Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\13dioxolePM6try2.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 -1.18348 -0.00008 0.00002 C 0.99478 -0.68074 0.18966 C 1.00544 0.67283 0.00001 H -1.65165 0.08154 0.98918 H 1.72732 -1.45831 0.20656 H 1.73869 1.44989 0.00002 H -1.86198 -0.07634 -0.85911 O -0.30748 -1.16669 -0.00002 O -0.30771 1.16663 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 estimate D2E/DX2 ! ! R2 R(1,7) 1.0974 estimate D2E/DX2 ! ! R3 R(1,8) 1.4589 estimate D2E/DX2 ! ! R4 R(1,9) 1.4588 estimate D2E/DX2 ! ! R5 R(2,3) 1.3668 estimate D2E/DX2 ! ! R6 R(2,5) 1.0684 estimate D2E/DX2 ! ! R7 R(2,8) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0684 estimate D2E/DX2 ! ! R9 R(3,9) 1.4029 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5555 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4006 estimate D2E/DX2 ! ! A3 A(4,1,9) 101.3408 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.401 estimate D2E/DX2 ! ! A5 A(7,1,9) 115.2599 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2043 estimate D2E/DX2 ! ! A7 A(3,2,5) 135.8538 estimate D2E/DX2 ! ! A8 A(3,2,8) 109.3608 estimate D2E/DX2 ! ! A9 A(5,2,8) 112.7372 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.5189 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.9543 estimate D2E/DX2 ! ! A12 A(6,3,9) 112.7301 estimate D2E/DX2 ! ! A13 A(1,8,2) 106.2837 estimate D2E/DX2 ! ! A14 A(1,9,3) 106.2847 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -100.11 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 132.5018 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 8.0993 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 113.1724 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -120.043 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -0.0031 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -15.4702 estimate D2E/DX2 ! ! D8 D(5,2,3,9) 175.9418 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -177.3146 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 14.0974 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -13.611 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 179.999 estimate D2E/DX2 ! ! D13 D(2,3,9,1) -8.4866 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -179.9977 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 -1.183481 -0.000082 0.000016 2 6 0 0.994782 -0.680740 0.189655 3 6 0 1.005436 0.672832 0.000005 4 1 0 -1.651647 0.081541 0.989178 5 1 0 1.727323 -1.458306 0.206565 6 1 0 1.738688 1.449894 0.000022 7 1 0 -1.861979 -0.076340 -0.859110 8 8 0 -0.307483 -1.166693 -0.000015 9 8 0 -0.307709 1.166630 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289998 0.000000 3 C 2.290015 1.366835 0.000000 4 H 1.097398 2.867733 2.896235 0.000000 5 H 3.262186 1.068415 2.259543 3.794871 0.000000 6 H 3.262132 2.264720 1.068402 3.787504 2.915547 7 H 1.097394 3.102627 3.085678 1.866905 3.991063 8 O 1.458888 1.402861 2.260002 2.084074 2.065950 9 O 1.458833 2.268311 1.402921 1.990502 3.327810 6 7 8 9 6 H 0.000000 7 H 4.004036 0.000000 8 O 3.321648 2.084076 0.000000 9 O 2.065909 