Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79451 0.5772 -0.13058 C -0.10561 1.82238 0.38686 C -1.18664 2.61051 0.27772 H -2.24985 -0.13778 -0.78355 H -2.06391 0.34752 0.87916 H 0.8054 2.08942 0.88045 H -1.26951 3.60217 0.67096 O -2.20927 1.92178 -0.4381 O -0.35927 0.57301 -0.25132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.07 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.3423 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.4257 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,8) 1.4257 estimate D2E/DX2 ! ! A1 A(4,1,5) 108.984 estimate D2E/DX2 ! ! A2 A(4,1,8) 111.7742 estimate D2E/DX2 ! ! A3 A(4,1,9) 111.7742 estimate D2E/DX2 ! ! A4 A(5,1,8) 109.2308 estimate D2E/DX2 ! ! A5 A(5,1,9) 109.2308 estimate D2E/DX2 ! ! A6 A(8,1,9) 105.7696 estimate D2E/DX2 ! ! A7 A(3,2,6) 125.217 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5643 estimate D2E/DX2 ! ! A9 A(6,2,9) 125.2183 estimate D2E/DX2 ! ! A10 A(2,3,7) 125.217 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.5643 estimate D2E/DX2 ! ! A12 A(7,3,8) 125.2183 estimate D2E/DX2 ! ! A13 A(1,8,3) 97.887 estimate D2E/DX2 ! ! A14 A(1,9,2) 97.887 estimate D2E/DX2 ! ! D1 D(4,1,8,3) -163.8476 estimate D2E/DX2 ! ! D2 D(5,1,8,3) 75.4657 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -41.9856 estimate D2E/DX2 ! ! D4 D(4,1,9,2) 163.8476 estimate D2E/DX2 ! ! D5 D(5,1,9,2) -75.4657 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 41.9856 estimate D2E/DX2 ! ! D7 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,8) -179.7806 estimate D2E/DX2 ! ! D9 D(9,2,3,7) 179.7806 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -25.3652 estimate D2E/DX2 ! ! D12 D(6,2,9,1) 154.4154 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 25.3652 estimate D2E/DX2 ! ! D14 D(7,3,8,1) -154.4154 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794510 0.577202 -0.130577 2 6 0 -0.105614 1.822377 0.386861 3 6 0 -1.186637 2.610514 0.277717 4 1 0 -2.249850 -0.137776 -0.783548 5 1 0 -2.063911 0.347520 0.879160 6 1 0 0.805404 2.089421 0.880454 7 1 0 -1.269514 3.602174 0.670962 8 8 0 -2.209273 1.921784 -0.438104 9 8 0 -0.359273 0.573011 -0.251320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161150 0.000000 3 C 2.161150 1.342268 0.000000 4 H 1.070000 3.132061 3.132061 0.000000 5 H 1.070000 2.500497 2.500497 1.742034 0.000000 6 H 3.173096 1.070000 2.145473 4.130846 3.356663 7 H 3.173096 2.145473 1.070000 4.130846 3.356663 8 O 1.440313 2.261820 1.425669 2.088723 2.057820 9 O 1.440313 1.425669 2.261820 2.088723 2.057820 6 7 8 9 6 H 0.000000 7 H 2.576353 0.000000 8 O 3.294688 2.221910 0.000000 9 O 2.221910 3.294688 2.297080 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458364 -1.006500 0.000000 2 6 0 0.152809 0.954779 0.671134 3 6 0 0.152809 0.954779 -0.671134 4 1 0 -0.320903 -2.067634 0.000000 5 1 0 -1.506498 -0.791292 0.000000 6 1 0 0.149462 1.828935 1.288176 7 1 0 0.149462 1.828935 -1.288176 8 8 0 0.152809 -0.388581 -1.148540 9 8 0 0.152809 -0.388581 1.148540 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9019952 8.3387911 4.6418820 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.866182062728 -1.902009288644 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.288767762224 1.804271435914 1.268259136977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.288767762224 1.804271435914 -1.268259136977 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -0.606419587976 -3.907261286687 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -2.846868864285 -1.495325220518 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.282441679466 3.456185533647 2.434300295777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.282441679466 3.456185533647 -2.434300295777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 0.288767762224 -0.734311628727 -2.170425722757 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.288767762224 -0.734311628727 2.170425722757 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.7764781117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 10 Cut=1.00D-07 Err=5.83D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.600633549491E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.20523 -1.07786 -0.98443 -0.90388 -0.78810 Alpha occ. eigenvalues -- -0.67113 -0.65443 -0.59609 -0.56706 -0.51830 Alpha occ. eigenvalues -- -0.50668 -0.45860 -0.44186 -0.33928 Alpha virt. eigenvalues -- 0.01217 0.05791 0.06735 0.09935 0.13342 Alpha virt. eigenvalues -- 0.16411 0.17629 0.18386 0.19172 0.19447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20523 -1.07786 -0.98443 -0.90388 -0.78810 1 1 C 1S 0.37256 0.00000 -0.33485 0.52131 0.00000 2 1PX 0.09690 0.00000 -0.02866 -0.13437 0.00000 3 1PY 0.17515 0.00000 0.06718 -0.12230 0.00000 4 1PZ 0.00000 -0.27700 0.00000 0.00000 -0.25998 5 2 C 1S 0.29890 -0.14057 0.49389 0.11047 0.38223 6 1PX -0.02148 0.00693 0.01365 -0.04382 0.00925 7 1PY -0.17466 0.14176 0.10395 0.14932 0.02256 8 1PZ -0.08843 -0.10511 -0.16973 -0.16071 0.27090 9 3 C 1S 0.29890 0.14057 0.49389 0.11047 -0.38223 10 1PX -0.02148 -0.00693 0.01365 -0.04382 -0.00925 11 1PY -0.17466 -0.14176 0.10395 0.14932 -0.02256 12 1PZ 0.08843 -0.10511 0.16973 0.16071 0.27090 13 4 H 1S 0.10030 0.00000 -0.18311 0.29171 0.00000 14 5 H 1S 0.14497 0.00000 -0.12598 0.29544 0.00000 15 6 H 1S 0.05986 -0.04364 0.21663 0.06266 0.28162 16 7 H 1S 0.05986 0.04364 0.21663 0.06266 -0.28162 17 8 O 1S 0.45437 0.62755 -0.18894 -0.36998 0.11286 18 1PX -0.06611 -0.05483 0.06122 -0.11373 -0.08265 19 1PY 0.07815 0.06632 0.21259 -0.15689 -0.37934 20 1PZ 0.21537 0.08693 -0.03564 0.14428 0.05783 21 9 O 1S 0.45437 -0.62755 -0.18894 -0.36998 -0.11286 22 1PX -0.06611 0.05483 0.06122 -0.11373 0.08265 23 1PY 0.07815 -0.06632 0.21259 -0.15689 0.37934 24 1PZ -0.21537 0.08693 0.03564 -0.14428 0.05783 6 7 8 9 10 O O O O O Eigenvalues -- -0.67113 -0.65443 -0.59609 -0.56706 -0.51830 1 1 C 1S 0.04465 -0.06351 0.00000 -0.09101 0.00000 2 1PX 0.06075 0.53307 0.00000 0.02598 0.00000 3 1PY -0.32316 -0.04301 0.00000 0.47952 0.00000 4 1PZ 0.00000 0.00000 0.40777 0.00000 -0.19191 5 2 C 1S 0.09509 -0.00927 0.17328 -0.05054 -0.02032 6 1PX 0.05195 0.13402 -0.05764 -0.23321 0.07511 7 1PY 0.34130 0.04862 0.29011 0.24492 0.27851 8 1PZ 0.15042 -0.26932 0.10062 -0.05207 0.04015 9 3 C 1S 0.09509 -0.00927 -0.17328 -0.05054 0.02032 10 1PX 0.05195 0.13402 0.05764 -0.23321 -0.07511 11 1PY 0.34130 0.04862 -0.29011 0.24492 -0.27851 12 1PZ -0.15042 0.26932 0.10062 0.05207 0.04015 13 4 H 1S 0.23770 0.03892 0.00000 -0.39537 0.00000 14 5 H 1S -0.04764 -0.38118 0.00000 -0.00160 0.00000 15 6 H 1S 0.27875 -0.08253 0.29266 0.08154 0.17386 16 7 H 1S 0.27875 -0.08253 -0.29266 0.08154 -0.17386 17 8 O 1S 0.25562 -0.01629 0.11755 0.06754 -0.20254 18 1PX 0.07471 0.20684 0.28512 -0.30891 -0.29823 19 1PY -0.21514 -0.27766 0.28848 -0.27380 0.28604 20 1PZ -0.26419 0.24834 -0.15888 0.03400 0.39286 21 9 O 1S 0.25562 -0.01629 -0.11755 0.06754 0.20254 22 1PX 0.07471 0.20684 -0.28512 -0.30891 0.29823 23 1PY -0.21514 -0.27766 -0.28848 -0.27380 -0.28604 24 1PZ 0.26419 -0.24834 -0.15888 -0.03400 0.39286 11 12 13 14 15 O O O O V Eigenvalues -- -0.50668 -0.45860 -0.44186 -0.33928 0.01217 1 1 C 1S 0.10344 0.06247 0.00000 -0.00095 0.00000 2 1PX 0.29484 -0.28599 0.00000 -0.09452 0.00000 3 1PY 0.12224 0.32660 0.00000 0.03068 0.00000 4 1PZ 0.00000 0.00000 -0.08418 0.00000 0.24833 5 2 C 1S -0.02362 -0.04264 -0.06234 -0.01215 0.00494 6 1PX 0.01703 0.43888 -0.15289 -0.47873 0.65732 7 1PY 0.04143 0.09828 -0.00542 0.01233 -0.04804 8 1PZ 0.48191 0.02853 0.01850 0.02802 0.05106 9 3 C 1S -0.02362 -0.04264 0.06234 -0.01215 -0.00494 10 1PX 0.01703 0.43888 0.15289 -0.47873 -0.65732 11 1PY 0.04143 0.09828 0.00542 0.01233 0.04804 12 1PZ -0.48191 -0.02853 0.01850 -0.02802 0.05106 13 4 H 1S -0.00079 -0.28467 0.00000 -0.05652 0.00000 14 5 H 1S -0.15340 0.34391 0.00000 0.17975 0.00000 15 6 H 1S 0.24594 0.05793 -0.04503 0.02705 -0.03506 16 7 H 1S 0.24594 0.05793 0.04503 0.02705 0.03506 17 8 O 1S -0.15058 0.02549 -0.03892 0.01446 0.06236 18 1PX -0.00893 0.28145 0.49277 0.48681 0.10331 19 1PY 0.12521 -0.10149 -0.10713 -0.04889 -0.04206 20 1PZ 0.31342 0.07575 0.45933 0.08205 0.12079 21 9 O 1S -0.15058 0.02549 0.03892 0.01446 -0.06236 22 1PX -0.00893 0.28145 -0.49277 0.48681 -0.10331 23 1PY 0.12521 -0.10149 0.10713 -0.04889 0.04206 24 1PZ -0.31342 -0.07575 0.45933 -0.08205 0.12079 16 17 18 19 20 V V V V V Eigenvalues -- 0.05791 0.06735 0.09935 0.13342 0.16411 1 1 C 1S 0.00000 -0.26790 0.35007 0.00000 0.00000 2 1PX 0.00000 -0.28806 0.32182 0.00000 0.00000 3 1PY 0.00000 -0.23671 0.37204 0.00000 0.00000 4 1PZ 0.57912 0.00000 0.00000 0.49538 -0.05284 5 2 C 1S 0.14491 -0.19533 -0.13050 -0.25266 -0.43712 6 1PX -0.17588 -0.00379 -0.00864 -0.06603 -0.01239 7 1PY -0.25849 0.31582 0.29114 0.29436 -0.03781 8 1PZ 0.18819 -0.15303 -0.12133 -0.16172 0.53985 9 3 C 1S -0.14491 -0.19533 -0.13050 0.25266 0.43712 10 1PX 0.17588 -0.00379 -0.00864 0.06603 0.01239 11 1PY 0.25849 0.31582 0.29114 -0.29436 0.03781 12 1PZ 0.18819 0.15303 0.12133 -0.16172 0.53985 13 4 H 1S 0.00000 0.13643 0.09785 0.00000 0.00000 14 5 H 1S 0.00000 0.01109 -0.04973 0.00000 0.00000 15 6 H 1S -0.14219 0.02605 -0.09560 0.11808 0.07886 16 7 H 1S 0.14219 0.02605 -0.09560 -0.11808 -0.07886 17 8 O 1S 0.17636 0.16107 -0.00701 -0.00973 0.00764 18 1PX -0.21969 -0.06610 0.10127 -0.13450 0.00871 19 1PY 0.09716 0.24340 0.35526 -0.40061 0.00582 20 1PZ 0.26291 0.36562 -0.22242 0.06071 -0.09009 21 9 O 1S -0.17636 0.16107 -0.00701 0.00973 -0.00764 22 1PX 0.21969 -0.06610 0.10127 0.13450 -0.00871 23 1PY -0.09716 0.24340 0.35526 0.40061 -0.00582 24 1PZ 0.26291 -0.36562 0.22242 0.06071 -0.09009 21 22 23 24 V V V V Eigenvalues -- 0.17629 0.18386 0.19172 0.19447 1 1 C 1S -0.11080 -0.49166 -0.00835 0.00000 2 1PX 0.50876 0.17676 0.17006 0.00000 3 1PY -0.37686 0.39136 -0.03808 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.01589 5 2 C 1S 0.04808 0.02362 -0.28681 -0.15452 6 1PX 0.00495 0.01361 0.00031 0.00282 7 1PY 0.08827 -0.02503 -0.23045 -0.40054 8 1PZ 0.03723 0.03418 -0.25522 -0.21879 9 3 C 1S 0.04808 0.02362 -0.28681 0.15452 10 1PX 0.00495 0.01361 0.00031 -0.00282 11 1PY 0.08827 -0.02503 -0.23045 0.40054 12 1PZ -0.03723 -0.03418 0.25522 -0.21879 13 4 H 1S -0.36157 0.64122 -0.05167 0.00000 14 5 H 1S 0.61945 0.38161 0.14898 0.00000 15 6 H 1S -0.12863 -0.01780 0.51298 0.50919 16 7 H 1S -0.12863 -0.01780 0.51298 -0.50919 17 8 O 1S 0.00501 -0.02850 -0.02096 0.04414 18 1PX -0.06137 -0.02007 -0.00950 -0.00185 19 1PY 0.06448 -0.06655 0.05775 0.05878 20 1PZ 0.01390 -0.00604 -0.06948 0.05487 21 9 O 1S 0.00501 -0.02850 -0.02096 -0.04414 22 1PX -0.06137 -0.02007 -0.00950 0.00185 23 1PY 0.06448 -0.06655 0.05775 -0.05878 24 1PZ -0.01390 0.00604 0.06948 0.05487 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10321 2 1PX -0.09027 0.98890 3 1PY -0.08663 -0.11776 1.01784 4 1PZ 0.00000 0.00000 0.00000 0.70902 5 2 C 1S 0.01581 0.01174 0.00054 0.03874 1.11974 6 1PX 0.01850 -0.00657 -0.00227 -0.05874 -0.00352 7 1PY -0.04352 -0.00803 0.00146 0.04035 0.12716 8 1PZ 0.04055 0.02677 -0.00030 -0.01909 0.02453 9 3 C 1S 0.01581 0.01174 0.00054 -0.03874 0.31900 10 1PX 0.01850 -0.00657 -0.00227 0.05874 -0.00583 11 1PY -0.04352 -0.00803 0.00146 -0.04035 -0.00742 12 1PZ -0.04055 -0.02677 0.00030 -0.01909 0.51063 13 4 H 1S 0.55413 0.17441 -0.78657 0.00000 0.05367 14 5 H 1S 0.55577 -0.77749 0.22181 0.00000 -0.00079 15 6 H 1S 0.04345 0.03923 0.03951 0.05727 0.62023 16 7 H 1S 0.04345 0.03923 0.03951 -0.05727 -0.03484 17 8 O 1S 0.06395 0.10941 0.10596 -0.22619 0.01361 18 1PX -0.13981 -0.03048 -0.13792 0.33738 0.00374 19 1PY -0.16851 -0.15015 -0.04402 0.30402 0.01095 20 1PZ 0.34760 0.36542 0.34850 -0.43593 -0.06464 21 9 O 1S 0.06395 0.10941 0.10596 0.22619 0.08626 22 1PX -0.13981 -0.03048 -0.13792 -0.33738 0.00028 23 1PY -0.16851 -0.15015 -0.04402 -0.30402 0.42480 24 1PZ -0.34760 -0.36542 -0.34850 -0.43593 -0.15239 6 7 8 9 10 6 1PX 1.06434 7 1PY 0.01981 0.87266 8 1PZ -0.01207 0.10779 0.98137 9 3 C 1S -0.00583 -0.00742 -0.51063 1.11974 10 1PX 0.93446 -0.00505 0.00328 -0.00352 1.06434 11 1PY -0.00505 0.14320 -0.01815 0.12716 0.01981 12 1PZ -0.00328 0.01815 -0.59530 -0.02453 0.01207 13 4 H 1S -0.01112 -0.07103 0.02221 0.05367 -0.01112 14 5 H 1S -0.01738 0.00036 -0.00484 -0.00079 -0.01738 15 6 H 1S 0.01074 0.56493 0.49037 -0.03484 -0.01077 16 7 H 1S -0.01077 0.02999 0.02447 0.62023 0.01074 17 8 O 1S -0.01945 0.02920 -0.02635 0.08626 0.02313 18 1PX -0.22822 -0.03705 0.02385 0.00028 0.23304 19 1PY 0.04550 -0.01914 0.04752 