pass 6 Test12= 6.87D-15 3.70D-09 XBig12= 1.81D-10 2.05D-06. 9 vectors produced by pass 7 Test12= 6.87D-15 3.70D-09 XBig12= 1.17D-12 1.89D-07. 3 vectors produced by pass 8 Test12= 6.87D-15 3.70D-09 XBig12= 6.23D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 178 with 27 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 = 6889472 In DefCFB: NBatch= 1 ICI= 16 ICA=116 LFMax= 20 Large arrays: LIAPS= 137195520 LIARS= 52747520 words. Semi-Direct transformation. ModeAB= 2 MOrb= 16 LenV= 33028052 LASXX= 16854636 LTotXX= 16854636 LenRXX= 16854636 LTotAB= 17233360 MaxLAS= 20845440 LenRXY= 20845440 NonZer= 33709272 LenScr= 51330048 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 89030124 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 16. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2742859786D-01 E2= -0.9464842535D-01 alpha-beta T2 = 0.1514536752D+00 E2= -0.5396523954D+00 beta-beta T2 = 0.2742859786D-01 E2= -0.9464842535D-01 ANorm= 0.1553261646D+01 E2 = -0.7289492461D+00 EUMP2 = -0.22861623739986D+03 IDoAtm=11111111 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=5.64D-03 Max=1.23D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.59D-04 Max=8.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=3.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.37D-05 Max=7.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.44D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.36D-06 Max=7.02D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-06 Max=9.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.13D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.72D-08 Max=3.74D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-08 Max=1.40D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.76D-09 Max=5.33D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.75D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-10 Max=1.62D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.51D-11 Max=1.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 9 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. Would need an additional 65274076 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 272 NAB= 136 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 272 IRICut= 340 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 272 NMatS0= 0 NMatT0= 136 NMatD0= 272 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61644 -20.55505 -11.39472 -11.24834 -1.46654 Alpha occ. eigenvalues -- -1.36426 -1.03109 -0.82467 -0.70942 -0.68278 Alpha occ. eigenvalues -- -0.65174 -0.58827 -0.57639 -0.56329 -0.48597 Alpha occ. eigenvalues -- -0.45823 Alpha virt. eigenvalues -- 0.06507 0.08299 0.10342 0.10452 0.12734 Alpha virt. eigenvalues -- 0.13161 0.13537 0.16756 0.18222 0.23847 Alpha virt. eigenvalues -- 0.25643 0.26458 0.28297 0.31959 0.32137 Alpha virt. eigenvalues -- 0.33375 0.35435 0.35507 0.36961 0.40827 Alpha virt. eigenvalues -- 0.42117 0.43602 0.51603 0.54286 0.57653 Alpha virt. eigenvalues -- 0.62218 0.68377 0.69031 0.73120 0.73947 Alpha virt. eigenvalues -- 0.78984 