2.167664 2.333323 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182109 -0.016201 0.014556 2 6 0 1.012101 -0.667844 0.084528 3 6 0 0.994626 0.690884 -0.063087 4 1 0 -1.605886 0.027795 1.025872 5 1 0 1.755768 -1.433898 0.044146 6 1 0 1.715857 1.479066 -0.071865 7 1 0 -1.897846 -0.076913 -0.815087 8 8 0 -0.290319 -1.168288 -0.061342 9 8 0 -0.324130 1.163653 0.011462 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844810 8.3125327 4.3899788 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.233861881696 -0.030616083920 0.027506993946 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 1.912592911487 -1.262042627981 0.159733868829 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 1.879570103724 1.305581359928 -0.119217385122 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 -3.034684012057 0.052525222605 1.938616806596 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 3.317920443121 -2.709674833473 0.083423845296 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 3.242500564480 2.795030344336 -0.135804593344 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 -3.586408756596 -0.145344361665 -1.540291373662 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 -0.548624053901 -2.207745208584 -0.115920408905 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 -0.612517826105 2.198986176088 0.021659715054 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.0276063635 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.825931568569E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9946 ********************************************************************** 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 -- -1.18276 -1.07460 -0.97694 -0.88558 -0.81637 Alpha occ. eigenvalues -- -0.66192 -0.63452 -0.58353 -0.58211 -0.51037 Alpha occ. eigenvalues -- -0.49792 -0.46517 -0.46312 -0.32353 Alpha virt. eigenvalues -- 0.01969 0.04742 0.06947 0.09925 0.14929 Alpha virt. eigenvalues -- 0.15851 0.17385 0.18147 0.19922 0.20103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18276 -1.07460 -0.97694 -0.88558 -0.81637 1 1 C 1S 0.32938 0.00097 -0.43387 0.47357 -0.00565 2 1PX 0.19737 -0.00329 0.03333 -0.12323 -0.00127 3 1PY 0.00303 0.24445 0.00107 0.00044 0.29729 4 1PZ 0.00173 0.00630 -0.00360 0.01889 0.03484 5 2 C 1S 0.29399 -0.15695 0.46071 0.22940 0.35758 6 1PX -0.18336 0.14463 0.05721 0.15637 0.01392 7 1PY 0.07011 0.11713 0.12016 0.22048 -0.25857 8 1PZ -0.02331 0.01746 -0.02657 0.00137 -0.00513 9 3 C 1S 0.29455 0.15443 0.46371 0.22454 -0.36118 10 1PX -0.18180 -0.14847 0.05917 0.16309 -0.01001 11 1PY -0.07466 0.11587 -0.11722 -0.21934 -0.25812 12 1PZ 0.01626 0.00937 0.01746 0.01501 0.00453 13 4 H 1S 0.11260 0.00663 -0.19679 0.24674 0.02111 14 5 H 1S 0.06273 -0.06297 0.19081 0.08460 0.27214 15 6 H 1S 0.06268 0.06231 0.19172 0.08118 -0.27505 16 7 H 1S 0.09165 -0.00497 -0.19971 0.24736 -0.02453 17 8 O 1S 0.48467 -0.62696 -0.13336 -0.36865 -0.13516 18 1PX 0.06542 -0.06613 0.27763 -0.14410 0.40209 19 1PY 0.21628 -0.08948 -0.05701 0.17244 -0.06274 20 1PZ 0.02483 -0.02093 -0.00063 0.00672 0.02680 