0.42480 -0.02725 20 1PZ -0.06185 0.01271 0.05148 0.15239 0.05985 21 9 O 1S 0.02313 -0.24845 0.10330 0.01361 -0.01945 22 1PX 0.23304 0.01353 -0.01298 0.00374 -0.22822 23 1PY -0.02725 -0.67826 0.33234 0.01095 0.04550 24 1PZ -0.05985 0.28513 0.00778 0.06464 0.06185 11 12 13 14 15 11 1PY 0.87266 12 1PZ -0.10779 0.98137 13 4 H 1S -0.07103 -0.02221 0.85449 14 5 H 1S 0.00036 0.00484 -0.01935 0.89172 15 6 H 1S 0.02999 -0.02447 -0.00558 0.01001 0.81858 16 7 H 1S 0.56493 -0.49037 -0.00558 0.01001 0.02211 17 8 O 1S -0.24845 -0.10330 -0.00457 0.01751 0.02272 18 1PX 0.01353 0.01298 -0.02141 0.10572 -0.00691 19 1PY -0.67826 -0.33234 0.00201 -0.01636 0.06873 20 1PZ -0.28513 0.00778 -0.04561 -0.02214 0.04030 21 9 O 1S 0.02920 0.02635 -0.00457 0.01751 0.00137 22 1PX -0.03705 -0.02385 -0.02141 0.10572 0.03900 23 1PY -0.01914 -0.04752 0.00201 -0.01636 -0.04829 24 1PZ -0.01271 0.05148 0.04561 0.02214 0.01417 16 17 18 19 20 16 7 H 1S 0.81858 17 8 O 1S 0.00137 1.87128 18 1PX 0.03900 0.08380 1.80802 19 1PY -0.04829 -0.11754 -0.08970 1.25488 20 1PZ -0.01417 -0.23438 0.20219 -0.01221 1.42654 21 9 O 1S 0.02272 0.01965 -0.04023 -0.03335 -0.01421 22 1PX -0.00691 -0.04023 0.11644 0.02283 -0.01514 23 1PY 0.06873 -0.03335 0.02283 -0.04437 -0.01684 24 1PZ -0.04030 0.01421 0.01514 0.01684 0.17935 21 22 23 24 21 9 O 1S 1.87128 22 1PX 0.08380 1.80802 23 1PY -0.11754 -0.08970 1.25488 24 1PZ 0.23438 -0.20219 0.01221 1.42654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10321 2 1PX 0.00000 0.98890 3 1PY 0.00000 0.00000 1.01784 4 1PZ 0.00000 0.00000 0.00000 0.70902 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06434 7 1PY 0.00000 0.87266 8 1PZ 0.00000 0.00000 0.98137 9 3 C 1S 0.00000 0.00000 0.00000 1.11974 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06434 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.87266 12 1PZ 0.00000 0.98137 13 4 H 1S 0.00000 0.00000 0.85449 14 5 H 1S 0.00000 0.00000 0.00000 0.89172 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81858 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.81858 17 8 O 1S 0.00000 1.87128 18 1PX 0.00000 0.00000 1.80802 19 1PY 0.00000 0.00000 0.00000 1.25488 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.42654 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.87128 22 1PX 0.00000 1.80802 23 1PY 0.00000 0.00000 1.25488 24 1PZ 0.00000 0.00000 0.00000 1.42654 Gross orbital populations: 1 1 1 C 1S 1.10321 2 1PX 0.98890 3 1PY 1.01784 4 1PZ 0.70902 5 2 C 1S 1.11974 6 1PX 1.06434 7 1PY 0.87266 8 1PZ 0.98137 9 3 C 1S 1.11974 10 1PX 1.06434 11 1PY 0.87266 12 1PZ 0.98137 13 4 H 1S 0.85449 14 5 H 1S 0.89172 15 6 H 1S 0.81858 16 7 H 1S 0.81858 17 8 O 1S 1.87128 18 1PX 1.80802 19 1PY 1.25488 20 1PZ 1.42654 21 9 O 1S 1.87128 22 1PX 1.80802 23 1PY 1.25488 24 1PZ 1.42654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.818971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.038111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.038111 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891716 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818578 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.818578 0.000000 0.000000 8 O 0.000000 6.360722 0.000000 9 O 0.000000 0.000000 6.360722 Mulliken charges: 1 1 C 0.181029 2 C -0.038111 3 C -0.038111 4 H 0.145510 5 H 0.108284 6 H 0.181422 7 H 0.181422 8 O -0.360722 9 O -0.360722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.434822 2 C 0.143311 3 C 0.143311 8 O -0.360722 9 O -0.360722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5606 Y= 1.0936 Z= 0.0000 Tot= 1.9057 N-N= 1.177764781117D+02 E-N=-2.009708847800D+02 KE=-1.527632059010D+01 Symmetry A' KE=-1.028921827925D+01 Symmetry A" KE=-4.987102310848D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.205229 -0.994180 2 O -1.077860 -0.815962 3 O -0.984432 -0.887561 4 O -0.903883 -0.770947 5 O -0.788105 -0.663703 6 O -0.671130 -0.548183 7 O -0.654431 -0.513946 8 O -0.596091 -0.457864 9 O -0.567062 -0.436885 10 O -0.518301 -0.327425 11 O -0.506680 -0.387127 12 O -0.458603 -0.383616 13 O -0.441855 -0.228598 14 O -0.339276 -0.222164 15 V 0.012170 -0.220906 16 V 0.057908 -0.127976 17 V 0.067348 -0.102839 18 V 0.099353 -0.085640 19 V 0.133420 -0.063115 20 V 0.164107 -0.141964 21 V 0.176291 -0.207163 22 V 0.183862 -0.220721 23 V 0.191716 -0.209221 24 V 0.194468 -0.190453 Total kinetic energy from orbitals=-1.527632059010D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016467888 -0.024921195 -0.016850723 2 6 0.013791958 0.004166045 -0.001359283 3 6 0.000018618 0.014207724 -0.002749895 4 1 -0.000877287 -0.003549668 -0.016943226 5 1 -0.005714527 -0.005008435 0.020433464 6 1 0.007163188 -0.015228258 -0.006780484 7 1 -0.015643654 0.001399444 -0.009083155 8 8 0.001933520 0.019520532 0.015966842 9 8 0.015796071 0.009413812 0.017366461 ------------------------------------------------------------------- Cartesian Forces: Max 0.024921195 RMS 0.012632393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024886648 RMS 0.011141331 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01840 0.02168 0.02184 0.02483 0.07876 Eigenvalues --- 0.10091 0.11442 0.11739 0.16000 0.16000 Eigenvalues --- 0.21354 0.22295 0.36456 0.36993 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38814 0.41395 Eigenvalues --- 0.53828 RFO step: Lambda=-2.54531617D-02 EMin= 1.83971985D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10474685 RMS(Int)= 0.00679998 Iteration 2 RMS(Cart)= 0.00737605 RMS(Int)= 0.00203294 Iteration 3 RMS(Cart)= 0.00002805 RMS(Int)= 0.00203276 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00203276 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01308 0.00000 0.03290 0.03290 2.05490 R2 2.02201 0.02180 0.00000 0.05480 0.05480 2.07681 R3 2.72180 0.01601 0.00000 0.04331 0.04327 2.76507 R4 2.72180 0.01601 0.00000 0.04331 0.04327 2.76507 R5 2.53652 0.02489 0.00000 0.03730 0.03735 2.57387 R6 2.02201 -0.00083 0.00000 -0.00209 -0.00209 2.01992 R7 2.69412 -0.00128 0.00000 -0.00500 -0.00499 2.68914 R8 2.02201 -0.00083 0.00000 -0.00209 -0.00209 2.01992 R9 2.69412 -0.00128 0.00000 -0.00500 -0.00499 2.68914 A1 1.90213 0.00489 0.00000 0.04566 0.04548 1.94761 A2 1.95083 0.00463 0.00000 -0.00372 -0.00347 1.94736 A3 1.95083 0.00463 0.00000 -0.00372 -0.00347 1.94736 A4 1.90644 0.00052 0.00000 -0.00262 -0.00098 1.90546 A5 1.90644 0.00052 0.00000 -0.00262 -0.00098 1.90546 A6 1.84603 -0.01576 0.00000 -0.03545 -0.04104 1.80499 A7 2.18545 0.02051 0.00000 0.09992 0.10100 2.28645 A8 1.91226 -0.00480 0.00000 -0.00455 -0.00678 1.90548 A9 2.18547 -0.01570 0.00000 -0.09532 -0.09426 2.09121 A10 2.18545 0.02051 0.00000 0.09992 0.10100 2.28645 A11 1.91226 -0.00480 0.00000 -0.00455 -0.00678 1.90548 A12 2.18547 -0.01570 0.00000 -0.09532 -0.09426 2.09121 A13 1.70845 0.01647 0.00000 0.09978 0.09575 1.80420 A14 1.70845 0.01647 0.00000 0.09978 0.09575 1.80420 D1 -2.85968 0.01235 0.00000 0.20165 0.20189 -2.65778 D2 1.31713 0.00290 0.00000 0.14854 0.14740 1.46452 D3 -0.73279 0.01054 0.00000 0.17205 0.17040 -0.56239 D4 2.85968 -0.01235 0.00000 -0.20165 -0.20189 2.65778 D5 -1.31713 -0.00290 0.00000 -0.14854 -0.14740 -1.46452 D6 0.73279 -0.01054 0.00000 -0.17205 -0.17040 0.56239 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13776 -0.00153 0.00000 -0.01541 -0.01393 3.13149 D9 3.13776 0.00153 0.00000 0.01541 0.01393 -3.13149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.44271 0.00142 0.00000 0.08029 0.08533 -0.35737 D12 2.69506 0.00305 0.00000 0.09624 0.09795 2.79301 D13 0.44271 -0.00142 0.00000 -0.08029 -0.08533 0.35737 D14 -2.69506 -0.00305 0.00000 -0.09624 -0.09795 -2.79301 Item Value Threshold Converged? Maximum Force 0.024887 0.000450 NO RMS Force 0.011141 0.000300 NO Maximum Displacement 0.252593 0.001800 NO RMS Displacement 0.102988 0.001200 NO Predicted change in Energy=-1.649120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826705 0.535058 -0.116031 2 6 0 -0.066885 1.861391 0.406536 3 6 0 -1.163827 2.661134 0.295784 4 1 0 -2.218996 -0.111251 -0.897599 5 1 0 -2.161472 0.213853 0.880240 6 1 0 0.904988 2.055475 0.806953 7 1 0 -1.321594 3.678801 0.582148 8 8 0 -2.214261 1.930210 -0.326596 9 8 0 -0.364425 0.581557 -0.139829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264774 0.000000 3 C 2.264774 1.362034 0.000000 4 H 1.087408 3.197447 3.197447 0.000000 5 H 1.098998 2.706671 2.706671 1.808235 0.000000 6 H 3.259710 1.068896 2.215426 4.166471 3.577725 7 H 3.259710 2.215426 1.068896 4.166471 3.577725 8 O 1.463212 2.270120 1.423031 2.119819 2.098838 9 O 1.463212 1.423031 2.270120 2.119819 2.098838 6 7 8 9 6 H 0.000000 7 H 2.764668 0.000000 8 O 3.321195 2.163386 0.000000 9 O 2.163386 3.321195 2.296876 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374571 -1.109637 0.000000 2 6 0 0.123400 0.992133 0.681017 3 6 0 0.123400 0.992133 -0.681017 4 1 0 0.002422 -2.129605 0.000000 5 1 0 -1.473285 -1.084614 0.000000 6 1 0 0.131548 1.798749 1.382334 7 1 0 0.131548 1.798749 -1.382334 8 8 0 0.123400 -0.351941 -1.148438 9 8 0 0.123400 -0.351941 1.148438 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5114311 8.3583305 4.4620875 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.9401252687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.000000 0.000000 -0.032179 Ang= -3.69 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 11 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.765574249653E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002865876 0.003543018 -0.002800809 2 6 -0.018348187 0.008581154 -0.005810225 3 6 0.014330709 -0.015243930 -0.002510831 4 1 0.004121003 0.004633860 -0.007355207 5 1 0.000149094 0.000571050 0.002646875 6 1 0.000949516 -0.008819520 -0.004884656 7 1 -0.007983760 -0.002306568 -0.005786596 8 8 0.001133091 0.005121791 0.013167450 9 8 0.002782659 0.003919146 0.013333997 ------------------------------------------------------------------- Cartesian Forces: Max 0.018348187 RMS 0.007754351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011651259 RMS 0.005429264 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-02 DEPred=-1.65D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 5.0454D-01 1.6068D+00 Trust test= 1.00D+00 RLast= 5.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01671 0.02059 0.02260 0.02566 0.07913 Eigenvalues --- 0.09230 0.11110 0.11446 0.12466 0.15999 Eigenvalues --- 0.21757 0.25126 0.36300 0.37004 0.37116 Eigenvalues --- 0.37230 0.37230 0.37376 0.39517 0.44421 Eigenvalues --- 0.62113 RFO step: Lambda=-1.19931146D-02 EMin= 1.67083465D-02 Quartic linear search produced a step of 0.61507. Iteration 1 RMS(Cart)= 0.09948109 RMS(Int)= 0.02151768 Iteration 2 RMS(Cart)= 0.02066960 RMS(Int)= 0.00413784 Iteration 3 RMS(Cart)= 0.00043098 RMS(Int)= 0.00411356 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00411356 ClnCor: largest displacement from symmetrization is 6.64D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 0.00105 0.02023 -0.00895 0.01129 2.06619 R2 2.07681 0.00219 0.03370 -0.01318 0.02052 2.09733 R3 2.76507 -0.00571 0.02662 -0.03167 -0.00647 2.75860 R4 2.76507 -0.00571 0.02662 -0.03167 -0.00647 2.75860 R5 2.57387 -0.01124 0.02297 -0.04917 -0.02441 2.54946 R6 2.01992 -0.00257 -0.00128 -0.00911 -0.01039 2.00953 R7 2.68914 -0.01165 -0.00307 -0.04097 -0.04342 2.64572 R8 2.01992 -0.00257 -0.00128 -0.00911 -0.01039 2.00953 R9 2.68914 -0.01165 -0.00307 -0.04097 -0.04342 2.64572 A1 1.94761 0.00546 0.02797 0.04502 0.07289 2.02050 A2 1.94736 -0.00233 -0.00213 -0.04379 -0.04336 1.90400 A3 1.94736 -0.00233 -0.00213 -0.04379 -0.04336 1.90400 A4 1.90546 -0.00164 -0.00060 -0.01127 -0.00894 1.89651 A5 1.90546 -0.00164 -0.00060 -0.01127 -0.00894 1.89651 A6 1.80499 0.00211 -0.02524 0.06594 0.02813 1.83311 A7 2.28645 0.00836 0.06212 0.03137 0.09586 2.38231 A8 1.90548 0.00267 -0.00417 0.02743 0.01815 1.92363 A9 2.09121 -0.01103 -0.05798 -0.05900 -0.11462 1.97660 A10 2.28645 0.00836 0.06212 0.03137 0.09586 2.38231 A11 1.90548 0.00267 -0.00417 0.02743 0.01815 1.92363 A12 2.09121 -0.01103 -0.05798 -0.05900 -0.11462 1.97660 A13 1.80420 -0.00242 0.05889 -0.01369 0.03316 1.83736 A14 1.80420 -0.00242 0.05889 -0.01369 0.03316 1.83736 D1 -2.65778 0.00645 0.12418 0.15877 0.28457 -2.37321 D2 1.46452 0.00224 0.09066 0.13933 0.22812 1.69264 D3 -0.56239 0.00377 0.10481 0.12389 0.22819 -0.33419 D4 2.65778 -0.00645 -0.12418 -0.15877 -0.28457 2.37321 D5 -1.46452 -0.00224 -0.09066 -0.13933 -0.22812 -1.69264 D6 0.56239 -0.00377 -0.10481 -0.12389 -0.22819 0.33419 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13149 -0.00059 -0.00857 -0.02445 -0.03300 3.09849 D9 -3.13149 0.00059 0.00857 0.02445 0.03300 -3.09849 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.35737 0.00238 0.05249 0.08543 0.14302 -0.21435 D12 2.79301 0.00278 0.06025 0.10616 0.16652 2.95953 D13 0.35737 -0.00238 -0.05249 -0.08543 -0.14302 0.21435 D14 -2.79301 -0.00278 -0.06025 -0.10616 -0.16652 -2.95953 Item Value Threshold Converged? Maximum Force 0.011651 0.000450 NO RMS Force 0.005429 0.000300 NO Maximum Displacement 0.289190 0.001800 NO RMS Displacement 0.116221 0.001200 NO Predicted change in Energy=-7.742441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830596 0.534574 -0.080982 2 6 0 -0.064417 1.877002 0.415398 3 6 0 -1.150957 2.669161 0.305697 4 1 0 -2.116211 0.015556 -0.999962 5 1 0 -2.236419 0.108243 0.859940 6 1 0 0.954418 1.999464 0.694312 7 1 0 -1.374507 3.697405 0.459175 8 8 0 -2.240151 1.932563 -0.175176 9 8 0 -0.374337 0.572261 0.013204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273300 0.000000 3 C 2.273300 1.349118 0.000000 4 H 1.093380 3.110961 3.110961 0.000000 5 H 1.109858 2.836145 2.836145 1.866086 0.000000 6 H 3.240877 1.063398 2.243239 4.029294 3.712895 7 H 3.240877 2.243239 1.063398 4.029294 3.712895 8 O 1.459788 2.255146 1.400057 2.090586 2.097529 9 O 1.459788 1.400057 2.255146 2.090586 2.097529 6 7 8 9 6 H 0.000000 7 H 2.891744 0.000000 8 O 3.311458 2.065528 0.000000 9 O 2.065528 3.311458 2.316716 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227209 -1.153973 0.000000 2 6 0 0.072341 0.996174 0.674559 3 6 0 0.072341 0.996174 -0.674559 4 1 0 0.442679 -2.018109 0.000000 5 1 0 -1.312744 -1.385049 0.000000 6 1 0 0.103882 1.727540 1.445872 7 1 0 0.103882 1.727540 -1.445872 8 8 0 0.072341 -0.317636 -1.158358 9 8 0 0.072341 -0.317636 1.158358 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7224408 8.3725971 4.4450204 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2285563841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 0.000000 0.000000 -0.042995 Ang= -4.93 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 11 Cut=1.00D-07 Err=1.20D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.854141969926E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-09 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056590 -0.001537521 -0.000637500 2 6 -0.001761832 0.005838075 -0.001809532 3 6 0.006282206 -0.000026562 -0.000997373 4 1 0.001155728 0.001415501 -0.001225519 5 1 0.001555425 0.001561422 -0.004130629 6 1 0.002380905 0.000309004 0.000353183 7 1 -0.000461716 0.002381463 0.000066181 8 8 -0.005562303 -0.003865981 0.004037609 9 8 -0.002531824 -0.006075401 0.004343579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006282206 RMS 0.003029015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004997645 RMS 0.001844449 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.86D-03 DEPred=-7.74D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 8.4853D-01 2.1871D+00 Trust test= 1.14D+00 RLast= 7.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.01979 0.02361 0.02637 0.07981 Eigenvalues --- 0.09129 0.11245 0.11566 0.12781 0.15987 Eigenvalues --- 0.22241 0.25467 0.37072 0.37081 0.37230 Eigenvalues --- 0.37364 0.37562 0.37570 0.40127 0.46461 Eigenvalues --- 0.63528 RFO step: Lambda=-2.06428761D-03 EMin= 1.08633469D-02 Quartic linear search produced a step of 0.33123. Iteration 1 RMS(Cart)= 0.06921295 RMS(Int)= 0.00442870 Iteration 2 RMS(Cart)= 0.00445370 RMS(Int)= 0.00272514 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00272514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00272514 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 0.00006 0.00374 -0.00356 0.00017 2.06636 R2 2.09733 -0.00467 0.00680 -0.02277 -0.01597 2.08136 R3 2.75860 -0.00069 -0.00214 -0.00358 -0.00681 2.75179 R4 2.75860 -0.00069 -0.00214 -0.00358 -0.00681 2.75179 R5 2.54946 -0.00130 -0.00808 -0.00424 -0.01096 2.53851 R6 2.00953 0.00241 -0.00344 0.00972 0.00628 2.01581 R7 2.64572 0.00500 -0.01438 0.02025 0.00635 2.65207 R8 2.00953 0.00241 -0.00344 0.00972 0.00628 2.01581 R9 2.64572 0.00500 -0.01438 0.02025 0.00635 2.65207 A1 2.02050 0.00094 0.02414 -0.00468 0.01938 2.03988 A2 1.90400 0.00001 -0.01436 0.00223 -0.00998 1.89402 A3 1.90400 0.00001 -0.01436 0.00223 -0.00998 1.89402 A4 1.89651 -0.00092 -0.00296 -0.00917 -0.01038 1.88614 A5 1.89651 -0.00092 -0.00296 -0.00917 -0.01038 1.88614 A6 1.83311 0.00089 0.00932 0.02119 0.02225 1.85537 A7 2.38231 0.00024 0.03175 -0.02101 0.01239 2.39470 A8 1.92363 -0.00035 0.00601 0.00406 0.00659 1.93022 A9 1.97660 0.00013 -0.03796 0.01772 -0.01860 1.95800 A10 2.38231 0.00024 0.03175 -0.02101 0.01239 2.39470 A11 1.92363 -0.00035 0.00601 0.00406 0.00659 1.93022 A12 1.97660 0.00013 -0.03796 0.01772 -0.01860 1.95800 A13 1.83736 0.00046 0.01098 0.00717 0.00967 1.84703 A14 1.83736 0.00046 0.01098 0.00717 0.00967 1.84703 D1 -2.37321 0.00204 0.09426 0.08779 0.18339 -2.18982 D2 1.69264 0.00149 0.07556 0.09847 0.17291 1.86555 D3 -0.33419 0.00253 0.07559 0.10254 0.17856 -0.15563 D4 2.37321 -0.00204 -0.09426 -0.08779 -0.18339 2.18982 D5 -1.69264 -0.00149 -0.07556 -0.09847 -0.17291 -1.86555 D6 0.33419 -0.00253 -0.07559 -0.10254 -0.17856 0.15563 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.09849 0.00057 -0.01093 0.02608 0.01491 3.11340 D9 -3.09849 -0.00057 0.01093 -0.02608 -0.01491 -3.11340 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.21435 0.00174 0.04737 0.06697 0.11489 -0.09947 D12 2.95953 0.00130 0.05516 0.04840 0.10328 3.06281 D13 0.21435 -0.00174 -0.04737 -0.06697 -0.11489 0.09947 D14 -2.95953 -0.00130 -0.05516 -0.04840 -0.10328 -3.06281 Item Value Threshold Converged? Maximum Force 0.004998 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.192050 0.001800 NO RMS Displacement 0.069123 0.001200 NO Predicted change in Energy=-1.698648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835532 0.530093 -0.064443 2 6 0 -0.061630 1.884716 0.407839 3 6 0 -1.143499 2.673471 0.298609 4 1 0 -2.057698 0.090191 -1.040564 5 1 0 -2.281457 0.040320 0.815541 6 1 0 0.973747 2.003276 0.635497 7 1 0 -1.368944 3.711253 0.398970 8 8 0 -2.267569 1.920673 -0.074675 9 8 0 -0.390596 0.552235 0.114832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281399 0.000000 3 C 2.281399 1.343319 0.000000 4 H 1.093473 3.049996 3.049996 0.000000 5 H 1.101408 2.914730 2.914730 1.870209 0.000000 6 H 3.248420 1.066719 2.246193 3.957111 3.805517 7 H 3.248420 2.246193 1.066719 3.957111 3.805517 8 O 1.456184 2.258380 1.403417 2.080301 2.080482 9 O 1.456184 1.403417 2.258380 2.080301 2.080482 6 7 8 9 6 H 0.000000 7 H 2.908836 0.000000 8 O 3.319231 2.058651 0.000000 9 O 2.058651 3.319231 2.330572 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105696 -1.172965 0.000000 2 6 0 0.033423 1.002880 0.671660 3 6 0 0.033423 1.002880 -0.671660 4 1 0 0.717699 -1.892481 0.000000 5 1 0 -1.127080 -1.585122 0.000000 6 1 0 0.053849 1.727284 1.454418 7 1 0 0.053849 1.727284 -1.454418 8 8 0 0.033423 -0.310859 -1.165286 9 8 0 0.033423 -0.310859 1.165286 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7290881 8.3662331 4.4119395 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1958381647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.000000 0.000000 -0.034282 Ang= -3.93 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 9 Cut=1.00D-07 Err=6.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.874546345525E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001854279 -0.002518581 0.000178934 2 6 0.003049326 -0.001102471 -0.001018027 3 6 -0.001815745 0.002444489 -0.001509224 4 1 -0.000178637 -0.000416395 -0.001237496 5 1 -0.000308275 -0.000620320 -0.001426042 6 1 0.000895273 0.000999297 0.000426364 7 1 0.000623155 0.001197690 0.000398890 8 8 -0.000587846 0.000286968 0.002054688 9 8 0.000177028 -0.000270676 0.002131913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049326 RMS 0.001366630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002687730 RMS 0.001110174 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.04D-03 DEPred=-1.70D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.4270D+00 1.4764D+00 Trust test= 1.20D+00 RLast= 4.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01951 0.02368 0.02644 0.07869 Eigenvalues --- 0.09248 0.11377 0.11723 0.12775 0.15995 Eigenvalues --- 0.22464 0.25948 0.37103 0.37130 0.37230 Eigenvalues --- 0.37302 0.37800 0.38248 0.40392 0.45965 Eigenvalues --- 0.64465 RFO step: Lambda=-3.22432566D-04 EMin= 7.45317246D-03 Quartic linear search produced a step of 0.63464. Iteration 1 RMS(Cart)= 0.05282906 RMS(Int)= 0.00287268 Iteration 2 RMS(Cart)= 0.00247853 RMS(Int)= 0.00200660 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00200660 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 0.00131 0.00011 0.00440 0.00451 2.07087 R2 2.08136 -0.00074 -0.01013 0.00183 -0.00831 2.07305 R3 2.75179 0.00212 -0.00432 0.00683 0.00171 2.75350 R4 2.75179 0.00212 -0.00432 0.00683 0.00171 2.75350 R5 2.53851 0.00269 -0.00695 0.00533 -0.00063 2.53787 R6 2.01581 0.00107 0.00398 0.00054 0.00452 2.02033 R7 2.65207 0.00165 0.00403 -0.00270 0.00169 2.65376 R8 2.01581 0.00107 0.00398 0.00054 0.00452 2.02033 R9 2.65207 0.00165 0.00403 -0.00270 0.00169 2.65376 A1 2.03988 -0.00065 0.01230 -0.01116 0.00106 2.04093 A2 1.89402 0.00055 -0.00634 -0.00048 -0.00540 1.88862 A3 1.89402 0.00055 -0.00634 -0.00048 -0.00540 1.88862 A4 1.88614 0.00052 -0.00659 0.00982 0.00462 1.89075 A5 1.88614 0.00052 -0.00659 0.00982 0.00462 1.89075 A6 1.85537 -0.00162 0.01412 -0.00747 0.00051 1.85588 A7 2.39470 -0.00059 0.00786 -0.00841 0.00064 2.39534 A8 1.93022 -0.00063 0.00418 -0.00097 0.00061 1.93083 A9 1.95800 0.00123 -0.01180 0.00962 -0.00099 1.95701 A10 2.39470 -0.00059 0.00786 -0.00841 0.00064 2.39534 A11 1.93022 -0.00063 0.00418 -0.00097 0.00061 1.93083 A12 1.95800 0.00123 -0.01180 0.00962 -0.00099 1.95701 A13 1.84703 0.00152 0.00613 0.00656 0.00643 1.85346 A14 1.84703 0.00152 0.00613 0.00656 0.00643 1.85346 D1 -2.18982 0.00087 0.11639 0.02429 0.14158 -2.04824 D2 1.86555 0.00097 0.10974 0.03193 0.14078 2.00633 D3 -0.15563 0.00094 0.11332 0.01959 0.13292 -0.02272 D4 2.18982 -0.00087 -0.11639 -0.02429 -0.14158 2.04824 D5 -1.86555 -0.00097 -0.10974 -0.03193 -0.14078 -2.00633 D6 0.15563 -0.00094 -0.11332 -0.01959 -0.13292 0.02272 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.11340 0.00033 0.00946 0.01261 0.02214 3.13554 D9 -3.11340 -0.00033 -0.00946 -0.01261 -0.02214 -3.13554 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.09947 0.00051 0.07291 0.01200 0.08491 -0.01455 D12 3.06281 0.00029 0.06554 0.00302 0.06867 3.13147 D13 0.09947 -0.00051 -0.07291 -0.01200 -0.08491 0.01455 D14 -3.06281 -0.00029 -0.06554 -0.00302 -0.06867 -3.13147 Item Value Threshold Converged? Maximum Force 0.002688 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.143249 0.001800 NO RMS Displacement 0.052653 0.001200 NO Predicted change in Energy=-3.750343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840786 0.525100 -0.048469 2 6 0 -0.057946 1.888627 0.397535 3 6 0 -1.139546 2.677185 0.288332 4 1 0 -2.014546 0.146405 -1.062029 5 1 0 -2.320590 -0.019053 0.774403 6 1 0 0.985935 2.010680 0.593542 7 1 0 -1.360069 3.721072 0.356680 8 8 0 -2.282066 1.912882 0.000975 9 8 0 -0.403563 0.543329 0.190636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288371 0.000000 3 C 2.288371 1.342985 0.000000 4 H 1.095859 2.998991 2.998991 0.000000 5 H 1.097011 2.983426 2.983426 1.869097 0.000000 6 H 3.257219 1.069113 2.248344 3.901195 3.884023 7 H 3.257219 2.248344 1.069113 3.901195 3.884023 8 O 1.457090 2.259327 1.404309 2.078939 2.081358 9 O 1.457090 1.404309 2.259327 2.078939 2.081358 6 7 8 9 6 H 0.000000 7 H 2.912950 0.000000 8 O 3.322729 2.060620 0.000000 9 O 2.060620 3.322729 2.332471 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015636 -1.181654 0.000000 2 6 0 0.004725 1.005884 0.671493 3 6 0 0.004725 1.005884 -0.671493 4 1 0 0.905988 -1.774542 0.000000 5 1 0 -0.962697 -1.735288 0.000000 6 1 0 0.009116 1.731684 1.456475 7 1 0 0.009116 1.731684 -1.456475 8 8 0 0.004725 -0.308389 -1.166235 9 8 0 0.004725 -0.308389 1.166235 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6984817 8.3713723 4.3967490 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1374870552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.000000 0.000000 -0.026097 Ang= -2.99 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 2 Cut=1.00D-07 Err=4.95D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.879860548018E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428747 -0.000637996 -0.000360473 2 6 0.002856803 -0.002287446 -0.000022247 3 6 -0.003009662 0.001989596 -0.000614549 4 1 -0.000521113 -0.000803418 -0.000640149 5 1 -0.000412706 -0.000571670 -0.000040402 6 1 -0.000329668 0.000755723 0.000094681 7 1 0.000800336 -0.000068124 0.000208770 8 8 0.000424804 0.000882805 0.000677334 9 8 0.000619952 0.000740529 0.000697036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009662 RMS 0.001114709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290561 RMS 0.000649441 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.31D-04 DEPred=-3.75D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.4000D+00 1.1234D+00 Trust test= 1.42D+00 RLast= 3.