0.81819 0.83891 0.84407 0.87919 Alpha virt. eigenvalues -- 0.95330 0.98376 1.02805 1.12803 1.18323 Alpha virt. eigenvalues -- 1.18588 1.21277 1.24621 1.27187 1.30946 Alpha virt. eigenvalues -- 1.33764 1.37350 1.37947 1.40948 1.48893 Alpha virt. eigenvalues -- 1.55420 1.64349 1.67947 1.69378 1.76977 Alpha virt. eigenvalues -- 1.83029 1.83929 1.93204 1.94038 2.02519 Alpha virt. eigenvalues -- 2.10860 2.18095 2.19269 2.22426 2.33273 Alpha virt. eigenvalues -- 2.39384 2.41169 2.52233 2.53385 2.62574 Alpha virt. eigenvalues -- 2.63632 2.67367 2.70748 2.80868 2.91038 Alpha virt. eigenvalues -- 2.94419 2.97232 3.02975 3.14858 3.20184 Alpha virt. eigenvalues -- 3.24998 3.49602 3.52586 3.64656 3.69096 Alpha virt. eigenvalues -- 3.69354 3.70971 3.81290 3.82486 3.88389 Alpha virt. eigenvalues -- 3.96939 4.04286 4.26227 4.58525 4.64512 Alpha virt. eigenvalues -- 4.78960 5.51207 5.61369 5.75304 5.98262 Alpha virt. eigenvalues -- 6.30645 6.63566 7.30357 7.34871 7.39222 Alpha virt. eigenvalues -- 7.50093 7.53159 7.62725 7.67349 7.75982 Alpha virt. eigenvalues -- 7.81663 7.89251 25.11549 25.18412 51.61726 Alpha virt. eigenvalues -- 51.69589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037716 0.186654 -0.115724 0.012537 -0.024271 0.444857 2 C 0.186654 4.592064 0.320613 -0.037421 0.393242 -0.056310 3 O -0.115724 0.320613 8.053576 0.310465 -0.069532 0.006213 4 H 0.012537 -0.037421 0.310465 0.369711 0.021024 -0.000259 5 O -0.024271 0.393242 -0.069532 0.021024 8.249461 0.000114 6 H 0.444857 -0.056310 0.006213 -0.000259 0.000114 0.495456 7 H 0.420017 -0.039856 -0.000053 -0.000283 0.000857 -0.022306 8 H 0.419187 -0.039196 -0.000016 -0.000287 0.000780 -0.022211 7 8 1 C 0.420017 0.419187 2 C -0.039856 -0.039196 3 O -0.000053 -0.000016 4 H -0.000283 -0.000287 5 O 0.000857 0.000780 6 H -0.022306 -0.022211 7 H 0.516737 -0.024575 8 H -0.024575 0.516763 Mulliken charges: 1 1 C -0.380972 2 C 0.680211 3 O -0.505541 4 H 0.324514 5 O -0.571674 6 H 0.154445 7 H 0.149459 8 H 0.149556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072489 2 C 0.680211 3 O -0.181027 5 O -0.571674 APT charges: 1 1 C -0.079192 2 C 1.111580 3 O -0.740269 4 H 0.290814 5 O -0.687317 6 H 0.034007 7 H 0.035165 8 H 0.035211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025192 2 C 1.111580 3 O -0.449455 5 O -0.687317 Electronic spatial extent (au): = 254.3337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9857 Y= -1.7278 Z= 0.0012 Tot= 1.9891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8488 YY= -29.2248 ZZ= -23.2572 XY= -2.3509 XZ= 0.0011 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9281 YY= -5.4479 ZZ= 0.5197 XY= -2.3509 XZ= 0.0011 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6391 YYY= -2.4267 ZZZ= 0.0142 XYY= -1.9321 XXY= -5.0107 XXZ= 0.0048 XZZ= 0.6278 YZZ= -0.8078 YYZ= -0.0120 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.4879 YYYY= -128.4930 ZZZZ= -27.1509 XXXY= -12.3850 XXXZ= 0.0091 YYYX= -4.2440 YYYZ= 0.0081 ZZZX= -0.0254 ZZZY= -0.0046 XXYY= -43.9803 XXZZ= -30.8917 YYZZ= -24.6408 XXYZ= -0.0103 