21 9 O 1S 0.48411 0.62827 -0.13025 -0.36568 0.13969 22 1PX 0.07122 0.06822 0.27622 -0.14583 -0.39750 23 1PY -0.21538 -0.08919 0.06456 -0.17785 -0.06871 24 1PZ -0.00633 -0.00828 -0.00776 0.01617 0.02518 6 7 8 9 10 O O O O O Eigenvalues -- -0.66192 -0.63452 -0.58353 -0.58211 -0.51037 1 1 C 1S -0.12403 0.00215 0.12750 0.08053 -0.07200 2 1PX 0.33772 -0.00476 -0.28039 -0.17917 -0.39626 3 1PY 0.00461 -0.00914 -0.20103 0.31396 -0.00856 4 1PZ 0.03887 0.59363 -0.02862 -0.00720 -0.01523 5 2 C 1S -0.10356 -0.00943 0.08808 -0.17957 0.04219 6 1PX -0.26774 -0.04158 -0.10728 -0.44820 -0.10923 7 1PY 0.28665 -0.02946 -0.25044 -0.01108 0.42678 8 1PZ 0.00380 0.21227 0.03278 -0.07895 -0.00476 9 3 C 1S -0.09884 0.01351 -0.12144 0.15436 0.03685 10 1PX -0.25700 0.03285 -0.45619 0.09833 -0.07152 11 1PY -0.28785 0.08675 0.10407 0.22084 -0.41449 12 1PZ 0.02817 0.20871 0.01075 -0.08005 0.12754 13 4 H 1S -0.13359 0.35973 0.12367 0.09727 0.07506 14 5 H 1S -0.30138 -0.01356 0.12373 -0.30787 -0.26442 15 6 H 1S -0.29551 0.06107 -0.22545 0.24775 -0.24757 16 7 H 1S -0.22874 -0.28708 0.22071 0.11807 0.17193 17 8 O 1S -0.18553 -0.00055 -0.19017 -0.02383 0.13021 18 1PX 0.03701 0.02371 0.18342 0.54518 0.01098 19 1PY 0.33297 -0.04609 0.08529 -0.08271 -0.30099 20 1PZ 0.03463 0.40384 0.06759 -0.02304 -0.08537 21 9 O 1S -0.18807 -0.00894 -0.10368 -0.15911 0.14227 22 1PX 0.05019 0.04428 0.56509 -0.07501 -0.01494 23 1PY -0.33228 0.03866 0.05074 -0.12049 0.33789 24 1PZ 0.02212 0.40294 -0.05081 -0.06660 0.17630 11 12 13 14 15 O O O O V Eigenvalues -- -0.49792 -0.46517 -0.46312 -0.32353 0.01969 1 1 C 1S 0.00061 -0.00871 0.02083 -0.00978 0.01209 2 1PX 0.01623 0.00183 0.05933 -0.00551 0.00145 3 1PY -0.22731 0.07517 0.01710 -0.04070 -0.01171 4 1PZ -0.08044 -0.36270 -0.19854 -0.12778 0.00246 5 2 C 1S 0.07869 0.01863 -0.01284 -0.04609 -0.07280 6 1PX -0.20442 -0.02724 -0.00375 0.00786 0.06981 7 1PY 0.02684 0.01936 -0.09234 -0.04245 0.00777 8 1PZ 0.06410 0.49919 0.03720 -0.48059 -0.66379 9 3 C 1S -0.07597 0.01207 -0.03545 0.03512 -0.04273 10 1PX 0.20779 0.01729 0.03011 0.00716 0.05802 11 1PY 0.05377 0.02332 0.12793 -0.05915 0.00806 12 1PZ 0.02378 0.31610 0.37635 -0.47287 0.67381 13 4 H 1S -0.06814 -0.29353 -0.15455 -0.17567 -0.00127 14 5 H 1S -0.08328 -0.02557 0.04444 0.01381 0.02342 15 6 H 1S 0.09801 0.02779 0.06929 -0.00804 0.00407 16 7 H 1S 0.04730 0.23329 0.11958 0.14828 -0.00070 17 8 O 1S -0.19876 0.03205 -0.02645 -0.02256 0.00428 18 1PX 0.12374 -0.03441 0.06747 -0.03370 0.03861 19 1PY 0.59240 -0.14613 0.12214 -0.03413 0.01155 20 1PZ 0.14834 0.56431 -0.44489 0.47695 0.20551 21 9 O 1S 0.19132 -0.03178 -0.02806 0.02473 0.00955 22 1PX -0.15711 -0.04016 0.04111 0.00752 0.02854 23 1PY 0.56877 -0.15209 -0.08837 -0.04964 -0.02336 24 1PZ -0.02046 -0.03710 0.71605 0.48169 -0.20903 16 17 18 19 20 V V V V V Eigenvalues -- 0.04742 0.06947 0.09925 0.14929 0.15851 1 1 C 1S 0.00413 0.32822 0.25415 -0.00086 0.00339 2 1PX -0.01032 0.46553 0.42362 -0.02737 0.01706 3 1PY 0.66795 -0.00171 0.01233 0.42266 -0.12888 4 1PZ -0.03625 -0.08595 -0.06114 -0.06924 0.06393 5 2 C 1S -0.10222 