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01943 0.02363 0.02644 0.07874 Eigenvalues --- 0.09182 0.11380 0.11733 0.12751 0.16000 Eigenvalues --- 0.22527 0.25640 0.36992 0.37139 0.37230 Eigenvalues --- 0.37425 0.37853 0.38299 0.40465 0.46266 Eigenvalues --- 0.62544 RFO step: Lambda=-4.77446923D-05 EMin= 5.72803426D-03 Quartic linear search produced a step of 0.15456. Iteration 1 RMS(Cart)= 0.00817965 RMS(Int)= 0.00017454 Iteration 2 RMS(Cart)= 0.00006021 RMS(Int)= 0.00016685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016685 ClnCor: largest displacement from symmetrization is 7.29D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07087 0.00095 0.00070 0.00182 0.00251 2.07339 R2 2.07305 0.00043 -0.00128 0.00073 -0.00055 2.07250 R3 2.75350 0.00139 0.00026 0.00226 0.00245 2.75596 R4 2.75350 0.00139 0.00026 0.00226 0.00245 2.75596 R5 2.53787 0.00229 -0.00010 0.00310 0.00309 2.54096 R6 2.02033 -0.00022 0.00070 -0.00118 -0.00048 2.01985 R7 2.65376 -0.00003 0.00026 -0.00090 -0.00061 2.65315 R8 2.02033 -0.00022 0.00070 -0.00118 -0.00048 2.01985 R9 2.65376 -0.00003 0.00026 -0.00090 -0.00061 2.65315 A1 2.04093 -0.00061 0.00016 -0.00588 -0.00573 2.03521 A2 1.88862 0.00046 -0.00083 0.00371 0.00298 1.89160 A3 1.88862 0.00046 -0.00083 0.00371 0.00298 1.89160 A4 1.89075 0.00020 0.00071 -0.00013 0.00070 1.89145 A5 1.89075 0.00020 0.00071 -0.00013 0.00070 1.89145 A6 1.85588 -0.00074 0.00008 -0.00092 -0.00135 1.85452 A7 2.39534 -0.00068 0.00010 -0.00625 -0.00606 2.38928 A8 1.93083 -0.00026 0.00009 -0.00007 -0.00020 1.93063 A9 1.95701 0.00093 -0.00015 0.00633 0.00627 1.96328 A10 2.39534 -0.00068 0.00010 -0.00625 -0.00606 2.38928 A11 1.93083 -0.00026 0.00009 -0.00007 -0.00020 1.93063 A12 1.95701 0.00093 -0.00015 0.00633 0.00627 1.96328 A13 1.85346 0.00063 0.00099 0.00056 0.00103 1.85450 A14 1.85346 0.00063 0.00099 0.00056 0.00103 1.85450 D1 -2.04824 -0.00013 0.02188 -0.00372 0.01823 -2.03001 D2 2.00633 0.00019 0.02176 0.00123 0.02291 2.02925 D3 -0.02272 0.00024 0.02054 0.00192 0.02245 -0.00027 D4 2.04824 0.00013 -0.02188 0.00372 -0.01823 2.03001 D5 -2.00633 -0.00019 -0.02176 -0.00123 -0.02291 -2.02925 D6 0.02272 -0.00024 -0.02054 -0.00192 -0.02245 0.00027 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13554 0.00014 0.00342 0.00299 0.00641 -3.14123 D9 -3.13554 -0.00014 -0.00342 -0.00299 -0.00641 3.14123 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.01455 0.00015 0.01312 0.00122 0.01438 -0.00017 D12 3.13147 0.00005 0.01061 -0.00093 0.00968 3.14116 D13 0.01455 -0.00015 -0.01312 -0.00122 -0.01438 0.00017 D14 -3.13147 -0.00005 -0.01061 0.00093 -0.00968 -3.14116 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.022540 0.001800 NO RMS Displacement 0.008167 0.001200 NO Predicted change in Energy=-3.293605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841836 0.523834 -0.047202 2 6 0 -0.056822 1.888469 0.395323 3 6 0 -1.139739 2.677988 0.285988 4 1 0 -2.011364 0.150379 -1.064854 5 1 0 -2.327095 -0.029116 0.766164 6 1 0 0.986517 2.017224 0.588520 7 1 0 -1.353395 3.723175 0.352273 8 8 0 -2.284333 1.912175 0.012830 9 8 0 -0.405111 0.542098 0.202564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290051 0.000000 3 C 2.290051 1.344621 0.000000 4 H 1.097188 2.995548 2.995548 0.000000 5 H 1.096720 2.994795 2.994795 1.866690 0.000000 6 H 3.260972 1.068858 2.247020 3.899492 3.898600 7 H 3.260972 2.247020 1.068858 3.899492 3.898600 8 O 1.458389 2.260236 1.403986 2.083228 2.082775 9 O 1.458389 1.403986 2.260236 2.083228 2.082775 6 7 8 9 6 H 0.000000 7 H 2.905386 0.000000 8 O 3.322786 2.064361 0.000000 9 O 2.064361 3.322786 2.333364 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000172 -1.183084 0.000000 2 6 0 0.000066 1.006056 0.672310 3 6 0 0.000066 1.006056 -0.672310 4 1 0 0.933139 -1.759930 0.000000 5 1 0 -0.933550 -1.758931 0.000000 6 1 0 -0.000197 1.736440 1.452693 7 1 0 -0.000197 1.736440 -1.452693 8 8 0 0.000066 -0.308012 -1.166682 9 8 0 0.000066 -0.308012 1.166682 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841033 8.3671412 4.3913726 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1020816061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004309 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 2 Cut=1.00D-07 Err=8.41D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.880263864885E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046273 0.000043643 -0.000143165 2 6 0.000830674 -0.001130036 0.000047412 3 6 -0.001321883 0.000439321 -0.000169919 4 1 -0.000108380 -0.000166666 -0.000130049 5 1 -0.000253547 -0.000319794 0.000202011 6 1 -0.000250553 0.000256068 -0.000030563 7 1 0.000320661 -0.000160385 0.000027109 8 8 0.000595218 0.000353544 0.000121485 9 8 0.000141537 0.000684307 0.000075680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321883 RMS 0.000450246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619061 RMS 0.000218910 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.03D-05 DEPred=-3.29D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 2.4000D+00 1.8109D-01 Trust test= 1.22D+00 RLast= 6.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00588 0.01943 0.02372 0.02640 0.07766 Eigenvalues --- 0.08599 0.11378 0.11733 0.12171 0.16000 Eigenvalues --- 0.22529 0.24517 0.35951 0.37146 0.37230 Eigenvalues --- 0.37446 0.37708 0.37854 0.40468 0.46989 Eigenvalues --- 0.60635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.49808529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26301 -0.26301 Iteration 1 RMS(Cart)= 0.00168174 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 ClnCor: largest displacement from symmetrization is 3.13D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07339 0.00019 0.00066 -0.00003 0.00063 2.07402 R2 2.07250 0.00042 -0.00014 0.00117 0.00103 2.07353 R3 2.75596 0.00023 0.00065 -0.00005 0.00059 2.75655 R4 2.75596 0.00023 0.00065 -0.00005 0.00059 2.75655 R5 2.54096 0.00062 0.00081 0.00050 0.00131 2.54228 R6 2.01985 -0.00022 -0.00013 -0.00059 -0.00072 2.01913 R7 2.65315 -0.00047 -0.00016 -0.00124 -0.00140 2.65175 R8 2.01985 -0.00022 -0.00013 -0.00059 -0.00072 2.01913 R9 2.65315 -0.00047 -0.00016 -0.00124 -0.00140 2.65175 A1 2.03521 -0.00016 -0.00151 -0.00062 -0.00212 2.03308 A2 1.89160 0.00008 0.00078 -0.00013 0.00066 1.89226 A3 1.89160 0.00008 0.00078 -0.00013 0.00066 1.89226 A4 1.89145 0.00011 0.00018 0.00065 0.00084 1.89230 A5 1.89145 0.00011 0.00018 0.00065 0.00084 1.89230 A6 1.85452 -0.00023 -0.00036 -0.00044 -0.00082 1.85370 A7 2.38928 -0.00026 -0.00159 -0.00134 -0.00293 2.38635 A8 1.93063 -0.00006 -0.00005 -0.00009 -0.00015 1.93048 A9 1.96328 0.00032 0.00165 0.00143 0.00308 1.96635 A10 2.38928 -0.00026 -0.00159 -0.00134 -0.00293 2.38635 A11 1.93063 -0.00006 -0.00005 -0.00009 -0.00015 1.93048 A12 1.96328 0.00032 0.00165 0.00143 0.00308 1.96635 A13 1.85450 0.00018 0.00027 0.00031 0.00056 1.85505 A14 1.85450 0.00018 0.00027 0.00031 0.00056 1.85505 D1 -2.03001 -0.00002 0.00480 -0.00326 0.00154 -2.02847 D2 2.02925 0.00005 0.00603 -0.00285 0.00318 2.03242 D3 -0.00027 -0.00001 0.00591 -0.00370 0.00221 0.00194 D4 2.03001 0.00002 -0.00480 0.00326 -0.00154 2.02847 D5 -2.02925 -0.00005 -0.00603 0.00285 -0.00318 -2.03242 D6 0.00027 0.00001 -0.00591 0.00370 -0.00221 -0.00194 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14123 -0.00001 0.00169 -0.00170 -0.00001 -3.14125 D9 3.14123 0.00001 -0.00169 0.00170 0.00001 3.14125 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00017 -0.00001 0.00378 -0.00237 0.00142 0.00125 D12 3.14116 0.00000 0.00255 -0.00112 0.00143 -3.14060 D13 0.00017 0.00001 -0.00378 0.00237 -0.00142 -0.00125 D14 -3.14116 0.00000 -0.00255 0.00112 -0.00143 3.14060 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.005276 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-3.966201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842072 0.523533 -0.047037 2 6 0 -0.056699 1.888032 0.395221 3 6 0 -1.140176 2.677959 0.285829 4 1 0 -2.011448 0.150226 -1.065127 5 1 0 -2.328628 -0.031389 0.764943 6 1 0 0.985970 2.019907 0.587818 7 1 0 -1.350604 3.723424 0.351908 8 8 0 -2.284283 1.912242 0.014168 9 8 0 -0.405237 0.542293 0.203884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290198 0.000000 3 C 2.290198 1.345316 0.000000 4 H 1.097522 2.995602 2.995602 0.000000 5 H 1.097263 2.997088 2.997088 1.866211 0.000000 6 H 3.261901 1.068477 2.246047 3.900313 3.902018 7 H 3.261901 2.246047 1.068477 3.900313 3.902018 8 O 1.458701 2.260071 1.403247 2.084231 2.084066 9 O 1.458701 1.403247 2.260071 2.084231 2.084066 6 7 8 9 6 H 0.000000 7 H 2.901241 0.000000 8 O 3.321930 2.065479 0.000000 9 O 2.065479 3.321930 2.333146 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001323 -1.183423 0.000000 2 6 0 -0.000421 1.005763 0.672658 3 6 0 -0.000421 1.005763 -0.672658 4 1 0 0.935709 -1.759163 0.000000 5 1 0 -0.930498 -1.762814 0.000000 6 1 0 -0.000675 1.738168 1.450620 7 1 0 -0.000675 1.738168 -1.450620 8 8 0 -0.000421 -0.307686 -1.166573 9 8 0 -0.000421 -0.307686 1.166573 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6824041 8.3685186 4.3912500 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1002199372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000416 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 9 Cut=1.00D-07 Err=8.42D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.880309991487E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075367 0.000098346 -0.000036314 2 6 0.000118845 -0.000314662 0.000006530 3 6 -0.000333781 0.000015332 -0.000039169 4 1 0.000001852 0.000002137 -0.000002915 5 1 -0.000041855 -0.000045486 0.000086102 6 1 -0.000063242 0.000050200 -0.000006867 7 1 0.000067176 -0.000044883 0.000006300 8 8 0.000156171 0.000069675 0.000000068 9 8 0.000019468 0.000169341 -0.000013735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333781 RMS 0.000109865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196951 RMS 0.000059055 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.61D-06 DEPred=-3.97D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 2.4000D+00 2.9365D-02 Trust test= 1.16D+00 RLast= 9.79D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00592 0.01944 0.02367 0.02638 0.07470 Eigenvalues --- 0.08312 0.11376 0.11483 0.11731 0.16000 Eigenvalues --- 0.22530 0.24935 0.34059 0.37130 0.37230 Eigenvalues --- 0.37439 0.37518 0.37853 0.40468 0.44775 Eigenvalues --- 0.62026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.53739746D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40780 -0.50902 0.10122 Iteration 1 RMS(Cart)= 0.00076167 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 7.57D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00000 0.00000 -0.00001 -0.00001 2.07401 R2 2.07353 0.00011 0.00047 -0.00003 0.00045 2.07398 R3 2.75655 -0.00003 -0.00001 -0.00002 -0.00003 2.75652 R4 2.75655 -0.00003 -0.00001 -0.00002 -0.00003 2.75652 R5 2.54228 0.00012 0.00022 0.00021 0.00043 2.54271 R6 2.01913 -0.00006 -0.00025 0.00001 -0.00023 2.01890 R7 2.65175 -0.00020 -0.00051 -0.00008 -0.00059 2.65117 R8 2.01913 -0.00006 -0.00025 0.00001 -0.00023 2.01890 R9 2.65175 -0.00020 -0.00051 -0.00008 -0.00059 2.65117 A1 2.03308 0.00001 -0.00029 0.00010 -0.00018 2.03290 A2 1.89226 -0.00001 -0.00003 0.00009 0.00006 1.89232 A3 1.89226 -0.00001 -0.00003 0.00009 0.00006 1.89232 A4 1.89230 -0.00001 0.00027 -0.00030 -0.00003 1.89227 A5 1.89230 -0.00001 0.00027 -0.00030 -0.00003 1.89227 A6 1.85370 0.00004 -0.00020 0.00033 0.00015 1.85385 A7 2.38635 -0.00006 -0.00058 -0.00027 -0.00085 2.38549 A8 1.93048 0.00001 -0.00004 0.00007 0.00004 1.93052 A9 1.96635 0.00006 0.00062 0.00020 0.00082 1.96717 A10 2.38635 -0.00006 -0.00058 -0.00027 -0.00085 2.38549 A11 1.93048 0.00001 -0.00004 0.00007 0.00004 1.93052 A12 1.96635 0.00006 