Entering Gaussian System, Link 0=g94 Input=path1_meoh.com Output=path1_meoh.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-24228.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 24230. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 4-Mar-1998 *************************************** %chk=/itchy-tmp/path1_meoh %mem=16000000 %rwf=/itchy-tmp/path1_meoh %d2e=/itchy-tmp/path1_meoh %int=/itchy-tmp/path1_meoh Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide), MeOH ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 CO H 1 CH1 2 HCo1 H 1 CH2 2 HCo2 3 hcoh1 0 H 1 CH3 2 HCo3 3 hcoh2 0 H 2 HO 1 hoc 3 hoch 0 Variables: hoc 110. hcoh1 119.66954 hcoh2 -120.16371 hoch 20. ch1 1.08071 ch2 1.0807 ch3 1.08279 ho 0.96387 hco1 108.96526 hco2 108.9411 hco3 107.27241 CO 1.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! hoc 110. estimate D2E/DX2 ! ! hcoh1 119.6695 estimate D2E/DX2 ! ! hcoh2 -120.1637 estimate D2E/DX2 ! ! hoch 20. estimate D2E/DX2 ! ! ch1 1.0807 estimate D2E/DX2 ! ! ch2 1.0807 estimate D2E/DX2 ! ! ch3 1.0828 estimate D2E/DX2 ! ! ho 0.9639 estimate D2E/DX2 ! ! hco1 108.9653 estimate D2E/DX2 ! ! hco2 108.9411 estimate D2E/DX2 ! ! hco3 107.2724 estimate D2E/DX2 ! ! CO 1.6 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.600000( 1) 3 3 H 1 1.080706( 2) 2 108.965( 6) 4 4 H 1 1.080701( 3) 2 108.941( 7) 3 119.670( 10) 0 5 5 H 1 1.082792( 4) 2 107.272( 8) 3 -120.164( 11) 0 6 6 H 2 0.963868( 5) 1 110.000( 9) 3 20.000( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.600000 3 1 1.022040 0.000000 -0.351224 4 1 -0.505978 -0.888171 -0.350791 5 1 -0.519537 0.893957 -0.321497 6 1 0.851117 0.309781 1.929662 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.600000 0.000000 3 H 1.080706 2.202689 0.000000 4 H 1.080701 2.202373 1.767396 0.000000 5 H 1.082792 2.182024 1.782275 1.782420 0.000000 6 H 2.131657 0.963868 2.308164 2.911574 2.699569 6 6 H 0.000000 Interatomic angles: O2-C1-H3=108.9653 O2-C1-H4=108.9411 H3-C1-H4=109.7116 O2-C1-H5=107.2724 H3-C1-H5=110.9327 H4-C1-H5=110.9465 C1-O2-H6=110. Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.762913 0.017254 0.001178 2 8 0.830820 -0.124152 -0.003385 3 1 -1.028462 1.009286 -0.335396 4 1 -1.182372 -0.719498 -0.669020 5 1 -1.097510 -0.148933 1.017478 6 1 1.239265 0.748835 0.006949 ---------------------------------------------------------- Rotational constants (GHZ): 128.4067169 20.4006138 19.8246452 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.8496451585 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.004D-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.059359981 A.U. after 12 cycles Convg = 0.4636D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1280383857D-01 E2= -0.4559613411D-01 alpha-beta T2 = 0.8318434277D-01 E2= -0.3162385632D+00 beta-beta T2 = 0.1280383857D-01 E2= -0.4559613411D-01 ANorm= 0.1052991937D+01 E2 = -0.4074308314D+00 EUMP2 = -0.11546679081220D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008444421 0.007634794 0.065275118 2 8 -0.008934110 -0.006413602 -0.059568576 3 1 0.006200843 0.000420866 -0.001333596 4 1 -0.003715090 -0.005254391 0.006698871 5 1 -0.001871313 0.003337933 0.000461443 6 1 -0.000124751 0.000274400 -0.011533258 ------------------------------------------------------------------- Cartesian Forces: Max 0.065275118 RMS 0.021518031 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.071102( 1) 3 H 1 0.006298( 2) 2 -0.001540( 6) 4 H 1 0.003883( 3) 2 -0.017185( 7) 3 0.001211( 10) 0 5 H 1 0.003517( 4) 2 -0.003226( 8) 3 0.000116( 11) 0 6 H 2 -0.003967( 5) 1 -0.019726( 9) 3 0.000514( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.071101835 RMS 0.022055384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.55284 -11.29037 -1.30386 -0.93986 -0.65638 Alpha occ. eigenvalues -- -0.60928 -0.57728 -0.50033 -0.45956 Alpha virt. eigenvalues -- 0.06895 0.08622 0.10322 0.10541 0.23371 Alpha virt. eigenvalues -- 0.25324 0.26644 0.27831 0.29778 0.30494 Alpha virt. eigenvalues -- 0.31748 0.34535 0.41126 0.53899 0.54998 Alpha virt. eigenvalues -- 0.66758 0.70041 0.79951 0.81976 0.85946 Alpha virt. eigenvalues -- 1.05546 1.17447 1.20980 1.28331 1.37764 Alpha virt. eigenvalues -- 1.42731 1.65383 1.66967 1.69559 1.75282 Alpha virt. eigenvalues -- 1.76779 1.80864 1.92812 1.96880 2.00773 Alpha virt. eigenvalues -- 2.24011 2.34962 2.43064 2.47133 2.71327 Alpha virt. eigenvalues -- 2.73436 2.78894 2.81780 2.86347 2.93316 Alpha virt. eigenvalues -- 3.07057 3.17644 3.38650 3.53442 3.58080 Alpha virt. eigenvalues -- 4.15804 4.16627 4.20605 4.30267 5.55315 Alpha virt. eigenvalues -- 5.73433 6.09369 25.04774 51.58495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.714267 0.170770 0.411615 0.420079 0.419274 -0.005091 2 O 0.170770 8.135356 -0.031716 -0.031854 -0.037300 0.287056 3 H 0.411615 -0.031716 0.569407 -0.027932 -0.028734 -0.002927 4 H 0.420079 -0.031854 -0.027932 0.538165 -0.033989 0.001927 5 H 0.419274 -0.037300 -0.028734 -0.033989 0.552611 -0.000876 6 H -0.005091 0.287056 -0.002927 0.001927 -0.000876 0.469587 Total atomic charges: 1 1 C -0.130914 2 O -0.492312 3 H 0.110286 4 H 0.133604 5 H 0.129013 6 H 0.250323 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.241989 2 O -0.241989 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 93.0947 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.7627 Y= 1.7786 Z= 0.0092 Tot= 2.5041 Quadrupole moment (Debye-Ang): XX= -12.6056 YY= -12.2168 ZZ= -13.6946 XY= 2.5889 XZ= 0.1024 YZ= 0.0229 Octapole