Entering Gaussian System, Link 0=g03 Initial command: /local/Gaussian/g03/l1.exe /scratch/cgr061/esther/17577/Gau-17582.inp -scrdir=/scratch/cgr061/esther/17577/ Entering Link 1 = /local/Gaussian/g03/l1.exe PID= 17583. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 18-Feb-2011 ****************************************** %Chk=esther.chk %Nproc=1 Will use up to 1 processors via shared memory. ---------------------- # HF/6-31G* # OPT FREQ ---------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C1 26.756 -16.437 12.168 C2 29.592 -18.159 13.924 C3 29.508 -19.594 14.474 C4 28.061 -16.591 12.971 O1 28.324 -17.85 13.332 O2 28.766 -15.671 13.324 H1 26.388 -17.421 11.88 H2 26.947 -15.844 11.273 H3 26.009 -15.935 12.783 H4 30.38 -18.092 13.174 H5 29.824 -17.454 14.723 H6 29.797 -19.599 15.525 H7 30.181 -20.24 13.909 H8 28.486 -19.961 14.377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.0893 estimate D2E/DX2 ! ! R3 R(1,8) 1.0905 estimate D2E/DX2 ! ! R4 R(1,9) 1.0901 estimate D2E/DX2 ! ! R5 R(2,3) 1.5391 estimate D2E/DX2 ! ! R6 R(2,5) 1.4331 estimate D2E/DX2 ! ! R7 R(2,10) 1.0899 estimate D2E/DX2 ! ! R8 R(2,11) 1.0905 estimate D2E/DX2 ! ! R9 R(3,12) 1.09 estimate D2E/DX2 ! ! R10 R(3,13) 1.0906 estimate D2E/DX2 ! ! R11 R(3,14) 1.0902 estimate D2E/DX2 ! ! R12 R(4,5) 1.3359 estimate D2E/DX2 ! ! R13 R(4,6) 1.2116 estimate D2E/DX2 ! ! A1 A(4,1,7) 109.4998 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5066 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.4255 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4752 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4908 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4295 estimate D2E/DX2 ! ! A7 A(3,2,5) 107.4795 estimate D2E/DX2 ! ! A8 A(3,2,10) 110.0401 estimate D2E/DX2 ! ! A9 A(3,2,11) 110.6429 estimate D2E/DX2 ! ! A10 A(5,2,10) 110.01 estimate D2E/DX2 ! ! A11 A(5,2,11) 110.5792 estimate D2E/DX2 ! ! A12 A(10,2,11) 108.0965 estimate D2E/DX2 ! ! A13 A(2,3,12) 109.5342 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4786 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.465 estimate D2E/DX2 ! ! A16 A(12,3,13) 109.4619 estimate D2E/DX2 ! ! A17 A(12,3,14) 109.4379 estimate D2E/DX2 ! ! A18 A(13,3,14) 109.4496 estimate D2E/DX2 ! ! A19 A(1,4,5) 113.7026 estimate D2E/DX2 ! ! A20 A(1,4,6) 124.6849 estimate D2E/DX2 ! ! A21 A(5,4,6) 121.4886 estimate D2E/DX2 ! ! A22 A(2,5,4) 119.2771 estimate D2E/DX2 ! ! D1 D(7,1,4,5) -10.8981 estimate D2E/DX2 ! ! D2 D(7,1,4,6) 173.1124 estimate D2E/DX2 ! ! D3 D(8,1,4,5) -130.9421 estimate D2E/DX2 ! ! D4 D(8,1,4,6) 53.0684 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 109.1154 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -66.8741 estimate D2E/DX2 ! ! D7 D(5,2,3,12) -126.4007 estimate D2E/DX2 ! ! D8 D(5,2,3,13) 113.5675 estimate D2E/DX2 ! ! D9 D(5,2,3,14) -6.4067 estimate D2E/DX2 ! ! D10 D(10,2,3,12) 113.8149 estimate D2E/DX2 ! ! D11 D(10,2,3,13) -6.2169 estimate D2E/DX2 ! ! D12 D(10,2,3,14) -126.1911 estimate D2E/DX2 ! ! D13 D(11,2,3,12) -5.5744 estimate D2E/DX2 ! ! D14 D(11,2,3,13) -125.6061 estimate D2E/DX2 ! ! D15 D(11,2,3,14) 114.4196 estimate D2E/DX2 ! ! D16 D(3,2,5,4) 169.3483 estimate D2E/DX2 ! ! D17 D(10,2,5,4) -70.8482 estimate D2E/DX2 ! ! D18 D(11,2,5,4) 48.4818 estimate D2E/DX2 ! ! D19 D(1,4,5,2) 171.6226 estimate D2E/DX2 ! ! D20 D(6,4,5,2) -12.2445 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.756000 -16.437000 12.168000 2 6 0 29.592000 -18.159000 13.924000 3 6 0 29.508000 -19.594000 14.474000 4 6 0 28.061000 -16.591000 12.971000 5 8 0 28.324000 -17.850000 13.332000 6 8 0 28.766000 -15.671000 13.324000 7 1 0 26.388000 -17.421000 11.880000 8 1 0 26.947000 -15.844000 11.273000 9 1 0 26.009000 -15.935000 12.783000 10 1 0 30.380000 -18.092000 13.174000 11 1 0 29.824000 -17.454000 14.723000 12 1 0 29.797000 -19.599000 15.525000 13 1 0 30.181000 -20.240000 13.909000 14 1 0 28.486000 -19.961000 14.377000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.753893 0.000000 3 C 4.780982 1.539084 0.000000 4 C 1.539984 2.389727 3.656614 0.000000 5 O 2.410413 1.433098 2.397406 1.335878 0.000000 6 O 2.441965 2.689316 4.154876 1.211625 2.223391 7 H 1.089323 3.871459 4.602735 2.162894 2.457731 8 H 1.090484 4.402619 5.555864 2.163841 3.187420 9 H 1.090063 4.368747 5.337674 2.162495 3.054153 10 H 4.109068 1.089923 2.169421 2.769832 2.076214 11 H 4.120065 1.090527 2.177489 2.631053 2.083674 12 H 5.524072 2.163059 1.090022 4.310995 3.168277 13 H 5.405970 2.162801 1.090628 4.323129 3.081149 14 H 4.504571 2.162325 1.090221 3.676188 2.361057 6 7 8 9 10 6 O 0.000000 7 H 3.286719 0.000000 8 H 2.746869 1.779848 0.000000 9 H 2.821954 1.779676 1.779951 0.000000 10 H 2.913544 4.249793 4.522477 4.889905 0.000000 11 H 2.501131 4.459802 4.771973 4.541496 1.765101 12 H 4.619150 5.445272 6.348388 5.940741 2.852742 13 H 4.818735 5.143000 6.060699 6.099712 2.278976 14 H 4.426207 4.133789 5.380802 4.988491 2.920206 11 12 13 14 11 H 0.000000 12 H 2.290187 0.000000 13 H 2.924353 1.780391 0.000000 14 H 2.862693 1.779795 1.780418 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.180416 -0.885668 0.016578 2 6 0 -1.329411 0.435919 0.178575 3 6 0 -2.575963 -0.418685 -0.112186 4 6 0 1.035451 0.144001 -0.003100 5 8 0 -0.181807 -0.406114 0.011973 6 8 0 1.187291 1.342210 -0.099398 7 1 0 1.776940 -1.874011 0.233397 8 1 0 2.903524 -0.611493 0.785407 9 1 0 2.672664 -0.899098 -0.955918 10 1 0 -1.367476 0.816885 1.199039 11 1 0 -1.281014 1.288476 -0.499698 12 1 0 -3.187214 0.073827 -0.868461 13 1 0 -3.156703 -0.538004 0.803223 14 1 0 -2.267560 -1.398755 -0.476786 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3937245 2.0433729 1.7057757 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.3597319463 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.865048476 A.U. after 15 cycles Convg = 0.5511D-08 -V/T = 2.0025 S**2 = 0.0000 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60390 -20.54170 -11.38209 -11.28882 -11.24360 Alpha occ. eigenvalues -- -11.22417 -1.45664 -1.34731 -1.04848 -0.99483 Alpha occ. eigenvalues -- -0.86859 -0.77780 -0.68466 -0.67771 -0.65806 Alpha occ. eigenvalues -- -0.60957 -0.57545 -0.56071 -0.55456 -0.53663 Alpha occ. eigenvalues -- -0.50511 -0.49612 -0.44627 -0.43428 Alpha virt. eigenvalues -- 0.18479 0.23915 0.25334 0.27639 0.28070 Alpha virt. eigenvalues -- 0.30131 0.31890 0.33244 0.37239 0.38500 Alpha virt. eigenvalues -- 0.39365 0.41463 0.50275 0.55617 0.72170 Alpha virt. eigenvalues -- 0.73071 0.74381 0.74684 0.77008 0.81451 Alpha virt. eigenvalues -- 0.82656 0.83209 0.91379 0.94370 0.98415 Alpha virt. eigenvalues -- 0.98602 1.05489 1.08435 1.11292 1.12040 Alpha virt. eigenvalues -- 1.13521 1.16088 1.18386 1.18823 1.19777 Alpha virt. eigenvalues -- 1.21430 1.23843 1.30303 1.33837 1.36698 Alpha virt. eigenvalues -- 1.38882 1.46917 1.60568 1.62657 1.66791 Alpha virt. eigenvalues -- 1.67459 1.78212 1.82230 1.93384 1.99508 Alpha virt. eigenvalues -- 2.03912 2.09551 2.10562 2.17058 2.18389 Alpha virt. eigenvalues -- 2.24164 2.26062 2.27921 2.35659 2.37137 Alpha virt. eigenvalues -- 2.43726 2.53487 2.54474 2.56765 2.58372 Alpha virt. eigenvalues -- 2.65887 2.69125 2.72051 2.81897 2.94027 Alpha virt. eigenvalues -- 2.96575 3.04490 3.12674 3.31573 3.36739 Alpha virt. eigenvalues -- 3.51997 4.38410 4.51271 4.53039 4.60912 Alpha virt. eigenvalues -- 4.83145 4.91285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206113 0.004526 -0.000044 0.364645 -0.080019 -0.065073 2 C 0.004526 4.844638 0.314850 -0.024157 0.160907 0.001709 3 C -0.000044 0.314850 5.162968 0.003835 -0.044192 0.000376 4 C 0.364645 -0.024157 0.003835 4.142421 0.275913 0.569088 5 O -0.080019 0.160907 -0.044192 0.275913 8.452417 -0.086184 6 O -0.065073 0.001709 0.000376 0.569088 -0.086184 8.145323 7 H 0.375632 -0.000122 -0.000047 -0.037195 0.005786 0.002443 8 H 0.382125 -0.000123 0.000000 -0.028491 0.001715 0.000756 9 H 0.380736 -0.000109 0.000004 -0.026194 0.001295 0.000167 10 H -0.000069 0.405769 -0.045028 -0.002250 -0.033975 0.001376 11 H -0.000041 0.404129 -0.042142 -0.004050 -0.031200 0.005867 12 H 0.000003 -0.038463 0.391506 -0.000059 0.002114 0.000008 13 H 0.000002 -0.037683 0.390846 -0.000131 0.001950 -0.000001 14 H -0.000073 -0.035469 0.386232 0.000187 -0.000181 0.000002 7 8 9 10 11 12 1 C 0.375632 0.382125 0.380736 -0.000069 -0.000041 0.000003 2 C -0.000122 -0.000123 -0.000109 0.405769 0.404129 -0.038463 3 C -0.000047 0.000000 0.000004 -0.045028 -0.042142 0.391506 4 C -0.037195 -0.028491 -0.026194 -0.002250 -0.004050 -0.000059 5 O 0.005786 0.001715 0.001295 -0.033975 -0.031200 0.002114 6 O 0.002443 0.000756 0.000167 0.001376 0.005867 0.000008 7 H 0.497264 -0.021974 -0.020836 0.000000 0.000009 0.000000 8 H -0.021974 0.476986 -0.018220 0.000026 -0.000004 0.000000 9 H -0.020836 -0.018220 0.473833 -0.000006 0.000012 0.000000 10 H 0.000000 0.000026 -0.000006 0.533582 -0.034513 0.002874 11 H 0.000009 -0.000004 0.000012 -0.034513 0.505351 -0.004167 12 H 0.000000 0.000000 0.000000 0.002874 -0.004167 0.521023 13 H 0.000001 0.000000 0.000000 -0.005157 0.002958 -0.025946 14 H 0.000032 0.000001 0.000001 0.002798 0.001865 -0.021032 13 14 1 C 0.000002 -0.000073 2 C -0.037683 -0.035469 3 C 0.390846 0.386232 4 C -0.000131 0.000187 5 O 0.001950 -0.000181 6 O -0.000001 0.000002 7 H 0.000001 0.000032 8 H 0.000000 0.000001 9 H 0.000000 0.000001 10 H -0.005157 0.002798 11 H 0.002958 0.001865 12 H -0.025946 -0.021032 13 H 0.524043 -0.021250 14 H -0.021250 0.491617 Mulliken atomic charges: 1 1 C -0.568464 2 C -0.000402 3 C -0.519165 4 C 0.766437 5 O -0.626345 6 O -0.575860 7 H 0.199007 8 H 0.207202 9 H 0.209319 10 H 0.174573 11 H 0.195925 12 H 0.172137 13 H 0.170366 14 H 0.195269 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047064 2 C 0.370096 3 C 0.018608 4 C 0.766437 5 O -0.626345 6 O -0.575860 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 729.8005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8945 Y= -1.9760 Z= 0.3713 Tot= 2.2006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4717 YY= -40.9777 ZZ= -35.4151 XY= -5.7606 XZ= -0.0046 YZ= 0.4321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8164 YY= -4.6895 ZZ= 0.8731 XY= -5.7606 XZ= -0.0046 YZ= 0.4321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5689 YYY= -4.2526 ZZZ= 0.2210 XYY= -4.6056 XXY= -4.5602 XXZ= 0.8141 XZZ= 1.8686 YZZ= 1.5642 YYZ= -0.1442 XYZ= 0.9116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0978 YYYY= -180.6580 ZZZZ= -53.8006 XXXY= -11.6311 XXXZ= -0.0428 YYYX= -5.1925 YYYZ= -0.3825 ZZZX= -3.0976 ZZZY= 0.2939 XXYY= -157.6780 XXZZ= -121.4590 YYZZ= -38.4831 XXYZ= 0.1095 YYXZ= 1.2699 ZZXY= -0.5865 N-N= 2.423597319463D+02 E-N=-1.202517524914D+03 KE= 3.051020833539D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013859060 -0.010870112 0.004847519 2 6 0.001179598 -0.000598091 0.008598811 3 6 0.000835852 0.006004605 -0.003674551 4 6 0.019196308 0.024696865 0.023510080 5 8 -0.000856985 0.007750711 -0.013001500 6 8 -0.026129820 -0.027863082 -0.020951276 7 1 0.000269642 0.006148883 0.001274815 8 1 -0.000425536 -0.001222527 0.006779160 9 1 0.005022924 -0.000987252 -0.002671801 10 1 -0.007602010 0.004654145 0.001355888 11 1 -0.005278952 -0.001786424 -0.008900887 12 1 -0.001501468 -0.004576310 -0.004773466 13 1 -0.005091171 -0.001139732 0.005571197 14 1 0.006522559 -0.000211679 0.002036012 ------------------------------------------------------------------- Cartesian Forces: Max 0.027863082 RMS 0.010444623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042464772 RMS 0.008184947 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00249 0.00798 0.01254 0.02540 Eigenvalues --- 0.05268 0.05720 0.05727 0.05766 0.07236 Eigenvalues --- 0.07247 0.11064 0.13576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.24966 0.25000 0.25000 0.28520 0.28600 Eigenvalues --- 0.34740 0.34752 0.34757 0.34787 0.34805 Eigenvalues --- 0.34810 0.34821 0.34891 0.40547 0.58139 Eigenvalues --- 0.991921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10811323D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.07096894 RMS(Int)= 0.00303451 Iteration 2 RMS(Cart)= 0.00319728 RMS(Int)= 0.00090137 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00090136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91015 -0.02190 0.00000 -0.06041 -0.06041 2.84973 R2 2.05852 -0.00598 0.00000 -0.01359 -0.01359 2.04494 R3 2.06072 -0.00630 0.00000 -0.01437 -0.01437 2.04635 R4 2.05992 -0.00540 0.00000 -0.01230 -0.01230 2.04762 R5 2.90845 -0.00041 0.00000 -0.00114 -0.00114 2.90731 R6 2.70816 -0.01009 0.00000 -0.01981 -0.01981 2.68835 R7 2.05966 -0.00614 0.00000 -0.01398 -0.01398 2.04568 R8 2.06080 -0.00880 0.00000 -0.02006 -0.02006 2.04074 R9 2.05984 -0.00498 0.00000 -0.01133 -0.01133 2.04851 R10 2.06099 -0.00535 0.00000 -0.01221 -0.01221 2.04878 R11 2.06022 -0.00622 0.00000 -0.01418 -0.01418 2.04604 R12 2.52444 -0.01529 0.00000 -0.02110 -0.02110 2.50334 R13 2.28964 -0.04246 0.00000 -0.03461 -0.03461 2.25503 A1 1.91113 0.00424 0.00000 0.02580 0.02581 1.93694 A2 1.91125 -0.00231 0.00000 -0.01285 -0.01303 1.89822 A3 1.90984 -0.00263 0.00000 -0.01629 -0.01643 1.89341 A4 1.91070 0.00087 0.00000 0.01157 0.01154 1.92224 A5 1.91097 0.00011 0.00000 0.00415 0.00420 1.91518 A6 1.90991 -0.00029 0.00000 -0.01242 -0.01277 1.89713 A7 1.87587 0.00406 0.00000 0.01270 0.01285 1.88872 A8 1.92056 0.00408 0.00000 0.03070 0.03048 1.95104 A9 1.93108 0.00358 0.00000 0.02994 0.02969 1.96077 A10 1.92004 -0.00566 0.00000 -0.03956 -0.03980 1.88024 A11 1.92997 -0.00476 0.00000 -0.03098 -0.03129 1.89869 A12 1.88664 -0.00131 0.00000 -0.00296 -0.00441 1.88223 A13 1.91173 0.00494 0.00000 0.02393 0.02364 1.93537 A14 1.91076 0.00645 0.00000 0.03184 0.03151 1.94227 A15 1.91053 0.00179 0.00000 0.00720 0.00710 1.91762 A16 1.91047 -0.00523 0.00000 -0.02225 -0.02273 1.88774 A17 1.91005 -0.00372 0.00000 -0.01984 -0.01990 1.89015 A18 1.91026 -0.00424 0.00000 -0.02093 -0.02106 1.88920 A19 1.98448 -0.00916 0.00000 -0.02587 -0.02904 1.95544 A20 2.17616 -0.00410 0.00000 -0.01029 -0.01337 2.16279 A21 2.12038 0.01345 0.00000 0.04518 0.04190 2.16227 A22 2.08178 -0.00929 0.00000 -0.02908 -0.02908 2.05269 D1 -0.19021 0.00209 0.00000 0.07218 0.07152 -0.11869 D2 3.02138 -0.00150 0.00000 -0.07525 -0.07452 2.94686 D3 -2.28537 -0.00017 0.00000 0.05005 0.04949 -2.23588 D4 0.92622 -0.00376 0.00000 -0.09738 -0.09655 0.82967 D5 1.90442 0.00321 0.00000 0.08307 0.08221 1.98663 D6 -1.16717 -0.00039 0.00000 -0.06436 -0.06383 -1.23100 D7 -2.20611 -0.00025 0.00000 -0.01628 -0.01619 -2.22230 D8 1.98213 -0.00083 0.00000 -0.02326 -0.02337 1.95876 D9 -0.11182 -0.00068 0.00000 -0.02151 -0.02155 -0.13337 D10 1.98644 0.00183 0.00000 0.00634 0.00664 1.99309 D11 -0.10850 0.00125 0.00000 -0.00063 -0.00053 -0.10904 D12 -2.20245 0.00139 0.00000 0.00111 0.00128 -2.20117 D13 -0.09729 -0.00140 0.00000 -0.02846 -0.02851 -0.12580 D14 -2.19224 -0.00199 0.00000 -0.03543 -0.03569 -2.22793 D15 1.99700 -0.00184 0.00000 -0.03369 -0.03387 1.96313 D16 2.95568 0.00091 0.00000 0.03314 0.03314 2.98882 D17 -1.23653 0.00504 0.00000 0.05523 0.05447 -1.18206 D18 0.84617 -0.00319 0.00000 0.00695 0.00772 0.85389 D19 2.99538 0.00285 0.00000 0.02433 0.02247 3.01784 D20 -0.21371 0.00556 0.00000 0.16411 0.16597 -0.04774 Item Value Threshold Converged? Maximum Force 0.042465 0.000450 NO RMS Force 0.008185 0.000300 NO Maximum Displacement 0.228524 0.001800 NO RMS Displacement 0.070394 0.001200 NO Predicted change in Energy=-5.844694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.785383 -16.458021 12.197608 2 6 0 29.551963 -18.140608 13.946091 3 6 0 29.514833 -19.592915 14.452404 4 6 0 28.063038 -16.595131 12.986853 5 8 0 28.301647 -17.851616 13.332065 6 8 0 28.812347 -15.691928 13.203070 7 1 0 26.369013 -17.428836 11.962729 8 1 0 26.995851 -15.912274 11.286293 9 1 0 26.076610 -15.888974 12.787451 10 1 0 30.325734 -17.993689 13.203421 11 1 0 29.719843 -17.431991 14.743517 12 1 0 29.789852 -19.644278 15.499703 13 1 0 30.197273 -20.222431 13.892577 14 1 0 28.515612 -19.995306 14.343217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.679980 0.000000 3 C 4.728801 1.538482 0.000000 4 C 1.508015 2.350646 3.638991 0.000000 5 O 2.351203 1.422615 2.399813 1.324712 0.000000 6 O 2.388815 2.663672 4.155962 1.193310 2.222995 7 H 1.082134 3.817265 4.558278 2.147933 2.406012 8 H 1.082881 4.309723 5.469611 2.120633 3.106660 9 H 1.083554 4.300044 5.320960 2.117620 3.016514 10 H 3.987984 1.082527 2.185187 2.668831 2.033141 11 H 4.005162 1.079912 2.190061 2.555623 2.044398 12 H 5.484788 2.175161 1.084024 4.312030 3.182302 13 H 5.355809 2.180201 1.084169 4.304951 3.086800 14 H 4.484386 2.161397 1.082720 3.688596 2.379836 6 7 8 9 10 6 O 0.000000 7 H 3.244253 0.000000 8 H 2.649952 1.774952 0.000000 9 H 2.774135 1.771113 1.760404 0.000000 10 H 2.754713 4.184974 4.369873 4.760032 0.000000 11 H 2.494864 4.354406 4.656401 4.413642 1.747715 12 H 4.674517 5.396341 6.283878 5.936900 2.878285 13 H 4.787369 5.117036 5.968189 6.081119 2.336393 14 H 4.461732 4.106261 5.322181 5.023057 2.929530 11 12 13 14 11 H 0.000000 12 H 2.339002 0.000000 13 H 2.956112 1.755878 0.000000 14 H 2.860244 1.756237 1.755746 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.126461 -0.889379 0.019931 2 6 0 -1.299967 0.449686 0.113481 3 6 0 -2.575304 -0.391839 -0.066185 4 6 0 1.024761 0.138470 -0.042466 5 8 0 -0.176779 -0.417039 0.008262 6 8 0 1.213162 1.316772 -0.052314 7 1 0 1.725602 -1.875703 0.213555 8 1 0 2.820544 -0.608871 0.802361 9 1 0 2.652000 -0.887626 -0.927642 10 1 0 -1.263077 0.920325 1.087648 11 1 0 -1.211604 1.225584 -0.632432 12 1 0 -3.212602 0.031340 -0.834221 13 1 0 -3.145147 -0.444320 0.854656 14 1 0 -2.312496 -1.400223 -0.360083 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6368818 2.0823053 1.7354310 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 244.8600092467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.869300606 A.U. after 13 cycles Convg = 0.8153D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049794 -0.002301914 0.005186379 2 6 0.001220729 -0.003670911 0.002436926 3 6 0.000736321 0.005645321 -0.002048327 4 6 0.010746805 0.001988554 -0.011563849 5 8 -0.002681892 0.002469486 0.001193976 6 8 -0.006506487 -0.006026490 0.002740753 7 1 -0.000593897 0.001865807 0.000239617 8 1 -0.000257038 0.000766828 0.001217287 9 1 -0.001517490 0.000839437 -0.001672343 10 1 0.000435103 0.000409221 0.001565235 11 1 -0.000176509 -0.000896059 0.000134781 12 1 0.000257279 -0.000722624 -0.000320304 13 1 -0.000788415 -0.000359161 0.000267523 14 1 0.000175285 -0.000007496 0.000622344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011563849 RMS 0.003317647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008150364 RMS 0.001959650 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.28D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00248 0.01146 0.01306 0.02498 Eigenvalues --- 0.05130 0.05433 0.05564 0.05579 0.07085 Eigenvalues --- 0.07347 0.11713 0.13655 0.15477 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16412 0.22001 Eigenvalues --- 0.24863 0.24974 0.26086 0.27775 0.30599 Eigenvalues --- 0.34478 0.34743 0.34756 0.34780 0.34800 Eigenvalues --- 0.34812 0.34842 0.35090 0.41561 0.57628 Eigenvalues --- 0.932091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66044890D-03. Quartic linear search produced a step of -0.07442. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.06557585 RMS(Int)= 0.00291708 Iteration 2 RMS(Cart)= 0.00490503 RMS(Int)= 0.00120852 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00120852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84973 0.00040 0.00450 -0.02485 -0.02035 2.82938 R2 2.04494 -0.00150 0.00101 -0.00808 -0.00707 2.03787 R3 2.04635 -0.00069 0.00107 -0.00717 -0.00610 2.04025 R4 2.04762 0.00052 0.00092 -0.00441 -0.00350 2.04412 R5 2.90731 -0.00480 0.00008 -0.00950 -0.00942 2.89789 R6 2.68835 0.00270 0.00147 -0.00482 -0.00335 2.68501 R7 2.04568 -0.00071 0.00104 -0.00703 -0.00599 2.03969 R8 2.04074 -0.00052 0.00149 -0.00932 -0.00782 2.03291 R9 2.04851 -0.00021 0.00084 -0.00514 -0.00429 2.04422 R10 2.04878 -0.00043 0.00091 -0.00584 -0.00493 2.04385 R11 2.04604 -0.00022 0.00105 -0.00636 -0.00531 2.04074 R12 2.50334 -0.00186 0.00157 -0.01073 -0.00916 2.49419 R13 2.25503 -0.00815 0.00258 -0.01924 -0.01667 2.23836 A1 1.93694 0.00161 -0.00192 0.01746 0.01550 1.95245 A2 1.89822 -0.00110 0.00097 -0.01014 -0.00916 1.88905 A3 1.89341 0.00280 0.00122 0.00207 0.00325 1.89665 A4 1.92224 0.00004 -0.00086 0.00558 0.00473 1.92697 A5 1.91518 -0.00157 -0.00031 -0.00153 -0.00192 1.91325 A6 1.89713 -0.00181 0.00095 -0.01421 -0.01326 1.88387 A7 1.88872 -0.00068 -0.00096 0.00434 0.00339 1.89211 A8 1.95104 0.00002 -0.00227 0.01234 0.01007 1.96111 A9 1.96077 -0.00039 -0.00221 0.00932 0.00712 1.96789 A10 1.88024 0.00071 0.00296 -0.01237 -0.00942 1.87082 A11 1.89869 0.00059 0.00233 -0.01104 -0.00871 1.88998 A12 1.88223 -0.00019 0.00033 -0.00417 -0.00383 1.87839 A13 1.93537 0.00078 -0.00176 0.01251 0.01072 1.94609 A14 1.94227 0.00072 -0.00234 0.01571 0.01333 1.95561 A15 1.91762 0.00010 -0.00053 0.00299 0.00246 1.92008 A16 1.88774 -0.00069 0.00169 -0.01149 -0.00986 1.87788 A17 1.89015 -0.00053 0.00148 -0.01052 -0.00904 1.88111 A18 1.88920 -0.00046 0.00157 -0.01061 -0.00905 1.88015 A19 1.95544 0.00258 0.00216 -0.00283 -0.00578 1.94966 A20 2.16279 0.00028 0.00099 -0.00154 -0.00559 2.15720 A21 2.16227 -0.00248 -0.00312 0.01671 0.00841 2.17068 A22 2.05269 -0.00029 0.00216 -0.01294 -0.01078 2.04192 D1 -0.11869 -0.00275 -0.00532 -0.08538 -0.09033 -0.20902 D2 2.94686 0.00249 0.00555 0.09018 0.09529 3.04215 D3 -2.23588 -0.00309 -0.00368 -0.09668 -0.09995 -2.33583 D4 0.82967 0.00215 0.00718 0.07888 0.08567 0.91534 D5 1.98663 -0.00189 -0.00612 -0.07519 -0.08088 1.90575 D6 -1.23100 0.00335 0.00475 0.10037 0.10474 -1.12626 D7 -2.22230 -0.00008 0.00121 -0.02476 -0.02354 -2.24584 D8 1.95876 -0.00022 0.00174 -0.02922 -0.02749 1.93127 D9 -0.13337 -0.00018 0.00160 -0.02799 -0.02638 -0.15975 D10 1.99309 -0.00055 -0.00049 -0.01960 -0.02009 1.97300 D11 -0.10904 -0.00068 0.00004 -0.02407 -0.02404 -0.13308 D12 -2.20117 -0.00064 -0.00010 -0.02283 -0.02293 -2.22410 D13 -0.12580 -0.00004 0.00212 -0.02985 -0.02771 -0.15352 D14 -2.22793 -0.00018 0.00266 -0.03431 -0.03167 -2.25960 D15 1.96313 -0.00013 0.00252 -0.03308 -0.03056 1.93257 D16 2.98882 0.00053 -0.00247 0.03322 0.03076 3.01958 D17 -1.18206 0.00058 -0.00405 0.04335 0.03930 -1.14277 D18 0.85389 0.00105 -0.00057 0.02590 0.02532 0.87921 D19 3.01784 0.00520 -0.00167 0.16939 0.16839 -3.09695 D20 -0.04774 -0.00018 -0.01235 -0.00517 -0.01820 -0.06594 Item Value Threshold Converged? Maximum Force 0.008150 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.200801 0.001800 NO RMS Displacement 0.066089 0.001200 NO Predicted change in Energy=-2.166335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.789473 -16.465484 12.216951 2 6 0 29.544934 -18.134977 13.954806 3 6 0 29.509717 -19.585003 14.452604 4 6 0 28.122306 -16.623218 12.880593 5 8 0 28.334015 -17.869338 13.260609 6 8 0 28.838949 -15.715330 13.135898 7 1 0 26.340762 -17.418379 11.985482 8 1 0 26.926834 -15.885454 11.316756 9 1 0 26.138114 -15.907876 12.876410 10 1 0 30.354531 -17.957711 13.263327 11 1 0 29.638407 -17.422435 14.755326 12 1 0 29.738054 -19.647524 15.508133 13 1 0 30.217425 -20.211894 13.927320 14 1 0 28.525478 -20.003378 14.302785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.660589 0.000000 3 C 4.704175 1.533499 0.000000 4 C 1.497246 2.337353 3.628814 0.000000 5 O 2.333589 1.420845 2.397214 1.319866 0.000000 6 O 2.368026 2.650229 4.142223 1.184491 2.215911 7 H 1.078392 3.828638 4.563247 2.146487 2.408811 8 H 1.079654 4.344434 5.494678 2.102150 3.113602 9 H 1.081704 4.210623 5.231955 2.109206 2.969331 10 H 4.003908 1.079358 2.185445 2.628723 2.022450 11 H 3.933894 1.075772 2.187442 2.540065 2.033553 12 H 5.445308 2.176676 1.081752 4.319842 3.191338 13 H 5.358339 2.183251 1.081558 4.285295 3.078848 14 H 4.458824 2.156689 1.079912 3.689263 2.382628 6 7 8 9 10 6 O 0.000000 7 H 3.234930 0.000000 8 H 2.644694 1.772156 0.000000 9 H 2.720096 1.765344 1.747885 0.000000 10 H 2.709520 4.246659 4.453369 4.704222 0.000000 11 H 2.485133 4.306566 4.640981 4.251619 1.739373 12 H 4.679534 5.377708 6.294741 5.819837 2.876572 13 H 4.769238 5.157807 6.030018 6.022439 2.353939 14 H 4.455025 4.101840 5.331916 4.950474 2.934393 11 12 13 14 11 H 0.000000 12 H 2.351100 0.000000 13 H 2.966806 1.745646 0.000000 14 H 2.846871 1.746378 1.745605 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.110203 -0.886851 0.020183 2 6 0 1.294106 0.455839 -0.067961 3 6 0 2.567204 -0.388074 0.068614 4 6 0 -1.021521 0.139450 -0.036573 5 8 0 0.174155 -0.418522 -0.069312 6 8 0 -1.213425 1.304478 0.057773 7 1 0 -1.738431 -1.878437 -0.183464 8 1 0 -2.869036 -0.614462 -0.697892 9 1 0 -2.558540 -0.862017 1.004286 10 1 0 1.266611 1.010859 -0.993277 11 1 0 1.172573 1.158810 0.737239 12 1 0 3.199280 -0.025665 0.868193 13 1 0 3.154995 -0.386035 -0.839276 14 1 0 2.309198 -1.412876 0.290929 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7316481 2.0995426 1.7499781 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.9266040936 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.869282795 A.U. after 16 cycles Convg = 0.2606D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538317 -0.000088975 -0.007635679 2 6 0.001503606 -0.003722548 -0.001215831 3 6 0.000301113 0.002948485 -0.000929285 4 6 -0.014943214 -0.002584764 0.012964962 5 8 0.002174459 -0.003519781 -0.002877220 6 8 0.011567079 0.005257238 -0.002944063 7 1 -0.000944026 -0.000765816 -0.000745977 8 1 -0.002176844 0.001565700 -0.002470412 9 1 -0.000488771 0.000743672 0.001348142 10 1 0.003499043 -0.000743850 0.001321783 11 1 0.000457386 0.000422478 0.003397606 12 1 0.000910963 0.000838245 0.001561306 13 1 0.001003026 -0.000199827 -0.001859185 14 1 -0.002325503 -0.000150257 0.000083852 ------------------------------------------------------------------- Cartesian Forces: Max 0.014943214 RMS 0.004191083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010393343 RMS 0.002944156 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-8.22D-03 RLast= 3.05D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00237 0.00244 0.01221 0.02320 0.05057 Eigenvalues --- 0.05306 0.05426 0.05504 0.05581 0.07196 Eigenvalues --- 0.07368 0.11790 0.13689 0.15631 0.16000 Eigenvalues --- 0.16000 0.16000 0.16217 0.16973 0.21983 Eigenvalues --- 0.24890 0.24997 0.25862 0.27877 0.30250 Eigenvalues --- 0.34740 0.34755 0.34780 0.34794 0.34807 Eigenvalues --- 0.34820 0.34853 0.35578 0.41291 0.58547 Eigenvalues --- 0.981301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14260758D-03. Quartic linear search produced a step of -0.50005. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03012891 RMS(Int)= 0.00068483 Iteration 2 RMS(Cart)= 0.00093861 RMS(Int)= 0.00030458 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00030458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82938 0.00806 0.01018 0.00467 0.01484 2.84423 R2 2.03787 0.00123 0.00354 -0.00086 0.00267 2.04054 R3 2.04025 0.00262 0.00305 0.00063 0.00368 2.04393 R4 2.04412 0.00150 0.00175 0.00100 0.00274 2.04687 R5 2.89789 -0.00362 0.00471 -0.00749 -0.00278 2.89511 R6 2.68501 0.00583 0.00167 0.00439 0.00606 2.69107 R7 2.03969 0.00166 0.00299 0.00003 0.00303 2.04272 R8 2.03291 0.00285 0.00391 0.00075 0.00466 2.03757 R9 2.04422 0.00167 0.00215 0.00052 0.00267 2.04688 R10 2.04385 0.00168 0.00247 0.00033 0.00279 2.04664 R11 2.04074 0.00217 0.00265 0.00074 0.00339 2.04413 R12 2.49419 0.00495 0.00458 0.00030 0.00488 2.49906 R13 2.23836 0.01039 0.00833 -0.00110 0.00724 2.24560 A1 1.95245 0.00056 -0.00775 0.00511 -0.00263 1.94982 A2 1.88905 0.00378 0.00458 0.00258 0.00717 1.89622 A3 1.89665 -0.00172 -0.00162 0.00154 -0.00006 1.89659 A4 1.92697 -0.00157 -0.00236 -0.00029 -0.00266 1.92431 A5 1.91325 -0.00005 0.00096 -0.00258 -0.00158 1.91167 A6 1.88387 -0.00103 0.00663 -0.00670 -0.00006 1.88381 A7 1.89211 -0.00221 -0.00169 -0.00182 -0.00351 1.88859 A8 1.96111 -0.00139 -0.00504 -0.00191 -0.00695 1.95416 A9 1.96789 -0.00104 -0.00356 -0.00397 -0.00754 1.96035 A10 1.87082 0.00291 0.00471 0.00730 0.01202 1.88284 A11 1.88998 0.00172 0.00435 0.00271 0.00705 1.89703 A12 1.87839 0.00036 0.00192 -0.00152 0.00035 1.87875 A13 1.94609 -0.00102 -0.00536 0.00069 -0.00465 1.94144 A14 1.95561 -0.00127 -0.00667 0.00058 -0.00607 1.94953 A15 1.92008 -0.00029 -0.00123 -0.00010 -0.00133 1.91875 A16 1.87788 0.00117 0.00493 -0.00021 0.00475 1.88263 A17 1.88111 0.00070 0.00452 -0.00076 0.00376 1.88487 A18 1.88015 0.00087 0.00453 -0.00028 0.00425 1.88440 A19 1.94966 0.00453 0.00289 0.00566 0.00986 1.95952 A20 2.15720 0.00140 0.00279 0.00069 0.00478 2.16199 A21 2.17068 -0.00526 -0.00421 -0.00622 -0.00912 2.16156 A22 2.04192 0.00362 0.00539 0.00190 0.00728 2.04920 D1 -0.20902 0.00346 0.04517 -0.00944 0.03574 -0.17328 D2 3.04215 -0.00270 -0.04765 -0.01032 -0.05795 2.98419 D3 -2.33583 0.00251 0.04998 -0.01408 0.03590 -2.29994 D4 0.91534 -0.00364 -0.04284 -0.01496 -0.05780 0.85753 D5 1.90575 0.00259 0.04044 -0.00838 0.03205 1.93781 D6 -1.12626 -0.00356 -0.05238 -0.00926 -0.06164 -1.18791 D7 -2.24584 0.00003 0.01177 -0.04078 -0.02902 -2.27486 D8 1.93127 0.00013 0.01375 -0.04140 -0.02765 1.90362 D9 -0.15975 0.00006 0.01319 -0.04136 -0.02817 -0.18792 D10 1.97300 -0.00130 0.01004 -0.04748 -0.03743 1.93557 D11 -0.13308 -0.00120 0.01202 -0.04810 -0.03606 -0.16915 D12 -2.22410 -0.00127 0.01147 -0.04806 -0.03658 -2.26069 D13 -0.15352 0.00004 0.01386 -0.04109 -0.02725 -0.18076 D14 -2.25960 0.00014 0.01584 -0.04171 -0.02588 -2.28547 D15 1.93257 0.00007 0.01528 -0.04167 -0.02639 1.90617 D16 3.01958 0.00046 -0.01538 0.02270 0.00732 3.02690 D17 -1.14277 -0.00077 -0.01965 0.02362 0.00395 -1.13881 D18 0.87921 0.00203 -0.01266 0.02699 0.01435 0.89355 D19 -3.09695 -0.00268 -0.08421 0.03424 -0.04996 3.13628 D20 -0.06594 0.00403 0.00910 0.03566 0.04475 -0.02119 Item Value Threshold Converged? Maximum Force 0.010393 0.000450 NO RMS Force 0.002944 0.000300 NO Maximum Displacement 0.088779 0.001800 NO RMS Displacement 0.029907 0.001200 NO Predicted change in Energy=-1.099107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.781959 -16.461111 12.205096 2 6 0 29.546737 -18.134860 13.968279 3 6 0 29.515161 -19.589178 14.448979 4 6 0 28.100357 -16.615530 12.914541 5 8 0 28.323815 -17.863412 13.291003 6 8 0 28.847259 -15.716124 13.127405 7 1 0 26.335578 -17.417920 11.978730 8 1 0 26.942552 -15.898265 11.295552 9 1 0 26.113005 -15.889885 12.837099 10 1 0 30.356749 -17.955568 13.275307 11 1 0 29.652961 -17.436531 14.782925 12 1 0 29.785034 -19.662460 15.495423 13 1 0 30.198482 -20.212216 13.885184 14 1 0 28.519352 -19.994941 14.331474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.681609 0.000000 3 C 4.721251 1.532028 0.000000 4 C 1.505101 2.347497 3.633009 0.000000 5 O 2.350098 1.424053 2.395514 1.322447 0.000000 6 O 2.381412 2.654547 4.146468 1.188320 2.216213 7 H 1.079807 3.844977 4.574521 2.152677 2.423553 8 H 1.081599 4.350587 5.494112 2.115682 3.122742 9 H 1.083156 4.255584 5.278030 2.117103 2.998086 10 H 4.019686 1.080960 2.180471 2.648992 2.035082 11 H 3.979862 1.078237 2.182750 2.564270 2.043206 12 H 5.485740 2.173135 1.083165 4.333921 3.198626 13 H 5.344727 2.178780 1.083036 4.275561 3.063382 14 H 4.475263 2.155767 1.081706 3.688317 2.379966 6 7 8 9 10 6 O 0.000000 7 H 3.244088 0.000000 8 H 2.648919 1.773275 0.000000 9 H 2.755108 1.766700 1.750596 0.000000 10 H 2.704726 4.259107 4.450693 4.740088 0.000000 11 H 2.519861 4.343834 4.677003 4.325465 1.742879 12 H 4.696860 5.413302 6.315678 5.897695 2.858190 13 H 4.755509 5.134655 5.993117 6.039218 2.342959 14 H 4.457082 4.116469 5.337217 4.987500 2.941183 11 12 13 14 11 H 0.000000 12 H 2.340910 0.000000 13 H 2.967820 1.751011 0.000000 14 H 2.834491 1.751362 1.750959 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.125728 -0.886132 -0.005533 2 6 0 -1.301940 0.455725 0.063454 3 6 0 -2.569789 -0.396258 -0.053989 4 6 0 1.023215 0.138432 0.002426 5 8 0 -0.176410 -0.416497 0.045072 6 8 0 1.208722 1.311343 -0.041970 7 1 0 1.750735 -1.878168 0.197514 8 1 0 2.863449 -0.606014 0.734170 9 1 0 2.605137 -0.871979 -0.976715 10 1 0 -1.274158 1.013886 0.988742 11 1 0 -1.205935 1.160856 -0.746588 12 1 0 -3.228114 -0.015766 -0.825403 13 1 0 -3.125054 -0.418190 0.875617 14 1 0 -2.307833 -1.413987 -0.310299 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6940569 2.0882317 1.7393176 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.2817153206 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.870407014 A.U. after 16 cycles Convg = 0.3030D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233701 -0.000601353 -0.000762798 2 6 0.000997716 -0.002089265 -0.000270231 3 6 0.000038869 0.002066812 -0.001013161 4 6 -0.001910102 -0.000982063 0.000363956 5 8 -0.000470478 -0.000667892 -0.000394284 6 8 0.002190816 0.000961178 -0.000086810 7 1 -0.000390421 -0.000069262 -0.000119227 8 1 -0.000553068 0.000671406 -0.000518421 9 1 -0.000574429 0.000413836 0.000310763 10 1 0.001155145 0.000249154 0.001011408 11 1 -0.000510333 0.000267529 0.001278349 12 1 0.000784784 0.000157530 0.000403692 13 1 -0.000136931 -0.000325354 -0.000833653 14 1 -0.000855270 -0.000052255 0.000630416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190816 RMS 0.000872405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002088946 RMS 0.000735705 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Trust test= 1.01D+00 RLast= 2.51D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00169 0.00238 0.01178 0.02483 0.05072 Eigenvalues --- 0.05340 0.05395 0.05533 0.05620 0.07158 Eigenvalues --- 0.07439 0.11799 0.13671 0.15842 0.16000 Eigenvalues --- 0.16000 0.16040 0.16278 0.17124 0.21993 Eigenvalues --- 0.24951 0.25012 0.26320 0.28005 0.31382 Eigenvalues --- 0.34740 0.34760 0.34779 0.34787 0.34806 Eigenvalues --- 0.34821 0.34906 0.36007 0.42148 0.58700 Eigenvalues --- 1.012101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00621571D-03. Quartic linear search produced a step of 0.23760. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03582231 RMS(Int)= 0.00066160 Iteration 2 RMS(Cart)= 0.00105877 RMS(Int)= 0.00008430 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84423 0.00168 -0.00131 0.00103 -0.00028 2.84395 R2 2.04054 0.00025 -0.00104 -0.00015 -0.00119 2.03935 R3 2.04393 0.00070 -0.00058 0.00054 -0.00004 2.04389 R4 2.04687 0.00075 -0.00018 0.00085 0.00067 2.04754 R5 2.89511 -0.00200 -0.00290 -0.00416 -0.00705 2.88806 R6 2.69107 0.00179 0.00065 0.00179 0.00243 2.69350 R7 2.04272 0.00026 -0.00070 -0.00013 -0.00083 2.04189 R8 2.03757 0.00109 -0.00075 0.00103 0.00028 2.03785 R9 2.04688 0.00057 -0.00039 0.00051 0.00013 2.04701 R10 2.04664 0.00053 -0.00051 0.00041 -0.00010 2.04654 R11 2.04413 0.00074 -0.00046 0.00067 0.00021 2.04434 R12 2.49906 0.00077 -0.00102 -0.00011 -0.00113 2.49793 R13 2.24560 0.00209 -0.00224 -0.00019 -0.00243 2.24317 A1 1.94982 0.00035 0.00306 0.00243 0.00547 1.95529 A2 1.89622 0.00082 -0.00047 0.00204 0.00155 1.89777 A3 1.89659 -0.00006 0.00076 -0.00053 0.00022 1.89681 A4 1.92431 -0.00032 0.00049 0.00040 0.00087 1.92518 A5 1.91167 -0.00028 -0.00083 -0.00145 -0.00230 1.90937 A6 1.88381 -0.00053 -0.00317 -0.00307 -0.00624 1.87757 A7 1.88859 -0.00085 -0.00003 -0.00141 -0.00144 1.88715 A8 1.95416 -0.00017 0.00074 0.00021 0.00095 1.95511 A9 1.96035 -0.00019 -0.00010 -0.00119 -0.00129 1.95906 A10 1.88284 0.00085 0.00062 0.00321 0.00383 1.88666 A11 1.89703 0.00047 -0.00039 0.00018 -0.00021 1.89682 A12 1.87875 -0.00003 -0.00083 -0.00080 -0.00162 1.87712 A13 1.94144 -0.00036 0.00144 -0.00059 0.00085 1.94229 A14 1.94953 -0.00015 0.00173 0.00074 0.00246 1.95200 A15 1.91875 0.00012 0.00027 0.00075 0.00102 1.91977 A16 1.88263 0.00025 -0.00121 -0.00014 -0.00136 1.88127 A17 1.88487 0.00009 -0.00126 -0.00065 -0.00191 1.88296 A18 1.88440 0.00008 -0.00114 -0.00016 -0.00131 1.88309 A19 1.95952 0.00106 0.00097 0.00143 0.00204 1.96156 A20 2.16199 0.00029 -0.00019 0.00015 -0.00040 2.16158 A21 2.16156 -0.00135 -0.00017 -0.00152 -0.00205 2.15951 A22 2.04920 0.00030 -0.00083 -0.00053 -0.00136 2.04784 D1 -0.17328 0.00024 -0.01297 -0.01074 -0.02370 -0.19698 D2 2.98419 -0.00007 0.00887 -0.01450 -0.00563 2.97856 D3 -2.29994 -0.00014 -0.01522 -0.01419 -0.02941 -2.32935 D4 0.85753 -0.00045 0.00662 -0.01795 -0.01134 0.84619 D5 1.93781 0.00008 -0.01160 -0.01136 -0.02296 1.91485 D6 -1.18791 -0.00023 0.01024 -0.01513 -0.00489 -1.19279 D7 -2.27486 -0.00028 -0.01249 -0.06595 -0.07843 -2.35329 D8 1.90362 -0.00024 -0.01310 -0.06587 -0.07898 1.82464 D9 -0.18792 -0.00032 -0.01296 -0.06665 -0.07961 -0.26753 D10 1.93557 -0.00068 -0.01367 -0.06913 -0.08279 1.85277 D11 -0.16915 -0.00064 -0.01428 -0.06905 -0.08333 -0.25248 D12 -2.26069 -0.00073 -0.01414 -0.06982 -0.08397 -2.34465 D13 -0.18076 -0.00038 -0.01306 -0.06739 -0.08044 -0.26120 D14 -2.28547 -0.00034 -0.01367 -0.06731 -0.08098 -2.36646 D15 1.90617 -0.00042 -0.01353 -0.06808 -0.08162 1.82456 D16 3.02690 0.00046 0.00905 0.02211 0.03116 3.05806 D17 -1.13881 0.00025 0.01028 0.02341 0.03369 -1.10513 D18 0.89355 0.00093 0.00942 0.02429 0.03372 0.92727 D19 3.13628 0.00062 0.02814 0.01850 0.04663 -3.10028 D20 -0.02119 0.00095 0.00631 0.02228 0.02860 0.00741 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.097579 0.001800 NO RMS Displacement 0.035804 0.001200 NO Predicted change in Energy=-3.846134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.783282 -16.463778 12.201703 2 6 0 29.538374 -18.129266 13.989483 3 6 0 29.516934 -19.588016 14.444756 4 6 0 28.113610 -16.625004 12.886622 5 8 0 28.329501 -17.868050 13.280974 6 8 0 28.868495 -15.730401 13.083808 7 1 0 26.325372 -17.414985 11.977778 8 1 0 26.926743 -15.893347 11.294044 9 1 0 26.127590 -15.891837 12.847416 10 1 0 30.366836 -17.923799 13.326944 11 1 0 29.607580 -17.443673 14.818991 12 1 0 29.833535 -19.682679 15.476353 13 1 0 30.167602 -20.208208 13.840734 14 1 0 28.513547 -19.984956 14.367395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.682464 0.000000 3 C 4.718581 1.528295 0.000000 4 C 1.504952 2.347138 3.629951 0.000000 5 O 2.351085 1.425340 2.392210 1.321850 0.000000 6 O 2.379930 2.650195 4.141720 1.187033 2.213354 7 H 1.079175 3.857529 4.581933 2.155891 2.433129 8 H 1.081581 4.368677 5.503331 2.116667 3.132901 9 H 1.083509 4.236018 5.263163 2.117392 2.990284 10 H 4.029850 1.080520 2.177488 2.637761 2.038617 11 H 3.973292 1.078383 2.178641 2.576085 2.044280 12 H 5.512595 2.170483 1.083231 4.360531 3.220976 13 H 5.306676 2.177167 1.082983 4.238935 3.027918 14 H 4.481377 2.153294 1.081819 3.693497 2.386520 6 7 8 9 10 6 O 0.000000 7 H 3.244781 0.000000 8 H 2.645791 1.773280 0.000000 9 H 2.755813 1.765040 1.746886 0.000000 10 H 2.667421 4.290988 4.482149 4.725466 0.000000 11 H 2.548020 4.341221 4.692083 4.290178 1.741607 12 H 4.719754 5.448823 6.348243 5.917417 2.828078 13 H 4.723492 5.102493 5.967145 5.994951 2.349936 14 H 4.458119 4.135593 5.357676 4.975615 2.960674 11 12 13 14 11 H 0.000000 12 H 2.344425 0.000000 13 H 2.985510 1.750153 0.000000 14 H 2.803385 1.750294 1.750175 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.126331 -0.884488 0.013817 2 6 0 1.302678 0.457304 -0.031232 3 6 0 2.567069 -0.398312 0.038917 4 6 0 -1.022609 0.138171 -0.015302 5 8 0 0.176702 -0.416359 -0.053212 6 8 0 -1.205834 1.310176 0.028062 7 1 0 -1.762773 -1.878542 -0.196659 8 1 0 -2.881805 -0.600842 -0.706336 9 1 0 -2.587113 -0.869926 0.994358 10 1 0 1.273651 1.064786 -0.924343 11 1 0 1.209981 1.118950 0.815257 12 1 0 3.263496 -0.011363 0.772845 13 1 0 3.079515 -0.438860 -0.914292 14 1 0 2.313268 -1.410790 0.323177 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7118114 2.0906739 1.7407662 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.3969439434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.870869961 A.U. after 16 cycles Convg = 0.2557D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157899 0.000433928 -0.002059455 2 6 0.000754405 -0.001039683 -0.001173344 3 6 -0.000265352 0.000186387 -0.000580423 4 6 -0.004288512 -0.001899395 0.002243793 5 8 0.000207878 -0.001684646 -0.000166218 6 8 0.004023544 0.003157925 -0.000414444 7 1 -0.000176601 -0.000703375 -0.000158899 8 1 -0.000362528 0.000365857 -0.000749344 9 1 -0.000161423 0.000040468 0.000820331 10 1 0.001148096 0.000270993 0.000852549 11 1 -0.000968203 0.000491746 0.001336227 12 1 0.001160299 0.000501089 0.000362997 13 1 -0.000263268 -0.000246403 -0.001195704 14 1 -0.000966236 0.000125109 0.000881935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004288512 RMS 0.001348516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004869855 RMS 0.000920367 Search for a local minimum. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 2 4 5 Trust test= 1.20D+00 RLast= 2.60D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.576 Quartic linear search produced a step of 1.15189. Iteration 1 RMS(Cart)= 0.04124137 RMS(Int)= 0.00087096 Iteration 2 RMS(Cart)= 0.00140433 RMS(Int)= 0.00003030 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84395 0.00147 -0.00032 0.00000 -0.00032 2.84362 R2 2.03935 0.00073 -0.00137 0.00000 -0.00137 2.03797 R3 2.04389 0.00077 -0.00004 0.00000 -0.00004 2.04385 R4 2.04754 0.00061 0.00077 0.00000 0.00077 2.04830 R5 2.88806 -0.00069 -0.00813 0.00000 -0.00813 2.87993 R6 2.69350 0.00070 0.00280 0.00000 0.00280 2.69630 R7 2.04189 0.00041 -0.00096 0.00000 -0.00096 2.04093 R8 2.03785 0.00128 0.00032 0.00000 0.00032 2.03817 R9 2.04701 0.00064 0.00014 0.00000 0.00014 2.04716 R10 2.04654 0.00065 -0.00012 0.00000 -0.00012 2.04642 R11 2.04434 0.00079 0.00025 0.00000 0.00025 2.04459 R12 2.49793 0.00154 -0.00130 0.00000 -0.00130 2.49663 R13 2.24317 0.00487 -0.00280 0.00000 -0.00280 2.24037 A1 1.95529 -0.00028 0.00630 0.00000 0.00627 1.96156 A2 1.89777 0.00093 0.00179 0.00000 0.00176 1.89953 A3 1.89681 -0.00075 0.00025 0.00000 0.00024 1.89705 A4 1.92518 -0.00020 0.00100 0.00000 0.00097 1.92615 A5 1.90937 0.00018 -0.00265 0.00000 -0.00265 1.90672 A6 1.87757 0.00013 -0.00719 0.00000 -0.00719 1.87039 A7 1.88715 -0.00066 -0.00166 0.00000 -0.00166 1.88549 A8 1.95511 -0.00013 0.00109 0.00000 0.00109 1.95619 A9 1.95906 -0.00010 -0.00148 0.00000 -0.00149 1.95758 A10 1.88666 0.00055 0.00441 0.00000 0.00441 1.89107 A11 1.89682 0.00033 -0.00024 0.00000 -0.00025 1.89657 A12 1.87712 0.00006 -0.00187 0.00000 -0.00187 1.87525 A13 1.94229 -0.00086 0.00098 0.00000 0.00097 1.94327 A14 1.95200 -0.00035 0.00283 0.00000 0.00283 1.95483 A15 1.91977 0.00008 0.00117 0.00000 0.00117 1.92094 A16 1.88127 0.00058 -0.00157 0.00000 -0.00157 1.87970 A17 1.88296 0.00036 -0.00220 0.00000 -0.00219 1.88077 A18 1.88309 0.00026 -0.00151 0.00000 -0.00151 1.88158 A19 1.96156 0.00030 0.00235 0.00000 0.00222 1.96378 A20 2.16158 0.00029 -0.00046 0.00000 -0.00059 2.16100 A21 2.15951 -0.00055 -0.00236 0.00000 -0.00248 2.15703 A22 2.04784 0.00034 -0.00157 0.00000 -0.00157 2.04627 D1 -0.19698 0.00075 -0.02730 0.00000 -0.02730 -0.22428 D2 2.97856 -0.00057 -0.00649 0.00000 -0.00647 2.97209 D3 -2.32935 0.00054 -0.03388 0.00000 -0.03390 -2.36325 D4 0.84619 -0.00078 -0.01307 0.00000 -0.01308 0.83312 D5 1.91485 0.00029 -0.02645 0.00000 -0.02645 1.88840 D6 -1.19279 -0.00103 -0.00563 0.00000 -0.00562 -1.19842 D7 -2.35329 -0.00056 -0.09035 0.00000 -0.09035 -2.44364 D8 1.82464 -0.00046 -0.09097 0.00000 -0.09097 1.73367 D9 -0.26753 -0.00061 -0.09170 0.00000 -0.09170 -0.35923 D10 1.85277 -0.00074 -0.09537 0.00000 -0.09537 1.75741 D11 -0.25248 -0.00064 -0.09599 0.00000 -0.09599 -0.34847 D12 -2.34465 -0.00079 -0.09672 0.00000 -0.09672 -2.44137 D13 -0.26120 -0.00065 -0.09266 0.00000 -0.09266 -0.35386 D14 -2.36646 -0.00054 -0.09328 0.00000 -0.09328 -2.45974 D15 1.82456 -0.00069 -0.09401 0.00000 -0.09401 1.73054 D16 3.05806 0.00037 0.03589 0.00000 0.03589 3.09394 D17 -1.10513 0.00015 0.03880 0.00000 0.03880 -1.06633 D18 0.92727 0.00070 0.03884 0.00000 0.03884 0.96611 D19 -3.10028 -0.00078 0.05371 0.00000 0.05369 -3.04658 D20 0.00741 0.00056 0.03295 0.00000 0.03296 0.04038 Item Value Threshold Converged? Maximum Force 0.004870 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.112872 0.001800 NO RMS Displacement 0.041244 0.001200 NO Predicted change in Energy=-5.055376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.785538 -16.466217 12.197847 2 6 0 29.527082 -18.123310 14.013251 3 6 0 29.519667 -19.586270 14.440163 4 6 0 28.128582 -16.637039 12.854671 5 8 0 28.335303 -17.874305 13.269288 6 8 0 28.892975 -15.748793 13.034262 7 1 0 26.313469 -17.410256 11.976510 8 1 0 26.910428 -15.886701 11.293229 9 1 0 26.145810 -15.893177 12.859094 10 1 0 30.374564 -17.887504 13.386673 11 1 0 29.553078 -17.453142 14.857924 12 1 0 29.890051 -19.703740 15.451386 13 1 0 30.131539 -20.201189 13.791930 14 1 0 28.510914 -19.976357 14.410772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.682080 0.000000 3 C 4.715737 1.523995 0.000000 4 C 1.504781 2.346723 3.625860 0.000000 5 O 2.352121 1.426822 2.388407 1.321162 0.000000 6 O 2.378146 2.645533 4.134674 1.185551 2.209986 7 H 1.078448 3.870926 4.591767 2.159553 2.444265 8 H 1.081559 4.387234 5.513450 2.117784 3.144146 9 H 1.083916 4.211719 5.246106 2.117720 2.981109 10 H 4.039118 1.080014 2.174050 2.625095 2.042680 11 H 3.963497 1.078552 2.173908 2.590026 2.045512 12 H 5.541216 2.167427 1.083308 4.387523 3.244322 13 H 5.261828 2.175300 1.082921 4.194455 2.985633 14 H 4.493890 2.150443 1.081949 3.703873 2.398426 6 7 8 9 10 6 O 0.000000 7 H 3.245482 0.000000 8 H 2.642103 1.773262 0.000000 9 H 2.756528 1.763120 1.742589 0.000000 10 H 2.625526 4.325370 4.515082 4.705109 0.000000 11 H 2.581915 4.335834 4.705783 4.247151 1.740141 12 H 4.741124 5.488786 6.382650 5.937989 2.792222 13 H 4.683154 5.065838 5.935812 5.942658 2.361446 14 H 4.462404 4.164045 5.385715 4.967271 2.980818 11 12 13 14 11 H 0.000000 12 H 2.351795 0.000000 13 H 3.003784 1.749161 0.000000 14 H 2.766346 1.749062 1.749268 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.127200 -0.881642 0.023466 2 6 0 1.302943 0.456837 0.005828 3 6 0 2.563782 -0.399081 0.021652 4 6 0 -1.021725 0.137876 -0.030151 5 8 0 0.176925 -0.416794 -0.062544 6 8 0 -1.201595 1.308951 0.011807 7 1 0 -1.777809 -1.878270 -0.194956 8 1 0 -2.902193 -0.593350 -0.673702 9 1 0 -2.566337 -0.866110 1.014320 10 1 0 1.272144 1.118608 -0.847132 11 1 0 1.213767 1.066235 0.891241 12 1 0 3.300664 -0.002819 0.709792 13 1 0 3.025390 -0.459583 -0.956088 14 1 0 2.324932 -1.405913 0.337649 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7323791 2.0934342 1.7432206 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.5373433588 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.871359150 A.U. after 12 cycles Convg = 0.3920D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000914 0.001615900 -0.003521354 2 6 0.000595568 -0.000053690 -0.002214489 3 6 -0.000665930 -0.001846076 -0.000110523 4 6 -0.006964083 -0.002767279 0.004474764 5 8 0.000928657 -0.002953255 0.000298279 6 8 0.006126303 0.005725302 -0.000915287 7 1 0.000042233 -0.001433515 -0.000225992 8 1 -0.000144955 0.000011670 -0.001036918 9 1 0.000332004 -0.000399700 0.001390331 10 1 0.001139441 0.000217058 0.000613708 11 1 -0.001475001 0.000691792 0.001420963 12 1 0.001546107 0.000949184 0.000332631 13 1 -0.000367941 -0.000057708 -0.001618277 14 1 -0.001093317 0.000300320 0.001112162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964083 RMS 0.002191011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008100878 RMS 0.001449686 Search for a local minimum. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04127285 RMS(Int)= 0.00087235 Iteration 2 RMS(Cart)= 0.00140427 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84362 0.00125 -0.00032 0.00000 -0.00032 2.84330 R2 2.03797 0.00128 -0.00137 0.00000 -0.00137 2.03660 R3 2.04385 0.00086 -0.00004 0.00000 -0.00004 2.04381 R4 2.04830 0.00044 0.00077 0.00000 0.00077 2.04907 R5 2.87993 0.00055 -0.00813 0.00000 -0.00813 2.87181 R6 2.69630 -0.00055 0.00280 0.00000 0.00280 2.69911 R7 2.04093 0.00059 -0.00096 0.00000 -0.00096 2.03997 R8 2.03817 0.00151 0.00032 0.00000 0.00032 2.03849 R9 2.04716 0.00074 0.00014 0.00000 0.00014 2.04730 R10 2.04642 0.00079 -0.00012 0.00000 -0.00012 2.04631 R11 2.04459 0.00088 0.00025 0.00000 0.00025 2.04483 R12 2.49663 0.00262 -0.00130 0.00000 -0.00130 2.49533 R13 2.24037 0.00810 -0.00280 0.00000 -0.00280 2.23756 A1 1.96156 -0.00097 0.00627 0.00000 0.00625 1.96781 A2 1.89953 0.00104 0.00176 0.00000 0.00174 1.90127 A3 1.89705 -0.00155 0.00024 0.00000 0.00024 1.89729 A4 1.92615 -0.00007 0.00097 0.00000 0.00092 1.92707 A5 1.90672 0.00071 -0.00265 0.00000 -0.00266 1.90406 A6 1.87039 0.00090 -0.00719 0.00000 -0.00719 1.86320 A7 1.88549 -0.00051 -0.00166 0.00000 -0.00167 1.88382 A8 1.95619 -0.00011 0.00109 0.00000 0.00109 1.95728 A9 1.95758 -0.00004 -0.00149 0.00000 -0.00149 1.95609 A10 1.89107 0.00026 0.00441 0.00000 0.00441 1.89548 A11 1.89657 0.00021 -0.00025 0.00000 -0.00026 1.89631 A12 1.87525 0.00021 -0.00187 0.00000 -0.00187 1.87338 A13 1.94327 -0.00147 0.00097 0.00000 0.00097 1.94424 A14 1.95483 -0.00070 0.00283 0.00000 0.00283 1.95765 A15 1.92094 0.00005 0.00117 0.00000 0.00117 1.92210 A16 1.87970 0.00104 -0.00157 0.00000 -0.00158 1.87812 A17 1.88077 0.00071 -0.00219 0.00000 -0.00219 1.87857 A18 1.88158 0.00051 -0.00151 0.00000 -0.00151 1.88007 A19 1.96378 -0.00056 0.00222 0.00000 0.00209 1.96587 A20 2.16100 0.00022 -0.00059 0.00000 -0.00072 2.16027 A21 2.15703 0.00047 -0.00248 0.00000 -0.00262 2.15441 A22 2.04627 0.00061 -0.00157 0.00000 -0.00157 2.04470 D1 -0.22428 0.00133 -0.02730 0.00000 -0.02729 -0.25157 D2 2.97209 -0.00116 -0.00647 0.00000 -0.00645 2.96564 D3 -2.36325 0.00133 -0.03390 0.00000 -0.03392 -2.39718 D4 0.83312 -0.00116 -0.01308 0.00000 -0.01309 0.82003 D5 1.88840 0.00054 -0.02645 0.00000 -0.02645 1.86195 D6 -1.19842 -0.00195 -0.00562 0.00000 -0.00561 -1.20403 D7 -2.44364 -0.00085 -0.09035 0.00000 -0.09035 -2.53399 D8 1.73367 -0.00065 -0.09097 0.00000 -0.09097 1.64269 D9 -0.35923 -0.00087 -0.09170 0.00000 -0.09171 -0.45094 D10 1.75741 -0.00078 -0.09537 0.00000 -0.09537 1.66204 D11 -0.34847 -0.00058 -0.09599 0.00000 -0.09599 -0.44446 D12 -2.44137 -0.00080 -0.09672 0.00000 -0.09672 -2.53810 D13 -0.35386 -0.00094 -0.09266 0.00000 -0.09265 -0.44652 D14 -2.45974 -0.00074 -0.09328 0.00000 -0.09328 -2.55302 D15 1.73054 -0.00096 -0.09401 0.00000 -0.09401 1.63653 D16 3.09394 0.00024 0.03589 0.00000 0.03589 3.12983 D17 -1.06633 -0.00004 0.03880 0.00000 0.03880 -1.02752 D18 0.96611 0.00046 0.03884 0.00000 0.03884 1.00495 D19 -3.04658 -0.00239 0.05369 0.00000 0.05367 -2.99291 D20 0.04038 0.00008 0.03296 0.00000 0.03299 0.07336 Item Value Threshold Converged? Maximum Force 0.008101 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.113011 0.001800 NO RMS Displacement 0.041306 0.001200 NO Predicted change in Energy=-4.168584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.788565 -16.467984 12.194066 2 6 0 29.514049 -18.117894 14.036258 3 6 0 29.523115 -19.584080 14.435869 4 6 0 28.143213 -16.650253 12.823000 5 8 0 28.340313 -17.881533 13.257456 6 8 0 28.917416 -15.769228 12.985542 7 1 0 26.301456 -17.404059 11.975045 8 1 0 26.896173 -15.878938 11.293416 9 1 0 26.165486 -15.893653 12.870581 10 1 0 30.378080 -17.851543 13.446476 11 1 0 29.496370 -17.464008 14.894022 12 1 0 29.947115 -19.722014 15.423250 13 1 0 30.094956 -20.192029 13.745957 14 1 0 28.512694 -19.970783 14.456062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.680236 0.000000 3 C 4.713120 1.519695 0.000000 4 C 1.504610 2.346307 3.621163 0.000000 5 O 2.353050 1.428305 2.384606 1.320474 0.000000 6 O 2.376279 2.641252 4.125945 1.184068 2.206541 7 H 1.077721 3.883157 4.602959 2.163173 2.455503 8 H 1.081538 4.403338 5.523035 2.118883 3.154898 9 H 1.084323 4.185561 5.229058 2.118044 2.971736 10 H 4.045662 1.079507 2.170610 2.612748 2.046735 11 H 3.951460 1.078720 2.169176 2.604297 2.046740 12 H 5.567116 2.164369 1.083384 4.410337 3.264941 13 H 5.216234 2.173422 1.082859 4.147931 2.942073 14 H 4.512078 2.147590 1.082080 3.718780 2.414816 6 7 8 9 10 6 O 0.000000 7 H 3.246078 0.000000 8 H 2.638324 1.773217 0.000000 9 H 2.757140 1.761192 1.738267 0.000000 10 H 2.584963 4.357088 4.544284 4.680912 0.000000 11 H 2.617206 4.327990 4.715702 4.201800 1.738673 12 H 4.756808 5.527554 6.413502 5.955937 2.755363 13 H 4.639613 5.029866 5.903382 5.889232 2.376494 14 H 4.469821 4.199177 5.418364 4.964487 2.998350 11 12 13 14 11 H 0.000000 12 H 2.362592 0.000000 13 H 3.019678 1.748166 0.000000 14 H 2.728250 1.747828 1.748357 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.128239 -0.877789 0.033115 2 6 0 1.302579 0.453951 0.042767 3 6 0 2.560326 -0.398156 0.004565 4 6 0 -1.020644 0.137584 -0.044999 5 8 0 0.177029 -0.417849 -0.071939 6 8 0 -1.196393 1.307834 -0.004476 7 1 0 -1.794070 -1.877186 -0.192761 8 1 0 -2.921755 -0.584075 -0.640523 9 1 0 -2.545508 -0.860967 1.033795 10 1 0 1.269594 1.167255 -0.766829 11 1 0 1.216660 1.008876 0.963806 12 1 0 3.333583 0.009616 0.644500 13 1 0 2.970026 -0.477233 -0.994673 14 1 0 2.342243 -1.399706 0.351315 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7530272 2.0961382 1.7465257 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6863032487 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.871753475 A.U. after 12 cycles Convg = 0.3729D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224964 0.002790954 -0.004942854 2 6 0.000566292 0.000739451 -0.003275727 3 6 -0.001097881 -0.003785956 0.000385171 4 6 -0.009574577 -0.003431203 0.006774138 5 8 0.001562372 -0.004301379 0.000977954 6 8 0.008228348 0.008328442 -0.001563228 7 1 0.000228976 -0.002163162 -0.000315443 8 1 0.000068587 -0.000344971 -0.001348522 9 1 0.000841186 -0.000852857 0.001940993 10 1 0.001123905 0.000091443 0.000294890 11 1 -0.001945698 0.000831145 0.001512575 12 1 0.001861667 0.001434034 0.000330831 13 1 -0.000419614 0.000232258 -0.002029627 14 1 -0.001218599 0.000431803 0.001258850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574577 RMS 0.003100073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011362437 RMS 0.002082050 Search for a local minimum. Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.646 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.04136439 RMS(Int)= 0.00087552 Iteration 2 RMS(Cart)= 0.00140471 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 0.00106 -0.00032 0.00000 -0.00032 2.84298 R2 2.03660 0.00184 -0.00137 0.00000 -0.00137 2.03522 R3 2.04381 0.00094 -0.00004 0.00000 -0.00004 2.04377 R4 2.04907 0.00028 0.00077 0.00000 0.00077 2.04984 R5 2.87181 0.00161 -0.00813 0.00000 -0.00813 2.86368 R6 2.69911 -0.00175 0.00280 0.00000 0.00280 2.70191 R7 2.03997 0.00076 -0.00096 0.00000 -0.00096 2.03902 R8 2.03849 0.00174 0.00032 0.00000 0.00032 2.03880 R9 2.04730 0.00085 0.00014 0.00000 0.00014 2.04744 R10 2.04631 0.00094 -0.00012 0.00000 -0.00012 2.04619 R11 2.04483 0.00101 0.00025 0.00000 0.00025 2.04508 R12 2.49533 0.00392 -0.00130 0.00000 -0.00130 2.49403 R13 2.23756 0.01136 -0.00280 0.00000 -0.00280 2.23476 A1 1.96781 -0.00164 0.00625 0.00000 0.00622 1.97403 A2 1.90127 0.00114 0.00174 0.00000 0.00172 1.90299 A3 1.89729 -0.00235 0.00024 0.00000 0.00023 1.89752 A4 1.92707 0.00007 0.00092 0.00000 0.00088 1.92796 A5 1.90406 0.00124 -0.00266 0.00000 -0.00267 1.90139 A6 1.86320 0.00168 -0.00719 0.00000 -0.00719 1.85601 A7 1.88382 -0.00039 -0.00167 0.00000 -0.00167 1.88215 A8 1.95728 -0.00012 0.00109 0.00000 0.00109 1.95837 A9 1.95609 -0.00002 -0.00149 0.00000 -0.00149 1.95460 A10 1.89548 0.00003 0.00441 0.00000 0.00441 1.89988 A11 1.89631 0.00010 -0.00026 0.00000 -0.00026 1.89605 A12 1.87338 0.00040 -0.00187 0.00000 -0.00187 1.87151 A13 1.94424 -0.00210 0.00097 0.00000 0.00097 1.94521 A14 1.95765 -0.00119 0.00283 0.00000 0.00282 1.96047 A15 1.92210 0.00005 0.00117 0.00000 0.00116 1.92326 A16 1.87812 0.00156 -0.00158 0.00000 -0.00158 1.87654 A17 1.87857 0.00108 -0.00219 0.00000 -0.00219 1.87638 A18 1.88007 0.00081 -0.00151 0.00000 -0.00152 1.87855 A19 1.96587 -0.00140 0.00209 0.00000 0.00196 1.96783 A20 2.16027 0.00008 -0.00072 0.00000 -0.00085 2.15942 A21 2.15441 0.00158 -0.00262 0.00000 -0.00275 2.15167 A22 2.04470 0.00112 -0.00157 0.00000 -0.00157 2.04313 D1 -0.25157 0.00193 -0.02729 0.00000 -0.02728 -0.27885 D2 2.96564 -0.00174 -0.00645 0.00000 -0.00644 2.95920 D3 -2.39718 0.00213 -0.03392 0.00000 -0.03394 -2.43111 D4 0.82003 -0.00154 -0.01309 0.00000 -0.01310 0.80693 D5 1.86195 0.00080 -0.02645 0.00000 -0.02645 1.83550 D6 -1.20403 -0.00287 -0.00561 0.00000 -0.00561 -1.20964 D7 -2.53399 -0.00106 -0.09035 0.00000 -0.09035 -2.62433 D8 1.64269 -0.00075 -0.09097 0.00000 -0.09098 1.55172 D9 -0.45094 -0.00103 -0.09171 0.00000 -0.09171 -0.54265 D10 1.66204 -0.00078 -0.09537 0.00000 -0.09536 1.56668 D11 -0.44446 -0.00047 -0.09599 0.00000 -0.09599 -0.54046 D12 -2.53810 -0.00074 -0.09672 0.00000 -0.09672 -2.63482 D13 -0.44652 -0.00120 -0.09265 0.00000 -0.09265 -0.53917 D14 -2.55302 -0.00090 -0.09328 0.00000 -0.09328 -2.64630 D15 1.63653 -0.00117 -0.09401 0.00000 -0.09401 1.54252 D16 3.12983 0.00006 0.03589 0.00000 0.03589 -3.11747 D17 -1.02752 -0.00029 0.03880 0.00000 0.03880 -0.98872 D18 1.00495 0.00026 0.03884 0.00000 0.03884 1.04379 D19 -2.99291 -0.00399 0.05367 0.00000 0.05365 -2.93926 D20 0.07336 -0.00040 0.03299 0.00000 0.03301 0.10637 Item Value Threshold Converged? Maximum Force 0.011362 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.112773 0.001800 NO RMS Displacement 0.041427 0.001200 NO Predicted change in Energy=-2.661766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.792350 -16.469090 12.190383 2 6 0 29.499311 -18.113038 14.058447 3 6 0 29.527246 -19.581435 14.431882 4 6 0 28.157475 -16.664614 12.791663 5 8 0 28.344541 -17.889727 13.245471 6 8 0 28.941761 -15.791652 12.937746 7 1 0 26.289388 -17.396372 11.973376 8 1 0 26.884007 -15.870011 11.294625 9 1 0 26.186555 -15.893386 12.881915 10 1 0 30.377347 -17.815940 13.506153 11 1 0 29.437648 -17.476346 14.927252 12 1 0 30.004540 -19.737113 15.392008 13 1 0 30.057865 -20.181198 13.703063 14 1 0 28.518967 -19.968079 14.503016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676937 0.000000 3 C 4.710697 1.515395 0.000000 4 C 1.504438 2.345889 3.615858 0.000000 5 O 2.353873 1.429788 2.380806 1.319786 0.000000 6 O 2.374330 2.637359 4.115542 1.182585 2.203017 7 H 1.076994 3.894193 4.615460 2.166752 2.466836 8 H 1.081516 4.416978 5.532066 2.119962 3.165156 9 H 1.084730 4.157576 5.211940 2.118364 2.962171 10 H 4.049377 1.079000 2.167168 2.600745 2.050780 11 H 3.937336 1.078889 2.164444 2.618872 2.047963 12 H 5.590040 2.161310 1.083461 4.428734 3.282690 13 H 5.170255 2.171535 1.082797 4.099816 2.897535 14 H 4.535681 2.144736 1.082210 3.737951 2.435444 6 7 8 9 10 6 O 0.000000 7 H 3.246571 0.000000 8 H 2.634453 1.773147 0.000000 9 H 2.757650 1.759257 1.733919 0.000000 10 H 2.545924 4.385983 4.569564 4.652808 0.000000 11 H 2.653720 4.317791 4.722009 4.154368 1.737204 12 H 4.766504 5.564932 6.440555 5.970914 2.717782 13 H 4.593420 4.994846 5.870288 5.834952 2.394846 14 H 4.480107 4.240728 5.455366 4.967015 3.013140 11 12 13 14 11 H 0.000000 12 H 2.376643 0.000000 13 H 3.033073 1.747167 0.000000 14 H 2.689365 1.746591 1.747441 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.129427 -0.872954 0.042646 2 6 0 1.301584 0.448663 0.079523 3 6 0 2.556695 -0.395549 -0.012270 4 6 0 -1.019370 0.137298 -0.059822 5 8 0 0.177017 -0.419499 -0.081516 6 8 0 -1.190247 1.306814 -0.020557 7 1 0 -1.811520 -1.875230 -0.190364 8 1 0 -2.940465 -0.572900 -0.606864 9 1 0 -2.524579 -0.854750 1.052677 10 1 0 1.265948 1.210671 -0.683574 11 1 0 1.218709 0.946964 1.032848 12 1 0 3.361857 0.026095 0.577491 13 1 0 2.914006 -0.492059 -1.029848 14 1 0 2.364994 -1.392059 0.363758 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7736654 2.0987983 1.7506888 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.8442701120 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.871993806 A.U. after 12 cycles Convg = 0.3489D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513997 0.003964368 -0.006317067 2 6 0.000655008 0.001405401 -0.004369305 3 6 -0.001527403 -0.005702837 0.000959321 4 6 -0.012123339 -0.003891570 0.009139480 5 8 0.002085644 -0.005699900 0.001862339 6 8 0.010340980 0.010959147 -0.002372113 7 1 0.000380953 -0.002891825 -0.000426902 8 1 0.000276001 -0.000704014 -0.001685144 9 1 0.001362521 -0.001321326 0.002471023 10 1 0.001097633 -0.000087351 -0.000120390 11 1 -0.002369642 0.000916672 0.001597962 12 1 0.002091824 0.001931850 0.000367479 13 1 -0.000413108 0.000613558 -0.002414865 14 1 -0.001343075 0.000507827 0.001308181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012123339 RMS 0.004030300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014654911 RMS 0.002755402 Search for a local minimum. Step number 8 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00080 0.00238 0.01213 0.03213 0.04879 Eigenvalues --- 0.05227 0.05303 0.05495 0.05814 0.06877 Eigenvalues --- 0.07697 0.11862 0.13648 0.15941 0.15999 Eigenvalues --- 0.16007 0.16305 0.16520 0.17387 0.21947 Eigenvalues --- 0.24926 0.25636 0.26792 0.27977 0.33921 Eigenvalues --- 0.34740 0.34755 0.34778 0.34794 0.34804 Eigenvalues --- 0.34825 0.35165 0.35898 0.48535 0.59402 Eigenvalues --- 1.031281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75591052D-03. Quartic linear search produced a step of 0.59115. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.06599665 RMS(Int)= 0.00395350 Iteration 2 RMS(Cart)= 0.00416862 RMS(Int)= 0.00005084 Iteration 3 RMS(Cart)= 0.00001382 RMS(Int)= 0.00004961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84298 0.00089 -0.00019 0.00734 0.00715 2.85012 R2 2.03522 0.00240 -0.00081 0.00235 0.00154 2.03676 R3 2.04377 0.00103 -0.00002 0.00178 0.00176 2.04553 R4 2.04984 0.00011 0.00045 0.00142 0.00188 2.05172 R5 2.86368 0.00260 -0.00480 -0.00136 -0.00616 2.85752 R6 2.70191 -0.00292 0.00166 0.00122 0.00288 2.70479 R7 2.03902 0.00093 -0.00057 0.00164 0.00108 2.04009 R8 2.03880 0.00196 0.00019 0.00322 0.00341 2.04221 R9 2.04744 0.00097 0.00009 0.00174 0.00183 2.04927 R10 2.04619 0.00108 -0.00007 0.00179 0.00172 2.04791 R11 2.04508 0.00116 0.00015 0.00213 0.00228 2.04736 R12 2.49403 0.00544 -0.00077 0.00426 0.00349 2.49753 R13 2.23476 0.01465 -0.00166 0.00603 0.00437 2.23914 A1 1.97403 -0.00228 0.00368 -0.00476 -0.00109 1.97293 A2 1.90299 0.00123 0.00101 0.00371 0.00472 1.90770 A3 1.89752 -0.00315 0.00014 -0.00190 -0.00177 1.89575 A4 1.92796 0.00020 0.00052 -0.00041 0.00009 1.92805 A5 1.90139 0.00177 -0.00158 -0.00052 -0.00211 1.89928 A6 1.85601 0.00247 -0.00425 0.00441 0.00016 1.85616 A7 1.88215 -0.00026 -0.00099 -0.00281 -0.00380 1.87835 A8 1.95837 -0.00014 0.00064 -0.00332 -0.00267 1.95569 A9 1.95460 -0.00003 -0.00088 -0.00347 -0.00436 1.95024 A10 1.89988 -0.00017 0.00260 0.00388 0.00648 1.90636 A11 1.89605 -0.00003 -0.00016 0.00360 0.00342 1.89947 A12 1.87151 0.00064 -0.00111 0.00259 0.00146 1.87297 A13 1.94521 -0.00270 0.00057 -0.00703 -0.00647 1.93874 A14 1.96047 -0.00180 0.00167 -0.00455 -0.00289 1.95759 A15 1.92326 0.00008 0.00069 -0.00025 0.00044 1.92370 A16 1.87654 0.00213 -0.00093 0.00461 0.00366 1.88020 A17 1.87638 0.00144 -0.00130 0.00381 0.00251 1.87889 A18 1.87855 0.00114 -0.00090 0.00422 0.00332 1.88186 A19 1.96783 -0.00224 0.00116 0.00378 0.00473 1.97256 A20 2.15942 -0.00014 -0.00051 0.00260 0.00189 2.16131 A21 2.15167 0.00279 -0.00162 -0.00237 -0.00421 2.14746 A22 2.04313 0.00189 -0.00093 0.00471 0.00378 2.04692 D1 -0.27885 0.00254 -0.01613 0.00752 -0.00859 -0.28744 D2 2.95920 -0.00234 -0.00381 -0.03743 -0.04125 2.91794 D3 -2.43111 0.00296 -0.02006 0.00862 -0.01143 -2.44255 D4 0.80693 -0.00192 -0.00774 -0.03633 -0.04410 0.76283 D5 1.83550 0.00108 -0.01564 0.00241 -0.01320 1.82230 D6 -1.20964 -0.00381 -0.00332 -0.04254 -0.04587 -1.25551 D7 -2.62433 -0.00119 -0.05341 -0.09651 -0.14992 -2.77426 D8 1.55172 -0.00076 -0.05378 -0.09426 -0.14805 1.40367 D9 -0.54265 -0.00107 -0.05421 -0.09643 -0.15064 -0.69329 D10 1.56668 -0.00073 -0.05637 -0.09746 -0.15383 1.41285 D11 -0.54046 -0.00029 -0.05675 -0.09521 -0.15196 -0.69241 D12 -2.63482 -0.00061 -0.05718 -0.09738 -0.15455 -2.78937 D13 -0.53917 -0.00143 -0.05477 -0.09597 -0.15074 -0.68990 D14 -2.64630 -0.00099 -0.05514 -0.09372 -0.14886 -2.79516 D15 1.54252 -0.00131 -0.05558 -0.09588 -0.15146 1.39106 D16 -3.11747 -0.00015 0.02121 0.00816 0.02938 -3.08809 D17 -0.98872 -0.00058 0.02294 0.00474 0.02766 -0.96106 D18 1.04379 0.00007 0.02296 0.01191 0.03489 1.07868 D19 -2.93926 -0.00555 0.03171 -0.04386 -0.01210 -2.95136 D20 0.10637 -0.00088 0.01951 0.00118 0.02065 0.12702 Item Value Threshold Converged? Maximum Force 0.014655 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.232202 0.001800 NO RMS Displacement 0.066020 0.001200 NO Predicted change in Energy=-1.385847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.797400 -16.470492 12.169018 2 6 0 29.488655 -18.109376 14.086341 3 6 0 29.529210 -19.581950 14.427561 4 6 0 28.154054 -16.663198 12.799163 5 8 0 28.339622 -17.887014 13.262370 6 8 0 28.949714 -15.795088 12.930685 7 1 0 26.304065 -17.400290 11.937139 8 1 0 26.899447 -15.863743 11.278437 9 1 0 26.173982 -15.904663 12.854571 10 1 0 30.373511 -17.791743 13.555667 11 1 0 29.406972 -17.495379 14.971910 12 1 0 30.126670 -19.760455 15.314782 13 1 0 29.946699 -20.176551 13.623464 14 1 0 28.529000 -19.948058 14.625892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.688485 0.000000 3 C 4.716457 1.512134 0.000000 4 C 1.508220 2.351471 3.614117 0.000000 5 O 2.362287 1.431312 2.376047 1.321635 0.000000 6 O 2.380916 2.642333 4.113001 1.184900 2.204173 7 H 1.077809 3.906852 4.622056 2.169989 2.477222 8 H 1.082447 4.430711 5.536940 2.127387 3.178635 9 H 1.085724 4.167142 5.220564 2.121115 2.964120 10 H 4.056731 1.079571 2.162841 2.602288 2.057135 11 H 3.964399 1.080692 2.159870 2.642566 2.053081 12 H 5.639479 2.154575 1.084428 4.451129 3.303895 13 H 5.076255 2.167319 1.083707 4.029478 2.820473 14 H 4.596534 2.143083 1.083416 3.777277 2.478499 6 7 8 9 10 6 O 0.000000 7 H 3.250118 0.000000 8 H 2.634052 1.774640 0.000000 9 H 2.778936 1.759404 1.735561 0.000000 10 H 2.530698 4.396961 4.579529 4.657107 0.000000 11 H 2.695677 4.341303 4.753069 4.179201 1.740050 12 H 4.774231 5.620602 6.472358 6.045123 2.651649 13 H 4.546552 4.880584 5.777994 5.750966 2.423648 14 H 4.505317 4.320978 5.526529 5.003271 3.032704 11 12 13 14 11 H 0.000000 12 H 2.401270 0.000000 13 H 3.049311 1.751023 0.000000 14 H 2.627965 1.749947 1.751268 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.137774 -0.870911 0.036602 2 6 0 1.307017 0.446172 0.096867 3 6 0 2.554527 -0.398879 -0.030249 4 6 0 -1.019518 0.137481 -0.049289 5 8 0 0.178819 -0.419723 -0.064526 6 8 0 -1.186438 1.310486 -0.035687 7 1 0 -1.822843 -1.872001 -0.208979 8 1 0 -2.949770 -0.560577 -0.608415 9 1 0 -2.532027 -0.865992 1.048203 10 1 0 1.267142 1.224930 -0.649738 11 1 0 1.244250 0.924316 1.063994 12 1 0 3.405238 0.089451 0.432145 13 1 0 2.810078 -0.597542 -1.064487 14 1 0 2.413373 -1.351873 0.465399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7514797 2.0944664 1.7471665 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.5447576278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.873505278 A.U. after 12 cycles Convg = 0.4264D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153946 0.003765568 -0.003378778 2 6 0.000374114 0.002021158 -0.004242143 3 6 -0.001869264 -0.005901291 0.001330535 4 6 -0.006431765 -0.002703747 0.004642039 5 8 0.000888830 -0.003803227 0.002953674 6 8 0.005452686 0.008179737 -0.001400892 7 1 0.000774833 -0.002497628 -0.000199085 8 1 0.001069406 -0.001232054 -0.000772451 9 1 0.001370956 -0.001591932 0.001946902 10 1 0.000238520 0.000023829 -0.000474318 11 1 -0.002464848 0.000566957 0.000468987 12 1 0.001759733 0.001761278 -0.000286760 13 1 -0.000853972 0.000991789 -0.001737845 14 1 -0.000463174 0.000419562 0.001150135 ------------------------------------------------------------------- Cartesian Forces: Max 0.008179737 RMS 0.002754670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009498818 RMS 0.002204742 Search for a local minimum. Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.09D+00 RLast= 4.64D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.587 Quartic linear search produced a step of 0.91387. Iteration 1 RMS(Cart)= 0.06043454 RMS(Int)= 0.00331385 Iteration 2 RMS(Cart)= 0.00349297 RMS(Int)= 0.00007155 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00007114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85012 -0.00223 0.00653 0.00000 0.00653 2.85665 R2 2.03676 0.00184 0.00141 0.00000 0.00141 2.03817 R3 2.04553 0.00005 0.00161 0.00000 0.00161 2.04714 R4 2.05172 -0.00039 0.00172 0.00000 0.00172 2.05344 R5 2.85752 0.00272 -0.00563 0.00000 -0.00563 2.85189 R6 2.70479 -0.00480 0.00263 0.00000 0.00263 2.70742 R7 2.04009 0.00044 0.00099 0.00000 0.00099 2.04108 R8 2.04221 0.00089 0.00311 0.00000 0.00311 2.04533 R9 2.04927 0.00044 0.00167 0.00000 0.00167 2.05094 R10 2.04791 0.00042 0.00157 0.00000 0.00157 2.04948 R11 2.04736 0.00050 0.00208 0.00000 0.00208 2.04944 R12 2.49753 0.00300 0.00319 0.00000 0.00319 2.50072 R13 2.23914 0.00950 0.00400 0.00000 0.00400 2.24313 A1 1.97293 -0.00239 -0.00100 0.00000 -0.00101 1.97193 A2 1.90770 -0.00008 0.00431 0.00000 0.00431 1.91201 A3 1.89575 -0.00241 -0.00162 0.00000 -0.00162 1.89413 A4 1.92805 0.00075 0.00009 0.00000 0.00008 1.92813 A5 1.89928 0.00168 -0.00192 0.00000 -0.00193 1.89735 A6 1.85616 0.00273 0.00014 0.00000 0.00014 1.85631 A7 1.87835 0.00011 -0.00348 0.00000 -0.00348 1.87487 A8 1.95569 0.00025 -0.00244 0.00000 -0.00244 1.95325 A9 1.95024 0.00018 -0.00398 0.00000 -0.00399 1.94625 A10 1.90636 -0.00076 0.00592 0.00000 0.00591 1.91227 A11 1.89947 -0.00044 0.00313 0.00000 0.00310 1.90258 A12 1.87297 0.00060 0.00133 0.00000 0.00130 1.87427 A13 1.93874 -0.00245 -0.00591 0.00000 -0.00593 1.93281 A14 1.95759 -0.00186 -0.00264 0.00000 -0.00265 1.95494 A15 1.92370 0.00042 0.00040 0.00000 0.00040 1.92411 A16 1.88020 0.00196 0.00334 0.00000 0.00332 1.88352 A17 1.87889 0.00123 0.00229 0.00000 0.00229 1.88117 A18 1.88186 0.00093 0.00303 0.00000 0.00303 1.88490 A19 1.97256 -0.00405 0.00433 0.00000 0.00404 1.97660 A20 2.16131 -0.00053 0.00172 0.00000 0.00144 2.16274 A21 2.14746 0.00474 -0.00384 0.00000 -0.00414 2.14333 A22 2.04692 0.00068 0.00346 0.00000 0.00346 2.05038 D1 -0.28744 0.00126 -0.00785 0.00000 -0.00782 -0.29526 D2 2.91794 -0.00145 -0.03770 0.00000 -0.03773 2.88021 D3 -2.44255 0.00203 -0.01045 0.00000 -0.01042 -2.45297 D4 0.76283 -0.00068 -0.04030 0.00000 -0.04033 0.72250 D5 1.82230 0.00015 -0.01207 0.00000 -0.01203 1.81026 D6 -1.25551 -0.00256 -0.04192 0.00000 -0.04195 -1.29746 D7 -2.77426 -0.00119 -0.13701 0.00000 -0.13701 -2.91127 D8 1.40367 -0.00070 -0.13530 0.00000 -0.13531 1.26836 D9 -0.69329 -0.00094 -0.13767 0.00000 -0.13767 -0.83096 D10 1.41285 -0.00048 -0.14058 0.00000 -0.14058 1.27227 D11 -0.69241 0.00001 -0.13887 0.00000 -0.13887 -0.83129 D12 -2.78937 -0.00023 -0.14124 0.00000 -0.14124 -2.93061 D13 -0.68990 -0.00155 -0.13775 0.00000 -0.13774 -0.82765 D14 -2.79516 -0.00106 -0.13604 0.00000 -0.13604 -2.93121 D15 1.39106 -0.00130 -0.13841 0.00000 -0.13841 1.25265 D16 -3.08809 -0.00032 0.02685 0.00000 0.02685 -3.06124 D17 -0.96106 -0.00041 0.02528 0.00000 0.02525 -0.93581 D18 1.07868 -0.00036 0.03188 0.00000 0.03191 1.11059 D19 -2.95136 -0.00454 -0.01106 0.00000 -0.01098 -2.96234 D20 0.12702 -0.00206 0.01887 0.00000 0.01879 0.14581 Item Value Threshold Converged? Maximum Force 0.009499 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.211113 0.001800 NO RMS Displacement 0.060456 0.001200 NO Predicted change in Energy=-9.939259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.802605 -16.471642 12.149746 2 6 0 29.478316 -18.106344 14.111759 3 6 0 29.530611 -19.581999 14.423613 4 6 0 28.151057 -16.661742 12.806027 5 8 0 28.334750 -17.884431 13.277701 6 8 0 28.957505 -15.798844 12.924577 7 1 0 26.318432 -17.403702 11.904556 8 1 0 26.913817 -15.857934 11.264010 9 1 0 26.163210 -15.914960 12.829489 10 1 0 30.368938 -17.770411 13.601325 11 1 0 29.378456 -17.513745 15.011935 12 1 0 30.229381 -19.779891 15.230125 13 1 0 29.837871 -20.168336 13.564529 14 1 0 28.554052 -19.934018 14.737608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.698807 0.000000 3 C 4.720891 1.509154 0.000000 4 C 1.511676 2.356571 3.612154 0.000000 5 O 2.369751 1.432704 2.371695 1.323325 0.000000 6 O 2.386758 2.646734 4.109480 1.187015 2.205039 7 H 1.078554 3.917949 4.626957 2.172941 2.486396 8 H 1.083298 4.443161 5.540701 2.134172 3.190720 9 H 1.086633 4.175680 5.227600 2.123622 2.965686 10 H 4.063571 1.080093 2.158889 2.603966 2.062924 11 H 3.989124 1.082341 2.155678 2.664291 2.057741 12 H 5.672392 2.148395 1.085311 4.463019 3.315773 13 H 4.987985 2.163458 1.084538 3.964450 2.749157 14 H 4.663973 2.141575 1.084517 3.821152 2.525911 6 7 8 9 10 6 O 0.000000 7 H 3.252802 0.000000 8 H 2.633940 1.776001 0.000000 9 H 2.798322 1.759530 1.737063 0.000000 10 H 2.517381 4.406825 4.588951 4.661177 0.000000 11 H 2.734072 4.362530 4.781538 4.202022 1.742627 12 H 4.773045 5.656961 6.488820 6.102007 2.590459 13 H 4.503004 4.773381 5.694036 5.668740 2.456304 14 H 4.533158 4.407571 5.600957 5.050730 3.044034 11 12 13 14 11 H 0.000000 12 H 2.430452 0.000000 13 H 3.058250 1.754530 0.000000 14 H 2.571501 1.753012 1.754767 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.145200 -0.868764 0.031107 2 6 0 1.312010 0.443565 0.112743 3 6 0 2.551904 -0.401888 -0.046691 4 6 0 -1.019683 0.137903 -0.039590 5 8 0 0.180279 -0.419941 -0.049070 6 8 0 -1.182350 1.313679 -0.049348 7 1 0 -1.832788 -1.868522 -0.226109 8 1 0 -2.958161 -0.549183 -0.609594 9 1 0 -2.538594 -0.876251 1.044001 10 1 0 1.268701 1.237444 -0.618339 11 1 0 1.267950 0.902772 1.091850 12 1 0 3.431137 0.137909 0.290160 13 1 0 2.714696 -0.694113 -1.078353 14 1 0 2.469446 -1.304851 0.548319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7288081 2.0909288 1.7445550 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.2844039586 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.874415005 A.U. after 12 cycles Convg = 0.4568D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605139 0.003661366 -0.000740177 2 6 0.000173986 0.002699791 -0.004361582 3 6 -0.002092024 -0.006314204 0.001986805 4 6 -0.001182999 -0.001821367 0.000579613 5 8 -0.000355218 -0.001969716 0.004124143 6 8 0.001032003 0.005879920 -0.000491169 7 1 0.001137961 -0.002138877 0.000021788 8 1 0.001754651 -0.001708247 0.000060245 9 1 0.001394308 -0.001835768 0.001460144 10 1 -0.000642439 0.000112161 -0.000988918 11 1 -0.002345010 0.000344974 -0.000623745 12 1 0.001122180 0.001539294 -0.000647588 13 1 -0.000871111 0.001400380 -0.000966141 14 1 0.000268572 0.000150293 0.000586581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006314204 RMS 0.002102549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006525356 RMS 0.002160261 Search for a local minimum. Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Eigenvalues --- 0.00153 0.00246 0.01200 0.02359 0.04519 Eigenvalues --- 0.05241 0.05358 0.05563 0.05724 0.06854 Eigenvalues --- 0.07409 0.11769 0.13610 0.15498 0.15949 Eigenvalues --- 0.16014 0.16069 0.16377 0.16789 0.21952 Eigenvalues --- 0.24897 0.25345 0.26655 0.27727 0.33678 Eigenvalues --- 0.34708 0.34740 0.34756 0.34786 0.34806 Eigenvalues --- 0.34815 0.34845 0.36553 0.49520 0.59790 Eigenvalues --- 0.954921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50778658D-03. Quartic linear search produced a step of 0.85991. Iteration 1 RMS(Cart)= 0.10246635 RMS(Int)= 0.00725465 Iteration 2 RMS(Cart)= 0.00777723 RMS(Int)= 0.00009943 Iteration 3 RMS(Cart)= 0.00004125 RMS(Int)= 0.00009336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85665 -0.00497 0.00562 -0.00766 -0.00204 2.85461 R2 2.03817 0.00133 0.00121 0.00316 0.00437 2.04254 R3 2.04714 -0.00084 0.00138 -0.00149 -0.00011 2.04703 R4 2.05344 -0.00085 0.00148 -0.00155 -0.00007 2.05336 R5 2.85189 0.00330 -0.00484 0.00677 0.00193 2.85382 R6 2.70742 -0.00641 0.00226 -0.00991 -0.00765 2.69977 R7 2.04108 -0.00003 0.00085 0.00143 0.00227 2.04335 R8 2.04533 -0.00011 0.00268 -0.00005 0.00263 2.04796 R9 2.05094 -0.00004 0.00144 0.00049 0.00193 2.05287 R10 2.04948 -0.00024 0.00135 -0.00040 0.00095 2.05043 R11 2.04944 -0.00012 0.00179 0.00045 0.00224 2.05168 R12 2.50072 0.00091 0.00275 0.00181 0.00455 2.50527 R13 2.24313 0.00493 0.00344 0.00460 0.00804 2.25117 A1 1.97193 -0.00252 -0.00087 -0.01716 -0.01812 1.95381 A2 1.91201 -0.00125 0.00371 -0.00466 -0.00101 1.91100 A3 1.89413 -0.00173 -0.00139 -0.00251 -0.00396 1.89017 A4 1.92813 0.00125 0.00007 0.00101 0.00099 1.92913 A5 1.89735 0.00160 -0.00166 0.00453 0.00276 1.90011 A6 1.85631 0.00296 0.00012 0.02119 0.02130 1.87761 A7 1.87487 0.00063 -0.00299 -0.00184 -0.00485 1.87002 A8 1.95325 0.00060 -0.00210 0.00094 -0.00116 1.95210 A9 1.94625 0.00039 -0.00343 -0.00052 -0.00397 1.94228 A10 1.91227 -0.00132 0.00508 -0.00412 0.00095 1.91322 A11 1.90258 -0.00095 0.00267 -0.00415 -0.00152 1.90106 A12 1.87427 0.00056 0.00111 0.00933 0.01043 1.88470 A13 1.93281 -0.00205 -0.00510 -0.01142 -0.01663 1.91618 A14 1.95494 -0.00204 -0.00228 -0.01735 -0.01975 1.93519 A15 1.92411 0.00090 0.00035 0.00692 0.00731 1.93142 A16 1.88352 0.00176 0.00286 0.00775 0.01033 1.89385 A17 1.88117 0.00092 0.00197 0.00963 0.01164 1.89281 A18 1.88490 0.00069 0.00261 0.00585 0.00851 1.89341 A19 1.97660 -0.00564 0.00347 -0.01371 -0.01054 1.96606 A20 2.16274 -0.00086 0.00123 0.00015 0.00108 2.16382 A21 2.14333 0.00653 -0.00356 0.01384 0.00998 2.15331 A22 2.05038 -0.00029 0.00297 0.00278 0.00576 2.05613 D1 -0.29526 0.00011 -0.00672 -0.02610 -0.03285 -0.32810 D2 2.88021 -0.00067 -0.03245 -0.03548 -0.06792 2.81229 D3 -2.45297 0.00121 -0.00896 -0.01178 -0.02079 -2.47376 D4 0.72250 0.00043 -0.03468 -0.02116 -0.05586 0.66664 D5 1.81026 -0.00068 -0.01035 -0.03312 -0.04344 1.76682 D6 -1.29746 -0.00146 -0.03607 -0.04249 -0.07851 -1.37597 D7 -2.91127 -0.00101 -0.11781 -0.02225 -0.13999 -3.05125 D8 1.26836 -0.00044 -0.11635 -0.01245 -0.12890 1.13946 D9 -0.83096 -0.00059 -0.11839 -0.01309 -0.13148 -0.96244 D10 1.27227 -0.00015 -0.12088 -0.01654 -0.13734 1.13493 D11 -0.83129 0.00041 -0.11942 -0.00674 -0.12625 -0.95754 D12 -2.93061 0.00027 -0.12145 -0.00738 -0.12883 -3.05945 D13 -0.82765 -0.00155 -0.11845 -0.02878 -0.14713 -0.97478 D14 -2.93121 -0.00099 -0.11699 -0.01898 -0.13604 -3.06725 D15 1.25265 -0.00113 -0.11902 -0.01962 -0.13863 1.11403 D16 -3.06124 -0.00052 0.02309 -0.03751 -0.01442 -3.07567 D17 -0.93581 -0.00019 0.02171 -0.03992 -0.01822 -0.95403 D18 1.11059 -0.00082 0.02744 -0.03342 -0.00597 1.10463 D19 -2.96234 -0.00368 -0.00944 -0.10629 -0.11576 -3.07810 D20 0.14581 -0.00308 0.01616 -0.09733 -0.08113 0.06468 Item Value Threshold Converged? Maximum Force 0.006525 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.375158 0.001800 NO RMS Displacement 0.102823 0.001200 NO Predicted change in Energy=-1.128647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.822127 -16.484409 12.121312 2 6 0 29.485592 -18.104484 14.112011 3 6 0 29.508753 -19.581016 14.428146 4 6 0 28.130320 -16.632613 12.861966 5 8 0 28.318737 -17.860644 13.324575 6 8 0 28.912223 -15.747154 13.015956 7 1 0 26.422558 -17.439897 11.812022 8 1 0 26.963078 -15.836351 11.264829 9 1 0 26.107906 -16.002556 12.783424 10 1 0 30.364876 -17.796669 13.563094 11 1 0 29.430154 -17.509429 15.016065 12 1 0 30.331143 -19.799701 15.103402 13 1 0 29.639346 -20.167862 13.524888 14 1 0 28.582186 -19.885214 14.905309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.698861 0.000000 3 C 4.704086 1.510174 0.000000 4 C 1.510596 2.359190 3.611936 0.000000 5 O 2.362564 1.428658 2.365098 1.325733 0.000000 6 O 2.390070 2.662160 4.128999 1.191270 2.216825 7 H 1.080867 3.887647 4.577455 2.161143 2.461776 8 H 1.083240 4.428764 5.523545 2.132447 3.190318 9 H 1.086594 4.194283 5.203484 2.119741 2.938216 10 H 4.043740 1.081296 2.159897 2.615310 2.060987 11 H 4.028903 1.083733 2.154832 2.664304 2.054200 12 H 5.674258 2.138123 1.086332 4.460728 3.312694 13 H 4.845057 2.150787 1.085043 3.900591 2.665968 14 H 4.734335 2.148596 1.085702 3.867667 2.582055 6 7 8 9 10 6 O 0.000000 7 H 3.242417 0.000000 8 H 2.621749 1.778466 0.000000 9 H 2.825508 1.763116 1.750736 0.000000 10 H 2.571006 4.328442 4.549406 4.684925 0.000000 11 H 2.715566 4.395038 4.791390 4.276994 1.751381 12 H 4.774296 5.628400 6.464258 6.134846 2.527018 13 H 4.508923 4.552299 5.570661 5.510954 2.480002 14 H 4.560935 4.495775 5.680484 5.069467 3.056394 11 12 13 14 11 H 0.000000 12 H 2.462673 0.000000 13 H 3.055264 1.762337 0.000000 14 H 2.525010 1.762215 1.761545 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.131676 -0.884183 0.005894 2 6 0 1.315118 0.456721 0.062074 3 6 0 2.548215 -0.409560 -0.036180 4 6 0 -1.021564 0.140139 -0.011902 5 8 0 0.183353 -0.412730 -0.002940 6 8 0 -1.202267 1.317434 -0.033019 7 1 0 -1.784983 -1.860934 -0.300756 8 1 0 -2.941286 -0.550893 -0.631961 9 1 0 -2.518303 -0.950690 1.019197 10 1 0 1.265235 1.178340 -0.741654 11 1 0 1.288676 0.998471 1.000309 12 1 0 3.437352 0.199406 0.100617 13 1 0 2.606336 -0.890838 -1.006908 14 1 0 2.537719 -1.179197 0.729520 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6440061 2.0972229 1.7430705 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.1473389413 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.875682627 A.U. after 12 cycles Convg = 0.8327D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239738 0.000898235 0.001861371 2 6 -0.002040670 0.002555529 -0.000069555 3 6 0.000101086 -0.002865881 0.000822858 4 6 0.005225939 0.001080981 -0.003235724 5 8 -0.000195213 0.002210522 0.001182102 6 8 -0.004050405 -0.002588854 0.000887371 7 1 0.000575513 -0.000006607 0.000257750 8 1 0.000946118 -0.000890599 0.001163898 9 1 0.000389474 -0.001007814 -0.000310208 10 1 -0.001145760 0.000326473 -0.000482346 11 1 -0.000423968 0.000258639 -0.001662123 12 1 -0.000398985 -0.000248865 -0.000824602 13 1 -0.000491089 0.000043176 0.000702631 14 1 0.001268223 0.000235063 -0.000293423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225939 RMS 0.001587516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004468091 RMS 0.001377425 Search for a local minimum. Step number 11 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.12D+00 RLast= 4.52D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00137 0.00249 0.01157 0.02159 0.04801 Eigenvalues --- 0.05409 0.05493 0.05631 0.05762 0.07057 Eigenvalues --- 0.07304 0.11793 0.13579 0.15763 0.15994 Eigenvalues --- 0.16015 0.16161 0.16378 0.16823 0.22079 Eigenvalues --- 0.24834 0.25868 0.27190 0.27792 0.33433 Eigenvalues --- 0.34729 0.34746 0.34758 0.34795 0.34805 Eigenvalues --- 0.34825 0.34935 0.36168 0.44254 0.60021 Eigenvalues --- 0.999421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.92501734D-04. Quartic linear search produced a step of 0.29532. Iteration 1 RMS(Cart)= 0.07913814 RMS(Int)= 0.00448122 Iteration 2 RMS(Cart)= 0.00466475 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00001270 RMS(Int)= 0.00005345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85461 -0.00342 -0.00060 -0.00672 -0.00733 2.84729 R2 2.04254 -0.00028 0.00129 -0.00218 -0.00089 2.04165 R3 2.04703 -0.00133 -0.00003 -0.00347 -0.00350 2.04353 R4 2.05336 -0.00089 -0.00002 -0.00228 -0.00230 2.05107 R5 2.85382 0.00287 0.00057 0.00236 0.00293 2.85674 R6 2.69977 -0.00361 -0.00226 -0.00431 -0.00657 2.69320 R7 2.04335 -0.00059 0.00067 -0.00189 -0.00122 2.04213 R8 2.04796 -0.00122 0.00078 -0.00358 -0.00280 2.04516 R9 2.05287 -0.00076 0.00057 -0.00208 -0.00151 2.05136 R10 2.05043 -0.00067 0.00028 -0.00190 -0.00162 2.04882 R11 2.05168 -0.00128 0.00066 -0.00358 -0.00292 2.04876 R12 2.50527 -0.00302 0.00134 -0.00517 -0.00382 2.50145 R13 2.25117 -0.00447 0.00237 -0.00687 -0.00449 2.24668 A1 1.95381 -0.00069 -0.00535 0.00115 -0.00423 1.94957 A2 1.91100 -0.00142 -0.00030 -0.00417 -0.00449 1.90651 A3 1.89017 0.00046 -0.00117 0.00337 0.00218 1.89235 A4 1.92913 0.00076 0.00029 0.00163 0.00188 1.93101 A5 1.90011 0.00009 0.00081 -0.00249 -0.00171 1.89839 A6 1.87761 0.00088 0.00629 0.00054 0.00683 1.88444 A7 1.87002 0.00153 -0.00143 0.00549 0.00404 1.87407 A8 1.95210 0.00028 -0.00034 -0.00096 -0.00130 1.95080 A9 1.94228 0.00069 -0.00117 0.00692 0.00573 1.94802 A10 1.91322 -0.00162 0.00028 -0.00976 -0.00948 1.90374 A11 1.90106 -0.00083 -0.00045 0.00053 0.00004 1.90110 A12 1.88470 -0.00013 0.00308 -0.00243 0.00064 1.88534 A13 1.91618 0.00039 -0.00491 0.00518 0.00024 1.91641 A14 1.93519 0.00038 -0.00583 0.00342 -0.00244 1.93275 A15 1.93142 0.00011 0.00216 -0.00019 0.00198 1.93340 A16 1.89385 -0.00038 0.00305 -0.00301 -0.00004 1.89381 A17 1.89281 -0.00023 0.00344 -0.00231 0.00114 1.89395 A18 1.89341 -0.00031 0.00251 -0.00338 -0.00085 1.89255 A19 1.96606 -0.00217 -0.00311 -0.00192 -0.00524 1.96082 A20 2.16382 0.00065 0.00032 0.00393 0.00404 2.16786 A21 2.15331 0.00152 0.00295 -0.00196 0.00078 2.15408 A22 2.05613 -0.00246 0.00170 -0.00738 -0.00568 2.05046 D1 -0.32810 -0.00106 -0.00970 -0.09322 -0.10294 -0.43104 D2 2.81229 0.00042 -0.02006 -0.05129 -0.07133 2.74096 D3 -2.47376 -0.00055 -0.00614 -0.09314 -0.09931 -2.57306 D4 0.66664 0.00093 -0.01650 -0.05120 -0.06770 0.59894 D5 1.76682 -0.00108 -0.01283 -0.09340 -0.10623 1.66059 D6 -1.37597 0.00041 -0.02319 -0.05146 -0.07462 -1.45059 D7 -3.05125 -0.00064 -0.04134 -0.08323 -0.12455 3.10738 D8 1.13946 -0.00066 -0.03807 -0.08501 -0.12311 1.01635 D9 -0.96244 -0.00059 -0.03883 -0.08290 -0.12174 -1.08418 D10 1.13493 0.00021 -0.04056 -0.07421 -0.11474 1.02019 D11 -0.95754 0.00018 -0.03728 -0.07599 -0.11330 -1.07084 D12 -3.05945 0.00025 -0.03805 -0.07388 -0.11193 3.11181 D13 -0.97478 -0.00031 -0.04345 -0.07527 -0.11869 -1.09347 D14 -3.06725 -0.00034 -0.04018 -0.07706 -0.11725 3.09869 D15 1.11403 -0.00027 -0.04094 -0.07495 -0.11587 0.99815 D16 -3.07567 0.00001 -0.00426 0.00028 -0.00398 -3.07965 D17 -0.95403 0.00034 -0.00538 -0.00321 -0.00860 -0.96263 D18 1.10463 -0.00124 -0.00176 -0.01148 -0.01324 1.09139 D19 -3.07810 -0.00040 -0.03419 0.01061 -0.02363 -3.10173 D20 0.06468 -0.00188 -0.02396 -0.03104 -0.05495 0.00973 Item Value Threshold Converged? Maximum Force 0.004468 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.271316 0.001800 NO RMS Displacement 0.079120 0.001200 NO Predicted change in Energy=-4.117999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.839279 -16.489562 12.104275 2 6 0 29.478064 -18.102364 14.109690 3 6 0 29.498197 -19.576844 14.442569 4 6 0 28.132363 -16.631596 12.864515 5 8 0 28.310824 -17.858116 13.329285 6 8 0 28.895420 -15.740620 13.057835 7 1 0 26.504600 -17.436006 11.704914 8 1 0 26.969860 -15.766016 11.311287 9 1 0 26.082288 -16.109589 12.782973 10 1 0 30.349773 -17.807388 13.543198 11 1 0 29.437075 -17.492577 15.002859 12 1 0 30.392987 -19.813626 15.009725 13 1 0 29.495772 -20.174676 13.538107 14 1 0 28.632498 -19.849020 15.035768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.685920 0.000000 3 C 4.697741 1.511723 0.000000 4 C 1.506720 2.350432 3.609743 0.000000 5 O 2.353515 1.425181 2.367125 1.323711 0.000000 6 O 2.387028 2.650228 4.122796 1.188892 2.213420 7 H 1.080397 3.881813 4.586891 2.154383 2.465604 8 H 1.081388 4.425005 5.542546 2.124419 3.201153 9 H 1.085378 4.154831 5.142426 2.117061 2.884818 10 H 4.016309 1.080648 2.159867 2.600001 2.050768 11 H 4.019499 1.082252 2.159127 2.648788 2.050100 12 H 5.667441 2.139057 1.085533 4.453949 3.314107 13 H 4.763706 2.149768 1.084187 3.855649 2.610395 14 H 4.805751 2.150211 1.084158 3.913603 2.641828 6 7 8 9 10 6 O 0.000000 7 H 3.228119 0.000000 8 H 2.599779 1.777717 0.000000 9 H 2.850508 1.760665 1.752623 0.000000 10 H 2.573374 4.278151 4.535685 4.655308 0.000000 11 H 2.673175 4.413508 4.764018 4.253839 1.750066 12 H 4.758357 5.629779 6.463698 6.104133 2.485469 13 H 4.500216 4.450620 5.547544 5.361626 2.516624 14 H 4.567307 4.630894 5.771225 5.055887 3.056968 11 12 13 14 11 H 0.000000 12 H 2.510196 0.000000 13 H 3.056567 1.760969 0.000000 14 H 2.490231 1.761038 1.759057 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.126214 -0.882938 0.001571 2 6 0 1.307761 0.455792 0.041882 3 6 0 2.547272 -0.406962 -0.025744 4 6 0 -1.020687 0.140612 -0.017449 5 8 0 0.180379 -0.415346 0.006278 6 8 0 -1.198150 1.316182 -0.020148 7 1 0 -1.796618 -1.834314 -0.390228 8 1 0 -2.968084 -0.508588 -0.564571 9 1 0 -2.448267 -1.020959 1.028838 10 1 0 1.250709 1.141494 -0.791400 11 1 0 1.274812 1.035352 0.955278 12 1 0 3.432493 0.221258 -0.036058 13 1 0 2.544736 -1.012823 -0.924847 14 1 0 2.603591 -1.067145 0.832386 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6679933 2.1064818 1.7497251 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.5978554230 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876055276 A.U. after 12 cycles Convg = 0.6338D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570224 0.000616219 -0.000264244 2 6 -0.000575572 0.001102938 -0.000424168 3 6 0.000067286 -0.001037062 0.000554059 4 6 -0.000252561 0.000420965 0.001145013 5 8 -0.000328978 -0.000400581 -0.000011460 6 8 0.000258712 0.000527434 -0.000622020 7 1 0.000036614 -0.000307343 0.000003110 8 1 0.000139938 -0.000087062 0.000113266 9 1 -0.000054904 -0.000628917 0.000195298 10 1 0.000015800 0.000137802 -0.000234198 11 1 0.000222258 0.000164249 -0.000524342 12 1 -0.000369612 -0.000173992 0.000054888 13 1 0.000208734 0.000001651 0.000144025 14 1 0.000062061 -0.000336299 -0.000129228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145013 RMS 0.000431168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001644551 RMS 0.000404682 Search for a local minimum. Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 9.05D-01 RLast= 4.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00299 0.01048 0.02014 0.04873 Eigenvalues --- 0.05489 0.05522 0.05641 0.05721 0.07158 Eigenvalues --- 0.07259 0.11747 0.13598 0.15762 0.15987 Eigenvalues --- 0.16041 0.16127 0.16340 0.16789 0.21971 Eigenvalues --- 0.24663 0.25834 0.27345 0.27608 0.32619 Eigenvalues --- 0.34711 0.34747 0.34752 0.34781 0.34808 Eigenvalues --- 0.34822 0.34953 0.35368 0.42013 0.59775 Eigenvalues --- 1.000451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47352090D-04. Quartic linear search produced a step of 0.02036. Iteration 1 RMS(Cart)= 0.05847898 RMS(Int)= 0.00238243 Iteration 2 RMS(Cart)= 0.00259809 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84729 -0.00066 -0.00015 -0.00231 -0.00246 2.84483 R2 2.04165 0.00026 -0.00002 0.00121 0.00119 2.04284 R3 2.04353 -0.00012 -0.00007 -0.00112 -0.00119 2.04234 R4 2.05107 -0.00006 -0.00005 -0.00095 -0.00100 2.05007 R5 2.85674 0.00164 0.00006 0.01130 0.01136 2.86810 R6 2.69320 -0.00058 -0.00013 -0.00394 -0.00407 2.68913 R7 2.04213 0.00017 -0.00002 0.00093 0.00090 2.04303 R8 2.04516 -0.00035 -0.00006 -0.00171 -0.00177 2.04339 R9 2.05136 -0.00024 -0.00003 -0.00112 -0.00115 2.05021 R10 2.04882 -0.00012 -0.00003 -0.00051 -0.00055 2.04827 R11 2.04876 -0.00004 -0.00006 -0.00109 -0.00115 2.04761 R12 2.50145 0.00021 -0.00008 -0.00057 -0.00065 2.50080 R13 2.24668 0.00046 -0.00009 0.00071 0.00062 2.24730 A1 1.94957 -0.00030 -0.00009 -0.00701 -0.00711 1.94246 A2 1.90651 -0.00004 -0.00009 -0.00132 -0.00142 1.90509 A3 1.89235 -0.00008 0.00004 0.00139 0.00143 1.89379 A4 1.93101 0.00017 0.00004 0.00089 0.00091 1.93193 A5 1.89839 -0.00010 -0.00003 -0.00214 -0.00218 1.89621 A6 1.88444 0.00037 0.00014 0.00874 0.00888 1.89332 A7 1.87407 0.00031 0.00008 0.00416 0.00423 1.87830 A8 1.95080 0.00013 -0.00003 -0.00057 -0.00059 1.95021 A9 1.94802 0.00018 0.00012 0.00416 0.00427 1.95229 A10 1.90374 -0.00017 -0.00019 -0.00546 -0.00565 1.89809 A11 1.90110 -0.00030 0.00000 -0.00018 -0.00021 1.90090 A12 1.88534 -0.00017 0.00001 -0.00231 -0.00230 1.88304 A13 1.91641 0.00030 0.00000 0.00187 0.00187 1.91829 A14 1.93275 -0.00003 -0.00005 -0.00090 -0.00095 1.93180 A15 1.93340 0.00041 0.00004 0.00157 0.00161 1.93501 A16 1.89381 -0.00018 0.00000 -0.00102 -0.00102 1.89279 A17 1.89395 -0.00033 0.00002 -0.00084 -0.00082 1.89313 A18 1.89255 -0.00020 -0.00002 -0.00076 -0.00077 1.89178 A19 1.96082 -0.00118 -0.00011 -0.00561 -0.00572 1.95509 A20 2.16786 0.00005 0.00008 0.00310 0.00317 2.17103 A21 2.15408 0.00114 0.00002 0.00266 0.00267 2.15676 A22 2.05046 -0.00018 -0.00012 -0.00283 -0.00294 2.04751 D1 -0.43104 0.00010 -0.00210 -0.08304 -0.08513 -0.51617 D2 2.74096 -0.00024 -0.00145 -0.08853 -0.08998 2.65098 D3 -2.57306 0.00011 -0.00202 -0.07855 -0.08058 -2.65364 D4 0.59894 -0.00023 -0.00138 -0.08404 -0.08542 0.51352 D5 1.66059 -0.00027 -0.00216 -0.08907 -0.09123 1.56936 D6 -1.45059 -0.00061 -0.00152 -0.09456 -0.09608 -1.54667 D7 3.10738 0.00013 -0.00254 0.03454 0.03200 3.13938 D8 1.01635 0.00018 -0.00251 0.03518 0.03266 1.04902 D9 -1.08418 0.00017 -0.00248 0.03569 0.03321 -1.05098 D10 1.02019 0.00006 -0.00234 0.03892 0.03658 1.05677 D11 -1.07084 0.00011 -0.00231 0.03956 0.03725 -1.03359 D12 3.11181 0.00011 -0.00228 0.04007 0.03779 -3.13358 D13 -1.09347 0.00006 -0.00242 0.03935 0.03694 -1.05653 D14 3.09869 0.00011 -0.00239 0.03999 0.03761 3.13630 D15 0.99815 0.00010 -0.00236 0.04050 0.03815 1.03630 D16 -3.07965 -0.00028 -0.00008 -0.03772 -0.03780 -3.11745 D17 -0.96263 -0.00004 -0.00018 -0.03908 -0.03927 -1.00190 D18 1.09139 -0.00051 -0.00027 -0.04506 -0.04533 1.04606 D19 -3.10173 -0.00043 -0.00048 -0.04303 -0.04351 3.13794 D20 0.00973 -0.00011 -0.00112 -0.03758 -0.03870 -0.02897 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.196257 0.001800 NO RMS Displacement 0.058561 0.001200 NO Predicted change in Energy=-1.320893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.843567 -16.488634 12.102715 2 6 0 29.487994 -18.105640 14.083402 3 6 0 29.486667 -19.575790 14.460466 4 6 0 28.125581 -16.621922 12.880507 5 8 0 28.305096 -17.852099 13.334088 6 8 0 28.879752 -15.726827 13.090929 7 1 0 26.576994 -17.419816 11.622659 8 1 0 26.952500 -15.699803 11.372015 9 1 0 26.050753 -16.213444 12.790187 10 1 0 30.345333 -17.848554 13.477014 11 1 0 29.494234 -17.466360 14.955486 12 1 0 30.377406 -19.811055 15.033434 13 1 0 29.475011 -20.198533 13.573398 14 1 0 28.618110 -19.819524 15.060699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.678427 0.000000 3 C 4.698457 1.517735 0.000000 4 C 1.505419 2.346177 3.615821 0.000000 5 O 2.347634 1.423025 2.374015 1.323366 0.000000 6 O 2.388089 2.648342 4.130193 1.189221 2.214981 7 H 1.081025 3.872923 4.600822 2.148706 2.470262 8 H 1.080760 4.423618 5.566309 2.121784 3.211172 9 H 1.084851 4.131275 5.089274 2.116583 2.839557 10 H 4.000056 1.081125 2.165140 2.605330 2.045240 11 H 4.015008 1.081318 2.166748 2.625229 2.047383 12 H 5.667064 2.145240 1.084923 4.458294 3.319601 13 H 4.780247 2.154176 1.083897 3.884997 2.632816 14 H 4.795154 2.156202 1.083549 3.901343 2.636270 6 7 8 9 10 6 O 0.000000 7 H 3.213211 0.000000 8 H 2.582575 1.778278 0.000000 9 H 2.886257 1.759371 1.757323 0.000000 10 H 2.607435 4.221709 4.534254 4.646368 0.000000 11 H 2.623002 4.429469 4.735230 4.256275 1.748234 12 H 4.764160 5.638665 6.483699 6.057631 2.504972 13 H 4.536878 4.463759 5.607826 5.312240 2.507818 14 H 4.549574 4.663139 5.775183 4.974973 3.062039 11 12 13 14 11 H 0.000000 12 H 2.506724 0.000000 13 H 3.061912 1.759591 0.000000 14 H 2.513174 1.759528 1.757837 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.121597 -0.886790 -0.005679 2 6 0 1.302656 0.456791 0.004767 3 6 0 2.552074 -0.404817 -0.005445 4 6 0 -1.022216 0.141625 -0.008922 5 8 0 0.178134 -0.415231 0.010265 6 8 0 -1.202031 1.317150 -0.001486 7 1 0 -1.805107 -1.801327 -0.487417 8 1 0 -2.991896 -0.477060 -0.498368 9 1 0 -2.382036 -1.109178 1.023697 10 1 0 1.246427 1.090965 -0.869014 11 1 0 1.258373 1.091370 0.879179 12 1 0 3.435293 0.225213 -0.012145 13 1 0 2.574489 -1.036266 -0.886128 14 1 0 2.590130 -1.039924 0.871635 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6527902 2.1071455 1.7489985 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.5990724367 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876174791 A.U. after 11 cycles Convg = 0.7696D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672258 0.000379584 -0.000253000 2 6 0.000328066 -0.001432945 0.001149607 3 6 -0.000065642 0.002241916 -0.000950547 4 6 -0.000253823 0.001131426 0.000427160 5 8 -0.000141569 -0.001165529 -0.000617283 6 8 0.000106287 -0.000562928 -0.000681686 7 1 -0.000219638 0.000035303 0.000046008 8 1 -0.000351484 