0.00062 0.00020 0.00082 1.96717 A13 1.85505 -0.00002 0.00012 -0.00024 -0.00011 1.85495 A14 1.85505 -0.00002 0.00012 -0.00024 -0.00011 1.85495 D1 -2.02847 -0.00001 -0.00122 -0.00072 -0.00194 -2.03041 D2 2.03242 -0.00001 -0.00102 -0.00071 -0.00174 2.03069 D3 0.00194 -0.00001 -0.00137 -0.00039 -0.00177 0.00018 D4 2.02847 0.00001 0.00122 0.00072 0.00194 2.03041 D5 -2.03242 0.00001 0.00102 0.00071 0.00174 -2.03069 D6 -0.00194 0.00001 0.00137 0.00039 0.00177 -0.00018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14125 -0.00001 -0.00065 0.00041 -0.00024 -3.14148 D9 3.14125 0.00001 0.00065 -0.00041 0.00024 3.14148 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00125 -0.00001 -0.00088 -0.00025 -0.00113 0.00011 D12 -3.14060 -0.00001 -0.00040 -0.00056 -0.00096 -3.14156 D13 -0.00125 0.00001 0.00088 0.00025 0.00113 -0.00011 D14 3.14060 0.00001 0.00040 0.00056 0.00096 3.14156 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-3.145338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841975 0.523638 -0.047248 2 6 0 -0.056796 1.887713 0.395294 3 6 0 -1.140458 2.677775 0.285883 4 1 0 -2.012038 0.149449 -1.064895 5 1 0 -2.328240 -0.030769 0.765578 6 1 0 0.985546 2.020428 0.588400 7 1 0 -1.350061 3.723240 0.352588 8 8 0 -2.284143 1.912381 0.013141 9 8 0 -0.405013 0.542371 0.202865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289849 0.000000 3 C 2.289849 1.345545 0.000000 4 H 1.097517 2.996112 2.996112 0.000000 5 H 1.097501 2.996188 2.996188 1.866304 0.000000 6 H 3.261794 1.068354 2.245777 3.901212 3.901279 7 H 3.261794 2.245777 1.068354 3.901212 3.901279 8 O 1.458687 2.260027 1.402936 2.084258 2.084212 9 O 1.458687 1.402936 2.260027 2.084258 2.084212 6 7 8 9 6 H 0.000000 7 H 2.900040 0.000000 8 O 3.321665 2.065658 0.000000 9 O 2.065658 3.321665 2.333250 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000125 -1.183259 0.000000 2 6 0 -0.000034 1.005526 0.672773 3 6 0 -0.000034 1.005526 -0.672773 4 1 0 0.933364 -1.760849 0.000000 5 1 0 -0.932940 -1.761097 0.000000 6 1 0 -0.000114 1.738511 1.450020 7 1 0 -0.000114 1.738511 -1.450020 8 8 0 -0.000034 -0.307615 -1.166625 9 8 0 -0.000034 -0.307615 1.166625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846523 8.3679311 4.3916752 Standard basis: VSTO-6G (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1029243045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000345 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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. Fock symm off for IB=2 I1= 1 I= 15 J= 9 Cut=1.00D-07 Err=6.47D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.880313629013E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020265 -0.000028389 -0.000004283 2 6 -0.000038502 0.000000873 -0.000001634 3 6 0.000012484 -0.000036299 0.000003514 4 1 0.000011309 0.000015330 -0.000001318 5 1 0.000003930 0.000007102 0.000012366 6 1 0.000003051 0.000007460 -0.000001215 7 1 0.000006308 0.000005085 -0.000000886 8 8 0.000023634 0.000005092 -0.000001980 9 8 -0.000001949 0.000023744 -0.000004563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038502 RMS 0.000015030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040604 RMS 0.000009584 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.64D-07 DEPred=-3.15D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.33D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00557 0.01944 0.02369 0.02638 0.07771 Eigenvalues --- 0.08333 0.10543 0.11377 0.11733 0.16000 Eigenvalues --- 0.22530 0.24913 0.34052 0.37107 0.37230 Eigenvalues --- 0.37349 0.37563 0.37854 0.40468 0.43915 Eigenvalues --- 0.61929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93052 0.13042 -0.08204 0.02111 Iteration 1 RMS(Cart)= 0.00006525 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 6.85D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 -0.00001 -0.00001 0.00000 -0.00001 2.07399 R2 2.07398 0.00000 0.00004 -0.00002 0.00003 2.07400 R3 2.75652 -0.00001 -0.00001 0.00001 0.00000 2.75652 R4 2.75652 -0.00001 -0.00001 0.00001 0.00000 2.75652 R5 2.54271 -0.00004 -0.00002 -0.00004 -0.00005 2.54266 R6 2.01890 0.00000 -0.00002 0.00002 0.00000 2.01890 R7 2.65117 -0.00002 -0.00003 -0.00001 -0.00004 2.65112 R8 2.01890 0.00000 -0.00002 0.00002 0.00000 2.01890 R9 2.65117 -0.00002 -0.00003 -0.00001 -0.00004 2.65112 A1 2.03290 0.00002 0.00000 0.00015 0.00015 2.03306 A2 1.89232 0.00000 -0.00003 -0.00002 -0.00005 1.89227 A3 1.89232 0.00000 -0.00003 -0.00002 -0.00005 1.89227 A4 1.89227 0.00000 0.00004 -0.00005 -0.00001 1.89226 A5 1.89227 0.00000 0.00004 -0.00005 -0.00001 1.89226 A6 1.85385 -0.00001 -0.00003 -0.00002 -0.00005 1.85380 A7 2.38549 -0.00001 0.00001 -0.00006 -0.00006 2.38544 A8 1.93052 0.00000 -0.00001 0.00001 0.00000 1.93052 A9 1.96717 0.00000 0.00000 0.00006 0.00006 1.96723 A10 2.38549 -0.00001 0.00001 -0.00006 -0.00006 2.38544 A11 1.93052 0.00000 -0.00001 0.00001 0.00000 1.93052 A12 1.96717 0.00000 0.00000 0.00006 0.00006 1.96723 A13 1.85495 0.00000 0.00002 0.00001 0.00003 1.85497 A14 1.85495 0.00000 0.00002 0.00001 0.00003 1.85497 D1 -2.03041 0.00001 -0.00016 0.00008 -0.00008 -2.03049 D2 2.03069 -0.00001 -0.00017 -0.00006 -0.00023 2.03046 D3 0.00018 0.00000 -0.00022 0.00003 -0.00018 -0.00001 D4 2.03041 -0.00001 0.00016 -0.00008 0.00008 2.03049 D5 -2.03069 0.00001 0.00017 0.00006 0.00023 -2.03046 D6 -0.00018 0.00000 0.00022 -0.00003 0.00018 0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14148 0.00000 -0.00012 0.00001 -0.00011 3.14159 D9 3.14148 0.00000 0.00012 -0.00001 0.00011 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00011 0.00000 -0.00014 0.00002 -0.00012 0.00000 D12 -3.14156 0.00000 -0.00005 0.00001 -0.00004 3.14159 D13 -0.00011 0.00000 0.00014 -0.00002 0.00012 0.00000 D14 3.14156 0.00000 0.00005 -0.00001 0.00004 -3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-7.332483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4587 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,5) 116.4768 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4218 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4218 -DE/DX = 0.0 ! ! A4 A(5,1,8) 108.4191 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.4191 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2177 -DE/DX = 0.0 ! ! A7 A(3,2,6) 136.6788 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6105 -DE/DX = 0.0 ! ! A9 A(6,2,9) 112.7107 -DE/DX = 0.0 ! ! A10 A(2,3,7) 136.6788 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6105 -DE/DX = 0.0 ! ! A12 A(7,3,8) 112.7107 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2806 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2806 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -116.334 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 116.3498 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0101 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 116.334 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -116.3498 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0101 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 180.0062 -DE/DX = 0.0 ! ! D9 D(9,2,3,7) -180.0062 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0065 -DE/DX = 0.0 ! ! D12 D(6,2,9,1) 180.0019 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0065 -DE/DX = 0.0 ! ! D14 D(7,3,8,1) -180.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841975 0.523638 -0.047248 2 6 0 -0.056796 1.887713 0.395294 3 6 0 -1.140458 2.677775 0.285883 4 1 0 -2.012038 0.149449 -1.064895 5 1 0 -2.328240 -0.030769 0.765578 6 1 0 0.985546 2.020428 0.588400 7 1 0 -1.350061 3.723240 0.352588 8 8 0 -2.284143 1.912381 0.013141 9 8 0 -0.405013 0.542371 0.202865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289849 0.000000 3 C 2.289849 1.345545 0.000000 4 H 1.097517 2.996112 2.996112 0.000000 5 H 1.097501 2.996188 2.996188 1.866304 0.000000 6 H 3.261794 1.068354 2.245777 3.901212 3.901279 7 H 3.261794 2.245777 1.068354 3.901212 3.901279 8 O 1.458687 2.260027 1.402936 2.084258 2.084212 9 O 1.458687 1.402936 2.260027 2.084258 2.084212 6 7 8 9 6 H 0.000000 7 H 2.900040 0.000000 8 O 3.321665 2.065658 0.000000 9 O 2.065658 3.321665 2.333250 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000125 -1.183259 0.000000 2 6 0 -0.000034 1.005526 0.672773 3 6 0 -0.000034 1.005526 -0.672773 4 1 0 0.933364 -1.760849 0.000000 5 1 0 -0.932940 -1.761097 0.000000 6 1 0 -0.000114 1.738511 1.450020 7 1 0 -0.000114 1.738511 -1.450020 8 8 0 -0.000034 -0.307615 -1.166625 9 8 0 -0.000034 -0.307615 1.166625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846523 8.3679311 4.3916752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02394 0.04730 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16277 0.17400 0.18071 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 1 1 C 1S 0.32604 0.00000 -0.42044 0.48805 0.00000 2 1PX -0.00003 0.00000 0.00001 0.00002 0.00000 3 1PY 0.19675 0.00000 0.02627 -0.12657 0.00000 4 1PZ 0.00000 -0.24422 0.00000 0.00000 0.29842 5 2 C 1S 0.30234 -0.15635 0.46785 0.20704 -0.35751 6 1PX 0.00000 0.00000 -0.00001 0.00001 0.00001 7 1PY -0.18265 0.14621 0.06717 0.16010 -0.01304 8 1PZ -0.07671 -0.11877 -0.13139 -0.21936 -0.26197 9 3 C 1S 0.30234 0.15635 0.46785 0.20704 0.35751 10 1PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 11 1PY -0.18265 -0.14621 0.06717 0.16010 0.01304 12 1PZ 0.07671 -0.11877 0.13139 0.21936 -0.26197 13 4 H 1S 0.09983 0.00000 -0.19038 0.25362 0.00000 14 5 H 1S 0.09983 0.00000 -0.19039 0.25363 0.00000 15 6 H 1S 0.06461 -0.06343 0.19139 0.07324 -0.27376 16 7 H 1S 0.06461 0.06343 0.19139 0.07324 0.27376 17 8 O 1S 0.48037 0.62727 -0.15193 -0.36155 -0.13932 18 1PX 0.00001 0.00001 -0.00002 0.00002 -0.00002 19 1PY 0.07054 0.06796 0.26706 -0.16029 0.40037 20 1PZ 0.21672 0.09024 -0.05776 0.17371 -0.06487 21 9 O 1S 0.48037 -0.62727 -0.15193 -0.36155 0.13932 22 1PX 0.00001 -0.00001 -0.00002 0.00002 0.00002 23 1PY 0.07054 -0.06796 0.26706 -0.16029 -0.40037 24 1PZ -0.21672 0.09024 0.05776 -0.17371 -0.06487 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 1 1 C 1S -0.12182 0.00005 0.15392 0.00000 0.07273 2 1PX 0.00000 0.59809 -0.00006 0.00000 -0.00006 3 1PY 0.32929 0.00000 -0.33044 0.00000 0.40821 4 1PZ 0.00000 0.00000 0.00000 0.37329 0.00000 5 2 C 1S -0.10193 0.00000 -0.01671 0.19201 -0.04044 6 1PX 0.00003 0.21989 -0.00007 0.00000 -0.00002 7 1PY -0.26821 -0.00005 -0.32709 0.33123 0.09699 8 1PZ -0.29013 0.00008 0.22268 0.13385 0.42779 9 3 C 1S -0.10193 0.00000 -0.01671 -0.19201 -0.04044 10 1PX 0.00003 0.21989 -0.00007 0.00000 -0.00002 11 1PY -0.26821 -0.00005 -0.32709 -0.33123 0.09699 12 1PZ 0.29013 -0.00008 -0.22268 0.13385 -0.42779 13 4 H 1S -0.18068 0.32918 0.20738 0.00000 -0.12903 14 5 H 1S -0.18073 -0.32907 0.20751 0.00000 -0.12903 15 6 H 1S -0.30205 0.00000 -0.04866 0.33251 0.26278 16 7 H 1S -0.30205 0.00000 -0.04866 -0.33251 0.26278 17 8 O 1S -0.18847 -0.00003 -0.17709 0.08004 -0.14000 18 1PX 0.00003 0.40555 -0.00012 -0.00006 0.00002 19 1PY 0.04353 0.00011 0.44634 0.36628 0.00738 20 1PZ 0.33249 -0.00004 0.02688 -0.12122 0.33858 21 9 O 1S -0.18847 -0.00003 -0.17709 -0.08004 -0.14000 22 1PX 0.00003 0.40555 -0.00012 0.00006 0.00002 23 1PY 0.04353 0.00011 0.44634 -0.36628 0.00738 24 1PZ -0.33249 0.00004 -0.02688 -0.12122 -0.33858 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 0.02394 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.41918 0.00000 -0.13226 0.00000 3 1PY 0.00000 -0.00007 0.00000 -0.00002 0.00000 4 1PZ -0.23907 0.00000 0.00006 0.00000 -0.00007 5 2 C 1S -0.07715 0.00002 0.00003 0.00000 0.00002 6 1PX -0.00006 0.47710 -0.20231 -0.47323 0.67755 7 1PY 0.19895 -0.00001 -0.00003 -0.00002 0.00004 8 1PZ 0.03522 0.00003 -0.00001 -0.00002 0.00000 9 3 C 1S 0.07715 0.00002 -0.00003 0.00000 -0.00002 10 1PX 0.00006 0.47710 0.20231 -0.47323 -0.67755 11 1PY -0.19895 -0.00001 0.00003 -0.00002 -0.00004 12 1PZ 0.03522 -0.00003 -0.00001 0.00002 0.00000 13 4 H 1S 0.00000 -0.30749 0.00000 -0.16672 0.00000 14 5 H 1S 0.00000 0.30749 0.00000 0.16669 0.00000 15 6 H 1S 0.08375 0.00000 0.00001 -0.00001 -0.00001 16 7 H 1S -0.08375 0.00000 -0.00001 -0.00001 0.00001 17 8 O 1S -0.19800 -0.00001 0.00004 -0.00001 -0.00002 18 1PX 0.00020 0.29996 0.67755 0.48940 0.20231 19 1PY 0.13532 0.00003 0.00002 0.00001 0.00003 20 1PZ 0.60010 -0.00002 -0.00021 -0.00003 -0.00003 21 9 O 1S 0.19800 -0.00001 -0.00004 -0.00001 0.00002 22 1PX -0.00020 0.29996 -0.67755 0.48940 -0.20231 23 1PY -0.13532 0.00003 -0.00002 0.00001 -0.00003 24 1PZ 0.60010 0.00002 -0.00021 0.00003 -0.00003 