YYXZ= 0.0265 ZZXY= 1.1762 N-N= 1.209429482803D+02 E-N=-7.787870541582D+02 KE= 2.275609775887D+02 Exact polarizability: 35.512 1.121 36.189 -0.004 -0.001 24.290 Approx polarizability: 26.182 1.701 29.815 -0.003 -0.001 22.326 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.5275 -3.9852 -1.3369 0.0001 0.0010 0.0011 Low frequencies --- 75.8834 425.2994 548.3750 Diagonal vibrational polarizability: 6.0704888 7.8265786 10.0622061 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 A A A Frequencies -- 75.8807 425.2994 548.3750 Red. masses -- 1.0851 2.9019 1.4930 Frc consts -- 0.0037 0.3093 0.2645 IR Inten -- 0.2230 4.2605 33.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.19 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 -0.01 -0.15 0.00 0.00 0.00 0.20 3 8 0.00 0.00 0.05 0.22 -0.02 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.15 0.26 0.00 0.00 0.00 -0.79 5 8 0.00 0.00 -0.05 -0.15 -0.09 0.00 0.00 0.00 -0.05 6 1 0.00 0.00 0.53 0.37 0.43 0.00 0.00 0.00 -0.25 7 1 -0.04 0.50 -0.32 -0.34 0.33 -0.01 0.34 0.00 -0.13 8 1 0.04 -0.50 -0.32 -0.34 0.33 0.01 -0.34 0.00 -0.13 4 5 6 A A A Frequencies -- 586.1456 659.7029 868.4382 Red. masses -- 4.3041 1.5803 4.1362 Frc consts -- 0.8712 0.4052 1.8380 IR Inten -- 36.4080 93.2669 7.2037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.07 0.00 0.00 0.00 -0.04 0.32 0.04 0.00 2 6 -0.14 0.01 0.00 0.00 0.00 -0.16 -0.10 -0.12 0.00 3 8 0.09 0.21 0.00 0.00 0.00 0.11 -0.15 0.22 0.00 4 1 -0.04 0.71 0.01 0.00 0.00 -0.88 -0.22 0.51 0.00 5 8 0.26 -0.19 0.00 0.00 0.00 0.07 -0.07 -0.20 0.00 6 1 -0.37 -0.13 0.00 0.00 0.00 0.13 0.45 0.09 0.00 7 1 -0.20 -0.10 0.00 -0.27 -0.05 0.09 0.34 0.04 0.00 8 1 -0.20 -0.10 0.00 0.27 0.05 0.09 0.34 0.04 0.00 7 8 9 A A A Frequencies -- 1006.2902 1080.2813 1203.9412 Red. masses -- 1.6142 1.7765 1.8549 Frc consts -- 0.9631 1.2215 1.5841 IR Inten -- 77.7037 5.6074 212.5720 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.00 0.00 0.00 0.17 -0.06 0.09 0.00 2 6 -0.08 0.03 0.00 0.00 0.00 -0.20 0.13 -0.09 0.00 3 8 0.06 -0.10 0.00 0.00 0.00 0.03 -0.01 0.15 0.00 4 1 -0.03 0.27 0.00 0.00 0.00 -0.01 0.21 -0.80 0.00 5 8 -0.03 -0.03 0.00 0.00 0.00 0.04 -0.05 -0.08 0.00 6 1 -0.60 -0.19 0.00 0.00 0.00 -0.37 -0.42 -0.12 0.00 7 1 0.46 -0.17 0.07 0.58 0.18 -0.16 0.09 -0.12 0.09 8 1 0.45 -0.17 -0.07 -0.59 -0.18 -0.15 0.08 -0.13 -0.08 10 11 12 A A A Frequencies -- 1347.0689 1433.1487 1501.7109 Red. masses -- 1.8793 1.5092 1.0529 Frc consts -- 2.0092 1.8263 1.3989 IR Inten -- 44.4644 51.5237 17.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.17 0.01 0.00 -0.01 0.05 0.00 2 6 0.21 -0.14 0.00 -0.09 0.07 0.00 -0.03 0.00 0.00 3 8 -0.08 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 4 1 -0.23 0.70 0.00 0.07 -0.19 0.00 0.01 -0.04 0.00 5 8 -0.01 0.07 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 6 1 -0.38 -0.17 0.00 -0.40 -0.29 0.00 0.37 0.24 -0.01 7 1 -0.26 -0.11 0.16 -0.54 0.03 0.20 -0.07 -0.51 0.37 8 1 -0.26 -0.11 -0.16 -0.54 0.03 -0.20 -0.06 -0.51 -0.37 13 14 15 A A A Frequencies -- 1508.2725 1799.7284 3094.6285 