moment (Debye-Ang**2): XXX= 2.9956 YYY= 1.8998 ZZZ= 0.6004 XYY= 1.3774 XXY= 3.0857 XXZ= -0.0937 XZZ= -0.5302 YZZ= -0.0651 YYZ= -0.5738 XYZ= -0.0690 Hexadecapole moment (Debye-Ang**3): XXXX= -71.4227 YYYY= -19.4810 ZZZZ= -19.1751 XXXY= 5.3223 XXXZ= 0.3283 YYYX= 2.2124 YYYZ= -0.0504 ZZZX= -0.6081 ZZZY= 0.0438 XXYY= -14.0166 XXZZ= -15.7549 YYZZ= -6.6567 XXYZ= 0.2121 YYXZ= 0.7413 ZZXY= 1.0278 N-N= 3.784964515847D+01 E-N=-3.467623998687D+02 KE= 1.147238900618D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.16000 hcoh1 0.00000 0.22479 hcoh2 0.00000 -0.11263 0.22754 hoch 0.00000 0.00230 0.00230 0.00690 ch1 0.00000 0.00000 0.00000 0.00000 0.35909 ch2 0.00000 0.00000 0.00000 0.00000 0.00000 ch3 0.00000 0.00000 0.00000 0.00000 0.00000 ho 0.00000 0.00000 0.00000 0.00000 0.00000 hco1 0.00000 -0.06399 0.06215 0.00000 0.00000 hco2 0.00000 -0.00186 -0.06215 0.00000 0.00000 hco3 0.00000 0.06428 0.00003 0.00000 0.00000 CO 0.00000 0.00000 0.00000 0.00000 0.00000 ch2 ch3 ho hco1 hco2 ch2 0.35910 ch3 0.00000 0.35659 ho 0.00000 0.00000 0.54650 hco1 0.00000 0.00000 0.00000 0.23538 hco2 0.00000 0.00000 0.00000 0.04022 0.23540 hco3 0.00000 0.00000 0.00000 0.03828 0.03825 CO 0.00000 0.00000 0.00000 0.00000 0.00000 hco3 CO hco3 0.23700 CO 0.00000 0.23802 Eigenvalues --- 0.00678 0.07902 0.13735 0.16000 0.23254 Eigenvalues --- 0.23802 0.31376 0.35659 0.35909 0.35910 Eigenvalues --- 0.39756 0.54650 RFO step: Lambda=-2.29521290D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.91986 -0.01973 0.00000 -0.10629 -0.10629 1.81358 hcoh1 2.08863 0.00121 0.00000 -0.00213 -0.00213 2.08650 hcoh2 -2.09725 0.00012 0.00000 -0.02104 -0.02104 -2.11829 hoch 0.34907 0.00051 0.00000 0.01877 0.01877 0.36784 ch1 2.04224 0.00630 0.00000 0.01625 0.01625 2.05849 ch2 2.04223 0.00388 0.00000 0.01002 0.01002 2.05225 ch3 2.04618 0.00352 0.00000 0.00913 0.00913 2.05531 ho 1.82145 -0.00397 0.00000 -0.00687 -0.00687 1.81458 hco1 1.90180 -0.00154 0.00000 0.01023 0.01023 1.91204 hco2 1.90138 -0.01719 0.00000 -0.07185 -0.07185 1.82953 hco3 1.87226 -0.00323 0.00000 -0.00264 -0.00264 1.86962 CO 3.02356 -0.07110 0.00000 -0.26858 -0.26858 2.75498 Item Value Threshold Converged? Maximum Force 0.071102 0.000450 NO RMS Force 0.022055 0.000300 NO Maximum Displacement 0.268578 0.001800 NO RMS Displacement 0.086603 0.001200 NO Predicted change in Energy=-1.011917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.457875( 1) 3 3 H 1 1.089305( 2) 2 109.552( 6) 4 4 H 1 1.086004( 3) 2 104.824( 7) 3 119.547( 10) 0 5 5 H 1 1.087625( 4) 2 107.121( 8) 3 -121.369( 11) 0 6 6 H 2 0.960234( 5) 1 103.910( 9) 3 21.075( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.457875 3 1 1.026495 0.000000 -0.364543 4 1 -0.517730 -0.913321 -0.277858 5 1 -0.541075 0.887493 -0.320190 6 1 0.869725 0.335172 1.688717 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457875 0.000000 3 H 1.089305 2.091626 0.000000 4 H 1.086004 2.028538 1.796190 0.000000 5 H 1.087625 2.059593 1.801913 1.801463 0.000000 6 H 1.928867 0.960234 2.086335 2.711306 2.516173 6 6 H 0.000000 Interatomic angles: O2-C1-H3=109.5517 O2-C1-H4=104.8242 H3-C1-H4=111.3226 O2-C1-H5=107.1212 H3-C1-H5=111.7327 H4-C1-H5=111.9475 C1-O2-H6=103.9103 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.689868 0.016658 0.000786 2 8 0.761284 -0.123185 0.000237 3 1 -0.960871 1.006280 -0.364985 4 1 -1.044324 -0.762219 -0.667881 5 1 -1.026345 -0.140966 1.022973 6 1 1.080470 0.782442 0.003279 ---------------------------------------------------------- Rotational constants (GHZ): 124.2014126 24.2909729 23.4001434 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9429652463 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.412D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.074988545 A.U. after 11 cycles Convg = 0.3825D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1231740824D-01 E2= -0.4558588861D-01 alpha-beta T2 = 0.7932087715D-01 E2= -0.3133877725D+00 beta-beta T2 = 0.1231740824D-01 E2= -0.4558588861D-01 ANorm= 0.1050692959D+01 E2 = -0.4045595497D+00 EUMP2 = -0.11547954809514D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003609532 -0.000487939 0.029547670 2 8 0.008767109 0.000716266 -0.012670200 3 1 -0.000815061 -0.000711417 -0.005802276 4 1 -0.000470670 0.000413116 -0.007677389 5 1 -0.000063160 0.000013789 -0.008317296 6 1 -0.003808685 0.000056185 0.004919491 ------------------------------------------------------------------- Cartesian Forces: Max 0.029547670 RMS 0.008583914 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.007751( 1) 3 H 1 0.001174( 2) 2 0.011817( 6) 4 H 1 0.001841( 3) 2 0.015298( 7) 3 0.001217( 10) 0 5 H 1 0.002491( 4) 2 0.016310( 8) 3 -0.000092( 11) 0 6 H 2 -0.002247( 5) 1 0.010207( 9) 3 0.002505( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016310068 RMS 0.008305244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17527 hcoh1 0.00089 0.22481 hcoh2 0.00174 -0.11248 0.22764 hoch -0.00013 0.00219 0.00250 0.00647 ch1 -0.00075 -0.00010 0.00005 -0.00026 0.35896 ch2 0.00020 -0.00005 0.00016 -0.00028 -0.00018 ch3 0.00066 -0.00004 0.00024 -0.00034 -0.00024 ho -0.00071 0.00002 -0.00022 0.00029 0.00021 hco1 0.00612 -0.06392 0.06348 -0.00133 -0.00109 hco2 0.01531 -0.00116 -0.05998 -0.00097 -0.00127 hco3 0.00988 0.06449 0.00195 -0.00168 -0.00147 CO 0.01895 0.00186 0.00051 0.00314 0.00111 ch2 ch3 ho hco1 hco2 ch2 0.35892 ch3 -0.00020 0.35636 ho 0.00017 0.00019 0.54634 hco1 -0.00073 -0.00072 0.00056 0.23406 hco2 -0.00034 0.00002 -0.00016 0.04387 0.24912 hco3 -0.00089 -0.00080 0.00060 0.03752 0.04506 CO 0.00235 0.00336 -0.00306 0.01735 0.02542 hco3 CO hco3 0.23748 CO 0.02449 0.23630 Eigenvalues --- 0.00625 0.07933 0.13812 0.16985 0.22356 Eigenvalues --- 0.23271 0.34299 0.35645 0.35893 0.35925 Eigenvalues --- 0.39792 0.54638 RFO step: Lambda=-3.83096415D-03. Quartic linear search produced a step of 0.00310. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.81358 0.01021 -0.00033 0.05506 0.05473 1.86831 hcoh1 2.08650 0.00122 -0.00001 -0.00685 -0.00686 2.07964 hcoh2 -2.11829 -0.00009 -0.00007 -0.00547 -0.00553 -2.12382 hoch 0.36784 0.00250 0.00006 0.28229 0.28235 0.65019 ch1 2.05849 0.00117 0.00005 0.00418 0.00423 2.06272 ch2 2.05225 0.00184 0.00003 0.00585 0.00588 2.05813 ch3 2.05531 0.00249 0.00003 0.00777 0.00780 2.06311 ho 1.81458 -0.00225 -0.00002 -0.00454 -0.00456 1.81002 hco1 1.91204 0.01182 0.00003 0.03552 0.03555 1.94758 hco2 1.82953 0.01530 -0.00022 0.04574 0.04551 1.87504 hco3 1.86962 0.01631 -0.00001 0.06082 0.06082 1.93043 CO 2.75498 -0.00775 -0.00083 -0.05294 -0.05378 2.70121 Item Value Threshold Converged? Maximum Force 0.016310 0.000450 NO RMS Force 0.008305 0.000300 NO Maximum Displacement 0.282352 0.001800 NO RMS Displacement 0.087966 0.001200 NO Predicted change in Energy=-1.737730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.429418( 1) 3 3 H 1 1.091542( 2) 2 111.588( 6) 4 4 H 1 1.089117( 3) 2 107.432( 7) 3 119.155( 10) 0 5 5 H 1 1.091753( 4) 2 110.606( 8) 3 -121.686( 11) 0 6 6 H 2 0.957820( 5) 1 107.046( 9) 3 37.253( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.429418 3 1 1.014972 0.000000 -0.401618 4 1 -0.506215 -0.907453 -0.326270 5 1 -0.536774 0.869579 -0.384226 6 1 0.728902 0.554332 1.710198 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429418 0.000000 3 H 1.091542 2.093528 0.000000 4 H 1.089117 2.040138 1.772895 0.000000 5 H 1.091753 2.081729 1.778872 1.778240 0.000000 6 H 1.939937 0.957820 2.202018 2.794553 2.467372 6 6 H 0.000000 Interatomic angles: O2-C1-H3=111.5884 O2-C1-H4=107.4319 H3-C1-H4=108.7818 O2-C1-H5=110.6057 H3-C1-H5=109.1282 H4-C1-H5=109.2501 C1-O2-H6=107.0463 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.670027 0.018077 0.000743 2 8 0.752365 -0.123469 0.000881 3 1 -0.989706 0.860813 -0.614941 4 1 -1.089011 -0.897822 -0.413694 5 1 -1.042490 0.156340 1.017639 6 1 1.122445 0.759966 -0.000504 ---------------------------------------------------------- Rotational constants (GHZ): 127.8571114 24.6548514 23.7755591 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2271436909 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.333D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.078701721 A.U. after 11 cycles Convg = 0.2040D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1220025482D-01 E2= -0.4549807390D-01 alpha-beta T2 = 0.7848276114D-01 E2= -0.3124063629D+00 beta-beta T2 = 0.1220025482D-01 E2= -0.4549807390D-01 ANorm= 0.1050182494D+01 E2 = -0.4034025107D+00 EUMP2 = -0.11548210423216D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371348 0.001185416 0.006866482 2 8 0.000909134 -0.002661188 -0.003897259 3 1 0.001360221 -0.000852031 -0.001408651 4 1 -0.000498976 0.000054498 0.000143762 5 1 -0.000734790 0.001042143 -0.002217941 6 1 -0.000664240 0.001231163 0.000513607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006866482 RMS 0.002178019 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.003384( 1) 3 H 1 0.001783( 2) 2 0.001669( 6) 4 H 1 0.000143( 3) 2 -0.000403( 7) 3 0.000908( 10) 0 5 H 1 0.001972( 4) 2 0.003359( 8) 3 -0.000150( 11) 0 6 H 2 0.000358( 5) 1 0.000774( 9) 3 0.002392( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003383652 RMS 0.001827185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.47D+00 RLast= 3.05D-01 DXMaxT set to 6.00D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17700 hcoh1 0.00101 0.22493 hcoh2 0.00204 -0.11236 0.22762 hoch -0.00285 0.00015 0.00262 0.00677 ch1 -0.00104 -0.00011 0.00024 -0.00364 0.35868 ch2 0.00019 -0.00012 0.00022 -0.00072 -0.00035 ch3 0.00054 -0.00002 0.00048 -0.00428 -0.00056 ho -0.00084 0.00009 -0.00025 -0.00010 0.00032 hco1 0.00670 -0.06407 0.06395 -0.00585 -0.00190 hco2 0.01734 -0.00113 -0.05962 -0.00242 -0.00168 hco3 0.01069 0.06432 0.00268 -0.00976 -0.00270 CO 0.02222 0.00311 -0.00003 0.00863 0.00356 ch2 ch3 ho hco1 hco2 ch2 0.35886 ch3 -0.00039 0.35602 ho 0.00020 0.00031 0.54633 hco1 -0.00107 -0.00155 0.00071 0.23264 hco2 -0.00042 -0.00023 -0.00021 0.04413 0.25110 hco3 -0.00139 -0.00205 0.00080 0.03543 0.04551 CO 0.00333 0.00640 -0.00362 0.02365 0.02979 hco3 CO hco3 0.23434 CO 0.03407 0.22604 Eigenvalues --- 0.00539 0.07917 0.13813 0.16887 0.20757 Eigenvalues --- 0.23302 0.34912 0.35634 0.35891 0.35938 Eigenvalues --- 0.39805 0.54638 RFO step: Lambda=-7.19232241D-04. Quartic linear search produced a step of 0.36456. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.86831 0.00077 0.01995 -0.00715 0.01280 1.88111 hcoh1 2.07964 0.00091 -0.00250 -0.00729 -0.00979 2.06985 hcoh2 -2.12382 -0.00015 -0.00202 -0.01624 -0.01826 -2.14208 hoch 0.65019 0.00239 0.10293 0.28410 0.38703 1.03722 ch1 2.06272 0.00178 0.00154 0.00862 0.01016 2.07288 ch2 2.05813 0.00014 0.00214 -0.00056 0.00158 2.05972 ch3 2.06311 0.00197 0.00284 0.00880 0.01164 2.07476 ho 1.81002 0.00036 -0.00166 0.00228 0.00062 1.81063 hco1 1.94758 0.00167 0.01296 0.00544 0.01839 1.96598 hco2 1.87504 -0.00040 0.01659 -0.02694 -0.01034 1.86470 hco3 1.93043 0.00336 0.02217 0.01500 0.03717 1.96761 CO 2.70121 -0.00338 -0.01960 -0.01705 -0.03666 2.66455 Item Value Threshold Converged? Maximum Force 0.003384 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.387032 0.001800 NO RMS Displacement 0.113211 0.001200 NO Predicted change in Energy=-4.859663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.410020( 1) 3 3 H 1 1.096920( 2) 2 112.642( 6) 4 4 H 1 1.089955( 3) 2 106.839( 7) 3 118.594( 10) 0 5 5 H 1 1.097914( 4) 2 112.736( 8) 3 -122.732( 11) 0 6 6 H 2 0.958146( 5) 1 107.780( 9) 3 59.428( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.410020 3 1 1.012376 0.000000 -0.422289 4 1 -0.499279 -0.915983 -0.315747 5 1 -0.547527 0.851810 -0.424321 6 1 0.464051 0.785556 1.702598 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410020 0.000000 3 H 1.096920 2.093385 0.000000 4 H 1.089955 2.016576 1.770728 0.000000 5 H 1.097914 2.095274 1.777324 1.771781 0.000000 6 H 1.931652 0.958146 2.330859 2.810153 2.356155 6 6 H 0.000000 Interatomic angles: O2-C1-H3=112.6423 O2-C1-H4=106.8393 H3-C1-H4=108.1342 O2-C1-H5=112.7356 H3-C1-H5=108.1482 H4-C1-H5=108.1563 C1-O2-H6=107.7797 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.658078 -0.018707 -0.000009 2 8 -0.744992 0.121121 0.000460 3 1 1.027014 -0.572123 -0.872275 4 1 1.075652 0.987473 -0.035154 5 1 1.035409 -0.514330 0.904089 6 1 -1.126607 -0.757749 -0.000288 ---------------------------------------------------------- Rotational constants (GHZ): 128.5101425 25.0630385 24.1655074 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4530359788 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.237D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.079614895 A.U. after 13 cycles Convg = 0.6146D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1215587689D-01 E2= -0.4549940404D-01 alpha-beta T2 = 0.7817711364D-01 E2= -0.3120935116D+00 beta-beta T2 = 0.1215587689D-01 E2= -0.4549940404D-01 ANorm= 0.1049994699D+01 E2 = -0.4030923197D+00 EUMP2 = -0.11548270721494D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213106 0.000198547 -0.008200766 2 8 0.000005864 -0.000059218 0.005150143 3 1 0.000048263 -0.000406586 0.001207181 4 1 0.000004903 0.000131085 0.000098616 5 1 -0.000040883 -0.000521663 0.001628101 6 1 0.000194958 0.000657835 0.000116724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200766 RMS 0.002344327 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.005267( 1) 3 H 1 -0.000420( 2) 2 -0.002348( 6) 4 H 1 -0.000141( 3) 2 -0.000124( 7) 3 0.000115( 10) 0 5 H 1 -0.001014( 4) 2 -0.002781( 8) 3 -0.000606( 11) 0 6 H 2 0.000669( 5) 1 -0.000167( 9) 3 0.000287( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005266868 RMS 0.001896626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 Trust test= 1.24D+00 RLast= 3.92D-01 DXMaxT set to 8.49D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17702 hcoh1 0.00099 0.22494 hcoh2 0.00205 -0.11237 0.22755 hoch -0.00245 -0.00016 0.00331 0.00783 ch1 -0.00102 -0.00012 0.00024 -0.00333 0.35870 ch2 0.00020 -0.00012 0.00022 -0.00047 -0.00034 ch3 0.00059 -0.00005 0.00045 -0.00320 -0.00052 ho -0.00087 0.00011 -0.00021 -0.00109 0.00030 hco1 0.00683 -0.06416 0.06384 -0.00268 -0.00181 hco2 0.01735 -0.00114 -0.05968 -0.00175 -0.00167 hco3 0.01084 0.06420 0.00258 -0.00610 -0.00258 CO 0.02196 0.00332 0.00023 0.00170 0.00335 ch2 ch3 ho hco1 hco2 ch2 0.35886 ch3 -0.00038 0.35608 ho 0.00020 0.00028 0.54633 hco1 -0.00105 -0.00140 0.00067 0.23294 hco2 -0.00042 -0.00024 -0.00018 0.04408 0.25107 hco3 -0.00135 -0.00184 0.00072 0.03590 0.04548 CO 0.00328 0.00609 -0.00353 0.02302 0.02990 hco3 CO hco3 0.23503 CO 0.03306 0.22734 Eigenvalues --- 0.00736 0.07923 0.13814 0.16907 0.20866 Eigenvalues --- 0.23302 0.34914 0.35637 0.35891 0.35938 Eigenvalues --- 0.39804 0.54638 RFO step: Lambda=-1.69795786D-04. Quartic linear search produced a step of -0.11715. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.88111 -0.00017 -0.00150 -0.00098 -0.00248 1.87863 hcoh1 2.06985 0.00012 0.00115 0.00049 0.00164 2.07149 hcoh2 -2.14208 -0.00061 0.00214 -0.00104 0.00110 -2.14098 hoch 1.03722 0.00029 -0.04534 0.07213 0.02679 1.06401 ch1 2.07288 -0.00042 -0.00119 -0.00007 -0.00126 2.07162 ch2 2.05972 -0.00014 -0.00019 -0.00044 -0.00063 2.05909 ch3 2.07476 -0.00101 -0.00136 -0.00162 -0.00298 2.07177 ho 1.81063 0.00067 -0.00007 0.00145 0.00138 1.81201 hco1 1.96598 -0.00235 -0.00215 -0.00745 -0.00961 1.95637 hco2 1.86470 -0.00012 0.00121 0.00015 0.00136 1.86606 hco3 1.96761 -0.00278 -0.00435 -0.00867 -0.01303 1.95458 CO 2.66455 0.00527 0.00429 0.02025 0.02454 2.68909 Item Value Threshold Converged? Maximum Force 0.005267 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.026787 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-9.516676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.423008( 1) 3 3 H 1 1.096255( 2) 2 112.092( 6) 4 4 H 1 1.089622( 3) 2 106.917( 7) 3 118.688( 10) 0 5 5 H 1 1.096334( 4) 2 111.989( 8) 3 -122.669( 11) 0 6 6 H 2 0.958876( 5) 1 107.638( 9) 3 60.963( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.423008 3 1 1.015770 0.000000 -0.412293 4 1 -0.500420 -0.914507 -0.317069 5 1 -0.548739 0.855757 -0.410505 6 1 0.443532 0.798943 1.713547 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423008 0.000000 3 H 1.096255 2.097646 0.000000 4 H 1.089622 2.028450 1.773196 0.000000 5 H 1.096334 2.096474 1.783259 1.773387 0.000000 6 H 1.941977 0.958876 2.341999 2.819638 2.345085 6 6 H 0.000000 Interatomic angles: O2-C1-H3=112.0918 O2-C1-H4=106.9172 H3-C1-H4=108.4274 