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06922 0.09753 0.14993 0.16277 1 1 C 1S 0.00000 0.31447 0.27122 0.00000 0.00000 2 1PX 0.00000 -0.00006 -0.00005 0.00000 0.00000 3 1PY 0.00000 0.45173 0.45155 0.00000 0.00000 4 1PZ 0.66793 0.00000 0.00000 0.43603 -0.12362 5 2 C 1S 0.10337 0.14858 -0.12615 -0.32243 -0.43196 6 1PX 0.00005 0.00000 -0.00001 0.00002 0.00002 7 1PY -0.28657 -0.30134 0.35551 0.33607 -0.20750 8 1PZ 0.16574 0.09386 -0.10692 -0.05538 0.45092 9 3 C 1S -0.10337 0.14858 -0.12615 0.32243 0.43196 10 1PX -0.00005 0.00000 -0.00001 -0.00002 -0.00002 11 1PY 0.28657 -0.30134 0.35551 -0.33607 0.20750 12 1PZ 0.16574 -0.09386 0.10692 -0.05538 0.45092 13 4 H 1S 0.00000 -0.08640 0.06824 0.00000 0.00000 14 5 H 1S 0.00000 -0.08640 0.06830 0.00000 0.00000 15 6 H 1S -0.12358 -0.00948 -0.13959 0.09880 0.21117 16 7 H 1S 0.12358 -0.00948 -0.13959 -0.09880 -0.21117 17 8 O 1S 0.19791 -0.16540 0.02503 -0.03019 0.02510 18 1PX 0.00007 -0.00003 -0.00002 0.00003 0.00000 19 1PY -0.02145 -0.15084 0.40138 -0.41742 0.08894 20 1PZ 0.31900 -0.41130 -0.14718 0.00761 -0.07908 21 9 O 1S -0.19791 -0.16540 0.02503 0.03019 -0.02510 22 1PX -0.00007 -0.00003 -0.00002 -0.00003 0.00000 23 1PY 0.02145 -0.15084 0.40138 0.41742 -0.08894 24 1PZ 0.31900 0.41130 0.14718 0.00761 -0.07908 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18071 0.19875 0.20037 1 1 C 1S -0.50709 -0.00021 0.00000 0.07300 2 1PX -0.00033 0.67014 0.00000 -0.00006 3 1PY 0.38875 0.00024 0.00000 0.03509 4 1PZ 0.00000 0.00000 0.05722 0.00000 5 2 C 1S -0.00070 -0.00002 -0.06065 -0.31073 6 1PX 0.00000 0.00879 0.00003 0.00002 7 1PY -0.06051 -0.00005 -0.30172 -0.16524 8 1PZ 0.00457 -0.00002 -0.40527 -0.30282 9 3 C 1S -0.00070 -0.00002 0.06065 -0.31073 10 1PX 0.00000 0.00879 -0.00003 0.00002 11 1PY -0.06051 -0.00005 0.30172 -0.16524 12 1PZ -0.00457 0.00002 -0.40527 0.30282 13 4 H 1S 0.53344 -0.51876 0.00000 -0.02581 14 5 H 1S 0.53302 0.51919 0.00000 -0.02588 15 6 H 1S 0.04306 0.00006 0.48356 0.51937 16 7 H 1S 0.04306 0.00006 -0.48356 0.51937 17 8 O 1S -0.03116 -0.00001 0.02844 -0.00187 18 1PX 0.00004 -0.07773 0.00001 0.00000 19 1PY -0.07020 -0.00004 0.00124 0.08976 20 1PZ -0.00998 0.00000 0.06903 -0.05183 21 9 O 1S -0.03116 -0.00001 -0.02844 -0.00187 22 1PX 0.00004 -0.07773 -0.00001 0.00000 23 1PY -0.07020 -0.00004 -0.00124 0.08976 24 1PZ 0.00998 0.00000 0.06903 0.05183 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00003 1.10182 3 1PY -0.13991 0.00004 0.87937 4 1PZ 0.00000 0.00000 0.00000 0.69039 5 2 C 1S 0.01964 0.00000 0.00204 0.04323 1.12108 6 1PX 0.00000 -0.01177 0.00000 0.00001 0.00000 7 1PY -0.04054 0.00000 0.00983 0.07297 0.13657 8 1PZ 0.04781 -0.00001 0.02946 -0.01525 0.02737 9 3 C 1S 0.01964 0.00000 0.00204 -0.04323 0.34075 10 1PX 0.00000 -0.01177 0.00000 -0.00001 0.00002 11 1PY -0.04054 0.00000 0.00983 -0.07297 0.01636 12 1PZ -0.04781 0.00001 -0.02946 -0.01525 0.51348 13 4 H 1S 0.56187 0.69563 -0.39627 0.00000 0.02758 14 5 H 1S 0.56186 -0.69552 -0.39648 0.00000 0.02759 15 6 H 1S 0.04952 -0.00001 0.06471 0.07579 0.62078 16 7 H 1S 0.04952 -0.00001 0.06471 -0.07579 -0.03992 17 8 O 1S 0.05912 -0.00002 0.15118 -0.23510 0.01901 18 1PX 0.00004 0.10419 0.00005 -0.00009 -0.00001 19 1PY -0.20715 0.00005 -0.17792 0.41452 0.01402 20 1PZ 0.33597 -0.00008 0.51590 -0.46022 -0.06812 21 9 O 1S 0.05912 -0.00002 0.15118 0.23510 0.08951 22 1PX 0.00004 0.10419 0.00005 0.00009 0.00001 23 1PY -0.20715 0.00005 -0.17792 -0.41452 0.38953 24 1PZ -0.33597 0.00008 -0.51590 -0.46022 -0.17385 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00001 0.10786 0.97985 9 3 C 1S 0.00002 0.01636 -0.51348 1.12108 10 1PX 0.91799 0.00003 0.00002 0.00000 1.08170 11 1PY 0.00003 0.16199 -0.04172 0.13657 0.00000 12 1PZ -0.00002 0.04172 -0.57229 -0.02737 -0.00001 13 4 H 1S 0.00912 -0.04462 0.01029 0.02758 0.00912 14 5 H 1S -0.00911 -0.04464 0.01030 0.02759 -0.00911 15 6 H 1S -0.00004 0.51259 0.53950 -0.03992 -0.00001 16 7 H 1S -0.00001 0.02820 0.03267 0.62078 -0.00004 17 8 O 1S 0.00001 0.03943 -0.03297 0.08951 0.00000 18 1PX -0.27278 0.00000 -0.00001 0.00001 0.27551 19 1PY -0.00002 -0.04920 0.05083 0.38953 0.00002 20 1PZ 0.00002 0.02499 0.03681 0.17385 -0.00001 21 9 O 1S 0.00000 -0.28317 0.10409 0.01901 0.00001 22 1PX 0.27551 -0.00001 0.00001 -0.00001 -0.27278 23 1PY 0.00002 -0.66105 0.28748 0.01402 -0.00002 24 1PZ 0.00001 0.34813 0.00793 0.06812 -0.00002 11 12 13 14 15 11 1PY 0.84537 12 1PZ -0.10786 0.97985 13 4 H 1S -0.04462 -0.01029 0.86708 14 5 H 1S -0.04464 -0.01030 -0.05558 0.86708 15 6 H 1S 0.02820 -0.03267 -0.00166 -0.00166 0.81074 16 7 H 1S 0.51259 -0.53950 -0.00166 -0.00166 0.02455 17 8 O 1S -0.28317 -0.10409 0.00114 0.00113 0.02525 18 1PX -0.00001 -0.00001 -0.08070 0.08067 0.00001 19 1PY -0.66105 -0.28748 -0.00136 -0.00136 0.06042 20 1PZ -0.34813 0.00793 -0.04301 -0.04301 0.04977 21 9 O 1S 0.03943 0.03297 0.00114 0.00113 -0.00829 22 1PX 0.00000 0.00001 -0.08070 0.08067 -0.00001 23 1PY -0.04920 -0.05083 -0.00136 -0.00136 -0.01641 24 1PZ -0.02499 0.03681 0.04301 0.04301 0.03817 16 17 18 19 20 16 7 H 1S 0.81074 17 8 O 1S -0.00829 1.85905 18 1PX -0.00001 -0.00002 1.90606 19 1PY -0.01641 -0.09528 0.00003 1.24109 20 1PZ -0.03817 -0.25526 -0.00006 0.03591 1.38710 21 9 O 1S 0.02525 0.02512 0.00001 -0.05279 -0.00374 22 1PX 0.00001 0.00001 0.06977 -0.00001 0.00000 23 1PY 0.06042 -0.05279 -0.00001 -0.02847 -0.03196 24 1PZ -0.04977 0.00374 0.00000 0.03196 0.16155 21 22 23 24 21 9 O 1S 1.85905 22 1PX -0.00002 1.90606 23 1PY -0.09528 0.00003 1.24109 24 1PZ 0.25526 0.00006 -0.03591 1.38710 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 1.10182 3 1PY 0.00000 0.00000 0.87937 4 1PZ 0.00000 0.00000 0.00000 0.69039 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12108 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00000 0.00000 0.97985 9 3 C 1S 0.00000 0.00000 0.00000 1.12108 10 1PX 0.00000 0.00000 0.00000 0.00000 1.08170 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.84537 12 1PZ 0.00000 0.97985 13 4 H 1S 0.00000 0.00000 0.86708 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81074 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.81074 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.90606 19 1PY 0.00000 0.00000 0.00000 1.24109 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38710 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00000 1.90606 23 1PY 0.00000 0.00000 1.24109 24 1PZ 0.00000 0.00000 0.00000 1.38710 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 1.10182 3 1PY 0.87937 4 1PZ 0.69039 5 2 C 1S 1.12108 6 1PX 1.08170 7 1PY 0.84537 8 1PZ 0.97985 9 3 C 1S 1.12108 10 1PX 1.08170 11 1PY 0.84537 12 1PZ 0.97985 13 4 H 1S 0.86708 14 5 H 1S 0.86708 15 6 H 1S 0.81074 16 7 H 1S 0.81074 17 8 O 1S 1.85905 18 1PX 1.90606 19 1PY 1.24109 20 1PZ 1.38710 21 9 O 1S 1.85905 22 1PX 1.90606 23 1PY 1.24109 24 1PZ 1.38710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867083 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867078 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.810745 0.000000 0.000000 8 O 0.000000 6.393304 0.000000 9 O 0.000000 0.000000 6.393304 Mulliken charges: 1 1 C 0.198259 2 C -0.028001 3 C -0.028001 4 H 0.132917 5 H 0.132922 6 H 0.189255 7 H 0.189255 8 O -0.393304 9 O -0.393304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464098 2 C 0.161255 3 C 0.161255 8 O -0.393304 9 O -0.393304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3965 Z= 0.0000 Tot= 0.3965 N-N= 1.171029243045D+02 E-N=-1.997885249178D+02 KE=-1.523814314584D+01 Symmetry A' KE=-1.023496945702D+01 Symmetry A" KE=-5.003173688819D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184226 -0.968047 2 O -1.074301 -0.819371 3 O -0.982047 -0.883926 4 O -0.888667 -0.756561 5 O -0.816840 -0.678286 6 O -0.662732 -0.555695 7 O -0.635770 -0.525232 8 O -0.585026 -0.417081 9 O -0.580484 -0.466695 10 O -0.509988 -0.395701 11 O -0.496663 -0.285026 12 O -0.470862 -0.400963 13 O -0.465392 -0.252209 14 O -0.324624 -0.214278 15 V 0.023942 -0.208796 16 V 0.047298 -0.141163 17 V 0.069220 -0.101651 18 V 0.097528 -0.085559 19 V 0.149932 -0.060839 20 V 0.162768 -0.154340 21 V 0.174000 -0.233452 22 V 0.180710 -0.205823 23 V 0.198751 -0.178686 24 V 0.200367 -0.206310 Total kinetic energy from orbitals=-1.523814314584D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C3H4O2|AP3714|29-Nov-2016 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|C,-1.8419745799,0.5236384137,-0.0472 482231|C,-0.0567960867,1.8877133809,0.395294027|C,-1.1404584,2.6777751 296,0.285883088|H,-2.0120378966,0.1494488424,-1.0648947288|H,-2.328240 263,-0.0307685635,0.7655777169|H,0.985545776,2.0204281262,0.5884000702 |H,-1.3500605586,3.7232401574,0.352587789|O,-2.2841428815,1.9123814028 ,0.013140853|O,-0.4050128584,0.5423708989,0.2028654357||Version=EM64W- G09RevD.01|State=1-A'|HF=-0.0880314|RMSD=3.215e-009|RMSF=1.503e-005|Di pole=0.0886293,0.1253792,0.0275388|PG=CS [SG(C1H2),X(C2H2O2)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:39:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8419745799,0.5236384137,-0.0472482231 C,0,-0.0567960867,1.8877133809,0.395294027 C,0,-1.1404584,2.6777751296,0.285883088 H,0,-2.0120378966,0.1494488424,-1.0648947288 H,0,-2.328240263,-0.0307685635,0.7655777169 H,0,0.985545776,2.0204281262,0.5884000702 H,0,-1.3500605586,3.7232401574,0.352587789 O,0,-2.2841428815,1.9123814028,0.013140853 O,0,-0.4050128584,0.5423708989,0.2028654357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4587 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.4768 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4218 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4218 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.4191 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.4191 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2177 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 136.6788 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.6105 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 112.7107 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 136.6788 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.6105 calculate D2E/DX2 analytically ! ! A12 A(7,3,8) 112.7107 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2806 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2806 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -116.334 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 116.3498 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 0.0101 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 116.334 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -116.3498 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -0.0101 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) -179.9938 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,7) 179.9938 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 0.0065 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,1) -179.9981 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -0.0065 calculate D2E/DX2 analytically ! ! D14 D(7,3,8,1) 179.9981 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 -1.841975 0.523638 -0.047248 2 6 0 -0.056796 1.887713 0.395294 3 6 0 -1.140458 2.677775 0.285883 4 1 0 -2.012038 0.149449 -1.064895 5 1 0 -2.328240 -0.030769 0.765578 6 1 0 0.985546 2.020428 0.588400 7 1 0 -1.350061 3.723240 0.352588 8 8 0 -2.284143 1.912381 0.013141 9 8 0 -0.405013 0.542371 0.202865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289849 0.000000 3 C 2.289849 1.345545 0.000000 4 H 1.097517 2.996112 2.996112 0.000000 5 H 1.097501 2.996188 2.996188 1.866304 0.000000 6 H 3.261794 1.068354 2.245777 3.901212 3.901279 7 H 3.261794 2.245777 1.068354 3.901212 3.901279 8 O 1.458687 2.260027 1.402936 2.084258 2.084212 9 O 1.458687 1.402936 2.260027 2.084258 2.084212 6 7 8 9 6 H 0.000000 7 H 2.900040 0.000000 8 O 3.321665 2.065658 0.000000 9 O 2.065658 3.321665 2.333250 0.000000 Stoichiometry C3H4O2 Framework group CS[SG(CH2),X(C2H2O2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000125 -1.183259 0.000000 2 6 0 -0.000034 1.005526 0.672773 3 6 0 -0.000034 1.005526 -0.672773 4 1 0 0.933364 -1.760849 0.000000 5 1 0 -0.932940 -1.761097 0.000000 6 1 0 -0.000114 1.738511 1.450020 7 1 0 -0.000114 1.738511 -1.450020 8 8 0 -0.000034 -0.307615 -1.166625 9 8 0 -0.000034 -0.307615 1.166625 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846523 8.3679311 4.3916752 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000236605989 -2.236036105862 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.000063960794 1.900169630868 1.271356119718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.000063960794 1.900169630868 -1.271356119718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 1.763802134946 -3.327521597591 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -1.763001782912 -3.327990546439 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.000214542865 3.285309428240 2.740140881666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.000214542865 3.285309428240 -2.740140881666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -0.000063960794 -0.581307852981 -2.204601401408 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -0.000063960794 -0.581307852981 2.204601401408 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 14 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 14 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1029243045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= T EigKep= 7.07D-01 NBF= 14 10 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 14 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\oxolane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888086. 