Red. masses -- 1.0448 8.7716 1.0356 Frc consts -- 1.4003 16.7396 5.8431 IR Inten -- 9.3599 294.3316 1.0659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.07 -0.04 0.00 -0.05 -0.02 0.00 2 6 0.00 0.00 -0.03 0.38 0.56 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.13 0.46 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.20 -0.36 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.72 0.22 0.15 0.00 0.22 -0.41 0.00 7 1 0.37 -0.32 0.06 -0.11 -0.12 0.07 0.15 0.33 0.51 8 1 -0.37 0.31 0.05 -0.11 -0.12 -0.07 0.15 0.33 -0.51 16 17 18 A A A Frequencies -- 3175.3048 3214.3826 3757.7650 Red. masses -- 1.1004 1.1045 1.0640 Frc consts -- 6.5368 6.7240 8.8526 IR Inten -- 1.3226 2.0862 79.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 0.09 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.22 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.43 -0.78 0.00 0.00 0.00 0.00 7 1 -0.18 -0.39 -0.56 -0.08 -0.16 -0.27 0.00 0.00 0.00 8 1 0.18 0.38 -0.56 -0.08 -0.15 0.26 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.37572 190.06486 339.27236 X 0.99760 -0.06920 0.00000 Y 0.06920 0.99760 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54007 0.45571 0.25529 Rotational constants (GHZ): 11.25321 9.49540 5.31945 Zero-point vibrational energy 163208.7 (Joules/Mol) 39.00782 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.18 611.91 788.99 843.33 949.16 (Kelvin) 1249.49 1447.83 1554.28 1732.20 1938.13 2061.98 2160.62 2170.06 2589.40 4452.47 4568.55 4624.77 5406.58 Zero-point correction= 0.062163 (Hartree/Particle) Thermal correction to Energy= 0.066718 Thermal correction to Enthalpy= 0.067662 Thermal correction to Gibbs Free Energy= 0.035012 Sum of electronic and zero-point Energies= -228.554074 Sum of electronic and thermal Energies= -228.549519 Sum of electronic and thermal Enthalpies= -228.548575 Sum of electronic and thermal Free Energies= -228.581225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.866 14.263 68.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.851 Vibrational 40.089 8.302 6.670 Vibration 1 0.599 1.965 3.995 Vibration 2 0.787 1.415 0.874 Vibration 3 0.904 1.143 0.548 Vibration 4 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.786134D-16 -16.104503 -37.081990 Total V=0 0.307887D+13 12.488391 28.755582 Vib (Bot) 0.118153D-27 -27.927556 -64.305574 Vib (Bot) 1 0.271573D+01 0.433887 0.999062 Vib (Bot) 2 0.411183D+00 -0.385965 -0.888717 Vib (Bot) 3 0.286624D+00 -0.542688 -1.249585 Vib (Bot) 4 0.258371D+00 -0.587756 -1.353357 Vib (V=0) 0.462741D+01 0.665338 1.531998 Vib (V=0) 1 0.326138D+01 0.513401 1.182149 Vib (V=0) 2 0.114736D+01 0.059699 0.137461 Vib (V=0) 3 0.107633D+01 0.031944 0.073555 Vib (V=0) 4 0.106281D+01 0.026456 0.060917 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.364033D+05 4.561141 10.502415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016629 -0.000006997 0.000029690 2 6 -0.000162114 0.000000154 0.000048508 3 8 0.000119824 -0.000003451 -0.000048589 4 1 -0.000022158 0.000000756 0.000042942 5 8 0.000051591 0.000003466 -0.000048204 6 1 -0.000018684 0.000000295 -0.000014506 7 1 0.000005273 0.000013931 -0.000004300 8 1 0.000009639 -0.000008154 -0.000005541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162114 RMS 0.000047825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088943 RMS 0.000028171 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. ITU= 0 Eigenvalues --- 0.00039 0.02031 0.04702 0.05686 0.05703 Eigenvalues --- 0.12857 0.13403 0.14394 0.15375 0.20619 Eigenvalues --- 0.26233 0.34418 0.35112 0.35461 0.36111 Eigenvalues --- 0.39696 0.51363 0.84268 Angle between quadratic step and forces= 85.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272486 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83481 -0.00001 0.00000 -0.00001 -0.00001 2.83480 R2 2.05322 0.00002 0.00000 0.00007 0.00007 2.05329 R3 2.06101 0.00002 0.00000 0.00010 0.00010 2.06110 R4 2.06112 0.00001 0.00000 -0.00002 -0.00002 2.06110 R5 2.57103 0.00009 0.00000 0.00032 0.00032 2.57135 R6 2.28685 -0.00007 0.00000 -0.00014 -0.00014 2.28671 R7 1.83670 0.00004 0.00000 0.00010 0.00010 1.83680 A1 1.91081 0.00001 0.00000 0.00013 0.00013 1.91094 A2 1.91302 0.00000 0.00000 -0.00041 -0.00041 1.91262 A3 1.91228 0.00000 0.00000 0.00034 0.00034 1.91262 A4 1.92404 0.00000 0.00000 -0.00032 -0.00032 1.92371 A5 1.92343 0.00000 0.00000 0.00028 0.00028 1.92371 A6 1.88003 0.00000 0.00000 -0.00003 -0.00003 1.88000 A7 1.94109 -0.00004 0.00000 -0.00024 -0.00024 1.94085 A8 2.20304 0.00001 0.00000 0.00016 0.00016 2.20321 A9 2.13905 0.00003 0.00000 0.00008 0.00008 2.13912 A10 1.84946 -0.00003 0.00000 -0.00023 -0.00023 1.84924 D1 -3.13634 0.00000 0.00000 -0.00525 -0.00525 -3.14159 D2 0.00567 0.00000 0.00000 -0.00567 -0.00567 0.00000 D3 -1.02388 0.00000 0.00000 -0.00582 -0.00582 -1.02970 D4 2.11813 0.00000 0.00000 -0.00624 -0.00624 2.11189 D5 1.03560 0.00000 0.00000 -0.00589 -0.00589 1.02971 D6 -2.10557 0.00000 0.00000 -0.00631 -0.00631 -2.11189 D7 -3.14087 0.00000 0.00000 -0.00072 -0.00072 -3.14159 D8 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007515 0.001800 NO RMS Displacement 0.002725 0.001200 NO Predicted change in Energy=-7.524838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-45\Freq\RMP2-FC\6-311+G(2d,p)\C2H4O2\ZDANOVSKAIA\24 -May-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ 6-311+G(2d,p) Freq\\Acetic Acid (C2H4O2)\\0,1\C,-0.0003056167,-0.00004 22789,0.0023175082\C,-0.0025509678,-0.0000677467,1.5024340371\O,1.2650 225773,-0.0005117954,1.9966978309\H,1.1746383683,-0.0011761057,2.96442 43065\O,-0.9798476298,-0.000154458,2.2161200639\H,-1.0240625741,0.0056 941876,-0.361568774\H,0.5348401493,0.8773111133,-0.3628699005\H,0.5240 839398,-0.8842300323,-0.362171542\\Version=EM64L-G09RevD.01\State=1-A\ HF=-227.8872882\MP2=-228.6162374\RMSD=1.798e-09\RMSF=4.783e-05\ZeroPoi nt=0.0621629\Thermal=0.0667182\Dipole=0.5103507,-0.0005884,-0.3683542\ 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 13 minutes 2.2 seconds. File lengths (MBytes): RWF= 1581 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 08:02:01 2016.