0.13759 -0.12597 0.32832 0.41292 6 1PX 0.27851 -0.28592 0.36374 -0.33304 0.19649 7 1PY 0.16491 -0.09759 0.11683 -0.04128 0.46698 8 1PZ -0.00706 -0.07221 0.06973 -0.06166 -0.06549 9 3 C 1S 0.10713 0.14017 -0.13421 -0.33291 -0.41902 10 1PX -0.29213 -0.27609 0.37274 0.33142 -0.21740 11 1PY 0.15990 0.07873 -0.10669 -0.03674 0.45393 12 1PZ -0.01421 0.05157 -0.06274 -0.02324 -0.05896 13 4 H 1S 0.00534 -0.04988 0.08098 0.05474 -0.05542 14 5 H 1S 0.12149 -0.01721 -0.13953 -0.09427 -0.18905 15 6 H 1S -0.12168 -0.01665 -0.13659 0.10290 0.20242 16 7 H 1S -0.01026 -0.11558 0.06416 -0.06207 0.05362 17 8 O 1S 0.19435 -0.16740 0.03343 -0.03020 0.02245 18 1PX -0.03245 -0.12362 0.40271 -0.41411 0.09402 19 1PY 0.30835 -0.42093 -0.12399 0.00294 -0.08590 20 1PZ 0.07775 -0.02095 0.02226 -0.00663 0.01012 21 9 O 1S -0.19877 -0.15962 0.03320 0.03293 -0.02716 22 1PX 0.01572 -0.13181 0.40763 0.41123 -0.09439 23 1PY 0.32220 0.40890 0.13371 0.00322 -0.07718 24 1PZ 0.03661 0.02485 0.00237 -0.00718 0.00861 21 22 23 24 V V V V Eigenvalues -- 0.17385 0.18147 0.19922 0.20103 1 1 C 1S -0.49880 0.09248 0.01310 0.07087 2 1PX 0.39698 0.05341 0.00969 0.03521 3 1PY 0.02307 0.08620 0.06075 -0.00831 4 1PZ 0.04293 0.65217 0.03308 -0.00241 5 2 C 1S -0.00019 -0.00498 0.02704 -0.32429 6 1PX -0.07137 -0.05720 0.27367 -0.21889 7 1PY -0.01221 -0.03054 -0.34070 0.35306 8 1PZ -0.01408 0.00902 0.01421 0.03242 9 3 C 1S 0.00072 0.02030 -0.12487 -0.28605 10 1PX -0.04911 0.06609 -0.31565 -0.11337 11 1PY 0.00045 -0.01654 -0.44376 -0.24420 12 1PZ 0.01182 0.00955 0.02656 -0.02144 13 4 H 1S 0.44697 -0.58947 -0.03068 -0.02643 14 5 H 1S 0.04524 0.02175 -0.40017 0.59273 15 6 H 1S 0.03588 -0.05127 0.56349 0.43202 16 7 H 1S 0.60609 0.42115 0.02090 -0.02311 17 8 O 1S -0.03241 -0.00408 0.02757 -0.00667 18 1PX -0.08059 -0.04330 0.01087 0.08895 19 1PY -0.01133 -0.00512 0.05718 -0.06040 20 1PZ -0.00672 -0.07887 0.00395 0.00103 21 9 O 1S -0.03267 -0.00558 -0.02894 0.00245 22 1PX -0.05918 0.05668 0.01573 0.08613 23 1PY 0.01598 0.04049 0.07677 0.04333 24 1PZ -0.01522 -0.07360 -0.00347 -0.00069 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12992 2 1PX -0.14014 0.88180 3 1PY -0.00213 0.00438 0.69315 4 1PZ 0.00887 0.02087 0.00622 1.10081 5 2 C 1S 0.02007 0.00361 -0.04049 -0.00297 1.13047 6 1PX -0.03986 0.01153 -0.07193 0.00552 0.13648 7 1PY -0.04776 -0.02824 -0.01498 0.00913 -0.02031 8 1PZ 0.00772 0.01644 0.02506 -0.01264 0.05426 9 3 C 1S 0.01940 0.00143 0.03997 0.00348 0.32937 10 1PX -0.04205 0.00665 0.07263 -0.01131 0.02470 11 1PY 0.04764 0.03008 -0.00978 -0.00138 -0.49998 12 1PZ -0.00541 -0.00576 0.03517 -0.01416 0.11392 13 4 H 1S 0.55151 -0.30661 0.01440 0.74878 0.02367 14 5 H 1S 0.04935 0.06573 -0.07477 -0.00314 0.62217 15 6 H 1S 0.04935 0.06307 0.07705 -0.01144 -0.03962 16 7 H 1S 0.57235 -0.47717 -0.02549 -0.63108 0.03056 17 8 O 1S 0.05962 0.15522 -0.23087 -0.01142 0.09026 18 1PX -0.21084 -0.19062 0.41953 0.01919 0.38538 19 1PY 0.33380 0.51907 -0.44120 -0.05026 0.17599 20 1PZ 0.00438 0.01456 -0.07802 0.10473 0.05286 21 9 O 1S 0.05841 0.14601 0.23559 -0.01780 0.01693 22 1PX -0.20228 -0.16210 -0.41031 0.02772 0.00982 23 1PY -0.33766 -0.50602 -0.47182 0.06137 0.06962 24 1PZ -0.01421 -0.00441 -0.03168 0.10368 -0.03258 6 7 8 9 10 6 1PX 0.84559 7 1PY -0.10894 0.97597 8 1PZ -0.00530 0.02533 1.07928 9 3 C 1S 0.01255 0.50607 -0.09045 1.12960 10 1PX 0.15546 0.05269 0.00720 0.13718 0.83951 11 1PY -0.03625 -0.57049 0.12289 0.02181 0.10393 12 1PZ -0.02448 0.10620 0.90073 -0.04160 -0.00968 13 4 H 1S -0.03039 -0.00144 0.00519 0.02497 -0.04857 14 5 H 1S 0.51969 -0.53120 -0.01279 -0.03964 0.02641 15 6 H 1S 0.02601 -0.03517 0.01744 0.62248 0.50487 16 7 H 1S -0.05623 -0.01828 -0.01698 0.02940 -0.04129 17 8 O 1S -0.28093 -0.10566 -0.02238 0.01662 0.03873 18 1PX -0.64722 -0.29014 -0.06953 0.01154 -0.05170 19 1PY -0.34810 0.00643 -0.03263 -0.07043 0.02148 20 1PZ -0.12026 -0.05114 0.26936 0.02160 0.01470 21 9 O 1S 0.03818 0.03199 -0.01747 0.09068 -0.28396 22 1PX -0.04653 -0.05257 -0.00814 0.39113 -0.66826 23 1PY -0.02331 0.03958 -0.00105 -0.17001 0.33589 24 1PZ 0.00412 -0.01991 -0.27244 -0.02785 0.07198 11 12 13 14 15 11 1PY 0.98512 12 1PZ 0.03740 1.06755 13 4 H 1S 0.01775 0.01437 0.87192 14 5 H 1S 0.03342 -0.02533 0.00099 0.81262 15 6 H 1S 0.54548 -0.00698 -0.00216 0.02445 0.81322 16 7 H 1S 0.00259 -0.00040 -0.05431 -0.00402 -0.00165 17 8 O 1S -0.03023 0.02155 0.00712 -0.00798 0.02455 18 1PX 0.05110 0.00813 0.00502 -0.01590 0.05709 19 1PY 0.04032 0.00580 -0.03060 -0.03786 0.04926 20 1PZ -0.02839 -0.26740 -0.09083 -0.01447 0.00696 21 9 O 1S 0.09805 0.00296 -0.00479 0.02470 -0.00820 22 1PX 0.27612 0.03789 -0.00950 0.05928 -0.01794 23 1PY 0.02242 0.00293 0.04719 -0.04752 0.03836 24 1PZ -0.02592 0.28306 -0.07051 0.00693 0.00813 16 17 18 19 20 16 7 H 1S 0.86000 17 8 O 1S -0.00387 1.85957 18 1PX -0.00454 -0.09025 1.24656 19 1PY -0.05260 -0.25328 0.04073 1.39555 20 1PZ 0.06674 -0.04262 -0.04951 -0.06433 1.88871 21 9 O 1S 0.00740 0.02419 -0.05301 -0.00584 0.01871 22 1PX 0.00607 -0.05176 -0.02404 -0.03103 -0.02264 23 1PY 0.03794 0.00429 0.03001 0.16319 -0.02181 24 1PZ 0.08463 -0.00650 0.00656 0.00450 0.06910 21 22 23 24 21 9 O 1S 1.86011 22 1PX -0.09840 1.24600 23 1PY 0.25152 -0.03981 1.38986 24 1PZ 0.02524 0.02970 -0.04590 1.89712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12992 2 1PX 0.00000 0.88180 3 1PY 0.00000 0.00000 0.69315 4 1PZ 0.00000 0.00000 0.00000 1.10081 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13047 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 0.84559 7 1PY 0.00000 0.97597 8 1PZ 0.00000 0.00000 1.07928 9 3 C 1S 0.00000 0.00000 0.00000 1.12960 10 1PX 0.00000 0.00000 0.00000 0.00000 0.83951 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 0.98512 12 1PZ 0.00000 1.06755 13 4 H 1S 0.00000 0.00000 0.87192 14 5 H 1S 0.00000 0.00000 0.00000 0.81262 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81322 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 0.86000 17 8 O 1S 0.00000 1.85957 18 1PX 0.00000 0.00000 1.24656 19 1PY 0.00000 0.00000 0.00000 1.39555 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.88871 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 