O2-C1-H5=111.9893 H3-C1-H5=108.8416 H4-C1-H5=108.4387 C1-O2-H6=107.6379 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.665707 -0.019072 -0.000021 2 8 -0.750291 0.121989 -0.000052 3 1 1.027120 -0.550499 -0.888131 4 1 1.084552 0.986813 -0.006317 5 1 1.026400 -0.539287 0.895092 6 1 -1.129984 -0.758509 -0.000103 ---------------------------------------------------------- Rotational constants (GHZ): 128.0159463 24.7341389 23.8664020 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2634462373 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.288D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.079414608 A.U. after 10 cycles Convg = 0.2093D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1219619227D-01 E2= -0.4549770746D-01 alpha-beta T2 = 0.7848558831D-01 E2= -0.3123737393D+00 beta-beta T2 = 0.1219619227D-01 E2= -0.4549770746D-01 ANorm= 0.1050179972D+01 E2 = -0.4033691542D+00 EUMP2 = -0.11548278376208D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372235 0.001089419 0.000905164 2 8 -0.000279585 -0.000805014 -0.001909957 3 1 -0.000345324 -0.000094447 0.000515389 4 1 0.000034227 0.000079514 0.000660722 5 1 0.000170999 -0.000411368 0.000375015 6 1 0.000047447 0.000141896 -0.000546332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909957 RMS 0.000667361 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.002456( 1) 3 H 1 -0.000514( 2) 2 -0.000720( 6) 4 H 1 -0.000275( 3) 2 -0.001250( 7) 3 0.000016( 10) 0 5 H 1 -0.000547( 4) 2 -0.000380( 8) 3 -0.000150( 11) 0 6 H 2 -0.000025( 5) 1 -0.001024( 9) 3 0.000047( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002456290 RMS 0.000911614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 5 Trust test= 8.04D-01 RLast= 4.01D-02 DXMaxT set to 8.49D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17559 hcoh1 0.00146 0.22495 hcoh2 0.00226 -0.11232 0.22758 hoch 0.00703 -0.00028 0.00471 0.00556 ch1 -0.00172 0.00011 0.00035 0.00141 0.35836 ch2 -0.00017 0.00000 0.00026 0.00207 -0.00052 ch3 -0.00062 0.00016 0.00048 0.00182 -0.00111 ho -0.00052 0.00016 -0.00012 -0.00082 0.00047 hco1 0.00361 -0.06395 0.06362 0.00392 -0.00339 hco2 0.01687 -0.00058 -0.05932 0.00984 -0.00190 hco3 0.00691 0.06423 0.00216 -0.00270 -0.00451 CO 0.02720 0.00475 0.00195 0.02465 0.00592 ch2 ch3 ho hco1 hco2 ch2 0.35877 ch3 -0.00069 0.35525 ho 0.00029 0.00040 0.54640 hco1 -0.00189 -0.00322 0.00065 0.22994 hco2 -0.00055 -0.00112 0.00037 0.04078 0.25198 hco3 -0.00238 -0.00379 0.00044 0.03349 0.04085 CO 0.00465 0.00707 -0.00170 0.01859 0.03999 hco3 CO hco3 0.23395 CO 0.02297 0.26983 Eigenvalues --- 0.00254 0.08053 0.13804 0.16862 0.23289 Eigenvalues --- 0.24411 0.35231 0.35585 0.35901 0.35941 Eigenvalues --- 0.39843 0.54641 RFO step: Lambda=-3.30513710D-05. Quartic linear search produced a step of -0.18585. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.87863 -0.00102 0.00046 -0.00599 -0.00553 1.87311 hcoh1 2.07149 0.00002 -0.00030 -0.00317 -0.00348 2.06801 hcoh2 -2.14098 -0.00015 -0.00020 -0.00468 -0.00489 -2.14587 hoch 1.06401 0.00005 -0.00498 0.07993 0.07495 1.13896 ch1 2.07162 -0.00051 0.00023 -0.00163 -0.00140 2.07022 ch2 2.05909 -0.00027 0.00012 -0.00106 -0.00095 2.05814 ch3 2.07177 -0.00055 0.00055 -0.00205 -0.00150 2.07027 ho 1.81201 -0.00003 -0.00026 0.00028 0.00003 1.81204 hco1 1.95637 -0.00072 0.00179 -0.00364 -0.00185 1.95452 hco2 1.86606 -0.00125 -0.00025 -0.00608 -0.00633 1.85973 hco3 1.95458 -0.00038 0.00242 0.00094 0.00337 1.95795 CO 2.68909 -0.00246 -0.00456 -0.00928 -0.01385 2.67525 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.074949 0.001800 NO RMS Displacement 0.022240 0.001200 NO Predicted change in Energy=-2.064528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.415681( 1) 3 3 H 1 1.095516( 2) 2 111.986( 6) 4 4 H 1 1.089121( 3) 2 106.554( 7) 3 118.488( 10) 0 5 5 H 1 1.095541( 4) 2 112.182( 8) 3 -122.949( 11) 0 6 6 H 2 0.958891( 5) 1 107.321( 9) 3 65.257( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.415681 3 1 1.015847 0.000000 -0.410134 4 1 -0.497954 -0.917566 -0.310320 5 1 -0.551761 0.851283 -0.413624 6 1 0.383135 0.831371 1.701167 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415681 0.000000 3 H 1.095516 2.089388 0.000000 4 H 1.089121 2.017168 1.772987 0.000000 5 H 1.095541 2.091765 1.783842 1.772680 0.000000 6 H 1.931822 0.958891 2.355651 2.807344 2.312308 6 6 H 0.000000 Interatomic angles: O2-C1-H3=111.9857 O2-C1-H4=106.5545 H3-C1-H4=108.499 O2-C1-H5=112.1822 H3-C1-H5=109.0062 H4-C1-H5=108.4697 C1-O2-H6=107.321 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.662062 -0.019410 0.000159 2 8 0.746559 0.121797 -0.000025 3 1 -1.027808 -0.481500 0.923661 4 1 -1.074738 0.986048 -0.070111 5 1 -1.019480 -0.601899 -0.856093 6 1 1.121928 -0.760567 0.001791 ---------------------------------------------------------- Rotational constants (GHZ): 127.9404378 24.9760190 24.0910727 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3967089322 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.248D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.079547136 A.U. after 12 cycles Convg = 0.5321D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1217031535D-01 E2= -0.4550154176D-01 alpha-beta T2 = 0.7827797041D-01 E2= -0.3122121672D+00 beta-beta T2 = 0.1217031535D-01 E2= -0.4550154176D-01 ANorm= 0.1050056475D+01 E2 = -0.4032152507D+00 EUMP2 = -0.11548276238701D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056519 -0.000720537 -0.002325447 2 8 -0.000127627 0.000982573 