0.000198539 0.000084988 9 1 -0.000540228 -0.000350216 0.000037067 10 1 0.000455740 -0.000258760 0.000240518 11 1 0.000202198 -0.000322914 0.000321552 12 1 0.000126034 0.000122480 0.000079024 13 1 -0.000000602 -0.000101450 -0.000095760 14 1 -0.000317595 0.000085496 0.000212353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241916 RMS 0.000609149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002462140 RMS 0.000505799 Search for a local minimum. Step number 13 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 9.05D-01 RLast= 2.59D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00079 0.00306 0.01120 0.02896 0.04864 Eigenvalues --- 0.05483 0.05528 0.05632 0.05698 0.07143 Eigenvalues --- 0.07272 0.12092 0.13624 0.15787 0.16000 Eigenvalues --- 0.16040 0.16280 0.16492 0.16750 0.22472 Eigenvalues --- 0.24645 0.25874 0.27384 0.29733 0.34145 Eigenvalues --- 0.34689 0.34739 0.34756 0.34784 0.34815 Eigenvalues --- 0.34821 0.34974 0.36938 0.46870 0.62173 Eigenvalues --- 0.998181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84020747D-04. Quartic linear search produced a step of -0.02711. Iteration 1 RMS(Cart)= 0.06883734 RMS(Int)= 0.00426696 Iteration 2 RMS(Cart)= 0.00442593 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 0.00044 0.00007 -0.00374 -0.00367 2.84115 R2 2.04284 0.00000 -0.00003 0.00034 0.00031 2.04315 R3 2.04234 0.00005 0.00003 -0.00148 -0.00145 2.04089 R4 2.05007 0.00033 0.00003 -0.00011 -0.00008 2.04999 R5 2.86810 -0.00246 -0.00031 -0.00168 -0.00199 2.86611 R6 2.68913 0.00105 0.00011 -0.00171 -0.00160 2.68753 R7 2.04303 0.00016 -0.00002 0.00029 0.00026 2.04329 R8 2.04339 0.00007 0.00005 -0.00153 -0.00149 2.04191 R9 2.05021 0.00012 0.00003 -0.00077 -0.00074 2.04947 R10 2.04827 0.00014 0.00001 -0.00048 -0.00047 2.04780 R11 2.04761 0.00035 0.00003 -0.00028 -0.00024 2.04737 R12 2.50080 0.00097 0.00002 0.00024 0.00026 2.50106 R13 2.24730 -0.00048 -0.00002 -0.00156 -0.00158 2.24573 A1 1.94246 0.00009 0.00019 -0.00401 -0.00382 1.93864 A2 1.90509 0.00039 0.00004 0.00096 0.00100 1.90608 A3 1.89379 0.00031 -0.00004 0.00194 0.00189 1.89568 A4 1.93193 -0.00009 -0.00002 0.00203 0.00200 1.93393 A5 1.89621 -0.00047 0.00006 -0.00615 -0.00610 1.89012 A6 1.89332 -0.00024 -0.00024 0.00547 0.00522 1.89854 A7 1.87830 -0.00100 -0.00011 -0.00113 -0.00124 1.87705 A8 1.95021 -0.00008 0.00002 -0.00010 -0.00008 1.95013 A9 1.95229 -0.00023 -0.00012 0.00046 0.00035 1.95264 A10 1.89809 0.00072 0.00015 0.00041 0.00056 1.89865 A11 1.90090 0.00060 0.00001 0.00093 0.00093 1.90183 A12 1.88304 0.00005 0.00006 -0.00053 -0.00046 1.88258 A13 1.91829 -0.00019 -0.00005 -0.00012 -0.00017 1.91812 A14 1.93180 0.00013 0.00003 0.00015 0.00018 1.93198 A15 1.93501 -0.00022 -0.00004 0.00129 0.00125 1.93626 A16 1.89279 0.00007 0.00003 -0.00042 -0.00040 1.89239 A17 1.89313 0.00015 0.00002 -0.00055 -0.00053 1.89261 A18 1.89178 0.00008 0.00002 -0.00041 -0.00039 1.89139 A19 1.95509 0.00010 0.00016 -0.00580 -0.00566 1.94943 A20 2.17103 0.00002 -0.00009 0.00149 0.00138 2.17242 A21 2.15676 -0.00011 -0.00007 0.00403 0.00394 2.16069 A22 2.04751 0.00082 0.00008 -0.00031 -0.00023 2.04728 D1 -0.51617 -0.00001 0.00231 -0.14790 -0.14559 -0.66176 D2 2.65098 -0.00003 0.00244 -0.13621 -0.13377 2.51721 D3 -2.65364 -0.00023 0.00218 -0.14846 -0.14627 -2.79991 D4 0.51352 -0.00024 0.00232 -0.13677 -0.13445 0.37906 D5 1.56936 -0.00034 0.00247 -0.15667 -0.15419 1.41517 D6 -1.54667 -0.00035 0.00260 -0.14498 -0.14238 -1.68904 D7 3.13938 0.00012 -0.00087 -0.02294 -0.02380 3.11558 D8 1.04902 0.00008 -0.00089 -0.02243 -0.02332 1.02570 D9 -1.05098 0.00004 -0.00090 -0.02287 -0.02377 -1.07475 D10 1.05677 -0.00008 -0.00099 -0.02266 -0.02365 1.03312 D11 -1.03359 -0.00012 -0.00101 -0.02216 -0.02317 -1.05676 D12 -3.13358 -0.00016 -0.00102 -0.02260 -0.02363 3.12598 D13 -1.05653 0.00008 -0.00100 -0.02224 -0.02324 -1.07977 D14 3.13630 0.00004 -0.00102 -0.02174 -0.02276 3.11354 D15 1.03630 0.00000 -0.00103 -0.02218 -0.02322 1.01309 D16 -3.11745 -0.00012 0.00102 -0.02139 -0.02036 -3.13781 D17 -1.00190 -0.00039 0.00106 -0.02194 -0.02087 -1.02277 D18 1.04606 0.00041 0.00123 -0.02182 -0.02059 1.02547 D19 3.13794 0.00076 0.00118 0.00751 0.00869 -3.13655 D20 -0.02897 0.00078 0.00105 -0.00411 -0.00307 -0.03204 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.281173 0.001800 NO RMS Displacement 0.068900 0.001200 NO Predicted change in Energy=-1.044876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.848878 -16.490245 12.102444 2 6 0 29.494384 -18.106955 14.071170 3 6 0 29.470702 -19.567803 14.478213 4 6 0 28.137700 -16.621544 12.865422 5 8 0 28.311832 -17.850867 13.323786 6 8 0 28.892146 -15.726528 13.070417 7 1 0 26.651176 -17.377796 11.517517 8 1 0 26.898121 -15.616667 11.469342 9 1 0 26.038101 -16.362235 12.811710 10 1 0 30.352475 -17.876909 13.454819 11 1 0 29.516814 -17.450276 14.928968 12 1 0 30.371741 -19.811844 15.030287 13 1 0 29.419979 -20.207805 13.605217 14 1 0 28.614952 -19.780526 15.107688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.672647 0.000000 3 C 4.689307 1.516682 0.000000 4 C 1.503474 2.345393 3.613646 0.000000 5 O 2.341624 1.422179 2.371403 1.323501 0.000000 6 O 2.386457 2.651534 4.131829 1.188388 2.216704 7 H 1.081190 3.890585 4.638058 2.144415 2.498836 8 H 1.079992 4.439778 5.593117 2.120229 3.229426 9 H 1.084806 4.071386 4.983538 2.116233 2.765520 10 H 4.003367 1.081263 2.164252 2.613152 2.045012 11 H 4.003596 1.080532 2.165463 2.616673 2.046721 12 H 5.658255 2.143900 1.084534 4.455962 3.316746 13 H 4.763311 2.153188 1.083650 3.879794 2.619608 14 H 4.793376 2.156064 1.083419 3.903165 2.645330 6 7 8 9 10 6 O 0.000000 7 H 3.187495 0.000000 8 H 2.559618 1.779010 0.000000 9 H 2.935408 1.755609 1.759959 0.000000 10 H 2.627635 4.207359 4.580762 4.617537 0.000000 11 H 2.610695 4.455910 4.710487 4.215217 1.747416 12 H 4.766561 5.666282 6.507372 5.966768 2.495285 13 H 4.543837 4.475903 5.656878 5.182196 2.515004 14 H 4.545570 4.745404 5.789887 4.857611 3.061817 11 12 13 14 11 H 0.000000 12 H 2.513597 0.000000 13 H 3.060336 1.758824 0.000000 14 H 2.505067 1.758773 1.757286 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.114824 -0.889821 -0.002186 2 6 0 1.301448 0.458296 -0.004205 3 6 0 2.549228 -0.403844 0.004865 4 6 0 -1.022693 0.143409 -0.013276 5 8 0 0.177855 -0.413556 -0.001840 6 8 0 -1.207084 1.317239 0.006395 7 1 0 -1.848368 -1.743740 -0.609471 8 1 0 -3.032305 -0.440897 -0.353011 9 1 0 -2.259936 -1.229344 1.017849 10 1 0 1.254101 1.084884 -0.884134 11 1 0 1.249465 1.100515 0.863206 12 1 0 3.432514 0.224832 -0.023161 13 1 0 2.567952 -1.059491 -0.857732 14 1 0 2.591460 -1.014465 0.898821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6382548 2.1121863 1.7518177 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.7368228168 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876323828 A.U. after 12 cycles Convg = 0.5447D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077633 0.000920180 -0.000798946 2 6 0.000589287 -0.001591780 0.000814780 3 6 0.000165166 0.001681516 -0.000723069 4 6 -0.002598847 0.001175869 0.001530985 5 8 0.000455674 -0.000876119 -0.000811233 6 8 0.001894942 -0.000447230 -0.000618578 7 1 -0.000259215 -0.000192954 -0.000253098 8 1 -0.000430302 0.000131516 -0.000364251 9 1 -0.000469882 -0.000514038 0.000123891 10 1 0.000427275 -0.000284063 0.000118002 11 1 0.000218435 -0.000010005 0.000756903 12 1 0.000336074 0.000016310 0.000322783 13 1 0.000084619 -0.000142573 -0.000283104 14 1 -0.000490859 0.000133371 0.000184935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598847 RMS 0.000805055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001767430 RMS 0.000643913 Search for a local minimum. Step number 14 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 1.43D+00 RLast= 3.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00300 0.01145 0.02673 0.05179 Eigenvalues --- 0.05490 0.05627 0.05679 0.06142 0.07151 Eigenvalues --- 0.07288 0.12021 0.13619 0.15788 0.16013 Eigenvalues --- 0.16028 0.16266 0.16474 0.17128 0.22519 Eigenvalues --- 0.24632 0.25909 0.27773 0.30921 0.34243 Eigenvalues --- 0.34706 0.34755 0.34780 0.34796 0.34820 Eigenvalues --- 0.34929 0.35057 0.37606 0.53436 0.65995 Eigenvalues --- 1.022471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80008497D-04. Quartic linear search produced a step of 0.74713. Iteration 1 RMS(Cart)= 0.09485298 RMS(Int)= 0.01783740 Iteration 2 RMS(Cart)= 0.02152886 RMS(Int)= 0.00044453 Iteration 3 RMS(Cart)= 0.00047227 RMS(Int)= 0.00001726 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 0.00161 -0.00275 0.00066 -0.00209 2.83907 R2 2.04315 0.00034 0.00023 0.00190 0.00213 2.04529 R3 2.04089 0.00030 -0.00108 -0.00085 -0.00194 2.03895 R4 2.04999 0.00037 -0.00006 0.00037 0.00031 2.05030 R5 2.86611 -0.00176 -0.00149 0.00057 -0.00092 2.86519 R6 2.68753 0.00177 -0.00119 0.00040 -0.00079 2.68674 R7 2.04329 0.00021 0.00020 0.00065 0.00085 2.04414 R8 2.04191 0.00060 -0.00111 0.00033 -0.00078 2.04113 R9 2.04947 0.00044 -0.00055 0.00041 -0.00014 2.04934 R10 2.04780 0.00031 -0.00035 0.00027 -0.00008 2.04772 R11 2.04737 0.00047 -0.00018 0.00027 0.00008 2.04745 R12 2.50106 0.00136 0.00019 0.00131 0.00150 2.50256 R13 2.24573 0.00076 -0.00118 0.00001 -0.00117 2.24456 A1 1.93864 0.00005 -0.00285 -0.00719 -0.01006 1.92858 A2 1.90608 0.00075 0.00074 0.00297 0.00367 1.90976 A3 1.89568 0.00011 0.00141 0.00369 0.00504 1.90072 A4 1.93393 -0.00038 0.00150 -0.00100 0.00050 1.93442 A5 1.89012 -0.00042 -0.00456 -0.00784 -0.01243 1.87769 A6 1.89854 -0.00011 0.00390 0.00977 0.01359 1.91212 A7 1.87705 -0.00048 -0.00093 0.00095 0.00002 1.87707 A8 1.95013 -0.00024 -0.00006 -0.00103 -0.00109 1.94904 A9 1.95264 -0.00031 0.00026 0.00039 0.00065 1.95329 A10 1.89865 0.00056 0.00042 -0.00118 -0.00077 1.89789 A11 1.90183 0.00038 0.00070 0.00082 0.00152 1.90335 A12 1.88258 0.00013 -0.00035 0.00004 -0.00030 1.88227 A13 1.91812 -0.00006 -0.00013 0.00091 0.00078 1.91890 A14 1.93198 0.00002 0.00013 0.00074 0.00087 1.93285 A15 1.93626 -0.00035 0.00093 -0.00156 -0.00063 1.93563 A16 1.89239 0.00007 -0.00030 -0.00001 -0.00031 1.89209 A17 1.89261 0.00017 -0.00039 -0.00007 -0.00047 1.89214 A18 1.89139 0.00016 -0.00029 0.00000 -0.00028 1.89111 A19 1.94943 0.00083 -0.00423 -0.00328 -0.00753 1.94191 A20 2.17242 0.00082 0.00103 0.00633 0.00735 2.17976 A21 2.16069 -0.00162 0.00294 -0.00263 0.00029 2.16099 A22 2.04728 0.00105 -0.00017 0.00060 0.00043 2.04771 D1 -0.66176 0.00040 -0.10877 -0.12930 -0.23809 -0.89985 D2 2.51721 -0.00042 -0.09995 -0.14152 -0.24148 2.27573 D3 -2.79991 0.00034 -0.10928 -0.12533 -0.23458 -3.03449 D4 0.37906 -0.00049 -0.10045 -0.13755 -0.23798 0.14109 D5 1.41517 -0.00002 -0.11520 -0.14092 -0.25614 1.15903 D6 -1.68904 -0.00084 -0.10637 -0.15314 -0.25953 -1.94858 D7 3.11558 0.00020 -0.01778 0.02216 0.00438 3.11995 D8 1.02570 0.00013 -0.01742 0.02112 0.00370 1.02940 D9 -1.07475 0.00015 -0.01776 0.02166 0.00390 -1.07085 D10 1.03312 -0.00005 -0.01767 0.02361 0.00594 1.03906 D11 -1.05676 -0.00012 -0.01731 0.02258 0.00527 -1.05149 D12 3.12598 -0.00010 -0.01765 0.02311 0.00546 3.13144 D13 -1.07977 0.00017 -0.01737 0.02401 0.00664 -1.07313 D14 3.11354 0.00010 -0.01700 0.02297 0.00597 3.11951 D15 1.01309 0.00012 -0.01735 0.02351 0.00616 1.01925 D16 -3.13781 -0.00003 -0.01521 -0.02319 -0.03840 3.10698 D17 -1.02277 -0.00027 -0.01559 -0.02454 -0.04013 -1.06290 D18 1.02547 0.00041 -0.01538 -0.02470 -0.04008 0.98539 D19 -3.13655 0.00027 0.00650 -0.00118 0.00533 -3.13122 D20 -0.03204 0.00115 -0.00229 0.01117 0.00886 -0.02318 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.466531 0.001800 NO RMS Displacement 0.113009 0.001200 NO Predicted change in Energy=-1.944153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.851045 -16.487991 12.107398 2 6 0 29.506971 -18.112026 14.046575 3 6 0 29.447069 -19.554726 14.509045 4 6 0 28.151954 -16.618805 12.847423 5 8 0 28.319067 -17.847857 13.311388 6 8 0 28.921368 -15.732714 13.030832 7 1 0 26.759315 -17.266846 11.361485 8 1 0 26.794108 -15.511622 11.651736 9 1 0 26.033242 -16.609112 12.810026 10 1 0 30.359566 -17.933169 13.405334 11 1 0 29.567671 -17.424531 14.877433 12 1 0 30.348364 -19.805024 15.057748 13 1 0 29.364301 -20.226032 13.662462 14 1 0 28.594959 -19.717543 15.158116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.667675 0.000000 3 C 4.681037 1.516196 0.000000 4 C 1.502369 2.346007 3.613578 0.000000 5 O 2.335361 1.421760 2.370691 1.324296 0.000000 6 O 2.389437 2.652507 4.131496 1.187769 2.217050 7 H 1.082319 3.933657 4.729224 2.137151 2.563693 8 H 1.078965 4.456117 5.616859 2.121147 3.246219 9 H 1.084969 3.981784 4.818457 2.119065 2.647801 10 H 4.010348 1.081710 2.163394 2.629138 2.044441 11 H 3.991272 1.080120 2.165176 2.602765 2.047123 12 H 5.651417 2.143981 1.084462 4.456652 3.316373 13 H 4.765252 2.153351 1.083607 3.891807 2.621352 14 H 4.772643 2.155220 1.083464 3.890724 2.642394 6 7 8 9 10 6 O 0.000000 7 H 3.132851 0.000000 8 H 2.544802 1.779401 0.000000 9 H 3.026236 1.748733 1.767778 0.000000 10 H 2.655310 4.193222 4.653115 4.563398 0.000000 11 H 2.586482 4.502623 4.664438 4.175077 1.747251 12 H 4.767434 5.743343 6.531995 5.821202 2.496886 13 H 4.559063 4.564782 5.733635 4.990462 2.512745 14 H 4.528880 4.877491 5.764333 4.662431 3.061057 11 12 13 14 11 H 0.000000 12 H 2.511722 0.000000 13 H 3.060380 1.758537 0.000000 14 H 2.506563 1.758453 1.757108 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.109292 -0.893138 0.002683 2 6 0 1.300027 0.458847 -0.020172 3 6 0 2.546085 -0.404006 0.020739 4 6 0 -1.025119 0.146801 -0.011761 5 8 0 0.175744 -0.411435 -0.019325 6 8 0 -1.208534 1.319967 0.017133 7 1 0 -1.953338 -1.614296 -0.789166 8 1 0 -3.069466 -0.411846 -0.100226 9 1 0 -2.070498 -1.428286 0.945694 10 1 0 1.266134 1.069532 -0.912367 11 1 0 1.237156 1.116948 0.834000 12 1 0 3.430873 0.222692 -0.000662 13 1 0 2.578858 -1.071546 -0.832209 14 1 0 2.572396 -1.002480 0.923529 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5996991 2.1179198 1.7543617 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.8110688662 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876504133 A.U. after 13 cycles Convg = 0.9111D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053570 0.000418569 0.000348349 2 6 0.001152504 -0.001677648 0.000146298 3 6 0.000101912 0.001318224 -0.000604598 4 6 -0.003156525 0.000510396 0.002113049 5 8 0.000535354 -0.000772878 -0.000588808 6 8 0.002254901 0.000011609 -0.000785972 7 1 0.000165042 0.000073698 -0.000758063 8 1 -0.000390221 0.000211792 -0.000981139 9 1 -0.000060006 -0.000013593 -0.000255396 10 1 0.000379348 -0.000242927 0.000288376 11 1 0.000069677 0.000087278 0.000917634 12 1 0.000434228 0.000055817 0.000302173 13 1 0.000042526 -0.000134071 -0.000335806 14 1 -0.000475169 0.000153735 0.000193901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156525 RMS 0.000886215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002030251 RMS 0.000744023 Search for a local minimum. Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 9.27D-01 RLast= 6.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00286 0.01153 0.02466 0.05162 Eigenvalues --- 0.05489 0.05608 0.05663 0.06180 0.06935 Eigenvalues --- 0.07503 0.11966 0.13621 0.15783 0.16018 Eigenvalues --- 0.16056 0.16238 0.16438 0.17079 0.22488 Eigenvalues --- 0.24751 0.25923 0.27794 0.30696 0.34163 Eigenvalues --- 0.34708 0.34759 0.34781 0.34804 0.34885 Eigenvalues --- 0.34926 0.35146 0.37220 0.48926 0.60589 Eigenvalues --- 1.013741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28216854D-04. Quartic linear search produced a step of 0.14005. Iteration 1 RMS(Cart)= 0.02452911 RMS(Int)= 0.00051482 Iteration 2 RMS(Cart)= 0.00053534 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83907 0.00203 -0.00029 0.00248 0.00219 2.84126 R2 2.04529 0.00046 0.00030 0.00118 0.00148 2.04677 R3 2.03895 0.00063 -0.00027 0.00081 0.00053 2.03948 R4 2.05030 -0.00012 0.00004 -0.00066 -0.00062 2.04968 R5 2.86519 -0.00147 -0.00013 -0.00340 -0.00353 2.86167 R6 2.68674 0.00198 -0.00011 0.00250 0.00239 2.68913 R7 2.04414 0.00009 0.00012 0.00003 0.00015 2.04428 R8 2.04113 0.00077 -0.00011 0.00097 0.00086 2.04199 R9 2.04934 0.00050 -0.00002 0.00065 0.00063 2.04997 R10 2.04772 0.00034 -0.00001 0.00047 0.00046 2.04818 R11 2.04745 0.00047 0.00001 0.00077 0.00078 2.04823 R12 2.50256 0.00152 0.00021 0.00167 0.00188 2.50443 R13 2.24456 0.00135 -0.00016 0.00034 0.00018 2.24474 A1 1.92858 -0.00023 -0.00141 -0.00510 -0.00651 1.92207 A2 1.90976 0.00084 0.00051 0.00136 0.00184 1.91160 A3 1.90072 0.00037 0.00071 0.00714 0.00783 1.90855 A4 1.93442 -0.00079 0.00007 -0.00660 -0.00655 1.92788 A5 1.87769 0.00003 -0.00174 0.00030 -0.00144 1.87625 A6 1.91212 -0.00021 0.00190 0.00319 0.00504 1.91716 A7 1.87707 -0.00042 0.00000 -0.00174 -0.00174 1.87534 A8 1.94904 -0.00025 -0.00015 -0.00012 -0.00027 1.94876 A9 1.95329 -0.00032 0.00009 -0.00225 -0.00216 1.95113 A10 1.89789 0.00061 -0.00011 0.00374 0.00363 1.90152 A11 1.90335 0.00027 0.00021 0.00012 0.00033 1.90368 A12 1.88227 0.00015 -0.00004 0.00044 0.00040 1.88267 A13 1.91890 -0.00015 0.00011 -0.00062 -0.00051 1.91839 A14 1.93285 -0.00005 0.00012 0.00108 0.00120 1.93406 A15 1.93563 -0.00031 -0.00009 -0.00128 -0.00137 1.93425 A16 1.89209 0.00013 -0.00004 0.00033 0.00028 1.89237 A17 1.89214 0.00021 -0.00007 0.00020 0.00013 1.89227 A18 1.89111 0.00018 -0.00004 0.00033 0.00029 1.89139 A19 1.94191 0.00148 -0.00105 0.00185 0.00074 1.94264 A20 2.17976 0.00034 0.00103 0.00059 0.00155 2.18131 A21 2.16099 -0.00178 0.00004 -0.00182 -0.00184 2.15914 A22 2.04771 0.00115 0.00006 0.00211 0.00217 2.04988 D1 -0.89985 0.00040 -0.03334 -0.02255 -0.05588 -0.95573 D2 2.27573 -0.00095 -0.03382 -0.04240 -0.07622 2.19951 D3 -3.03449 0.00099 -0.03285 -0.01187 -0.04470 -3.07919 D4 0.14109 -0.00036 -0.03333 -0.03172 -0.06504 0.07605 D5 1.15903 0.00052 -0.03587 -0.02086 -0.05674 1.10229 D6 -1.94858 -0.00083 -0.03635 -0.04071 -0.07708 -2.02566 D7 3.11995 0.00023 0.00061 0.01523 0.01585 3.13580 D8 1.02940 0.00019 0.00052 0.01454 0.01506 1.04446 D9 -1.07085 0.00020 0.00055 0.01426 0.01480 -1.05605 D10 1.03906 -0.00011 0.00083 0.01183 0.01266 1.05172 D11 -1.05149 -0.00015 0.00074 0.01113 0.01187 -1.03962 D12 3.13144 -0.00014 0.00076 0.01085 0.01162 -3.14013 D13 -1.07313 0.00010 0.00093 0.01293 0.01386 -1.05927 D14 3.11951 0.00006 0.00084 0.01223 0.01307 3.13258 D15 1.01925 0.00007 0.00086 0.01196 0.01282 1.03207 D16 3.10698 0.00007 -0.00538 0.00063 -0.00475 3.10223 D17 -1.06290 -0.00012 -0.00562 0.00161 -0.00401 -1.06691 D18 0.98539 0.00056 -0.00561 0.00432 -0.00129 0.98410 D19 -3.13122 -0.00029 0.00075 0.00154 0.00230 -3.12892 D20 -0.02318 0.00109 0.00124 0.02119 0.02241 -0.00076 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.091157 0.001800 NO RMS Displacement 0.024523 0.001200 NO Predicted change in Energy=-7.106087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.846310 -16.485440 12.113360 2 6 0 29.511768 -18.113916 14.043721 3 6 0 29.443337 -19.551758 14.513957 4 6 0 28.153027 -16.618174 12.845116 5 8 0 28.320402 -17.846876 13.312736 6 8 0 28.936820 -15.739858 13.004020 7 1 0 26.777560 -17.234870 11.334427 8 1 0 26.767872 -15.494989 11.691897 9 1 0 26.028259 -16.657351 12.804511 10 1 0 30.364394 -17.944635 13.399797 11 1 0 29.579831 -17.423682 14.872325 12 1 0 30.338842 -19.800604 15.073356 13 1 0 29.366403 -20.229240 13.671442 14 1 0 28.584174 -19.706607 15.156336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.671906 0.000000 3 C 4.680782 1.514329 0.000000 4 C 1.503528 2.349484 3.613287 0.000000 5 O 2.337725 1.423026 2.368657 1.325289 0.000000 6 O 2.391527 2.654749 4.131228 1.187864 2.216935 7 H 1.083102 3.948277 4.752236 2.134106 2.582367 8 H 1.079248 4.463051 5.619565 2.123703 3.250976 9 H 1.084643 3.973922 4.791926 2.125517 2.631954 10 H 4.020085 1.081787 2.161607 2.637672 2.048179 11 H 3.995538 1.080574 2.162352 2.606566 2.048798 12 H 5.652404 2.142222 1.084795 4.457656 3.315257 13 H 4.774361 2.152746 1.083851 3.898062 2.626489 14 H 4.759810 2.152907 1.083877 3.881500 2.631927 6 7 8 9 10 6 O 0.000000 7 H 3.112075 0.000000 8 H 2.546755 1.776251 0.000000 9 H 3.056358 1.748178 1.770882 0.000000 10 H 2.656246 4.199393 4.674682 4.562185 0.000000 11 H 2.596014 4.517200 4.662841 4.180524 1.747932 12 H 4.768382 5.765875 6.536391 5.797311 2.499214 13 H 4.559006 4.596737 5.751877 4.965195 2.507827 14 H 4.526801 4.896972 5.747958 4.621877 3.059275 11 12 13 14 11 H 0.000000 12 H 2.503251 0.000000 13 H 3.059220 1.759185 0.000000 14 H 2.506740 1.759142 1.757822 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.110795 -0.893496 0.004263 2 6 0 1.302655 0.459580 -0.016833 3 6 0 2.544536 -0.406248 0.018785 4 6 0 -1.025984 0.147506 -0.005549 5 8 0 0.176232 -0.409988 -0.021968 6 8 0 -1.208213 1.321150 0.013748 7 1 0 -1.983548 -1.572243 -0.830135 8 1 0 -3.074655 -0.410553 -0.045898 9 1 0 -2.039104 -1.478726 0.914656 10 1 0 1.272746 1.078426 -0.903625 11 1 0 1.242483 1.110277 0.843755 12 1 0 3.431038 0.218967 0.017886 13 1 0 2.584341 -1.058302 -0.846070 14 1 0 2.560069 -1.021193 0.911193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5863108 2.1170960 1.7532231 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.7168424031 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876596398 A.U. after 11 cycles Convg = 0.8985D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761461 -0.000010278 0.000241868 2 6 0.000592397 -0.000636046 -0.000174876 3 6 0.000040507 0.000192226 -0.000071101 4 6 -0.001412003 -0.000415509 0.000474038 5 8 0.000249137 0.000054550 0.000015282 6 8 0.001218823 0.000206950 -0.000078207 7 1 0.000191540 0.000087223 -0.000425444 8 1 -0.000248599 0.000198124 -0.000453472 9 1 0.000096825 0.000149749 -0.000113449 10 1 -0.000002942 0.000003129 0.000055021 11 1 -0.000042890 0.000165882 0.000498836 12 1 0.000256684 -0.000019159 0.000145057 13 1 -0.000002231 -0.000048493 -0.000176555 14 1 -0.000175787 0.000071651 0.000063004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412003 RMS 0.000392724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001077886 RMS 0.000346133 Search for a local minimum. Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 1.30D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00291 0.01104 0.02490 0.05014 Eigenvalues --- 0.05484 0.05502 0.05637 0.05727 0.06896 Eigenvalues --- 0.07410 0.12015 0.13626 0.15768 0.15833 Eigenvalues --- 0.16020 0.16248 0.16387 0.16929 0.22576 Eigenvalues --- 0.24679 0.25902 0.27822 0.31378 0.33618 Eigenvalues --- 0.34646 0.34714 0.34763 0.34781 0.34807 Eigenvalues --- 0.34926 0.35011 0.36227 0.43323 0.59473 Eigenvalues --- 0.997151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93321200D-05. Quartic linear search produced a step of 0.56483. Iteration 1 RMS(Cart)= 0.02037284 RMS(Int)= 0.00036810 Iteration 2 RMS(Cart)= 0.00038247 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84126 0.00103 0.00124 0.00154 0.00278 2.84403 R2 2.04677 0.00023 0.00084 0.00051 0.00134 2.04811 R3 2.03948 0.00038 0.00030 0.00068 0.00098 2.04047 R4 2.04968 -0.00017 -0.00035 -0.00066 -0.00101 2.04867 R5 2.86167 -0.00020 -0.00199 0.00123 -0.00076 2.86091 R6 2.68913 0.00078 0.00135 0.00032 0.00168 2.69080 R7 2.04428 -0.00003 0.00008 -0.00025 -0.00017 2.04411 R8 2.04199 0.00049 0.00048 0.00096 0.00145 2.04344 R9 2.04997 0.00029 0.00036 0.00053 0.00088 2.05085 R10 2.04818 0.00017 0.00026 0.00022 0.00048 2.04866 R11 2.04823 0.00017 0.00044 0.00011 0.00055 2.04878 R12 2.50443 0.00044 0.00106 0.00001 0.00107 2.50551 R13 2.24474 0.00095 0.00010 0.00078 0.00089 2.24562 A1 1.92207 -0.00018 -0.00368 -0.00180 -0.00548 1.91659 A2 1.91160 0.00044 0.00104 0.00110 0.00211 1.91370 A3 1.90855 0.00009 0.00442 0.00068 0.00508 1.91363 A4 1.92788 -0.00037 -0.00370 -0.00199 -0.00571 1.92217 A5 1.87625 0.00017 -0.00081 0.00221 0.00141 1.87765 A6 1.91716 -0.00016 0.00285 -0.00016 0.00265 1.91981 A7 1.87534 0.00009 -0.00098 0.00113 0.00015 1.87549 A8 1.94876 -0.00006 -0.00016 0.00068 0.00053 1.94929 A9 1.95113 -0.00013 -0.00122 0.00028 -0.00094 1.95020 A10 1.90152 0.00003 0.00205 -0.00200 0.00005 1.90157 A11 1.90368 0.00000 0.00019 -0.00078 -0.00059 1.90308 A12 1.88267 0.00008 0.00022 0.00056 0.00079 1.88345 A13 1.91839 -0.00003 -0.00029 0.00001 -0.00027 1.91811 A14 1.93406 -0.00007 0.00068 -0.00091 -0.00023 1.93382 A15 1.93425 -0.00013 -0.00077 0.00014 -0.00063 1.93362 A16 1.89237 0.00006 0.00016 0.00020 0.00036 1.89273 A17 1.89227 0.00009 0.00007 0.00047 0.00055 1.89282 A18 1.89139 0.00009 0.00016 0.00011 0.00027 1.89167 A19 1.94264 0.00091 0.00042 0.00192 0.00228 1.94492 A20 2.18131 0.00018 0.00088 0.00034 0.00116 2.18247 A21 2.15914 -0.00108 -0.00104 -0.00226 -0.00335 2.15579 A22 2.04988 0.00024 0.00122 -0.00074 0.00049 2.05037 D1 -0.95573 0.00005 -0.03156 -0.02443 -0.05597 -1.01170 D2 2.19951 -0.00040 -0.04305 -0.02456 -0.06760 2.13191 D3 -3.07919 0.00034 -0.02525 -0.02151 -0.04674 -3.12592 D4 0.07605 -0.00011 -0.03674 -0.02163 -0.05837 0.01768 D5 1.10229 0.00021 -0.03205 -0.02240 -0.05447 1.04782 D6 -2.02566 -0.00025 -0.04354 -0.02253 -0.06610 -2.09176 D7 3.13580 0.00003 0.00895 -0.00621 0.00274 3.13854 D8 1.04446 0.00002 0.00850 -0.00589 0.00261 1.04707 D9 -1.05605 0.00004 0.00836 -0.00552 0.00284 -1.05321 D10 1.05172 -0.00002 0.00715 -0.00487 0.00228 1.05399 D11 -1.03962 -0.00003 0.00670 -0.00455 0.00215 -1.03747 D12 -3.14013 -0.00001 0.00656 -0.00418 0.00238 -3.13775 D13 -1.05927 0.00001 0.00783 -0.00628 0.00155 -1.05771 D14 3.13258 0.00000 0.00738 -0.00595 0.00143 3.13401 D15 1.03207 0.00002 0.00724 -0.00558 0.00166 1.03373 D16 3.10223 0.00013 -0.00268 0.01208 0.00940 3.11163 D17 -1.06691 0.00012 -0.00227 0.01242 0.01015 -1.05677 D18 0.98410 0.00023 -0.00073 0.01151 0.01078 0.99488 D19 -3.12892 -0.00016 0.00130 -0.00401 -0.00269 -3.13161 D20 -0.00076 0.00030 0.01266 -0.00386 0.00877 0.00801 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.070702 0.001800 NO RMS Displacement 0.020372 0.001200 NO Predicted change in Energy=-2.296822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.843024 -16.482773 12.114937 2 6 0 29.512012 -18.114707 14.045317 3 6 0 29.442524 -19.550864 14.519235 4 6 0 28.153707 -16.620031 12.841773 5 8 0 28.316024 -17.845565 13.320954 6 8 0 28.951816 -15.750477 12.979734 7 1 0 26.793244 -17.204364 11.307795 8 1 0 26.747863 -15.480758 11.724027 9 1 0 26.025461 -16.694765 12.794599 10 1 0 30.360967 -17.948746 13.395853 11 1 0 29.586274 -17.422957 14.873122 12 1 0 30.340183 -19.799982 15.075963 13 1 0 29.360809 -20.230213 13.678351 14 1 0 28.585092 -19.701798 15.165341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676013 0.000000 3 C 4.685215 1.513927 0.000000 4 C 1.504998 2.351079 3.614515 0.000000 5 O 2.341241 1.423912 2.369162 1.325857 0.000000 6 O 2.393979 2.653087 4.129625 1.188332 2.215864 7 H 1.083812 3.964145 4.778923 2.131992 2.604382 8 H 1.079769 4.468400 5.624959 2.126898 3.256013 9 H 1.084107 3.966934 4.775772 2.130079 2.616881 10 H 4.020665 1.081698 2.161552 2.635240 2.048913 11 H 4.002119 1.081340 2.161919 2.612149 2.049722 12 H 5.657002 2.142020 1.085263 4.459190 3.316176 13 H 4.777741 2.152415 1.084102 3.897483 2.627899 14 H 4.764650 2.152323 1.084170 3.883601 2.630544 6 7 8 9 10 6 O 0.000000 7 H 3.093314 0.000000 8 H 2.550874 1.773732 0.000000 9 H 3.080503 1.749219 1.772513 0.000000 10 H 2.644097 4.200326 4.684068 4.553085 0.000000 11 H 2.604735 4.534353 4.663209 4.186873 1.748979 12 H 4.766574 5.789395 6.541860 5.784792 2.500055 13 H 4.552293 4.622520 5.762308 4.940137 2.507033 14 H 4.530375 4.932399 5.747629 4.605907 3.059087 11 12 13 14 11 H 0.000000 12 H 2.501954 0.000000 13 H 3.059248 1.759997 0.000000 14 H 2.506168 1.760106 1.758436 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.114936 -0.891894 0.003899 2 6 0 1.303905 0.458804 -0.010759 3 6 0 2.545174 -0.407611 0.012741 4 6 0 -1.026444 0.147421 -0.001538 5 8 0 0.176196 -0.410544 -0.016638 6 8 0 -1.204666 1.322270 0.008479 7 1 0 -2.015876 -1.532135 -0.864966 8 1 0 -3.079771 -0.407143 0.000277 9 1 0 -2.017459 -1.517097 0.884188 10 1 0 1.269782 1.084433 -0.892515 11 1 0 1.248437 1.102646 0.856239 12 1 0 3.432162 0.217725 0.014792 13 1 0 2.581607 -1.051724 -0.858504 14 1 0 2.562682 -1.030836 0.899706 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5851395 2.1149254 1.7516129 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6171731688 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876622083 A.U. after 11 cycles Convg = 0.9911D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003273 -0.000142979 0.000139490 2 6 0.000228856 0.000086677 -0.000213398 3 6 -0.000018978 -0.000093899 0.000011275 4 6 0.000091474 -0.000323174 0.000021118 5 8 -0.000408965 0.000244035 0.000129913 6 8 -0.000036039 0.000137927 -0.000073991 7 1 0.000064073 0.000059823 -0.000046791 8 1 0.000065645 -0.000019878 -0.000012095 9 1 0.000051138 0.000042419 -0.000021775 10 1 -0.000018605 0.000030755 0.000105749 11 1 -0.000023227 -0.000058363 0.000005854 12 1 -0.000046101 0.000022212 -0.000024552 13 1 0.000010898 0.000006555 0.000012530 14 1 0.000043105 0.000007889 -0.000033327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408965 RMS 0.000117515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257939 RMS 0.000073713 Search for a local minimum. Step number 17 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.12D+00 RLast= 1.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00291 0.00920 0.02609 0.04953 Eigenvalues --- 0.05354 0.05498 0.05630 0.05747 0.06867 Eigenvalues --- 0.07384 0.12017 0.13637 0.15781 0.15945 Eigenvalues --- 0.16020 0.16248 0.16414 0.16985 0.22619 Eigenvalues --- 0.24619 0.25928 0.27826 0.31489 0.34149 Eigenvalues --- 0.34674 0.34722 0.34772 0.34799 0.34813 Eigenvalues --- 0.34923 0.35036 0.37543 0.44984 0.60928 Eigenvalues --- 0.997001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.25575491D-06. Quartic linear search produced a step of 0.12506. Iteration 1 RMS(Cart)= 0.00424186 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 -0.00019 0.00035 -0.00056 -0.00021 2.84383 R2 2.04811 -0.00001 0.00017 -0.00003 0.00014 2.04825 R3 2.04047 -0.00002 0.00012 -0.00005 0.00007 2.04054 R4 2.04867 -0.00006 -0.00013 -0.00014 -0.00027 2.04840 R5 2.86091 0.00004 -0.00010 -0.00015 -0.00025 2.86066 R6 2.69080 0.00008 0.00021 0.00035 0.00056 2.69137 R7 2.04411 -0.00007 -0.00002 -0.00021 -0.00024 2.04388 R8 2.04344 -0.00003 0.00018 -0.00007 0.00011 2.04355 R9 2.05085 -0.00006 0.00011 -0.00015 -0.00004 2.05081 R10 2.04866 -0.00001 0.00006 -0.00002 0.00004 2.04870 R11 2.04878 -0.00006 0.00007 -0.00013 -0.00006 2.04872 R12 2.50551 -0.00026 0.00013 -0.00044 -0.00030 2.50520 R13 2.24562 0.00007 0.00011 0.00007 0.00018 2.24580 A1 1.91659 -0.00003 -0.00069 -0.00018 -0.00087 1.91572 A2 1.91370 -0.00009 0.00026 -0.00083 -0.00057 1.91314 A3 1.91363 0.00003 0.00064 0.00066 0.00129 1.91492 A4 1.92217 -0.00001 -0.00071 -0.00059 -0.00130 1.92086 A5 1.87765 0.00007 0.00018 0.00077 0.00095 1.87860 A6 1.91981 0.00003 0.00033 0.00020 0.00053 1.92034 A7 1.87549 -0.00007 0.00002 -0.00046 -0.00044 1.87505 A8 1.94929 -0.00001 0.00007 -0.00020 -0.00014 1.94915 A9 1.95020 0.00002 -0.00012 -0.00028 -0.00039 1.94980 A10 1.90157 0.00007 0.00001 0.00108 0.00109 1.90266 A11 1.90308 0.00001 -0.00007 0.00007 0.00000 1.90308 A12 1.88345 -0.00001 0.00010 -0.00017 -0.00007 1.88339 A13 1.91811 -0.00001 -0.00003 -0.00021 -0.00024 1.91787 A14 1.93382 0.00001 -0.00003 0.00007 0.00004 1.93387 A15 1.93362 0.00000 -0.00008 -0.00003 -0.00011 1.93351 A16 1.89273 0.00000 0.00005 0.00005 0.00009 1.89282 A17 1.89282 0.00000 0.00007 0.00001 0.00008 1.89290 A18 1.89167 0.00000 0.00003 0.00011 0.00015 1.89181 A19 1.94492 -0.00008 0.00029 -0.00019 0.00009 1.94502 A20 2.18247 -0.00012 0.00014 -0.00049 -0.00035 2.18212 A21 2.15579 0.00020 -0.00042 0.00069 0.00027 2.15605 A22 2.05037 -0.00007 0.00006 -0.00021 -0.00015 2.05022 D1 -1.01170 -0.00004 -0.00700 -0.00294 -0.00994 -1.02164 D2 2.13191 -0.00009 -0.00845 -0.00428 -0.01273 2.11918 D3 -3.12592 0.00005 -0.00584 -0.00157 -0.00742 -3.13334 D4 0.01768 0.00000 -0.00730 -0.00291 -0.01021 0.00747 D5 1.04782 0.00004 -0.00681 -0.00172 -0.00853 1.03929 D6 -2.09176 0.00000 -0.00827 -0.00305 -0.01132 -2.10308 D7 3.13854 0.00002 0.00034 0.00115 0.00149 3.14003 D8 1.04707 0.00003 0.00033 0.00118 0.00150 1.04858 D9 -1.05321 0.00002 0.00036 0.00101 0.00137 -1.05184 D10 1.05399 -0.00001 0.00028 0.00023 0.00051 1.05451 D11 -1.03747 -0.00001 0.00027 0.00026 0.00053 -1.03694 D12 -3.13775 -0.00002 0.00030 0.00009 0.00039 -3.13736 D13 -1.05771 0.00000 0.00019 0.00078 0.00097 -1.05674 D14 3.13401 0.00000 0.00018 0.00081 0.00099 3.13500 D15 1.03373 0.00000 0.00021 0.00064 0.00085 1.03458 D16 3.11163 0.00011 0.00118 0.00994 0.01111 3.12275 D17 -1.05677 0.00010 0.00127 0.01005 0.01132 -1.04545 D18 0.99488 0.00013 0.00135 0.01050 0.01185 1.00673 D19 -3.13161 -0.00012 -0.00034 -0.00389 -0.00423 -3.13583 D20 0.00801 -0.00007 0.00110 -0.00258 -0.00149 0.00653 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.017532 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-2.935244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.842767 -16.483003 12.115167 2 6 0 29.510673 -18.113692 14.048249 3 6 0 29.442899 -19.551002 14.518485 4 6 0 28.153663 -16.620528 12.841339 5 8 0 28.312109 -17.843454 13.327979 6 8 0 28.956134 -15.753504 12.970456 7 1 0 26.794478 -17.203070 11.306476 8 1 0 26.748074 -15.480718 11.724729 9 1 0 26.024719 -16.695894 12.793738 10 1 0 30.358223 -17.945712 13.397678 11 1 0 29.586606 -17.424394 14.878024 12 1 0 30.341611 -19.800678 15.073220 13 1 0 29.360469 -20.228268 13.675966 14 1 0 28.586573 -19.704082 15.165495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676095 0.000000 3 C 4.685002 1.513795 0.000000 4 C 1.504888 2.351095 3.614226 0.000000 5 O 2.341091 1.424210 2.368905 1.325697 0.000000 6 O 2.393743 2.653232 4.129689 1.188428 2.215961 7 H 1.083887 3.965384 4.779532 2.131325 2.607638 8 H 1.079807 4.468026 5.624444 2.126421 3.255632 9 H 1.083967 3.966841 4.776018 2.130809 2.614280 10 H 4.017808 1.081573 2.161245 2.631674 2.049853 11 H 4.006026 1.081399 2.161570 2.616794 2.050023 12 H 5.656761 2.141715 1.085243 4.458897 3.315941 13 H 4.775136 2.152345 1.084123 3.894711 2.628210 14 H 4.766624 2.152101 1.084136 3.885540 2.629397 6 7 8 9 10 6 O 0.000000 7 H 3.089147 0.000000 8 H 2.549859 1.773016 0.000000 9 H 3.084238 1.749773 1.772759 0.000000 10 H 2.637073 4.198205 4.680612 4.550389 0.000000 11 H 2.613080 4.538824 4.666734 4.190704 1.748882 12 H 4.766632 5.789480 6.541250 5.785436 2.499723 13 H 4.548049 4.620673 5.759441 4.937937 2.506594 14 H 4.534517 4.935453 5.749413 4.608418 3.058722 11 12 13 14 11 H 0.000000 12 H 2.500972 0.000000 13 H 3.059051 1.760055 0.000000 14 H 2.505930 1.760115 1.758517 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 -2.114852 -0.891847 0.002380 2 6 0 1.304027 0.459028 -0.006530 3 6 0 2.545063 -0.407692 0.007694 4 6 0 -1.026296 0.147252 -0.000262 5 8 0 0.176227 -0.410701 -0.010217 6 8 0 -1.204854 1.322178 0.004963 7 1 0 -2.017866 -1.526442 -0.870943 8 1 0 -3.079378 -0.406385 0.002127 9 1 0 -2.016693 -1.522081 0.878824 10 1 0 1.266414 1.088558 -0.885210 11 1 0 1.253029 1.099118 0.863589 12 1 0 3.432035 0.217631 0.009322 13 1 0 2.577914 -1.047478 -0.866901 14 1 0 2.565914 -1.035182 0.891533 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5861894 2.1149848 1.7516316 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6180005707 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -305.876626235 A.U. after 10 cycles Convg = 0.9442D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017245 0.000039324 0.000016199 2 6 0.000033118 0.000050562 -0.000135576 3 6 -0.000000151 -0.000132834 0.000050095 4 6 0.000258919 -0.000177954 -0.000211537 5 8 -0.000080647 0.000202199 0.000234256 6 8 -0.000143563 0.000011914 0.000051946 7 1 0.000008336 -0.000005728 0.000034138 8 1 0.000021488 -0.000017040 0.000036007 9 1 0.000015055 -0.000017293 -0.000015261 10 1 -0.000076299 0.000078986 -0.000020818 11 1 -0.000052942 -0.000011046 -0.000036877 12 1 -0.000039741 -0.000013905 -0.000011864 13 1 0.000005759 0.000014846 0.000028933 14 1 0.000033422 -0.000022032 -0.000019639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258919 RMS 0.000089882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160942 RMS 0.000056517 Search for a local minimum. Step number 18 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 Trust test= 1.41D+00 RLast= 3.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00289 0.00484 0.02422 0.05184 Eigenvalues --- 0.05498 0.05627 0.05741 0.06308 0.06896 Eigenvalues --- 0.07581 0.12412 0.13795 0.15804 0.15943 Eigenvalues --- 0.16025 0.16284 0.16450 0.17044 0.23025 Eigenvalues --- 0.24619 0.25917 0.27819 0.32560 0.34142 Eigenvalues --- 0.34691 0.34771 0.34779 0.34805 0.34834 Eigenvalues --- 0.34952 0.35043 0.37476 0.46878 0.60039 Eigenvalues --- 1.008681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.62405816D-06. Quartic linear search produced a step of 0.70029. Iteration 1 RMS(Cart)= 0.00539647 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00004521 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84383 -0.00009 -0.00015 0.00018 0.00003 2.84386 R2 2.04825 -0.00002 0.00010 0.00001 0.00010 2.04835 R3 2.04054 -0.00003 0.00005 -0.00002 0.00003 2.04057 R4 2.04840 -0.00002 -0.00019 -0.00004 -0.00023 2.04817 R5 2.86066 0.00016 -0.00017 0.00043 0.00026 2.86092 R6 2.69137 -0.00015 0.00039 -0.00035 0.00004 2.69141 R7 2.04388 -0.00004 -0.00017 -0.00006 -0.00022 2.04365 R8 2.04355 -0.00004 0.00008 -0.00001 0.00006 2.04361 R9 2.05081 -0.00004 -0.00003 -0.00002 -0.00005 2.05076 R10 2.04870 -0.00003 0.00003 -0.00007 -0.00004 2.04865 R11 2.04872 -0.00004 -0.00004 -0.00001 -0.00006 2.04866 R12 2.50520 -0.00014 -0.00021 -0.00004 -0.00025 2.50495 R13 2.24580 -0.00008 0.00013 -0.00005 0.00008 2.24588 A1 1.91572 -0.00002 -0.00061 -0.00039 -0.00100 1.91472 A2 1.91314 -0.00003 -0.00040 0.00041 0.00001 1.91314 A3 1.91492 0.00000 0.00091 0.00002 0.00093 1.91585 A4 1.92086 0.00004 -0.00091 0.00015 -0.00077 1.92009 A5 1.87860 0.00000 0.00066 -0.00049 0.00017 1.87877 A6 1.92034 0.00002 0.00037 0.00029 0.00066 1.92100 A7 1.87505 0.00007 -0.00031 0.00035 0.00004 1.87509 A8 1.94915 0.00005 -0.00009 0.00064 0.00055 1.94970 A9 1.94980 0.00002 -0.00028 0.00025 -0.00003 1.94978 A10 1.90266 -0.00008 0.00076 -0.00087 -0.00011 1.90255 A11 1.90308 -0.00006 0.00000 -0.00062 -0.00063 1.90245 A12 1.88339 -0.00001 -0.00005 0.00019 0.00014 1.88352 A13 1.91787 0.00003 -0.00017 0.00020 0.00003 1.91790 A14 1.93387 0.00000 0.00003 -0.00019 -0.00016 1.93371 A15 1.93351 0.00003 -0.00008 0.00026 0.00019 1.93370 A16 1.89282 -0.00002 0.00006 -0.00008 -0.00002 1.89281 A17 1.89290 -0.00003 0.00006 -0.00010 -0.00004 1.89286 A18 1.89181 -0.00002 0.00010 -0.00010 0.00000 1.89181 A19 1.94502 -0.00004 0.00006 0.00013 0.00019 1.94521 A20 2.18212 -0.00005 -0.00025 -0.00006 -0.00031 2.18180 A21 2.15605 0.00010 0.00019 -0.00006 0.00012 2.15617 A22 2.05022 -0.00006 -0.00010 0.00007 -0.00003 2.05018 D1 -1.02164 -0.00003 -0.00696 -0.00737 -0.01433 -1.03597 D2 2.11918 0.00004 -0.00892 -0.00604 -0.01495 2.10422 D3 -3.13334 -0.00004 -0.00519 -0.00756 -0.01276 3.13709 D4 0.00747 0.00003 -0.00715 -0.00623 -0.01338 -0.00591 D5 1.03929 -0.00005 -0.00597 -0.00819 -0.01417 1.02512 D6 -2.10308 0.00003 -0.00793 -0.00686 -0.01479 -2.11787 D7 3.14003 -0.00001 0.00104 0.00010 0.00114 3.14117 D8 1.04858 0.00000 0.00105 0.00019 0.00124 1.04982 D9 -1.05184 0.00000 0.00096 0.00026 0.00122 -1.05062 D10 1.05451 0.00002 0.00036 0.00057 0.00093 1.05543 D11 -1.03694 0.00002 0.00037 0.00066 0.00103 -1.03591 D12 -3.13736 0.00003 0.00027 0.00074 0.00101 -3.13635 D13 -1.05674 -0.00002 0.00068 -0.00030 0.00038 -1.05636 D14 3.13500 -0.00001 0.00069 -0.00021 0.00048 3.13548 D15 1.03458 -0.00001 0.00060 -0.00013 0.00046 1.03505 D16 3.12275 0.00006 0.00778 0.00669 0.01447 3.13722 D17 -1.04545 0.00012 0.00792 0.00716 0.01509 -1.03036 D18 1.00673 0.00003 0.00830 0.00654 0.01484 1.02157 D19 -3.13583 -0.00004 -0.00296 -0.00207 -0.00503 -3.14087 D20 0.00653 -0.00011 -0.00104 -0.00338 -0.00443 0.00210 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.020613 0.001800 NO RMS Displacement 0.005395 0.001200 NO Predicted change in Energy=-2.156064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.842878 -16.482980 12.114936 2 6 0 29.508791 -18.112509 14.051834 3 6 0 29.443297 -19.551346 14.518150 4 6 0 28.154351 -16.621212 12.839966 5 8 0 28.307442 -17.840562 13.336820 6 8 0 28.961681 -15.757280 12.959548 7 1 0 26.796372 -17.200340 11.303664 8 1 0 26.747057 -15.479768 11.727116 9 1 0 26.024922 -16.699521 12.792268 10 1 0 30.353712 -17.941707 13.398782 11 1 0 29.586814 -17.425568 14.883413 12 1 0 30.343626 -19.801982 15.069769 13 1 0 29.359226 -20.226105 13.673811 14 1 0 28.588831 -19.707120 15.166922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.676144 0.000000 3 C 4.685348 1.513932 0.000000 4 C 1.504905 2.350979 3.614328 0.000000 5 O 2.341149 1.424233 2.369069 1.325563 0.000000 6 O 2.393603 2.653210 4.129907 1.188469 2.215949 7 H 1.083942 3.967583 4.781879 2.130662 2.612842 8 H 1.079824 4.467977 5.624707 2.126454 3.255656 9 H 1.083845 3.964895 4.774606 2.131402 2.609293 10 H 4.012743 1.081454 2.161661 2.625485 2.049706 11 H 4.010252 1.081433 2.161699 2.621949 2.049625 12 H 5.657035 2.141835 1.085216 4.458951 3.316070 13 H 4.772115 2.152338 1.084101 3.891308 2.628807 14 H 4.770539 2.152331 1.084105 3.889257 2.629161 6 7 8 9 10 6 O 0.000000 7 H 3.084305 0.000000 8 H 2.549600 1.772599 0.000000 9 H 3.088746 1.749828 1.773084 0.000000 10 H 2.627242 4.194498 4.675850 4.544151 0.000000 11 H 2.622067 4.544436 4.670393 4.193699 1.748903 12 H 4.766804 5.790950 6.541419 5.784763 2.500585 13 H 4.542974 4.619640 5.756801 4.932697 2.506615 14 H 4.540127 4.941823 5.752817 4.610668 3.059054 11 12 13 14 11 H 0.000000 12 H 2.500967 0.000000 13 H 3.059074 1.760005 0.000000 14 H 2.506357 1.760040 1.758475 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.114959 -0.891778 -0.000514 2 6 0 -1.303994 0.459072 0.001518 3 6 0 -2.545305 -0.407604 -0.001625 4 6 0 1.026198 0.147134 -0.000436 5 8 0 -0.176241 -0.410765 0.002061 6 8 0 1.204935 1.322085 -0.000987 7 1 0 2.021561 -1.519149 0.878470 8 1 0 3.079398 -0.406153 -0.007153 9 1 0 2.013513 -1.529071 -0.871311 10 1 0 -1.260625 1.092569 0.876928 11 1 0 -1.257796 1.094981 -0.871971 12 1 0 -3.432193 0.217794 -0.001698 13 1 0 -2.573450 -1.042755 0.876479 14 1 0 -2.571101 -1.039721 -0.881992 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5877134 2.1148007 1.7515267 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6177872625 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -305.876628709 A.U. after 16 cycles Convg = 0.1688D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060165 0.000034504 -0.000016155 2 6 -0.000089528 0.000054078 -0.000060486 3 6 0.000020471 -0.000040354 0.000012343 4 6 0.000171868 0.000039569 -0.000120884 5 8 -0.000021141 0.000045260 0.000082782 6 8 -0.000123039 -0.000054025 0.000041223 7 1 -0.000023765 -0.000030615 0.000030741 8 1 0.000029546 -0.000026530 0.000049152 9 1 -0.000006860 -0.000024520 0.000003182 10 1 -0.000017392 0.000020923 -0.000007528 11 1 0.000004803 -0.000006210 -0.000016099 12 1 -0.000021648 -0.000010606 -0.000003910 13 1 0.000000462 0.000003134 0.000016677 14 1 0.000016058 -0.000004608 -0.000011038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171868 RMS 0.000050283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118705 RMS 0.000036796 Search for a local minimum. Step number 19 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 Trust test= 1.15D+00 RLast= 4.36D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00287 0.00404 0.02321 0.05091 Eigenvalues --- 0.05493 0.05597 0.05698 0.05822 0.06900 Eigenvalues --- 0.07585 0.12302 0.13767 0.15815 0.15995 Eigenvalues --- 0.16027 0.16282 0.16398 0.16985 0.22978 Eigenvalues --- 0.24768 0.25961 0.27870 0.32113 0.34229 Eigenvalues --- 0.34716 0.34750 0.34775 0.34807 0.34827 Eigenvalues --- 0.34927 0.35046 0.37881 0.43966 0.59490 Eigenvalues --- 1.004601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65827755D-07. Quartic linear search produced a step of 0.17261. Iteration 1 RMS(Cart)= 0.00283788 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84386 -0.00009 0.00001 -0.00020 -0.00019 2.84366 R2 2.04835 0.00000 0.00002 -0.00007 -0.00005 2.04830 R3 2.04057 -0.00004 0.00001 -0.00010 -0.00009 2.04048 R4 2.04817 0.00001 -0.00004 0.00009 0.00005 2.04822 R5 2.86092 0.00005 0.00004 0.00009 0.00013 2.86105 R6 2.69141 -0.00011 0.00001 -0.00021 -0.00020 2.69121 R7 2.04365 -0.00001 -0.00004 0.00000 -0.00004 2.04361 R8 2.04361 -0.00002 0.00001 -0.00003 -0.00001 2.04360 R9 2.05076 -0.00002 -0.00001 -0.00004 -0.00005 2.05071 R10 2.04865 -0.00001 -0.00001 -0.00003 -0.00004 2.04862 R11 2.04866 -0.00002 -0.00001 -0.00004 -0.00005 2.04861 R12 2.50495 -0.00006 -0.00004 -0.00010 -0.00015 2.50480 R13 2.24588 -0.00012 0.00001 -0.00009 -0.00008 2.24581 A1 1.91472 0.00002 -0.00017 0.00059 0.00041 1.91513 A2 1.91314 -0.00005 0.00000 -0.00021 -0.00021 1.91293 A3 1.91585 -0.00001 0.00016 -0.00051 -0.00035 1.91549 A4 1.92009 0.00004 -0.00013 0.00059 0.00046 1.92055 A5 1.87877 -0.00002 0.00003 -0.00015 -0.00012 1.87865 A6 1.92100 0.00002 0.00011 -0.00029 -0.00018 1.92083 A7 1.87509 0.00003 0.00001 0.00010 0.00011 1.87520 A8 1.94970 0.00001 0.00009 -0.00006 0.00003 1.94973 A9 1.94978 0.00000 0.00000 0.00002 0.00002 1.94980 A10 1.90255 -0.00003 -0.00002 -0.00010 -0.00012 1.90243 A11 1.90245 -0.00001 -0.00011 0.00013 0.00002 1.90248 A12 1.88352 -0.00001 0.00002 -0.00010 -0.00007 1.88345 A13 1.91790 0.00002 0.00000 0.00012 0.00012 1.91802 A14 1.93371 0.00001 -0.00003 0.00001 -0.00002 1.93369 A15 1.93370 0.00000 0.00003 -0.00002 0.00001 1.93371 A16 1.89281 -0.00001 0.00000 -0.00002 -0.00002 1.89279 A17 1.89286 -0.00001 -0.00001 -0.00005 -0.00006 1.89280 A18 1.89181 -0.00001 0.00000 -0.00004 -0.00004 1.89177 A19 1.94521 -0.00007 0.00003 -0.00013 -0.00010 1.94511 A20 2.18180 0.00002 -0.00005 -0.00001 -0.00007 2.18174 A21 2.15617 0.00006 0.00002 0.00014 0.00016 2.15634 A22 2.05018 -0.00006 -0.00001 -0.00014 -0.00015 2.05004 D1 -1.03597 -0.00001 -0.00247 0.00639 0.00391 -1.03206 D2 2.10422 0.00005 -0.00258 0.00753 0.00495 2.10917 D3 3.13709 -0.00004 -0.00220 0.00542 0.00322 3.14031 D4 -0.00591 0.00001 -0.00231 0.00657 0.00426 -0.00165 D5 1.02512 -0.00003 -0.00245 0.00624 0.00380 1.02892 D6 -2.11787 0.00002 -0.00255 0.00738 0.00483 -2.11304 D7 3.14117 -0.00001 0.00020 -0.00002 0.00018 3.14134 D8 1.04982 -0.00001 0.00021 -0.00008 0.00014 1.04995 D9 -1.05062 -0.00001 0.00021 -0.00002 0.00019 -1.05042 D10 1.05543 0.00001 0.00016 0.00007 0.00023 1.05566 D11 -1.03591 0.00000 0.00018 0.00001 0.00019 -1.03573 D12 -3.13635 0.00001 0.00017 0.00007 0.00025 -3.13610 D13 -1.05636 0.00001 0.00007 0.00022 0.00029 -1.05607 D14 3.13548 0.00000 0.00008 0.00016 0.00024 3.13573 D15 1.03505 0.00001 0.00008 0.00022 0.00030 1.03535 D16 3.13722 0.00002 0.00250 0.00124 0.00374 3.14095 D17 -1.03036 0.00003 0.00260 0.00117 0.00378 -1.02659 D18 1.02157 0.00000 0.00256 0.00107 0.00363 1.02520 D19 -3.14087 0.00000 -0.00087 -0.00019 -0.00106 3.14126 D20 0.00210 -0.00005 -0.00076 -0.00131 -0.00207 0.00003 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009708 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-2.878411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.843206 -16.483147 12.114621 2 6 0 29.507961 -18.112023 14.052966 3 6 0 29.443793 -19.551663 14.517216 4 6 0 28.154397 -16.621266 12.839970 5 8 0 28.306386 -17.839945 13.338595 6 8 0 28.961845 -15.757447 12.959165 7 1 0 26.794207 -17.204188 11.306801 8 1 0 26.749835 -15.481389 11.722601 9 1 0 26.025081 -16.694384 12.793467 10 1 0 30.352559 -17.939518 13.399979 11 1 0 29.585652 -17.426224 14.885507 12 1 0 30.344293 -19.802390 15.068465 13 1 0 29.360290 -20.225240 13.671902 14 1 0 28.589495 -19.709176 15.165745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.675778 0.000000 3 C 4.685223 1.514004 0.000000 4 C 1.504802 2.350714 3.614267 0.000000 5 O 2.340921 1.424126 2.369139 1.325484 0.000000 6 O 2.393434 2.653050 4.129876 1.188429 2.215941 7 