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(RPM6) = -0.880313629012E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871746. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=3.88D-01 Max=3.59D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=6.38D-02 Max=3.12D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.77D-03 Max=4.05D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=1.11D-03 Max=5.99D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=1.30D-04 Max=5.31D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 21 RMS=1.44D-05 Max=6.84D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 21 RMS=1.23D-06 Max=6.42D-06 NDo= 21 LinEq1: Iter= 7 NonCon= 8 RMS=1.47D-07 Max=8.16D-07 NDo= 21 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 21 LinEq1: Iter= 9 NonCon= 0 RMS=9.22D-10 Max=4.33D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02394 0.04730 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16277 0.17400 0.18071 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.07430 -0.98205 -0.88867 -0.81684 1 1 C 1S 0.32604 0.00000 -0.42044 0.48805 0.00000 2 1PX -0.00003 0.00000 0.00001 0.00002 0.00000 3 1PY 0.19675 0.00000 0.02627 -0.12657 0.00000 4 1PZ 0.00000 -0.24422 0.00000 0.00000 0.29842 5 2 C 1S 0.30234 -0.15635 0.46785 0.20704 -0.35751 6 1PX 0.00000 0.00000 -0.00001 0.00001 0.00001 7 1PY -0.18265 0.14621 0.06717 0.16010 -0.01304 8 1PZ -0.07671 -0.11877 -0.13139 -0.21936 -0.26197 9 3 C 1S 0.30234 0.15635 0.46785 0.20704 0.35751 10 1PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 11 1PY -0.18265 -0.14621 0.06717 0.16010 0.01304 12 1PZ 0.07671 -0.11877 0.13139 0.21936 -0.26197 13 4 H 1S 0.09983 0.00000 -0.19038 0.25362 0.00000 14 5 H 1S 0.09983 0.00000 -0.19039 0.25363 0.00000 15 6 H 1S 0.06461 -0.06343 0.19139 0.07324 -0.27376 16 7 H 1S 0.06461 0.06343 0.19139 0.07324 0.27376 17 8 O 1S 0.48037 0.62727 -0.15193 -0.36155 -0.13932 18 1PX 0.00001 0.00001 -0.00002 0.00002 -0.00002 19 1PY 0.07054 0.06796 0.26706 -0.16029 0.40037 20 1PZ 0.21672 0.09024 -0.05776 0.17371 -0.06487 21 9 O 1S 0.48037 -0.62727 -0.15193 -0.36155 0.13932 22 1PX 0.00001 -0.00001 -0.00002 0.00002 0.00002 23 1PY 0.07054 -0.06796 0.26706 -0.16029 -0.40037 24 1PZ -0.21672 0.09024 0.05776 -0.17371 -0.06487 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63577 -0.58503 -0.58048 -0.50999 1 1 C 1S -0.12182 0.00005 0.15392 0.00000 0.07273 2 1PX 0.00000 0.59809 -0.00006 0.00000 -0.00006 3 1PY 0.32929 0.00000 -0.33044 0.00000 0.40821 4 1PZ 0.00000 0.00000 0.00000 0.37329 0.00000 5 2 C 1S -0.10193 0.00000 -0.01671 0.19201 -0.04044 6 1PX 0.00003 0.21989 -0.00007 0.00000 -0.00002 7 1PY -0.26821 -0.00005 -0.32709 0.33123 0.09699 8 1PZ -0.29013 0.00008 0.22268 0.13385 0.42779 9 3 C 1S -0.10193 0.00000 -0.01671 -0.19201 -0.04044 10 1PX 0.00003 0.21989 -0.00007 0.00000 -0.00002 11 1PY -0.26821 -0.00005 -0.32709 -0.33123 0.09699 12 1PZ 0.29013 -0.00008 -0.22268 0.13385 -0.42779 13 4 H 1S -0.18068 0.32918 0.20738 0.00000 -0.12903 14 5 H 1S -0.18073 -0.32907 0.20751 0.00000 -0.12903 15 6 H 1S -0.30205 0.00000 -0.04866 0.33251 0.26278 16 7 H 1S -0.30205 0.00000 -0.04866 -0.33251 0.26278 17 8 O 1S -0.18847 -0.00003 -0.17709 0.08004 -0.14000 18 1PX 0.00003 0.40555 -0.00012 -0.00006 0.00002 19 1PY 0.04353 0.00011 0.44634 0.36628 0.00738 20 1PZ 0.33249 -0.00004 0.02688 -0.12122 0.33858 21 9 O 1S -0.18847 -0.00003 -0.17709 -0.08004 -0.14000 22 1PX 0.00003 0.40555 -0.00012 0.00006 0.00002 23 1PY 0.04353 0.00011 0.44634 -0.36628 0.00738 24 1PZ -0.33249 0.00004 -0.02688 -0.12122 -0.33858 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47086 -0.46539 -0.32462 0.02394 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.41918 0.00000 -0.13226 0.00000 3 1PY 0.00000 -0.00007 0.00000 -0.00002 0.00000 4 1PZ -0.23907 0.00000 0.00006 0.00000 -0.00007 5 2 C 1S -0.07715 0.00002 0.00003 0.00000 0.00002 6 1PX -0.00006 0.47710 -0.20231 -0.47323 0.67755 7 1PY 0.19895 -0.00001 -0.00003 -0.00002 0.00004 8 1PZ 0.03522 0.00003 -0.00001 -0.00002 0.00000 9 3 C 1S 0.07715 0.00002 -0.00003 0.00000 -0.00002 10 1PX 0.00006 0.47710 0.20231 -0.47323 -0.67755 11 1PY -0.19895 -0.00001 0.00003 -0.00002 -0.00004 12 1PZ 0.03522 -0.00003 -0.00001 0.00002 0.00000 13 4 H 1S 0.00000 -0.30749 0.00000 -0.16672 0.00000 14 5 H 1S 0.00000 0.30749 0.00000 0.16669 0.00000 15 6 H 1S 0.08375 0.00000 0.00001 -0.00001 -0.00001 16 7 H 1S -0.08375 0.00000 -0.00001 -0.00001 0.00001 17 8 O 1S -0.19800 -0.00001 0.00004 -0.00001 -0.00002 18 1PX 0.00020 0.29996 0.67755 0.48940 0.20231 19 1PY 0.13532 0.00003 0.00002 0.00001 0.00003 20 1PZ 0.60010 -0.00002 -0.00021 -0.00003 -0.00003 21 9 O 1S 0.19800 -0.00001 -0.00004 -0.00001 0.00002 22 1PX -0.00020 0.29996 -0.67755 0.48940 -0.20231 23 1PY -0.13532 0.00003 -0.00002 0.00001 -0.00003 24 1PZ 0.60010 0.00002 -0.00021 0.00003 -0.00003 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06922 0.09753 0.14993 0.16277 1 1 C 1S 0.00000 0.31447 0.27122 0.00000 0.00000 2 1PX 0.00000 -0.00006 -0.00005 0.00000 0.00000 3 1PY 0.00000 0.45173 0.45155 0.00000 0.00000 4 1PZ 0.66793 0.00000 0.00000 0.43603 -0.12362 5 2 C 1S 0.10337 0.14858 -0.12615 -0.32243 -0.43196 6 1PX 0.00005 0.00000 -0.00001 0.00002 0.00002 7 1PY -0.28657 -0.30134 0.35551 0.33607 -0.20750 8 1PZ 0.16574 0.09386 -0.10692 -0.05538 0.45092 9 3 C 1S -0.10337 0.14858 -0.12615 0.32243 0.43196 10 1PX -0.00005 0.00000 -0.00001 -0.00002 -0.00002 11 1PY 0.28657 -0.30134 0.35551 -0.33607 0.20750 12 1PZ 0.16574 -0.09386 0.10692 -0.05538 0.45092 13 4 H 1S 0.00000 -0.08640 0.06824 0.00000 0.00000 14 5 H 1S 0.00000 -0.08640 0.06830 0.00000 0.00000 15 6 H 1S -0.12358 -0.00948 -0.13959 0.09880 0.21117 16 7 H 1S 0.12358 -0.00948 -0.13959 -0.09880 -0.21117 17 8 O 1S 0.19791 -0.16540 0.02503 -0.03019 0.02510 18 1PX 0.00007 -0.00003 -0.00002 0.00003 0.00000 19 1PY -0.02145 -0.15084 0.40138 -0.41742 0.08894 20 1PZ 0.31900 -0.41130 -0.14718 0.00761 -0.07908 21 9 O 1S -0.19791 -0.16540 0.02503 0.03019 -0.02510 22 1PX -0.00007 -0.00003 -0.00002 -0.00003 0.00000 23 1PY 0.02145 -0.15084 0.40138 0.41742 -0.08894 24 1PZ 0.31900 0.41130 0.14718 0.00761 -0.07908 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18071 0.19875 0.20037 1 1 C 1S -0.50709 -0.00021 0.00000 0.07300 2 1PX -0.00033 0.67014 0.00000 -0.00006 3 1PY 0.38875 0.00024 0.00000 0.03509 4 1PZ 0.00000 0.00000 0.05722 0.00000 5 2 C 1S -0.00070 -0.00002 -0.06065 -0.31073 6 1PX 0.00000 0.00879 0.00003 0.00002 7 1PY -0.06051 -0.00005 -0.30172 -0.16524 8 1PZ 0.00457 -0.00002 -0.40527 -0.30282 9 3 C 1S -0.00070 -0.00002 0.06065 -0.31073 10 1PX 0.00000 0.00879 -0.00003 0.00002 11 1PY -0.06051 -0.00005 0.30172 -0.16524 12 1PZ -0.00457 0.00002 -0.40527 0.30282 13 4 H 1S 0.53344 -0.51876 0.00000 -0.02581 14 5 H 1S 0.53302 0.51919 0.00000 -0.02588 15 6 H 1S 0.04306 0.00006 0.48356 0.51937 16 7 H 1S 0.04306 0.00006 -0.48356 0.51937 17 8 O 1S -0.03116 -0.00001 0.02844 -0.00187 18 1PX 0.00004 -0.07773 0.00001 0.00000 19 1PY -0.07020 -0.00004 0.00124 0.08976 20 1PZ -0.00998 0.00000 0.06903 -0.05183 21 9 O 1S -0.03116 -0.00001 -0.02844 -0.00187 22 1PX 0.00004 -0.07773 -0.00001 0.00000 23 1PY -0.07020 -0.00004 -0.00124 0.08976 24 1PZ 0.00998 0.00000 0.06903 0.05183 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00003 1.10182 3 1PY -0.13991 0.00004 0.87937 4 1PZ 0.00000 0.00000 0.00000 0.69039 5 2 C 1S 0.01964 0.00000 0.00204 0.04323 1.12108 6 1PX 0.00000 -0.01177 0.00000 0.00001 0.00000 7 1PY -0.04054 0.00000 0.00983 0.07297 0.13657 8 1PZ 0.04781 -0.00001 0.02946 -0.01525 0.02737 9 3 C 1S 0.01964 0.00000 0.00204 -0.04323 0.34075 10 1PX 0.00000 -0.01177 0.00000 -0.00001 0.00002 11 1PY -0.04054 0.00000 0.00983 -0.07297 0.01636 12 1PZ -0.04781 0.00001 -0.02946 -0.01525 0.51348 13 4 H 1S 0.56187 0.69563 -0.39627 0.00000 0.02758 14 5 H 1S 0.56186 -0.69552 -0.39648 0.00000 0.02759 15 6 H 1S 0.04952 -0.00001 0.06471 0.07579 0.62078 16 7 H 1S 0.04952 -0.00001 0.06471 -0.07579 -0.03992 17 8 O 1S 0.05912 -0.00002 0.15118 -0.23510 0.01901 18 1PX 0.00004 0.10419 0.00005 -0.00009 -0.00001 19 1PY -0.20715 0.00005 -0.17792 0.41452 0.01402 20 1PZ 0.33597 -0.00008 0.51590 -0.46022 -0.06812 21 9 O 1S 0.05912 -0.00002 0.15118 0.23510 0.08951 22 1PX 0.00004 0.10419 0.00005 0.00009 0.00001 23 1PY -0.20715 0.00005 -0.17792 -0.41452 0.38953 24 1PZ -0.33597 0.00008 -0.51590 -0.46022 -0.17385 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00001 0.10786 0.97985 9 3 C 1S 0.00002 0.01636 -0.51348 1.12108 10 1PX 0.91799 0.00003 0.00002 0.00000 1.08170 11 1PY 0.00003 0.16199 -0.04172 0.13657 0.00000 12 1PZ -0.00002 0.04172 -0.57229 -0.02737 -0.00001 13 4 H 1S 0.00912 -0.04462 0.01029 0.02758 0.00912 14 5 H 1S -0.00911 -0.04464 0.01030 0.02759 -0.00911 15 6 H 1S -0.00004 0.51259 0.53950 -0.03992 -0.00001 16 7 H 1S -0.00001 0.02820 0.03267 0.62078 -0.00004 17 8 O 1S 0.00001 0.03943 -0.03297 0.08951 0.00000 18 1PX -0.27278 0.00000 -0.00001 0.00001 0.27551 19 1PY -0.00002 -0.04920 0.05083 0.38953 0.00002 20 1PZ 0.00002 0.02499 0.03681 0.17385 -0.00001 21 9 O 1S 0.00000 -0.28317 0.10409 0.01901 0.00001 22 1PX 0.27551 -0.00001 0.00001 -0.00001 -0.27278 23 1PY 0.00002 -0.66105 0.28748 0.01402 -0.00002 24 1PZ 0.00001 0.34813 0.00793 0.06812 -0.00002 11 12 13 14 15 11 1PY 0.84537 12 1PZ -0.10786 0.97985 13 4 H 1S -0.04462 -0.01029 0.86708 14 5 H 1S -0.04464 -0.01030 -0.05558 0.86708 15 6 H 1S 0.02820 -0.03267 -0.00166 -0.00166 0.81074 16 7 H 1S 0.51259 -0.53950 -0.00166 -0.00166 0.02455 17 8 O 1S -0.28317 -0.10409 0.00114 0.00113 0.02525 18 1PX -0.00001 -0.00001 -0.08070 0.08067 0.00001 19 1PY -0.66105 -0.28748 -0.00136 -0.00136 0.06042 20 1PZ -0.34813 0.00793 -0.04301 -0.04301 0.04977 21 9 O 1S 0.03943 0.03297 0.00114 0.00113 -0.00829 22 1PX 0.00000 0.00001 -0.08070 0.08067 -0.00001 23 1PY -0.04920 -0.05083 -0.00136 -0.00136 -0.01641 24 1PZ -0.02499 0.03681 0.04301 0.04301 0.03817 16 17 18 19 20 16 7 H 1S 0.81074 17 8 O 1S -0.00829 1.85905 18 1PX -0.00001 -0.00002 1.90606 19 1PY -0.01641 -0.09528 0.00003 1.24109 20 1PZ -0.03817 -0.25526 -0.00006 0.03591 1.38710 21 9 O 1S 0.02525 0.02512 0.00001 -0.05279 -0.00374 22 1PX 0.00001 0.00001 0.06977 -0.00001 0.00000 23 1PY 0.06042 -0.05279 -0.00001 -0.02847 -0.03196 24 1PZ -0.04977 0.00374 0.00000 0.03196 0.16155 21 22 23 24 21 9 O 1S 1.85905 22 1PX -0.00002 1.90606 23 1PY -0.09528 0.00003 1.24109 24 1PZ 0.25526 0.00006 -0.03591 1.38710 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 1.10182 3 1PY 0.00000 0.00000 0.87937 4 1PZ 0.00000 0.00000 0.00000 0.69039 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12108 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08170 7 1PY 0.00000 0.84537 8 1PZ 0.00000 0.00000 0.97985 9 3 C 1S 0.00000 0.00000 0.00000 1.12108 10 1PX 0.00000 0.00000 0.00000 0.00000 1.08170 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.84537 12 1PZ 0.00000 0.97985 13 4 H 1S 0.00000 0.00000 0.86708 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81074 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.81074 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.90606 19 1PY 0.00000 0.00000 0.00000 1.24109 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.38710 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00000 1.90606 23 1PY 0.00000 0.00000 1.24109 24 1PZ 0.00000 0.00000 0.00000 1.38710 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 