0.002826999 3 1 0.000061466 0.000159983 -0.000280012 4 1 -0.000020890 -0.000130743 -0.000630407 5 1 -0.000078030 -0.000022412 -0.000025390 6 1 0.000221600 -0.000268863 0.000434256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826999 RMS 0.000935226 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.003261( 1) 3 H 1 0.000162( 2) 2 0.000490( 6) 4 H 1 0.000299( 3) 2 0.001170( 7) 3 -0.000087( 10) 0 5 H 1 0.000031( 4) 2 0.000030( 8) 3 -0.000149( 11) 0 6 H 2 -0.000015( 5) 1 0.000833( 9) 3 -0.000543( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003261255 RMS 0.001056004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 6 5 Trust test=-1.04D+00 RLast= 7.70D-02 DXMaxT set to 4.24D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17548 hcoh1 0.00209 0.22484 hcoh2 0.00293 -0.11242 0.22747 hoch 0.00220 -0.00013 0.00534 0.01351 ch1 -0.00204 0.00037 0.00059 0.00072 0.35812 ch2 -0.00018 0.00019 0.00048 0.00034 -0.00060 ch3 -0.00131 0.00042 0.00068 0.00211 -0.00153 ho -0.00033 0.00016 -0.00010 -0.00084 0.00056 hco1 0.00190 -0.06337 0.06408 0.00190 -0.00439 hco2 0.01778 0.00012 -0.05848 0.00275 -0.00177 hco3 0.00393 0.06470 0.00239 -0.00141 -0.00598 CO 0.03336 0.00601 0.00400 0.00283 0.00827 ch2 ch3 ho hco1 hco2 ch2 0.35876 ch3 -0.00086 0.35464 ho 0.00035 0.00049 0.54642 hco1 -0.00234 -0.00453 0.00073 0.22742 hco2 -0.00031 -0.00135 0.00062 0.03966 0.25408 hco3 -0.00319 -0.00548 0.00045 0.03044 0.03803 CO 0.00626 0.00886 -0.00107 0.01980 0.04884 hco3 CO hco3 0.23110 CO 0.01968 0.29555 Eigenvalues --- 0.01311 0.08029 0.13788 0.16728 0.23289 Eigenvalues --- 0.25264 0.35551 0.35856 0.35928 0.36457 Eigenvalues --- 0.39895 0.54643 RFO step: Lambda=-3.76124852D-06. Quartic linear search produced a step of -0.63853. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.87311 0.00083 0.00353 -0.00163 0.00190 1.87501 hcoh1 2.06801 -0.00009 0.00222 -0.00044 0.00178 2.06979 hcoh2 -2.14587 -0.00015 0.00312 -0.00065 0.00247 -2.14340 hoch 1.13896 -0.00054 -0.04786 -0.01002 -0.05788 1.08108 ch1 2.07022 0.00016 0.00089 -0.00075 0.00014 2.07036 ch2 2.05814 0.00030 0.00060 -0.00018 0.00042 2.05856 ch3 2.07027 0.00003 0.00096 -0.00091 0.00005 2.07032 ho 1.81204 -0.00002 -0.00002 -0.00005 -0.00007 1.81197 hco1 1.95452 0.00049 0.00118 -0.00079 0.00039 1.95491 hco2 1.85973 0.00117 0.00404 -0.00107 0.00297 1.86270 hco3 1.95795 0.00003 -0.00215 -0.00061 -0.00276 1.95519 CO 2.67525 0.00326 0.00884 -0.00071 0.00813 2.68338 Item Value Threshold Converged? Maximum Force 0.003261 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.057881 0.001800 NO RMS Displacement 0.016946 0.001200 NO Predicted change in Energy=-1.145910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.419984( 1) 3 3 H 1 1.095588( 2) 2 112.008( 6) 4 4 H 1 1.089345( 3) 2 106.725( 7) 3 118.590( 10) 0 5 5 H 1 1.095567( 4) 2 112.024( 8) 3 -122.808( 11) 0 6 6 H 2 0.958854( 5) 1 107.430( 9) 3 61.941( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.419984 3 1 1.015754 0.000000 -0.410558 4 1 -0.499247 -0.916052 -0.313489 5 1 -0.550285 0.853619 -0.410837 6 1 0.430314 0.807302 1.707201 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419984 0.000000 3 H 1.095588 2.093476 0.000000 4 H 1.089345 2.023197 1.773077 0.000000 5 H 1.095567 2.093654 1.783576 1.773081 0.000000 6 H 1.936864 0.958854 2.340808 2.813755 2.334482 6 6 H 0.000000 Interatomic angles: O2-C1-H3=112.0081 O2-C1-H4=106.7249 H3-C1-H4=108.4854 O2-C1-H5=112.0243 H3-C1-H5=108.975 H4-C1-H5=108.4874 C1-O2-H6=107.4301 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.664275 -0.019284 0.000015 2 8 0.748668 0.121947 0.000002 3 1 -1.025299 -0.535236 0.896547 4 1 -1.079967 0.987579 -0.010010 5 1 -1.023877 -0.552438 -0.886946 6 1 1.125449 -0.759777 0.000306 ---------------------------------------------------------- Rotational constants (GHZ): 127.9604520 24.8433930 23.9674532 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3241121889 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.268D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.079495697 A.U. after 10 cycles Convg = 0.3288D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1218442850D-01 E2= -0.4549955775D-01 alpha-beta T2 = 0.7838828135D-01 E2= -0.3123010457D+00 beta-beta T2 = 0.1218442850D-01 E2= -0.4549955775D-01 ANorm= 0.1050122440D+01 E2 = -0.4033001612D+00 EUMP2 = -0.11548279585832D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081446 0.000069141 -0.000082146 2 8 -0.000087250 -0.000028518 0.000071852 3 1 -0.000031486 0.000004087 -0.000006768 4 1 -0.000004066 -0.000008674 0.000012044 5 1 -0.000012589 -0.000044415 0.000001729 6 1 0.000053946 0.000008379 0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087250 RMS 0.000046047 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000075( 1) 3 H 1 -0.000027( 2) 2 0.000037( 6) 4 H 1 0.000006( 3) 2 -0.000029( 7) 3 -0.000001( 10) 0 5 H 1 -0.000029( 4) 2 0.000020( 8) 3 -0.000066( 11) 0 6 H 2 0.000032( 5) 1 -0.000012( 9) 3 -0.000075( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000075486 RMS 0.000042045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 6 5 7 Trust test= 1.06D+00 RLast= 1.91D-02 DXMaxT set to 4.24D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17619 hcoh1 0.00232 0.22464 hcoh2 0.00277 -0.11280 0.22672 hoch -0.00221 0.00121 0.00851 0.00831 ch1 -0.00218 0.00039 0.00042 0.00010 0.35790 ch2 0.00011 0.00032 0.00059 -0.00151 -0.00056 ch3 -0.00163 0.00041 0.00040 0.00195 -0.00186 ho -0.00016 0.00020 0.00000 -0.00125 0.00065 hco1 0.00221 -0.06294 0.06428 -0.00334 -0.00463 hco2 0.01891 0.00039 -0.05845 -0.00238 -0.00163 hco3 0.00328 0.06510 0.00267 -0.00505 -0.00651 CO 0.03798 0.00684 0.00514 -0.01147 0.00993 ch2 ch3 ho hco1 hco2 ch2 0.35883 ch3 -0.00085 0.35416 ho 0.00037 0.00059 0.54642 hco1 -0.00225 -0.00490 0.00083 0.22731 hco2 0.00005 -0.00136 0.00080 0.04018 0.25557 hco3 -0.00337 -0.00612 0.00048 0.02954 0.03756 CO 0.00735 0.01052 -0.00084 0.02246 0.05384 hco3 CO hco3 0.22980 CO 0.02007 0.30663 Eigenvalues --- 0.00686 0.07981 0.13808 0.16618 0.23291 Eigenvalues --- 0.25323 0.35525 0.35874 0.35923 0.37604 Eigenvalues --- 0.39974 0.54643 RFO step: Lambda=-7.10557819D-07. Quartic linear search produced a step of -0.05103. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.87501 -0.00001 0.00019 -0.00036 -0.00017 1.87484 hcoh1 2.06979 0.00000 0.00009 0.00012 0.00021 2.07000 hcoh2 -2.14340 -0.00007 0.00012 0.00003 0.00015 -2.14325 hoch 1.08108 -0.00008 -0.00087 -0.00911 -0.00999 1.07109 ch1 2.07036 -0.00003 0.00006 -0.00014 -0.00007 2.07029 ch2 2.05856 0.00001 0.00003 -0.00006 -0.00003 2.05853 ch3 2.07032 -0.00003 0.00007 -0.00010 -0.00003 2.07029 ho 1.81197 0.00003 0.00000 0.00003 0.00004 1.81201 hco1 1.95491 0.00004 0.00007 0.00000 0.00007 1.95498 hco2 1.86270 -0.00003 0.00017 -0.00031 -0.00013 1.86257 hco3 1.95519 0.00002 -0.00003 -0.00015 -0.00018 1.95501 CO 2.68338 0.00008 0.00029 -0.00040 -0.00011 2.68327 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009985 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-3.902007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.419925( 1) 3 3 H 1 1.095550( 2) 2 112.012( 6) 4 4 H 1 1.089330( 3) 2 106.717( 7) 3 118.602( 10) 0 5 5 H 1 1.095553( 4) 2 112.014( 8) 3 -122.799( 11) 0 6 6 H 2 0.958872( 5) 1 107.420( 9) 3 61.369( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.419925 3 1 1.015689 0.000000 -0.410617 4 1 -0.499451 -0.915971 -0.313345 5 1 -0.550189 0.853755 -0.410645 6 1 0.438386 0.803024 1.706989 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419925 0.000000 3 H 1.095550 2.093444 0.000000 4 H 1.089330 2.023037 1.773165 0.000000 5 H 1.095553 2.093464 1.783500 1.773125 0.000000 6 H 1.936709 0.958872 2.337173 2.813580 2.337569 6 6 H 0.000000 Interatomic angles: O2-C1-H3=112.0122 O2-C1-H4=106.7173 H3-C1-H4=108.4973 O2-C1-H5=112.0138 H3-C1-H5=108.972 H4-C1-H5=108.4935 C1-O2-H6=107.4202 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.664254 -0.019264 -0.000003 2 8 -0.748632 0.121944 -0.000003 3 1 1.024429 -0.544438 -0.891460 4 1 1.079798 0.987692 -0.000603 5 1 1.024565 -0.543357 0.892040 6 1 -1.125257 -0.759866 0.000066 ---------------------------------------------------------- Rotational constants (GHZ): 127.9542408 24.8464473 23.9697696 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3255197927 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.268D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -115.079496577 A.U. after 12 cycles Convg = 0.5180D-08 -V/T = 2.0011 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Fully direct method. JobTyp=1 Pass 1: I= 1 to 9. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1218423632D-01 E2= -0.4549969529D-01 alpha-beta T2 = 0.7838651660D-01 E2= -0.3123002207D+00 beta-beta T2 = 0.1218423632D-01 E2= -0.4549969529D-01 ANorm= 0.1050121416D+01 E2 = -0.4032996113D+00 EUMP2 = -0.11548279618840D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3520371. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040364 0.000080101 -0.000084973 2 8 -0.000010020 -0.000020363 0.000121324 3 1 -0.000018758 -0.000031256 -0.000022073 4 1 -0.000001891 -0.000010770 -0.000016406 5 1 -0.000012316 -0.000027772 -0.000017086 6 1 0.000002621 0.000010059 0.000019214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121324 RMS 0.000043715 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000141( 1) 3 H 1 -0.000009( 2) 2 0.000057( 6) 4 H 1 0.000015( 3) 2 0.000026( 7) 3 -0.000007( 10) 0 5 H 1 -0.000009( 4) 2 0.000046( 8) 3 -0.000049( 11) 0 6 H 2 0.000015( 5) 1 0.000028( 9) 3 0.000004( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000140538 RMS 0.000049664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 6 5 7 8 Trust test= 8.46D-01 RLast= 9.99D-03 DXMaxT set to 4.24D-01 The second derivative matrix: hoc hcoh1 hcoh2 hoch ch1 hoc 0.17812 hcoh1 0.00241 0.22427 hcoh2 0.00144 -0.11369 0.22473 hoch -0.00106 0.00107 0.00694 0.00846 ch1 -0.00234 0.00022 -0.00042 -0.00015 0.35750 ch2 0.00085 0.00052 0.00066 -0.00097 -0.00042 ch3 -0.00202 0.00022 -0.00054 0.00165 -0.00240 ho 0.00041 0.00032 0.00025 -0.00069 0.00088 hco1 0.00416 -0.06209 0.06480 -0.00149 -0.00443 hco2 0.02105 0.00052 -0.05947 -0.00118 -0.00151 hco3 0.00390 0.06599 0.00363 -0.00378 -0.00659 CO 0.04667 0.00769 0.00518 -0.00543 0.01245 ch2 ch3 ho hco1 hco2 ch2 0.35900 ch3 -0.00074 0.35346 ho 0.00047 0.00084 0.54641 hco1 -0.00187 -0.00480 0.00108 0.22794 hco2 0.00078 -0.00144 0.00133 0.04202 0.25791 hco3 -0.00341 -0.00628 0.00056 0.02886 0.03809 CO 0.00953 0.01290 -0.00008 0.02823 0.06251 hco3 CO hco3 0.22829 CO 0.02242 0.32774 Eigenvalues --- 0.00770 0.07660 0.13818 0.16454 0.23296 Eigenvalues --- 0.25350 0.35454 0.35878 0.35905 0.39255 Eigenvalues --- 0.40900 0.54643 RFO step: Lambda=-1.11689607D-07. Quartic linear search produced a step of -0.09799. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) hoc 1.87484 0.00003 0.00002 0.00005 0.00006 1.87490 hcoh1 2.07000 -0.00001 -0.00002 -0.00034 -0.00036 2.06964 hcoh2 -2.14325 -0.00005 -0.00001 -0.00057 -0.00058 -2.14383 hoch 1.07109 0.00000 0.00098 0.00054 0.00152 1.07261 ch1 2.07029 -0.00001 0.00001 -0.00004 -0.00003 2.07026 ch2 2.05853 0.00001 0.00000 0.00003 0.00004 2.05857 ch3 2.07029 -0.00001 0.00000 -0.00004 -0.00004 2.07025 ho 1.81201 0.00002 0.00000 0.00003 0.00003 1.81203 hco1 1.95498 0.00006 -0.00001 0.00027 0.00026 1.95524 hco2 1.86257 0.00003 0.00001 -0.00024 -0.00023 1.86234 hco3 1.95501 0.00005 0.00002 0.00027 0.00028 1.95529 CO 2.68327 0.00014 0.00001 0.00044 0.00045 2.68372 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-5.979709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! hoc 107.4202 -DE/DX = 0. ! ! hcoh1 118.6023 -DE/DX = 0. ! ! hcoh2 -122.7991 -DE/DX = 0. ! ! hoch 61.3691 -DE/DX = 0. ! ! ch1 1.0955 -DE/DX = 0. ! ! ch2 1.0893 -DE/DX = 0. ! ! ch3 1.0956 -DE/DX = 0. ! ! ho 0.9589 -DE/DX = 0. ! ! hco1 112.0122 -DE/DX = 0.0001 ! ! hco2 106.7173 -DE/DX = 0. ! ! hco3 112.0138 -DE/DX = 0. ! ! CO 1.4199 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 1.419925( 1) 3 3 H 1 1.095550( 2) 2 112.012( 6) 4 4 H 1 1.089330( 3) 2 106.717( 7) 3 118.602( 10) 0 5 5 H 1 1.095553( 4) 2 112.014( 8) 3 -122.799( 11) 0 6 6 H 2 0.958872( 5) 1 107.420( 9) 3 61.369( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 1.419925 3 1 1.015689 0.000000 -0.410617 4 1 -0.499451 -0.915971 -0.313345 5 1 -0.550189 0.853755 -0.410645 6 1 0.438386 0.803024 1.706989 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419925 0.000000 3 H 1.095550 2.093444 0.000000 4 H 1.089330 2.023037 1.773165 0.000000 5 H 1.095553 2.093464 1.783500 1.773125 0.000000 6 H 1.936709 0.958872 2.337173 2.813580 2.337569 6 6 H 0.000000 Interatomic angles: O2-C1-H3=112.0122 O2-C1-H4=106.7173 H3-C1-H4=108.4973 O2-C1-H5=112.0138 H3-C1-H5=108.972 H4-C1-H5=108.4935 C1-O2-H6=107.4202 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.664254 -0.019264 -0.000003 2 8 -0.748632 0.121944 -0.000003 3 1 1.024429 -0.544438 -0.891460 4 1 1.079798 0.987692 -0.000603 5 1 1.024565 -0.543357 0.892040 6 1 -1.125257 -0.759866 0.000066 ---------------------------------------------------------- Rotational constants (GHZ): 127.9542408 24.8464473 23.9697696 Isotopes: C-12,O-16,H-1,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 68 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions 102 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3255197927 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.55860 -11.27428 -1.36044 -0.92719 -0.69306 Alpha occ. eigenvalues -- -0.62131 -0.59409 -0.50535 -0.45213 Alpha virt. eigenvalues -- 0.06986 0.08876 0.10537 0.10595 0.24163 Alpha virt. eigenvalues -- 0.25889 0.27586 0.28331 0.30233 0.31401 Alpha virt. eigenvalues -- 0.32094 0.36129 0.43191 0.53344 0.55814 Alpha virt. eigenvalues -- 0.70034 0.74204 0.80044 0.80811 0.86858 Alpha virt. eigenvalues -- 1.04086 1.17583 1.22998 1.26080 1.36655 Alpha virt. eigenvalues -- 1.43711 1.61820 1.67230 1.70961 1.77084 Alpha virt. eigenvalues -- 1.79335 1.79409 1.93569 1.95300 2.07482 Alpha virt. eigenvalues -- 2.29372 2.33402 2.41649 2.51129 2.69109 Alpha virt. eigenvalues -- 2.73787 2.78500 2.81557 2.82878 2.99052 Alpha virt. eigenvalues -- 3.14734 3.34768 3.46817 3.59337 3.68461 Alpha virt. eigenvalues -- 4.13186 4.17895 4.31870 4.42460 5.55140 Alpha virt. eigenvalues -- 5.91143 6.20342 25.05014 51.59397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.736823 0.149368 0.421448 0.432736 0.421446 -0.016720 2 O 0.149368 8.090115 -0.039543 -0.051360 -0.039546 0.305014 3 H 0.421448 -0.039543 0.605176 -0.031735 -0.042642 -0.006426 4 H 0.432736 -0.051360 -0.031735 0.557647 -0.031750 0.007097 5 H 0.421446 -0.039546 -0.042642 -0.031750 0.605174 -0.006421 6 H -0.016720 0.305014 -0.006426 0.007097 -0.006421 0.463136 Total atomic charges: 1 1 C -0.145101 2 O -0.414047 3 H 0.093723 4 H 0.117366 5 H 0.093739 6 H 0.254321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159727 2 O -0.159727 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 84.4083 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.0901 Y= -1.7024 Z= 0.0001 Tot= 2.0214 Quadrupole moment (Debye-Ang): XX= -13.0970 YY= -12.1357 ZZ= -13.7608 XY= 2.4233 XZ= -0.0002 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= -3.7255 YYY= -0.7928 ZZZ= 0.0009 XYY= -1.6901 XXY= -2.5894 XXZ= 0.0002 XZZ= -0.1774 YZZ= -0.7892 YYZ= -0.0010 XYZ= 0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -61.8874 YYYY= -19.7820 ZZZZ= -19.7523 XXXY= 4.2240 XXXZ= -0.0003 YYYX= 3.3254 YYYZ= -0.0001 ZZZX= 0.0009 ZZZY= 0.0000 XXYY= -12.5276 XXZZ= -14.3769 YYZZ= -6.7542 XXYZ= -0.0003 YYXZ= -0.0013 ZZXY= -0.0798 N-N= 4.032551979273D+01 E-N=-3.517948139985D+02 KE= 1.149576954562D+02 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-311+G(d,p)\C1H4O1\GLASER\04-Mar-1998\1\\ # MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-311+G**, SN2(MeCl by hydroxide), MeOH\\0,1\C\O,1,CO\H,1,ch1,2,hco1\H,1,ch2,2,hc o2,3,hcoh1,0\H,1,ch3,2,hco3,3,hcoh2,0\H,2,ho,1,hoc,3,hoch,0\\hoc=107.4 2016588\hcoh1=118.60231353\hcoh2=-122.79912301\hoch=61.36905369\ch1=1. 09554977\ch2=1.08932972\ch3=1.09555264\ho=0.95887212\hco1=112.01222046 \hco2=106.71726391\hco3=112.01376333\CO=1.4199249\\Version=SGI-G94RevC .3\HF=-115.0794966\MP2=-115.4827962\RMSD=5.180e-09\RMSF=4.371e-05\Dipo le=0.288281,0.5280187,-0.4638957\PG=C01 [X(C1H4O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 13 minutes 47.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94