H 1.083916 3.966112 4.778882 2.130850 2.611333 8 H 1.079776 4.467449 5.624448 2.126177 3.255315 9 H 1.083873 3.965664 4.777337 2.131078 2.610331 10 H 4.011075 1.081432 2.161732 2.623608 2.049514 11 H 4.011012 1.081426 2.161771 2.623104 2.049542 12 H 5.656871 2.141968 1.085191 4.458855 3.316128 13 H 4.771174 2.152371 1.084082 3.890363 2.628962 14 H 4.771389 2.152383 1.084079 3.890209 2.629192 6 7 8 9 10 6 O 0.000000 7 H 3.085777 0.000000 8 H 2.549174 1.772821 0.000000 9 H 3.087052 1.749751 1.772958 0.000000 10 H 2.624850 4.193325 4.672859 4.543708 0.000000 11 H 2.623880 4.544073 4.672068 4.194030 1.748832 12 H 4.766746 5.788253 6.541100 5.787133 2.500841 13 H 4.541798 4.615760 5.754857 4.935809 2.506604 14 H 4.541344 4.938569 5.754457 4.614422 3.059087 11 12 13 14 11 H 0.000000 12 H 2.501035 0.000000 13 H 3.059104 1.759958 0.000000 14 H 2.506538 1.759963 1.758412 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.114789 -0.891760 0.000008 2 6 0 -1.303795 0.459027 0.000382 3 6 0 -2.545335 -0.407452 -0.000255 4 6 0 1.026133 0.147114 -0.000182 5 8 0 -0.176199 -0.410836 0.000100 6 8 0 1.204976 1.322009 -0.000184 7 1 0 2.018205 -1.522817 0.875970 8 1 0 3.079113 -0.405967 -0.001535 9 1 0 2.016452 -1.525487 -0.873777 10 1 0 -1.259016 1.093247 0.875171 11 1 0 -1.258742 1.094244 -0.873661 12 1 0 -3.432159 0.217994 0.000192 13 1 0 -2.572413 -1.041710 0.878504 14 1 0 -2.572405 -1.040464 -0.879907 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5885670 2.1149588 1.7516643 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6277239243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -305.876629037 A.U. after 9 cycles Convg = 0.3950D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017465 0.000024428 -0.000020796 2 6 -0.000029004 -0.000000459 -0.000018988 3 6 0.000004874 0.000002058 -0.000001171 4 6 0.000028376 0.000069302 -0.000046028 5 8 0.000016895 -0.000027892 0.000035517 6 8 -0.000018346 -0.000027847 0.000015236 7 1 -0.000013606 -0.000014210 0.000015757 8 1 0.000002293 -0.000006006 0.000012139 9 1 -0.000008759 -0.000018311 0.000003133 10 1 0.000003266 0.000005075 0.000000116 11 1 0.000001344 0.000000058 0.000001390 12 1 -0.000002876 -0.000000553 0.000000536 13 1 -0.000000090 -0.000002301 0.000002152 14 1 -0.000001831 -0.000003342 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069302 RMS 0.000019075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032035 RMS 0.000010532 Search for a local minimum. Step number 20 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 Trust test= 1.14D+00 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00289 0.00393 0.02393 0.04931 Eigenvalues --- 0.05442 0.05508 0.05634 0.05860 0.06918 Eigenvalues --- 0.07459 0.12343 0.13768 0.15773 0.15952 Eigenvalues --- 0.16051 0.16292 0.16382 0.16926 0.23036 Eigenvalues --- 0.24487 0.26017 0.27868 0.32156 0.34254 Eigenvalues --- 0.34646 0.34721 0.34772 0.34790 0.34808 Eigenvalues --- 0.34937 0.35090 0.38599 0.43390 0.61134 Eigenvalues --- 0.996291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89762133D-08. Quartic linear search produced a step of 0.16059. Iteration 1 RMS(Cart)= 0.00055733 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84366 0.00000 -0.00003 0.00000 -0.00003 2.84363 R2 2.04830 0.00000 -0.00001 -0.00001 -0.00002 2.04829 R3 2.04048 -0.00001 -0.00001 -0.00002 -0.00003 2.04045 R4 2.04822 0.00001 0.00001 0.00003 0.00004 2.04827 R5 2.86105 0.00000 0.00002 0.00000 0.00003 2.86108 R6 2.69121 -0.00003 -0.00003 -0.00005 -0.00008 2.69113 R7 2.04361 0.00000 -0.00001 0.00001 0.00000 2.04362 R8 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R9 2.05071 0.00000 -0.00001 0.00000 -0.00001 2.05070 R10 2.04862 0.00000 -0.00001 0.00000 0.00000 2.04862 R11 2.04861 0.00000 -0.00001 0.00001 0.00000 2.04862 R12 2.50480 0.00003 -0.00002 0.00007 0.00005 2.50485 R13 2.24581 -0.00003 -0.00001 -0.00002 -0.00003 2.24577 A1 1.91513 0.00001 0.00007 0.00003 0.00010 1.91523 A2 1.91293 0.00000 -0.00003 0.00007 0.00003 1.91297 A3 1.91549 0.00000 -0.00006 -0.00009 -0.00015 1.91535 A4 1.92055 0.00001 0.00007 0.00013 0.00020 1.92075 A5 1.87865 -0.00002 -0.00002 -0.00017 -0.00019 1.87845 A6 1.92083 0.00001 -0.00003 0.00003 0.00001 1.92083 A7 1.87520 0.00000 0.00002 0.00000 0.00002 1.87522 A8 1.94973 0.00000 0.00001 0.00002 0.00003 1.94976 A9 1.94980 0.00000 0.00000 -0.00003 -0.00002 1.94977 A10 1.90243 0.00000 -0.00002 0.00006 0.00004 1.90247 A11 1.90248 0.00000 0.00000 -0.00003 -0.00002 1.90245 A12 1.88345 0.00000 -0.00001 -0.00003 -0.00004 1.88341 A13 1.91802 0.00000 0.00002 -0.00001 0.00001 1.91803 A14 1.93369 0.00000 0.00000 0.00003 0.00003 1.93372 A15 1.93371 0.00000 0.00000 0.00002 0.00002 1.93373 A16 1.89279 0.00000 0.00000 -0.00001 -0.00001 1.89277 A17 1.89280 0.00000 -0.00001 -0.00002 -0.00003 1.89277 A18 1.89177 0.00000 -0.00001 -0.00002 -0.00003 1.89175 A19 1.94511 -0.00003 -0.00002 -0.00010 -0.00011 1.94499 A20 2.18174 0.00003 -0.00001 0.00011 0.00010 2.18184 A21 2.15634 0.00000 0.00003 -0.00001 0.00001 2.15635 A22 2.05004 0.00001 -0.00002 0.00006 0.00003 2.05007 D1 -1.03206 0.00001 0.00063 0.00031 0.00093 -1.03112 D2 2.10917 0.00002 0.00079 0.00049 0.00128 2.11045 D3 3.14031 -0.00001 0.00052 0.00008 0.00060 3.14091 D4 -0.00165 0.00000 0.00068 0.00027 0.00095 -0.00070 D5 1.02892 -0.00001 0.00061 0.00006 0.00067 1.02959 D6 -2.11304 0.00000 0.00078 0.00024 0.00102 -2.11202 D7 3.14134 0.00000 0.00003 0.00013 0.00016 3.14150 D8 1.04995 0.00000 0.00002 0.00013 0.00015 1.05010 D9 -1.05042 0.00000 0.00003 0.00011 0.00015 -1.05028 D10 1.05566 0.00000 0.00004 0.00004 0.00008 1.05574 D11 -1.03573 0.00000 0.00003 0.00004 0.00007 -1.03566 D12 -3.13610 0.00000 0.00004 0.00003 0.00007 -3.13604 D13 -1.05607 0.00000 0.00005 0.00008 0.00013 -1.05594 D14 3.13573 0.00000 0.00004 0.00008 0.00012 3.13584 D15 1.03535 0.00000 0.00005 0.00007 0.00011 1.03546 D16 3.14095 0.00000 0.00060 -0.00010 0.00050 3.14145 D17 -1.02659 0.00000 0.00061 -0.00004 0.00056 -1.02602 D18 1.02520 0.00000 0.00058 -0.00006 0.00053 1.02573 D19 3.14126 0.00001 -0.00017 0.00034 0.00017 3.14143 D20 0.00003 0.00000 -0.00033 0.00016 -0.00018 -0.00015 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001583 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-2.097042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5048 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0798 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0839 -DE/DX = 0.0 ! ! R5 R(2,3) 1.514 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4241 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0814 -DE/DX = 0.0 ! ! R8 R(2,11) 1.0814 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0852 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0841 -DE/DX = 0.0 ! ! R11 R(3,14) 1.0841 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3255 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1884 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.7291 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.603 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7498 -DE/DX = 0.0 ! ! A4 A(7,1,8) 110.0394 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.6386 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.0553 -DE/DX = 0.0 ! ! A7 A(3,2,5) 107.4409 -DE/DX = 0.0 ! ! A8 A(3,2,10) 111.7116 -DE/DX = 0.0 ! ! A9 A(3,2,11) 111.7151 -DE/DX = 0.0 ! ! A10 A(5,2,10) 109.0012 -DE/DX = 0.0 ! ! A11 A(5,2,11) 109.0039 -DE/DX = 0.0 ! ! A12 A(10,2,11) 107.9138 -DE/DX = 0.0 ! ! A13 A(2,3,12) 109.8946 -DE/DX = 0.0 ! ! A14 A(2,3,13) 110.7922 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.7934 -DE/DX = 0.0 ! ! A16 A(12,3,13) 108.4487 -DE/DX = 0.0 ! ! A17 A(12,3,14) 108.4494 -DE/DX = 0.0 ! ! A18 A(13,3,14) 108.3905 -DE/DX = 0.0 ! ! A19 A(1,4,5) 111.4465 -DE/DX = 0.0 ! ! A20 A(1,4,6) 125.0044 -DE/DX = 0.0 ! ! A21 A(5,4,6) 123.5491 -DE/DX = 0.0 ! ! A22 A(2,5,4) 117.4584 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) -59.1324 -DE/DX = 0.0 ! ! D2 D(7,1,4,6) 120.8466 -DE/DX = 0.0 ! ! D3 D(8,1,4,5) 179.9265 -DE/DX = 0.0 ! ! D4 D(8,1,4,6) -0.0944 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 58.9528 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -121.0681 -DE/DX = 0.0 ! ! D7 D(5,2,3,12) 179.9856 -DE/DX = 0.0 ! ! D8 D(5,2,3,13) 60.1578 -DE/DX = 0.0 ! ! D9 D(5,2,3,14) -60.1848 -DE/DX = 0.0 ! ! D10 D(10,2,3,12) 60.485 -DE/DX = 0.0 ! ! D11 D(10,2,3,13) -59.3428 -DE/DX = 0.0 ! ! D12 D(10,2,3,14) -179.6854 -DE/DX = 0.0 ! ! D13 D(11,2,3,12) -60.5084 -DE/DX = 0.0 ! ! D14 D(11,2,3,13) 179.6638 -DE/DX = 0.0 ! ! D15 D(11,2,3,14) 59.3212 -DE/DX = 0.0 ! ! D16 D(3,2,5,4) 179.9633 -DE/DX = 0.0 ! ! D17 D(10,2,5,4) -58.8191 -DE/DX = 0.0 ! ! D18 D(11,2,5,4) 58.7398 -DE/DX = 0.0 ! ! D19 D(1,4,5,2) 179.981 -DE/DX = 0.0 ! ! D20 D(6,4,5,2) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 26.843206 -16.483147 12.114621 2 6 0 29.507961 -18.112023 14.052966 3 6 0 29.443793 -19.551663 14.517216 4 6 0 28.154397 -16.621266 12.839970 5 8 0 28.306386 -17.839945 13.338595 6 8 0 28.961845 -15.757447 12.959165 7 1 0 26.794207 -17.204188 11.306801 8 1 0 26.749835 -15.481389 11.722601 9 1 0 26.025081 -16.694384 12.793467 10 1 0 30.352559 -17.939518 13.399979 11 1 0 29.585652 -17.426224 14.885507 12 1 0 30.344293 -19.802390 15.068465 13 1 0 29.360290 -20.225240 13.671902 14 1 0 28.589495 -19.709176 15.165745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.675778 0.000000 3 C 4.685223 1.514004 0.000000 4 C 1.504802 2.350714 3.614267 0.000000 5 O 2.340921 1.424126 2.369139 1.325484 0.000000 6 O 2.393434 2.653050 4.129876 1.188429 2.215941 7 H 1.083916 3.966112 4.778882 2.130850 2.611333 8 H 1.079776 4.467449 5.624448 2.126177 3.255315 9 H 1.083873 3.965664 4.777337 2.131078 2.610331 10 H 4.011075 1.081432 2.161732 2.623608 2.049514 11 H 4.011012 1.081426 2.161771 2.623104 2.049542 12 H 5.656871 2.141968 1.085191 4.458855 3.316128 13 H 4.771174 2.152371 1.084082 3.890363 2.628962 14 H 4.771389 2.152383 1.084079 3.890209 2.629192 6 7 8 9 10 6 O 0.000000 7 H 3.085777 0.000000 8 H 2.549174 1.772821 0.000000 9 H 3.087052 1.749751 1.772958 0.000000 10 H 2.624850 4.193325 4.672859 4.543708 0.000000 11 H 2.623880 4.544073 4.672068 4.194030 1.748832 12 H 4.766746 5.788253 6.541100 5.787133 2.500841 13 H 4.541798 4.615760 5.754857 4.935809 2.506604 14 H 4.541344 4.938569 5.754457 4.614422 3.059087 11 12 13 14 11 H 0.000000 12 H 2.501035 0.000000 13 H 3.059104 1.759958 0.000000 14 H 2.506538 1.759963 1.758412 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.114789 -0.891760 0.000008 2 6 0 -1.303795 0.459027 0.000382 3 6 0 -2.545335 -0.407452 -0.000255 4 6 0 1.026133 0.147114 -0.000182 5 8 0 -0.176199 -0.410836 0.000100 6 8 0 1.204976 1.322009 -0.000184 7 1 0 2.018205 -1.522817 0.875970 8 1 0 3.079113 -0.405967 -0.001535 9 1 0 2.016452 -1.525487 -0.873777 10 1 0 -1.259016 1.093247 0.875171 11 1 0 -1.258742 1.094244 -0.873661 12 1 0 -3.432159 0.217994 0.000192 13 1 0 -2.572413 -1.041710 0.878504 14 1 0 -2.572405 -1.040464 -0.879907 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5885670 2.1149588 1.7516643 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60217 -20.54439 -11.37456 -11.28538 -11.23347 Alpha occ. eigenvalues -- -11.22284 -1.46850 -1.36257 -1.05800 -1.00042 Alpha occ. eigenvalues -- -0.87091 -0.78060 -0.68900 -0.68885 -0.66664 Alpha occ. eigenvalues -- -0.61111 -0.58019 -0.56401 -0.55275 -0.54048 Alpha occ. eigenvalues -- -0.50788 -0.50389 -0.45337 -0.43909 Alpha virt. eigenvalues -- 0.19908 0.24127 0.25715 0.29678 0.30059 Alpha virt. eigenvalues -- 0.30153 0.31738 0.32928 0.35667 0.35827 Alpha virt. eigenvalues -- 0.40091 0.42143 0.50279 0.54917 0.72968 Alpha virt. eigenvalues -- 0.73087 0.74320 0.74832 0.75889 0.81020 Alpha virt. eigenvalues -- 0.81124 0.84153 0.92530 0.94564 0.96099 Alpha virt. eigenvalues -- 0.99731 1.06509 1.10467 1.11867 1.13421 Alpha virt. eigenvalues -- 1.16005 1.17716 1.18453 1.19493 1.20256 Alpha virt. eigenvalues -- 1.22540 1.24308 1.29546 1.35767 1.40471 Alpha virt. eigenvalues -- 1.42526 1.49472 1.63710 1.63959 1.64964 Alpha virt. eigenvalues -- 1.74152 1.78276 1.82590 1.94442 1.99339 Alpha virt. eigenvalues -- 2.03745 2.08341 2.10084 2.18574 2.19940 Alpha virt. eigenvalues -- 2.20086 2.29280 2.29386 2.37416 2.44002 Alpha virt. eigenvalues -- 2.47868 2.51053 2.51114 2.58723 2.67143 Alpha virt. eigenvalues -- 2.68439 2.68892 2.73032 2.83703 2.97830 Alpha virt. eigenvalues -- 2.98142 3.05909 3.16013 3.34920 3.41838 Alpha virt. eigenvalues -- 3.56226 4.42224 4.52701 4.59587 4.63239 Alpha virt. eigenvalues -- 4.82756 4.90547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200867 0.004849 -0.000069 0.385022 -0.100062 -0.066449 2 C 0.004849 4.811889 0.347259 -0.023267 0.156984 0.002588 3 C -0.000069 0.347259 5.112713 0.003642 -0.049616 0.000632 4 C 0.385022 -0.023267 0.003642 4.111676 0.267418 0.599008 5 O -0.100062 0.156984 -0.049616 0.267418 8.481387 -0.085281 6 O -0.066449 0.002588 0.000632 0.599008 -0.085281 8.103811 7 H 0.377429 -0.000165 -0.000013 -0.029585 0.002741 0.001086 8 H 0.384402 -0.000126 0.000001 -0.036866 0.003226 0.003440 9 H 0.377421 -0.000164 -0.000013 -0.029597 0.002755 0.001096 10 H -0.000024 0.405602 -0.041481 -0.003518 -0.035526 0.003173 11 H -0.000023 0.405596 -0.041467 -0.003527 -0.035513 0.003182 12 H 0.000003 -0.038075 0.388327 -0.000024 0.002786 0.000010 13 H -0.000014 -0.034004 0.388658 -0.000142 0.000790 -0.000008 14 H -0.000014 -0.034007 0.388660 -0.000142 0.000792 -0.000007 7 8 9 10 11 12 1 C 0.377429 0.384402 0.377421 -0.000024 -0.000023 0.000003 2 C -0.000165 -0.000126 -0.000164 0.405602 0.405596 -0.038075 3 C -0.000013 0.000001 -0.000013 -0.041481 -0.041467 0.388327 4 C -0.029585 -0.036866 -0.029597 -0.003518 -0.003527 -0.000024 5 O 0.002741 0.003226 0.002755 -0.035526 -0.035513 0.002786 6 O 0.001086 0.003440 0.001096 0.003173 0.003182 0.000010 7 H 0.491374 -0.019502 -0.022380 -0.000007 0.000005 0.000000 8 H -0.019502 0.478724 -0.019502 0.000007 0.000007 0.000000 9 H -0.022380 -0.019502 0.491383 0.000005 -0.000007 0.000000 10 H -0.000007 0.000007 0.000005 0.529954 -0.037844 -0.000443 11 H 0.000005 0.000007 -0.000007 -0.037844 0.529883 -0.000443 12 H 0.000000 0.000000 0.000000 -0.000443 -0.000443 0.529291 13 H 0.000002 0.000000 0.000002 -0.004005 0.004077 -0.024588 14 H 0.000002 0.000000 0.000002 0.004078 -0.004007 -0.024586 13 14 1 C -0.000014 -0.000014 2 C -0.034004 -0.034007 3 C 0.388658 0.388660 4 C -0.000142 -0.000142 5 O 0.000790 0.000792 6 O -0.000008 -0.000007 7 H 0.000002 0.000002 8 H 0.000000 0.000000 9 H 0.000002 0.000002 10 H -0.004005 0.004078 11 H 0.004077 -0.004007 12 H -0.024588 -0.024586 13 H 0.520044 -0.027182 14 H -0.027182 0.520047 Mulliken atomic charges: 1 1 C -0.563338 2 C -0.004959 3 C -0.497233 4 C 0.759902 5 O -0.612880 6 O -0.566282 7 H 0.199013 8 H 0.206189 9 H 0.198999 10 H 0.180030 11 H 0.180082 12 H 0.167742 13 H 0.176370 14 H 0.176365 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040863 2 C 0.355153 3 C 0.023244 4 C 0.759902 5 O -0.612880 6 O -0.566282 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 711.1091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0511 Y= -1.8571 Z= 0.0006 Tot= 2.1339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0664 YY= -40.6736 ZZ= -35.3938 XY= -5.4563 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3115 YY= -4.2957 ZZ= 0.9841 XY= -5.4563 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7701 YYY= -3.3808 ZZZ= 0.0036 XYY= -3.9118 XXY= -3.8396 XXZ= 0.0018 XZZ= 1.5497 YZZ= 0.2635 YYZ= -0.0008 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.9100 YYYY= -183.1454 ZZZZ= -50.9034 XXXY= -8.1188 XXXZ= -0.0128 YYYX= -5.8041 YYYZ= 0.0046 ZZZX= 0.0098 ZZZY= -0.0033 XXYY= -151.0485 XXZZ= -125.6747 YYZZ= -34.5507 XXYZ= -0.0048 YYXZ= -0.0015 ZZXY= 0.4701 N-N= 2.456277239243D+02 E-N=-1.209239877725D+03 KE= 3.054332724518D+02 1\1\GINC-COMPUTE-2-5\FOpt\RHF\6-31G(d)\C4H8O2\CGR061\18-Feb-2011\0\\# HF/6-31G* # OPT FREQ\\Gaussian input\\0,1\C,26.8432057389,-16.48314669 13,12.1146205688\C,29.5079611914,-18.1120234282,14.0529659718\C,29.443 7934978,-19.5516628901,14.5172160736\C,28.1543967471,-16.6212657077,12 .8399699759\O,28.3063858685,-17.8399452447,13.3385953194\O,28.96184497 12,-15.7574467808,12.959165329\H,26.7942068118,-17.2041879715,11.30680 14812\H,26.7498353306,-15.4813886786,11.7226006334\H,26.0250812974,-16 .6943840539,12.7934668137\H,30.3525589683,-17.9395183051,13.3999785901 \H,29.5856517298,-17.4262240364,14.8855073849\H,30.344293208,-19.80238 99915,15.0684645929\H,29.3602899003,-20.2252402515,13.6719022757\H,28. 5894947389,-19.7091759685,15.1657449895\\Version=AM64L-G03RevD.02\Stat e=1-A\HF=-305.876629\RMSD=3.950e-09\RMSF=1.907e-05\Thermal=0.\Dipole=- 0.3571892,-0.7559488,0.0759625\PG=C01 [X(C4H8O2)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 7 minutes 45.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 09:42:40 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; -------------- Gaussian input -------------- Redundant internal coordinates taken from checkpoint file: esther.chk Charge = 0 Multiplicity = 1 C,0,26.8432057389,-16.4831466913,12.1146205688 C,0,29.5079611914,-18.1120234282,14.0529659718 C,0,29.4437934978,-19.5516628901,14.5172160736 C,0,28.1543967471,-16.6212657077,12.8399699759 O,0,28.3063858685,-17.8399452447,13.3385953194 O,0,28.9618449712,-15.7574467808,12.959165329 H,0,26.7942068118,-17.2041879715,11.3068014812 H,0,26.7498353306,-15.4813886786,11.7226006334 H,0,26.0250812974,-16.6943840539,12.7934668137 H,0,30.3525589683,-17.9395183051,13.3999785901 H,0,29.5856517298,-17.4262240364,14.8855073849 H,0,30.344293208,-19.8023899915,15.0684645929 H,0,29.3602899003,-20.2252402515,13.6719022757 H,0,28.5894947389,-19.7091759685,15.1657449895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5048 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0839 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0839 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.514 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4241 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(2,11) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0852 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(3,14) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3255 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1884 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.7291 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.603 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7498 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.0394 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.6386 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 110.0553 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 107.4409 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 111.7116 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 111.7151 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 109.0012 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 109.0039 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 107.9138 calculate D2E/DX2 analytically ! ! A13 A(2,3,12) 109.8946 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 110.7922 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.7934 calculate D2E/DX2 analytically ! ! A16 A(12,3,13) 108.4487 calculate D2E/DX2 analytically ! ! A17 A(12,3,14) 108.4494 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 108.3905 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 111.4465 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 125.0044 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 123.5491 calculate D2E/DX2 analytically ! ! A22 A(2,5,4) 117.4584 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,5) -59.1324 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,6) 120.8466 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,5) 179.9265 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,6) -0.0944 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 58.9528 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -121.0681 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,12) 179.9856 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,13) 60.1578 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,14) -60.1848 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,12) 60.485 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,13) -59.3428 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,14) -179.6854 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,12) -60.5084 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,13) 179.6638 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,14) 59.3212 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,4) 179.9633 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,4) -58.8191 calculate D2E/DX2 analytically ! ! D18 D(11,2,5,4) 58.7398 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,2) 179.981 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,2) 0.0016 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 26.843206 -16.483147 12.114621 2 6 0 29.507961 -18.112023 14.052966 3 6 0 29.443793 -19.551663 14.517216 4 6 0 28.154397 -16.621266 12.839970 5 8 0 28.306386 -17.839945 13.338595 6 8 0 28.961845 -15.757447 12.959165 7 1 0 26.794207 -17.204188 11.306801 8 1 0 26.749835 -15.481389 11.722601 9 1 0 26.025081 -16.694384 12.793467 10 1 0 30.352559 -17.939518 13.399979 11 1 0 29.585652 -17.426224 14.885507 12 1 0 30.344293 -19.802390 15.068465 13 1 0 29.360290 -20.225240 13.671902 14 1 0 28.589495 -19.709176 15.165745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.675778 0.000000 3 C 4.685223 1.514004 0.000000 4 C 1.504802 2.350714 3.614267 0.000000 5 O 2.340921 1.424126 2.369139 1.325484 0.000000 6 O 2.393434 2.653050 4.129876 1.188429 2.215941 7 H 1.083916 3.966112 4.778882 2.130850 2.611333 8 H 1.079776 4.467449 5.624448 2.126177 3.255315 9 H 1.083873 3.965664 4.777337 2.131078 2.610331 10 H 4.011075 1.081432 2.161732 2.623608 2.049514 11 H 4.011012 1.081426 2.161771 2.623104 2.049542 12 H 5.656871 2.141968 1.085191 4.458855 3.316128 13 H 4.771174 2.152371 1.084082 3.890363 2.628962 14 H 4.771389 2.152383 1.084079 3.890209 2.629192 6 7 8 9 10 6 O 0.000000 7 H 3.085777 0.000000 8 H 2.549174 1.772821 0.000000 9 H 3.087052 1.749751 1.772958 0.000000 10 H 2.624850 4.193325 4.672859 4.543708 0.000000 11 H 2.623880 4.544073 4.672068 4.194030 1.748832 12 H 4.766746 5.788253 6.541100 5.787133 2.500841 13 H 4.541798 4.615760 5.754857 4.935809 2.506604 14 H 4.541344 4.938569 5.754457 4.614422 3.059087 11 12 13 14 11 H 0.000000 12 H 2.501035 0.000000 13 H 3.059104 1.759958 0.000000 14 H 2.506538 1.759963 1.758412 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 Full point group C1 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 2.114789 -0.891760 0.000008 2 6 0 -1.303795 0.459027 0.000382 3 6 0 -2.545335 -0.407452 -0.000255 4 6 0 1.026133 0.147114 -0.000182 5 8 0 -0.176199 -0.410836 0.000100 6 8 0 1.204976 1.322009 -0.000184 7 1 0 2.018205 -1.522817 0.875970 8 1 0 3.079113 -0.405967 -0.001535 9 1 0 2.016452 -1.525487 -0.873777 10 1 0 -1.259016 1.093247 0.875171 11 1 0 -1.258742 1.094244 -0.873661 12 1 0 -3.432159 0.217994 0.000192 13 1 0 -2.572413 -1.041710 0.878504 14 1 0 -2.572405 -1.040464 -0.879907 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5885670 2.1149588 1.7516643 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6277239243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the checkpoint file: esther.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -305.876629037 A.U. after 1 cycles Convg = 0.1182D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 42 vectors were produced by pass 5. 24 vectors were produced by pass 6. 4 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 281 with in-core refinement. Isotropic polarizability for W= 0.000000 44.