1.10182 3 1PY 0.87937 4 1PZ 0.69039 5 2 C 1S 1.12108 6 1PX 1.08170 7 1PY 0.84537 8 1PZ 0.97985 9 3 C 1S 1.12108 10 1PX 1.08170 11 1PY 0.84537 12 1PZ 0.97985 13 4 H 1S 0.86708 14 5 H 1S 0.86708 15 6 H 1S 0.81074 16 7 H 1S 0.81074 17 8 O 1S 1.85905 18 1PX 1.90606 19 1PY 1.24109 20 1PZ 1.38710 21 9 O 1S 1.85905 22 1PX 1.90606 23 1PY 1.24109 24 1PZ 1.38710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867083 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867078 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.810745 0.000000 0.000000 8 O 0.000000 6.393304 0.000000 9 O 0.000000 0.000000 6.393304 Mulliken charges: 1 1 C 0.198259 2 C -0.028001 3 C -0.028001 4 H 0.132917 5 H 0.132922 6 H 0.189255 7 H 0.189255 8 O -0.393304 9 O -0.393304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464098 2 C 0.161255 3 C 0.161255 8 O -0.393304 9 O -0.393304 APT charges: 1 1 C 0.360996 2 C 0.081446 3 C 0.081446 4 H 0.094026 5 H 0.094038 6 H 0.236824 7 H 0.236824 8 O -0.592797 9 O -0.592797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549059 2 C 0.318270 3 C 0.318270 8 O -0.592797 9 O -0.592797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3965 Z= 0.0000 Tot= 0.3965 N-N= 1.171029243045D+02 E-N=-1.997885249187D+02 KE=-1.523814314625D+01 Symmetry A' KE=-1.023496945717D+01 Symmetry A" KE=-5.003173689074D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184226 -0.968047 2 O -1.074301 -0.819371 3 O -0.982047 -0.883926 4 O -0.888667 -0.756561 5 O -0.816840 -0.678286 6 O -0.662732 -0.555695 7 O -0.635770 -0.525232 8 O -0.585026 -0.417081 9 O -0.580484 -0.466695 10 O -0.509988 -0.395701 11 O -0.496663 -0.285026 12 O -0.470862 -0.400963 13 O -0.465392 -0.252209 14 O -0.324624 -0.214278 15 V 0.023942 -0.208796 16 V 0.047298 -0.141163 17 V 0.069220 -0.101651 18 V 0.097528 -0.085559 19 V 0.149932 -0.060839 20 V 0.162768 -0.154340 21 V 0.174000 -0.233452 22 V 0.180710 -0.205823 23 V 0.198751 -0.178686 24 V 0.200367 -0.206310 Total kinetic energy from orbitals=-1.523814314625D+01 Exact polarizability: 11.150 -0.001 32.812 0.000 0.000 47.207 Approx polarizability: 6.708 -0.001 25.497 0.000 0.000 38.702 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1732 -0.0963 -0.0005 2.0680 3.6431 4.4137 Low frequencies --- 215.3826 404.7806 695.3628 Diagonal vibrational polarizability: 21.5785109 4.3747281 5.1833585 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 -- 215.3826 404.7806 695.3628 Red. masses -- 2.8365 2.8988 6.8743 Frc consts -- 0.0775 0.2798 1.9584 IR Inten -- 31.2873 0.0000 0.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 2 6 0.11 0.00 0.00 0.24 0.00 0.00 0.00 0.20 -0.02 3 6 0.11 0.00 0.00 -0.24 0.00 0.00 0.00 0.20 0.02 4 1 0.46 0.42 0.00 0.00 0.00 0.06 -0.03 -0.36 0.00 5 1 0.46 -0.42 0.00 0.00 0.00 -0.06 0.03 -0.36 0.00 6 1 0.21 0.00 0.00 0.65 0.00 0.00 0.00 -0.20 0.34 7 1 0.21 0.00 0.00 -0.65 0.00 0.00 0.00 -0.20 -0.34 8 8 -0.20 0.00 0.00 0.15 0.00 0.00 0.00 -0.01 0.37 9 8 -0.20 0.00 0.00 -0.15 0.00 0.00 0.00 -0.01 -0.37 4 5 6 A" A" A' Frequencies -- 793.3571 797.9045 826.0644 Red. masses -- 1.5055 8.3761 1.1867 Frc consts -- 0.5583 3.1419 0.4771 IR Inten -- 0.0000 5.4120 81.1486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.26 -0.01 0.00 0.00 2 6 -0.15 0.00 0.00 0.00 0.28 0.33 0.09 0.00 0.00 3 6 0.15 0.00 0.00 0.00 -0.28 0.33 0.09 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.10 -0.01 0.01 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.10 -0.01 -0.01 0.00 6 1 0.69 0.00 0.00 0.00 0.31 0.30 -0.70 0.00 0.00 7 1 -0.69 0.00 0.00 0.00 -0.31 0.30 -0.70 0.00 0.00 8 8 -0.01 0.00 0.00 0.00 -0.23 -0.17 -0.02 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.23 -0.17 -0.02 0.00 0.00 7 8 9 A" A' A" Frequencies -- 977.4020 987.8707 1023.2181 Red. masses -- 2.3185 1.4896 1.0388 Frc consts -- 1.3050 0.8565 0.6408 IR Inten -- 79.0996 2.8872 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.19 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.36 -0.27 -0.64 0.00 0.00 0.00 0.71 5 1 0.00 0.00 0.36 -0.27 0.64 0.00 0.00 0.00 -0.71 6 1 0.00 -0.42 0.38 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.42 0.38 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 -0.15 -0.05 0.00 0.00 -0.03 0.00 0.00 9 8 0.00 0.01 -0.15 -0.05 0.00 0.00 0.03 0.00 0.00 10 11 12 A' A" A' Frequencies -- 1046.0017 1047.2544 1121.2518 Red. masses -- 2.1320 6.2711 2.4512 Frc consts -- 1.3743 4.0523 1.8156 IR Inten -- 27.2249 57.8335 2.1732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 0.00 0.00 0.27 0.00 0.12 0.00 2 6 0.00 -0.03 0.02 0.00 0.34 0.00 0.00 -0.16 -0.01 3 6 0.00 -0.03 -0.02 0.00 -0.34 0.00 0.00 -0.16 0.01 4 1 0.02 0.24 0.00 0.00 0.00 -0.36 0.04 0.15 0.00 5 1 -0.02 0.24 0.00 0.00 0.00 -0.36 -0.04 0.15 0.00 6 1 0.00 -0.46 0.43 0.00 0.37 -0.13 0.00 0.37 -0.53 7 1 0.00 -0.46 -0.43 0.00 -0.37 -0.13 0.00 0.37 0.53 8 8 0.00 -0.07 0.07 0.00 0.24 -0.07 0.00 0.04 0.15 9 8 0.00 -0.07 -0.07 0.00 -0.24 -0.07 0.00 0.04 -0.15 13 14 15 A' A" A' Frequencies -- 1181.1583 1197.7287 1284.5445 Red. masses -- 3.2811 1.2763 1.1297 Frc consts -- 2.6971 1.0788 1.0982 IR Inten -- 145.7628 2.6078 3.3385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 2 6 0.00 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 3 6 0.00 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 4 1 -0.11 -0.10 0.00 0.00 0.00 0.42 0.41 0.57 0.00 5 1 0.11 -0.10 0.00 0.00 0.00 0.42 -0.41 0.57 0.00 6 1 0.00 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 7 1 0.00 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 8 8 0.00 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 9 8 0.00 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 16 17 18 A" A' A' Frequencies -- 1307.0161 1698.6073 2659.3055 Red. masses -- 1.6732 7.5837 1.0965 Frc consts -- 1.6841 12.8920 4.5688 IR Inten -- 27.2113 18.4979 39.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 -0.03 0.00 -0.09 0.00 0.00 2 6 0.00 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 3 6 0.00 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 4 1 0.00 0.00 0.63 0.02 -0.02 0.00 0.58 -0.40 0.00 5 1 0.00 0.00 0.63 -0.02 -0.02 0.00 0.58 0.40 0.00 6 1 0.00 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 7 1 0.00 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 8 8 0.00 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 9 8 0.00 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 2696.9308 2770.8264 2784.6032 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4558 4.8659 5.0043 IR Inten -- 32.7744 236.7010 131.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 4 1 0.60 -0.37 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 1 -0.60 -0.37 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 1 0.00 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.51 7 1 0.00 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80811 215.67353 410.94596 X 0.00000 -0.00006 1.00000 Y 0.00000 1.00000 0.00006 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41680 0.40160 0.21077 Rotational constants (GHZ): 8.68465 8.36793 4.39168 Zero-point vibrational energy 164585.6 (Joules/Mol) 39.33691 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.89 582.39 1000.47 1141.46 1148.01 (Kelvin) 1188.52 1406.26 1421.32 1472.18 1504.96 1506.76 1613.23 1699.42 1723.26 1848.17 1880.50 2443.91 3826.14 3880.28 3986.60 4006.42 Zero-point correction= 0.062687 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035754 Sum of electronic and zero-point Energies= -0.025344 Sum of electronic and thermal Energies= -0.021068 Sum of electronic and thermal Enthalpies= -0.020124 Sum of electronic and thermal Free Energies= -0.052277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.020 14.831 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.870 4.509 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358312D-16 -16.445739 -37.867714 Total V=0 0.244559D+13 12.388384 28.525309 Vib (Bot) 0.307006D-28 -28.512853 -65.653269 Vib (Bot) 1 0.920144D+00 -0.036144 -0.083225 Vib (Bot) 2 0.438782D+00 -0.357751 -0.823752 Vib (V=0) 0.209542D+01 0.321271 0.739754 Vib (V=0) 1 0.154722D+01 0.189551 0.436458 Vib (V=0) 2 0.116523D+01 0.066411 0.152918 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485812D+05 4.686468 10.790992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020264 -0.000028388 -0.000004284 2 6 -0.000038502 0.000000873 -0.000001633 3 6 0.000012484 -0.000036299 0.000003514 4 1 0.000011309 0.000015329 -0.000001318 5 1 0.000003930 0.000007103 0.000012366 6 1 0.000003051 0.000007460 -0.000001215 7 1 0.000006308 0.000005085 -0.000000886 8 8 0.000023633 0.000005092 -0.000001980 9 8 -0.000001949 0.000023744 -0.000004563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038502 RMS 0.000015030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040604 RMS 0.000009584 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07576 0.07802 0.08287 0.08823 0.09277 Eigenvalues --- 0.18557 0.23973 0.25100 0.25624 0.27010 Eigenvalues --- 0.27873 0.30409 0.33114 0.34807 0.43310 Eigenvalues --- 0.68985 Angle between quadratic step and forces= 59.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008035 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 -0.00001 0.00000 -0.00003 -0.00003 2.07398 R2 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R3 2.75652 -0.00001 0.00000 0.00003 0.00003 2.75655 R4 2.75652 -0.00001 0.00000 0.00003 0.00003 2.75655 R5 2.54271 -0.00004 0.00000 -0.00005 -0.00005 2.54266 R6 2.01890 0.00000 0.00000 0.00002 0.00002 2.01892 R7 2.65117 -0.00002 0.00000 -0.00005 -0.00005 2.65111 R8 2.01890 0.00000 0.00000 0.00002 0.00002 2.01892 R9 2.65117 -0.00002 0.00000 -0.00005 -0.00005 2.65111 A1 2.03290 0.00002 0.00000 0.00029 0.00029 2.03320 A2 1.89232 0.00000 0.00000 -0.00009 -0.00009 1.89223 A3 1.89232 0.00000 0.00000 -0.00009 -0.00009 1.89223 A4 1.89227 0.00000 0.00000 -0.00004 -0.00004 1.89223 A5 1.89227 0.00000 0.00000 -0.00004 -0.00004 1.89223 A6 1.85385 -0.00001 0.00000 -0.00005 -0.00005 1.85380 A7 2.38549 -0.00001 0.00000 -0.00008 -0.00008 2.38541 A8 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A9 1.96717 0.00000 0.00000 0.00007 0.00007 1.96725 A10 2.38549 -0.00001 0.00000 -0.00008 -0.00008 2.38541 A11 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A12 1.96717 0.00000 0.00000 0.00007 0.00007 1.96725 A13 1.85495 0.00000 0.00000 0.00002 0.00002 1.85496 A14 1.85495 0.00000 0.00000 0.00002 0.00002 1.85496 D1 -2.03041 0.00001 0.00000 0.00000 0.00000 -2.03041 D2 2.03069 -0.00001 0.00000 -0.00028 -0.00028 2.03041 D3 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D4 2.03041 -0.00001 0.00000 0.00000 0.00000 2.03041 D5 -2.03069 0.00001 0.00000 0.00028 0.00028 -2.03041 D6 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D9 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D12 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D13 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D14 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-9.443248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4587 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,5) 116.4768 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4218 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4218 -DE/DX = 0.0 ! ! A4 A(5,1,8) 108.4191 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.4191 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2177 -DE/DX = 0.0 ! ! A7 A(3,2,6) 136.6788 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.6105 -DE/DX = 0.0 ! ! A9 A(6,2,9) 112.7107 -DE/DX = 0.0 ! ! A10 A(2,3,7) 136.6788 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.6105 -DE/DX = 0.0 ! ! A12 A(7,3,8) 112.7107 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2806 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2806 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -116.334 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 116.3498 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0101 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 116.334 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -116.3498 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0101 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 180.0062 -DE/DX = 0.0 ! ! D9 D(9,2,3,7) -180.0062 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0065 -DE/DX = 0.0 ! ! D12 D(6,2,9,1) 180.0019 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0065 -DE/DX = 0.0 ! ! 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:39:49 2016.