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60217 -20.54439 -11.37456 -11.28538 -11.23347 Alpha occ. eigenvalues -- -11.22284 -1.46850 -1.36257 -1.05800 -1.00042 Alpha occ. eigenvalues -- -0.87091 -0.78060 -0.68900 -0.68885 -0.66664 Alpha occ. eigenvalues -- -0.61111 -0.58019 -0.56401 -0.55275 -0.54048 Alpha occ. eigenvalues -- -0.50788 -0.50389 -0.45337 -0.43909 Alpha virt. eigenvalues -- 0.19908 0.24127 0.25715 0.29678 0.30059 Alpha virt. eigenvalues -- 0.30153 0.31738 0.32928 0.35667 0.35827 Alpha virt. eigenvalues -- 0.40091 0.42143 0.50279 0.54917 0.72968 Alpha virt. eigenvalues -- 0.73087 0.74320 0.74832 0.75889 0.81020 Alpha virt. eigenvalues -- 0.81124 0.84153 0.92530 0.94564 0.96099 Alpha virt. eigenvalues -- 0.99731 1.06509 1.10467 1.11867 1.13421 Alpha virt. eigenvalues -- 1.16005 1.17716 1.18453 1.19493 1.20256 Alpha virt. eigenvalues -- 1.22540 1.24308 1.29546 1.35767 1.40471 Alpha virt. eigenvalues -- 1.42526 1.49472 1.63710 1.63959 1.64964 Alpha virt. eigenvalues -- 1.74152 1.78276 1.82590 1.94442 1.99339 Alpha virt. eigenvalues -- 2.03745 2.08341 2.10084 2.18574 2.19940 Alpha virt. eigenvalues -- 2.20086 2.29280 2.29386 2.37416 2.44002 Alpha virt. eigenvalues -- 2.47868 2.51053 2.51114 2.58723 2.67143 Alpha virt. eigenvalues -- 2.68439 2.68892 2.73032 2.83703 2.97830 Alpha virt. eigenvalues -- 2.98142 3.05909 3.16013 3.34920 3.41838 Alpha virt. eigenvalues -- 3.56226 4.42224 4.52701 4.59587 4.63239 Alpha virt. eigenvalues -- 4.82756 4.90547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200867 0.004849 -0.000069 0.385022 -0.100062 -0.066449 2 C 0.004849 4.811889 0.347259 -0.023267 0.156984 0.002588 3 C -0.000069 0.347259 5.112713 0.003642 -0.049616 0.000632 4 C 0.385022 -0.023267 0.003642 4.111676 0.267418 0.599008 5 O -0.100062 0.156984 -0.049616 0.267418 8.481387 -0.085281 6 O -0.066449 0.002588 0.000632 0.599008 -0.085281 8.103811 7 H 0.377429 -0.000165 -0.000013 -0.029585 0.002741 0.001086 8 H 0.384402 -0.000126 0.000001 -0.036866 0.003226 0.003440 9 H 0.377421 -0.000164 -0.000013 -0.029597 0.002755 0.001096 10 H -0.000024 0.405602 -0.041481 -0.003518 -0.035526 0.003173 11 H -0.000023 0.405596 -0.041467 -0.003527 -0.035513 0.003182 12 H 0.000003 -0.038075 0.388327 -0.000024 0.002786 0.000010 13 H -0.000014 -0.034004 0.388658 -0.000142 0.000790 -0.000008 14 H -0.000014 -0.034007 0.388660 -0.000142 0.000792 -0.000007 7 8 9 10 11 12 1 C 0.377429 0.384402 0.377421 -0.000024 -0.000023 0.000003 2 C -0.000165 -0.000126 -0.000164 0.405602 0.405596 -0.038075 3 C -0.000013 0.000001 -0.000013 -0.041481 -0.041467 0.388327 4 C -0.029585 -0.036866 -0.029597 -0.003518 -0.003527 -0.000024 5 O 0.002741 0.003226 0.002755 -0.035526 -0.035513 0.002786 6 O 0.001086 0.003440 0.001096 0.003173 0.003182 0.000010 7 H 0.491374 -0.019502 -0.022380 -0.000007 0.000005 0.000000 8 H -0.019502 0.478724 -0.019502 0.000007 0.000007 0.000000 9 H -0.022380 -0.019502 0.491383 0.000005 -0.000007 0.000000 10 H -0.000007 0.000007 0.000005 0.529954 -0.037844 -0.000443 11 H 0.000005 0.000007 -0.000007 -0.037844 0.529883 -0.000443 12 H 0.000000 0.000000 0.000000 -0.000443 -0.000443 0.529291 13 H 0.000002 0.000000 0.000002 -0.004005 0.004077 -0.024588 14 H 0.000002 0.000000 0.000002 0.004078 -0.004007 -0.024586 13 14 1 C -0.000014 -0.000014 2 C -0.034004 -0.034007 3 C 0.388658 0.388660 4 C -0.000142 -0.000142 5 O 0.000790 0.000792 6 O -0.000008 -0.000007 7 H 0.000002 0.000002 8 H 0.000000 0.000000 9 H 0.000002 0.000002 10 H -0.004005 0.004078 11 H 0.004077 -0.004007 12 H -0.024588 -0.024586 13 H 0.520044 -0.027182 14 H -0.027182 0.520047 Mulliken atomic charges: 1 1 C -0.563338 2 C -0.004959 3 C -0.497233 4 C 0.759902 5 O -0.612880 6 O -0.566282 7 H 0.199013 8 H 0.206189 9 H 0.198999 10 H 0.180030 11 H 0.180082 12 H 0.167742 13 H 0.176370 14 H 0.176365 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040863 2 C 0.355153 3 C 0.023244 4 C 0.759902 5 O -0.612880 6 O -0.566282 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.009853 2 C 0.648010 3 C 0.101668 4 C 1.352419 5 O -1.063588 6 O -0.856358 7 H 0.011671 8 H 0.000462 9 H 0.011708 10 H -0.058406 11 H -0.058317 12 H -0.032448 13 H -0.023477 14 H -0.023489 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013988 2 C 0.531286 3 C 0.022253 4 C 1.352419 5 O -1.063588 6 O -0.856358 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 711.1091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0511 Y= -1.8571 Z= 0.0006 Tot= 2.1339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0664 YY= -40.6736 ZZ= -35.3938 XY= -5.4563 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3115 YY= -4.2957 ZZ= 0.9841 XY= -5.4563 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7701 YYY= -3.3808 ZZZ= 0.0036 XYY= -3.9118 XXY= -3.8396 XXZ= 0.0018 XZZ= 1.5497 YZZ= 0.2635 YYZ= -0.0008 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.9100 YYYY= -183.1454 ZZZZ= -50.9034 XXXY= -8.1188 XXXZ= -0.0128 YYYX= -5.8041 YYYZ= 0.0046 ZZZX= 0.0098 ZZZY= -0.0033 XXYY= -151.0485 XXZZ= -125.6747 YYZZ= -34.5507 XXYZ= -0.0048 YYXZ= -0.0015 ZZXY= 0.4701 N-N= 2.456277239243D+02 E-N=-1.209239878048D+03 KE= 3.054332727045D+02 Exact polarizability: 51.387 0.056 45.432 -0.001 -0.001 36.668 Approx polarizability: 37.594 1.350 42.232 -0.001 -0.001 34.465 Full mass-weighted force constant matrix: Low frequencies --- -1.4960 0.0008 0.0012 0.0014 0.8640 2.7754 Low frequencies --- 76.2641 96.1128 157.8430 Diagonal vibrational polarizability: 16.3785457 4.0190940 11.5503320 Diagonal vibrational hyperpolarizability: -22.1572257 -13.0443303 0.0654448 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 -- 76.2641 96.1127 157.8430 Red. masses -- 1.8603 1.3606 1.9571 Frc consts -- 0.0064 0.0074 0.0287 IR Inten -- 0.7786 0.0527 5.4878 Raman Activ -- 0.1217 0.1397 0.0062 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.15 2 6 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.10 3 6 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.05 5 8 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.18 6 8 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.06 7 1 0.21 0.24 0.19 -0.29 -0.39 -0.34 0.21 0.03 -0.10 8 1 0.00 0.00 -0.37 0.00 0.00 0.48 0.00 0.00 -0.39 9 1 -0.21 -0.24 0.19 0.29 0.39 -0.34 -0.21 -0.03 -0.10 10 1 -0.09 -0.17 0.29 -0.06 -0.01 0.06 -0.09 0.20 -0.24 11 1 0.09 0.17 0.29 0.06 0.01 0.06 0.09 -0.20 -0.24 12 1 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.42 13 1 -0.09 -0.19 -0.29 -0.06 -0.01 -0.06 -0.17 0.29 0.17 14 1 0.09 0.20 -0.29 0.06 0.01 -0.06 0.17 -0.30 0.17 4 5 6 A A A Frequencies -- 206.3020 283.9633 396.9854 Red. masses -- 3.2331 1.2373 3.8770 Frc consts -- 0.0811 0.0588 0.3600 IR Inten -- 6.1557 1.1614 11.6783 Raman Activ -- 0.2275 0.0136 2.1858 Depolar (P) -- 0.6672 0.7500 0.2833 Depolar (U) -- 0.8004 0.8571 0.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 0.00 0.00 -0.02 -0.13 -0.06 0.00 2 6 0.09 -0.06 0.00 0.00 0.00 -0.10 0.17 0.12 0.00 3 6 -0.08 0.21 0.00 0.00 0.00 0.00 0.31 0.03 0.00 4 6 -0.02 -0.08 0.00 0.00 0.00 0.03 -0.07 -0.02 0.00 5 8 0.02 -0.18 0.00 0.00 0.00 0.09 -0.01 -0.05 0.00 6 8 -0.18 -0.05 0.00 0.00 0.00 0.00 -0.26 0.01 0.00 7 1 0.31 0.10 0.00 0.05 -0.02 -0.03 -0.22 -0.05 0.00 8 1 0.06 0.33 0.00 0.00 0.00 -0.07 -0.07 -0.19 0.00 9 1 0.31 0.10 0.00 -0.05 0.02 -0.03 -0.22 -0.05 0.00 10 1 0.19 -0.06 -0.01 -0.03 0.13 -0.19 0.23 0.11 0.00 11 1 0.19 -0.06 0.01 0.03 -0.13 -0.19 0.23 0.11 0.00 12 1 0.08 0.44 0.00 0.00 0.00 0.57 0.16 -0.18 0.00 13 1 -0.25 0.22 0.00 0.33 -0.33 -0.23 0.46 0.01 -0.01 14 1 -0.25 0.22 0.00 -0.33 0.33 -0.23 0.46 0.01 0.01 7 8 9 A A A Frequencies -- 459.3779 666.7051 691.1552 Red. masses -- 2.7625 2.5495 4.5772 Frc consts -- 0.3435 0.6677 1.2882 IR Inten -- 1.2564 14.4186 12.8646 Raman Activ -- 0.3040 1.5842 7.6280 Depolar (P) -- 0.6934 0.7500 0.3113 Depolar (U) -- 0.8189 0.8571 0.4748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.00 0.00 0.00 0.03 0.27 -0.27 0.00 2 6 0.09 -0.19 0.00 0.00 0.00 -0.01 -0.10 0.11 0.00 3 6 -0.07 0.03 0.00 0.00 0.00 0.00 -0.10 -0.03 0.00 4 6 0.07 0.13 0.00 0.00 0.00 0.32 0.15 0.00 0.00 5 8 0.14 -0.05 0.00 0.00 0.00 -0.11 0.07 0.14 0.00 6 8 -0.04 0.15 0.00 0.00 0.00 -0.12 -0.24 0.06 0.00 7 1 -0.39 -0.04 -0.01 0.44 -0.36 -0.19 0.17 -0.26 0.00 8 1 0.05 -0.44 0.00 0.00 0.00 -0.33 0.39 -0.49 0.00 9 1 -0.40 -0.04 0.01 -0.44 0.36 -0.19 0.17 -0.27 0.00 10 1 0.08 -0.17 -0.01 0.04 -0.09 0.06 -0.17 0.11 0.00 11 1 0.08 -0.17 0.01 -0.04 0.09 0.06 -0.17 0.10 0.00 12 1 0.12 0.31 0.00 0.00 0.00 0.00 -0.15 -0.09 0.00 13 1 -0.29 0.05 0.01 0.01 0.02 0.02 -0.06 -0.03 0.00 14 1 -0.29 0.05 -0.01 -0.01 -0.02 0.02 -0.06 -0.03 0.00 10 11 12 A A A Frequencies -- 880.9124 952.0836 1028.2441 Red. masses -- 1.0918 2.2091 4.8941 Frc consts -- 0.4992 1.1798 3.0487 IR Inten -- 0.0015 13.5472 3.8625 Raman Activ -- 0.2344 9.5375 2.2824 Depolar (P) -- 0.7500 0.3502 0.4512 Depolar (U) -- 0.8571 0.5187 0.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.15 0.17 0.00 2 6 0.00 0.00 -0.07 0.04 -0.12 0.00 0.12 0.15 0.00 3 6 0.00 0.00 -0.04 0.12 -0.04 0.00 -0.21 -0.10 0.00 4 6 0.00 0.00 -0.01 -0.04 -0.05 0.00 0.13 -0.15 0.00 5 8 0.00 0.00 0.03 0.00 0.21 0.00 0.25 0.14 0.00 6 8 0.00 0.00 0.00 -0.05 -0.07 0.00 -0.10 -0.20 0.00 7 1 -0.02 0.02 0.01 0.17 -0.03 0.02 -0.28 0.20 0.00 8 1 0.00 0.00 0.01 -0.18 0.25 0.00 -0.15 0.15 0.00 9 1 0.02 -0.02 0.01 0.17 -0.03 -0.02 -0.28 0.20 0.00 10 1 -0.24 -0.38 0.22 -0.18 -0.09 0.00 0.18 0.15 -0.01 11 1 0.24 0.38 0.22 -0.19 -0.09 0.00 0.18 0.15 0.01 12 1 0.00 0.00 0.18 0.50 0.51 0.00 -0.35 -0.29 0.00 13 1 0.33 0.29 0.18 -0.29 0.04 0.04 -0.15 -0.14 -0.02 14 1 -0.33 -0.29 0.18 -0.29 0.04 -0.04 -0.15 -0.14 0.02 13 14 15 A A A Frequencies -- 1108.8571 1181.9722 1191.1613 Red. masses -- 1.7675 1.8229 2.6598 Frc consts -- 1.2804 1.5004 2.2236 IR Inten -- 3.7085 10.0440 81.5301 Raman Activ -- 2.9835 1.1082 3.5640 Depolar (P) -- 0.2981 0.7500 0.6668 Depolar (U) -- 0.4593 0.8571 0.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.00 0.00 0.00 0.17 0.12 0.07 0.00 2 6 -0.14 0.00 0.00 0.00 0.00 0.01 0.23 0.02 0.00 3 6 0.10 0.03 0.00 0.00 0.00 -0.01 -0.05 -0.12 0.00 4 6 0.08 -0.04 0.00 0.00 0.00 -0.21 -0.05 0.02 0.00 5 8 0.00 -0.03 0.00 0.00 0.00 0.03 -0.20 0.06 0.00 6 8 -0.01 -0.08 0.00 0.00 0.00 0.04 0.02 -0.01 0.00 7 1 -0.42 0.13 -0.06 0.39 -0.48 -0.15 -0.26 0.02 -0.07 8 1 0.32 -0.41 0.00 0.00 0.00 -0.35 0.39 -0.46 0.00 9 1 -0.42 0.13 0.06 -0.39 0.48 -0.15 -0.26 0.02 0.07 10 1 -0.29 -0.01 0.01 -0.02 0.02 0.00 0.28 0.06 -0.02 11 1 -0.29 -0.01 -0.01 0.02 -0.02 0.00 0.28 0.06 0.02 12 1 0.23 0.22 0.00 0.00 0.00 0.01 0.05 0.04 0.00 13 1 0.00 0.08 0.03 0.02 0.02 0.01 -0.27 -0.12 0.00 14 1 0.00 0.08 -0.03 -0.02 -0.02 0.01 -0.27 -0.12 0.00 16 17 18 A A A Frequencies -- 1249.7122 1299.2601 1425.8680 Red. masses -- 2.2757 1.5542 1.0899 Frc consts -- 2.0940 1.5458 1.3055 IR Inten -- 39.2969 6.0969 1.3484 Raman Activ -- 7.2945 1.0781 11.4356 Depolar (P) -- 0.1632 0.7500 0.7500 Depolar (U) -- 0.2806 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.23 0.00 0.00 0.00 0.18 0.00 0.00 0.01 3 6 0.04 -0.16 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 4 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.04 -0.13 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 6 8 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.10 0.11 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 0.21 0.02 -0.19 0.47 -0.15 0.66 -0.06 0.01 11 1 -0.04 0.21 -0.02 0.19 -0.47 -0.15 -0.66 0.06 0.01 12 1 0.40 0.36 0.00 0.00 0.00 0.23 0.00 0.00 0.09 13 1 -0.48 -0.03 0.08 0.28 0.29 0.10 0.15 0.16 0.04 14 1 -0.48 -0.03 -0.08 -0.28 -0.29 0.10 -0.15 -0.16 0.04 19 20 21 A A A Frequencies -- 1432.3354 1539.3455 1564.1637 Red. masses -- 3.5093 1.2381 1.4111 Frc consts -- 4.2419 1.7285 2.0341 IR Inten -- 526.8342 7.8052 96.4469 Raman Activ -- 0.8541 1.7314 2.9949 Depolar (P) -- 0.7459 0.5088 0.7467 Depolar (U) -- 0.8545 0.6744 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 -0.04 0.04 0.00 0.11 -0.08 0.00 2 6 0.09 -0.01 0.00 0.10 0.02 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 0.04 0.07 0.00 0.07 0.05 0.00 4 6 0.39 -0.02 0.00 -0.02 0.01 0.00 -0.09 0.00 0.00 5 8 -0.20 -0.04 0.00 0.01 -0.02 0.00 0.03 0.01 0.00 6 8 -0.04 0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 7 1 -0.09 0.27 0.21 0.19 -0.14 -0.10 -0.40 0.20 0.15 8 1 -0.34 0.51 0.00 0.09 -0.22 0.00 -0.14 0.40 0.00 9 1 -0.09 0.27 -0.21 0.19 -0.14 0.10 -0.40 0.20 -0.15 10 1 -0.27 0.06 -0.01 -0.47 -0.02 0.05 -0.01 -0.05 0.03 11 1 -0.28 0.06 0.01 -0.47 -0.02 -0.05 -0.01 -0.05 -0.03 12 1 -0.03 -0.03 0.00 -0.23 -0.31 0.00 -0.19 -0.32 0.00 13 1 -0.04 -0.05 -0.03 -0.23 -0.15 -0.15 -0.29 -0.08 -0.10 14 1 -0.04 -0.05 0.03 -0.23 -0.15 0.15 -0.29 -0.08 0.10 22 23 24 A A A Frequencies -- 1589.0181 1613.8255 1620.7269 Red. masses -- 1.4795 1.0611 1.0464 Frc consts -- 2.2011 1.6283 1.6194 IR Inten -- 5.9251 13.7454 6.1038 Raman Activ -- 3.3490 14.0500 16.6389 Depolar (P) -- 0.5117 0.7496 0.7500 Depolar (U) -- 0.6770 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.03 0.04 0.00 0.00 0.00 -0.05 2 6 -0.12 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 5 8 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.20 -0.03 -0.02 -0.20 -0.48 -0.39 0.48 0.06 0.06 8 1 0.06 -0.20 0.00 -0.15 0.36 0.00 0.00 0.00 0.73 9 1 0.20 -0.03 0.02 -0.21 -0.47 0.39 -0.48 -0.06 0.06 10 1 0.44 -0.01 -0.05 0.04 0.00 -0.01 0.00 0.00 0.00 11 1 0.44 -0.01 0.05 0.04 0.00 0.01 0.00 0.00 0.00 12 1 -0.17 -0.35 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 13 1 -0.38 0.02 -0.02 -0.02 0.02 0.01 0.01 0.00 0.00 14 1 -0.38 0.02 0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1630.3176 1643.1131 1673.6466 Red. masses -- 1.0411 1.0553 1.0938 Frc consts -- 1.6303 1.6786 1.8052 IR Inten -- 4.0363 2.2352 2.7595 Raman Activ -- 18.6324 21.1030 2.5895 Depolar (P) -- 0.7500 0.7431 0.7487 Depolar (U) -- 0.8571 0.8526 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.02 0.04 0.02 0.00 -0.01 0.08 0.00 3 6 0.00 0.00 -0.05 0.01 -0.05 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 10 1 -0.02 -0.03 0.00 -0.09 -0.17 0.13 0.09 -0.53 0.41 11 1 0.02 0.03 0.00 -0.09 -0.17 -0.13 0.09 -0.52 -0.41 12 1 0.00 0.00 0.71 -0.15 -0.25 0.00 0.06 0.11 0.00 13 1 -0.47 0.14 0.05 -0.06 0.50 0.38 0.02 -0.15 -0.11 14 1 0.47 -0.14 0.05 -0.06 0.50 -0.38 0.02 -0.15 0.11 28 29 30 A A A Frequencies -- 2015.1916 3215.0032 3230.0749 Red. masses -- 11.2943 1.0362 1.0378 Frc consts -- 27.0235 6.3104 6.3797 IR Inten -- 340.0441 22.9453 4.5810 Raman Activ -- 3.8109 99.6102 109.1234 Depolar (P) -- 0.6401 0.0200 0.0154 Depolar (U) -- 0.7806 0.0391 0.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 2 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 4 6 0.07 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.06 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.13 -0.04 0.00 0.00 0.01 -0.06 -0.37 0.52 8 1 -0.10 0.26 0.00 0.00 0.00 0.00 0.37 0.19 0.00 9 1 0.02 -0.13 0.04 0.00 0.00 -0.01 -0.06 -0.37 -0.52 10 1 0.11 -0.01 0.06 0.00 0.03 0.04 0.00 0.00 0.00 11 1 0.11 -0.01 -0.06 0.00 0.03 -0.04 0.00 0.00 0.00 12 1 0.04 0.04 0.00 0.52 -0.37 0.00 -0.01 0.01 0.00 13 1 -0.03 -0.02 -0.01 0.00 0.31 -0.44 0.00 0.00 0.01 14 1 -0.03 -0.02 0.01 0.00 0.31 0.44 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 3258.4713 3282.4387 3282.9241 Red. masses -- 1.0620 1.1056 1.0994 Frc consts -- 6.6438 7.0185 6.9811 IR Inten -- 11.1163 5.7443 48.7640 Raman Activ -- 102.1925 102.1659 62.8524 Depolar (P) -- 0.1825 0.7499 0.6494 Depolar (U) -- 0.3086 0.8571 0.7875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.08 -0.05 0.07 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.38 0.56 0.01 0.19 0.26 -0.01 -0.11 -0.16 11 1 0.03 0.38 -0.56 -0.01 -0.18 0.25 -0.01 -0.12 0.17 12 1 0.14 -0.10 0.00 -0.02 0.01 0.01 0.61 -0.42 0.00 13 1 0.00 -0.09 0.13 0.01 0.38 -0.52 -0.02 -0.23 0.33 14 1 0.00 -0.09 -0.13 -0.01 -0.37 -0.50 -0.02 -0.25 -0.37 34 35 36 A A A Frequencies -- 3293.5926 3313.4116 3339.4502 Red. masses -- 1.1016 1.1101 1.1046 Frc consts -- 7.0408 7.1804 7.2577 IR Inten -- 10.8580 62.3884 13.2280 Raman Activ -- 61.8148 8.4745 67.7948 Depolar (P) -- 0.7500 0.7500 0.6668 Depolar (U) -- 0.8571 0.8571 0.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 -0.07 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.42 -0.56 0.00 0.01 -0.01 0.02 0.16 -0.24 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.81 0.41 0.00 9 1 -0.07 -0.42 -0.56 0.00 -0.01 -0.01 0.02 0.16 0.24 10 1 0.00 0.00 0.01 -0.04 -0.37 -0.51 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.04 0.37 -0.51 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.19 -0.25 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 -0.19 -0.25 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 210.13298 853.322141030.30083 X 0.99956 -0.02974 0.00001 Y 0.02974 0.99956 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41219 0.10150 0.08407 Rotational constants (GHZ): 8.58857 2.11496 1.75166 Zero-point vibrational energy 334295.4 (Joules/Mol) 79.89852 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.73 138.28 227.10 296.82 408.56 (Kelvin) 571.17 660.94 959.24 994.42 1267.43 1369.83 1479.41 1595.40 1700.59 1713.81 1798.06 1869.34 2051.50 2060.81 2214.77 2250.48 2286.24 2321.93 2331.86 2345.66 2364.07 2408.00 2899.41 4625.67 4647.35 4688.21 4722.69 4723.39 4738.74 4767.25 4804.72 Zero-point correction= 0.127326 (Hartree/Particle) Thermal correction to Energy= 0.134373 Thermal correction to Enthalpy= 0.135318 Thermal correction to Gibbs Free Energy= 0.095982 Sum of electronic and zero-point Energies= -305.749303 Sum of electronic and thermal Energies= -305.742256 Sum of electronic and thermal Enthalpies= -305.741311 Sum of electronic and thermal Free Energies= -305.780647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.321 22.808 82.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.716 Vibrational 82.543 16.846 16.734 Vibration 1 0.599 1.965 3.985 Vibration 2 0.603 1.952 3.532 Vibration 3 0.621 1.894 2.575 Vibration 4 0.641 1.831 2.076 Vibration 5 0.682 1.703 1.510 Vibration 6 0.763 1.477 0.974 Vibration 7 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.709978D-44 -44.148755 -101.656266 Total V=0 0.261337D+15 14.417202 33.196834 Vib (Bot) 0.142084D-56 -56.847455 -130.896101 Vib (Bot) 1 0.270193D+01 0.431674 0.993965 Vib (Bot) 2 0.213686D+01 0.329776 0.759336 Vib (Bot) 3 0.128165D+01 0.107768 0.248145 Vib (Bot) 4 0.964161D+00 -0.015851 -0.036497 Vib (Bot) 5 0.675642D+00 -0.170283 -0.392091 Vib (Bot) 6 0.449963D+00 -0.346823 -0.798590 Vib (Bot) 7 0.370448D+00 -0.431273 -0.993043 Vib (V=0) 0.523001D+02 1.718502 3.956998 Vib (V=0) 1 0.324780D+01 0.511589 1.177978 Vib (V=0) 2 0.269457D+01 0.430490 0.991240 Vib (V=0) 3 0.187572D+01 0.273169 0.628995 Vib (V=0) 4 0.158610D+01 0.200330 0.461276 Vib (V=0) 5 0.134053D+01 0.127277 0.293066 Vib (V=0) 6 0.117266D+01 0.069171 0.159272 Vib (V=0) 7 0.112228D+01 0.050101 0.115362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511567 17.296023 Rotational 0.153862D+06 5.187132 11.943813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017486 0.000024421 -0.000020797 2 6 -0.000029000 -0.000000461 -0.000018976 3 6 0.000004872 0.000002062 -0.000001168 4 6 0.000028373 0.000069318 -0.000046047 5 8 0.000016897 -0.000027886 0.000035515 6 8 -0.000018365 -0.000027860 0.000015252 7 1 -0.000013610 -0.000014208 0.000015759 8 1 0.000002291 -0.000006008 0.000012138 9 1 -0.000008759 -0.000018310 0.000003134 10 1 0.000003267 0.000005075 0.000000113 11 1 0.000001343 0.000000055 0.000001387 12 1 -0.000002876 -0.000000553 0.000000536 13 1 -0.000000090 -0.000002303 0.000002149 14 1 -0.000001830 -0.000003343 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069318 RMS 0.000019078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032034 RMS 0.000010533 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. Eigenvalues --- 0.00057 0.00291 0.00390 0.02149 0.05221 Eigenvalues --- 0.05338 0.05603 0.05684 0.06685 0.06711 Eigenvalues --- 0.07251 0.11456 0.13980 0.15009 0.15055 Eigenvalues --- 0.15111 0.15706 0.16405 0.19386 0.24631 Eigenvalues --- 0.27731 0.27776 0.30078 0.34764 0.37475 Eigenvalues --- 0.37477 0.37738 0.37812 0.37879 0.38339 Eigenvalues --- 0.38493 0.39167 0.39664 0.42154 0.53958 Eigenvalues --- 1.066801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 80.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094742 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84366 0.00000 0.00000 -0.00002 -0.00002 2.84364 R2 2.04830 0.00000 0.00000 -0.00002 -0.00002 2.04828 R3 2.04048 -0.00001 0.00000 -0.00003 -0.00003 2.04045 R4 2.04822 0.00001 0.00000 0.00006 0.00006 2.04828 R5 2.86105 0.00000 0.00000 0.00001 0.00001 2.86107 R6 2.69121 -0.00003 0.00000 -0.00011 -0.00011 2.69110 R7 2.04361 0.00000 0.00000 0.00001 0.00001 2.04362 R8 2.04360 0.00000 0.00000 0.00002 0.00002 2.04362 R9 2.05071 0.00000 0.00000 -0.00001 -0.00001 2.05071 R10 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R11 2.04861 0.00000 0.00000 0.00001 0.00001 2.04862 R12 2.50480 0.00003 0.00000 0.00010 0.00010 2.50491 R13 2.24581 -0.00003 0.00000 -0.00005 -0.00005 2.24576 A1 1.91513 0.00001 0.00000 0.00014 0.00014 1.91527 A2 1.91293 0.00000 0.00000 0.00007 0.00007 1.91301 A3 1.91549 0.00000 0.00000 -0.00022 -0.00022 1.91527 A4 1.92055 0.00001 0.00000 0.00025 0.00025 1.92080 A5 1.87865 -0.00002 0.00000 -0.00022 -0.00022 1.87843 A6 1.92083 0.00001 0.00000 -0.00003 -0.00003 1.92080 A7 1.87520 0.00000 0.00000 0.00003 0.00003 1.87523 A8 1.94973 0.00000 0.00000 0.00001 0.00001 1.94975 A9 1.94980 0.00000 0.00000 -0.00005 -0.00005 1.94975 A10 1.90243 0.00000 0.00000 0.00005 0.00005 1.90248 A11 1.90248 0.00000 0.00000 0.00001 0.00001 1.90248 A12 1.88345 0.00000 0.00000 -0.00005 -0.00005 1.88340 A13 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A14 1.93369 0.00000 0.00000 0.00003 0.00003 1.93372 A15 1.93371 0.00000 0.00000 0.00001 0.00001 1.93372 A16 1.89279 0.00000 0.00000 -0.00001 -0.00001 1.89278 A17 1.89280 0.00000 0.00000 -0.00002 -0.00002 1.89278 A18 1.89177 0.00000 0.00000 -0.00002 -0.00002 1.89175 A19 1.94511 -0.00003 0.00000 -0.00013 -0.00013 1.94497 A20 2.18174 0.00003 0.00000 0.00016 0.00016 2.18189 A21 2.15634 0.00000 0.00000 -0.00002 -0.00002 2.15632 A22 2.05004 0.00001 0.00000 0.00003 0.00003 2.05006 D1 -1.03206 0.00001 0.00000 0.00172 0.00172 -1.03033 D2 2.10917 0.00002 0.00000 0.00209 0.00209 2.11126 D3 3.14031 -0.00001 0.00000 0.00128 0.00128 -3.14159 D4 -0.00165 0.00000 0.00000 0.00165 0.00165 0.00000 D5 1.02892 -0.00001 0.00000 0.00141 0.00141 1.03033 D6 -2.11304 0.00000 0.00000 0.00178 0.00178 -2.11126 D7 3.14134 0.00000 0.00000 0.00025 0.00025 -3.14159 D8 1.04995 0.00000 0.00000 0.00023 0.00023 1.05019 D9 -1.05042 0.00000 0.00000 0.00024 0.00024 -1.05018 D10 1.05566 0.00000 0.00000 0.00016 0.00016 1.05582 D11 -1.03573 0.00000 0.00000 0.00014 0.00014 -1.03559 D12 -3.13610 0.00000 0.00000 0.00015 0.00015 -3.13595 D13 -1.05607 0.00000 0.00000 0.00025 0.00025 -1.05582 D14 3.13573 0.00000 0.00000 0.00023 0.00023 3.13596 D15 1.03535 0.00000 0.00000 0.00024 0.00024 1.03559 D16 3.14095 0.00000 0.00000 0.00064 0.00064 -3.14159 D17 -1.02659 0.00000 0.00000 0.00071 0.00071 -1.02588 D18 1.02520 0.00000 0.00000 0.00068 0.00068 1.02588 D19 3.14126 0.00001 0.00000 0.00033 0.00033 -3.14159 D20 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002994 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-2.702244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-2-5\Freq\RHF\6-31G(d)\C4H8O2\CGR061\18-Feb-2011\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq\\Gaussia n input\\0,1\C,26.8432057389,-16.4831466913,12.1146205688\C,29.5079611 914,-18.1120234282,14.0529659718\C,29.4437934978,-19.5516628901,14.517 2160736\C,28.1543967471,-16.6212657077,12.8399699759\O,28.3063858685,- 17.8399452447,13.3385953194\O,28.9618449712,-15.7574467808,12.95916532 9\H,26.7942068118,-17.2041879715,11.3068014812\H,26.7498353306,-15.481 3886786,11.7226006334\H,26.0250812974,-16.6943840539,12.7934668137\H,3 0.3525589683,-17.9395183051,13.3999785901\H,29.5856517298,-17.42622403 64,14.8855073849\H,30.344293208,-19.8023899915,15.0684645929\H,29.3602 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 2 minutes 20.1 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 09:45:04 2011.