1.86011 22 1PX 0.00000 1.24600 23 1PY 0.00000 0.00000 1.38986 24 1PZ 0.00000 0.00000 0.00000 1.89712 Gross orbital populations: 1 1 1 C 1S 1.12992 2 1PX 0.88180 3 1PY 0.69315 4 1PZ 1.10081 5 2 C 1S 1.13047 6 1PX 0.84559 7 1PY 0.97597 8 1PZ 1.07928 9 3 C 1S 1.12960 10 1PX 0.83951 11 1PY 0.98512 12 1PZ 1.06755 13 4 H 1S 0.87192 14 5 H 1S 0.81262 15 6 H 1S 0.81322 16 7 H 1S 0.86000 17 8 O 1S 1.85957 18 1PX 1.24656 19 1PY 1.39555 20 1PZ 1.88871 21 9 O 1S 1.86011 22 1PX 1.24600 23 1PY 1.38986 24 1PZ 1.89712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.805683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.031311 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021774 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.812619 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813216 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 0.859997 0.000000 0.000000 8 O 0.000000 6.390393 0.000000 9 O 0.000000 0.000000 6.393085 Mulliken charges: 1 1 C 0.194317 2 C -0.031311 3 C -0.021774 4 H 0.128078 5 H 0.187381 6 H 0.186784 7 H 0.140003 8 O -0.390393 9 O -0.393085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.462398 2 C 0.156070 3 C 0.165009 8 O -0.390393 9 O -0.393085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3682 Y= 0.0130 Z= 0.0976 Tot= 0.3811 N-N= 1.170276063635D+02 E-N=-1.996830422995D+02 KE=-1.522050053459D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182762 -0.965486 2 O -1.074596 -0.819235 3 O -0.976938 -0.880675 4 O -0.885577 -0.755260 5 O -0.816365 -0.678736 6 O -0.661918 -0.555447 7 O -0.634522 -0.523311 8 O -0.583528 -0.432347 9 O -0.582108 -0.453254 10 O -0.510370 -0.395688 11 O -0.497923 -0.291149 12 O -0.465171 -0.359463 13 O -0.463116 -0.283451 14 O -0.323535 -0.216748 15 V 0.019690 -0.211490 16 V 0.047420 -0.140859 17 V 0.069473 -0.104033 18 V 0.099249 -0.084762 19 V 0.149292 -0.066209 20 V 0.158507 -0.154434 21 V 0.173849 -0.231906 22 V 0.181472 -0.202590 23 V 0.199223 -0.182262 24 V 0.201033 -0.205844 Total kinetic energy from orbitals=-1.522050053459D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094473 -0.002030340 0.011824574 2 6 0.000696015 0.020719529 -0.022875465 3 6 -0.002059825 -0.018352737 0.016791341 4 1 -0.008192463 -0.004886155 0.001876826 5 1 -0.000502942 0.000719651 0.003648582 6 1 -0.000204464 -0.001009012 -0.000833075 7 1 0.006692541 0.004195084 -0.000692737 8 8 -0.001138812 0.000656384 0.005803977 9 8 0.004615476 -0.000012404 -0.015544022 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875465 RMS 0.009009438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020525375 RMS 0.004959509 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 --- 0.01071 0.02006 0.02337 0.02490 0.07538 Eigenvalues --- 0.10162 0.11132 0.11866 0.15410 0.15785 Eigenvalues --- 0.22457 0.23254 0.33972 0.33972 0.35003 Eigenvalues --- 0.36202 0.37431 0.37433 0.42842 0.44528 Eigenvalues --- 0.49498 RFO step: Lambda=-8.50128595D-03 EMin= 1.07113203D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05072610 RMS(Int)= 0.00358085 Iteration 2 RMS(Cart)= 0.00284859 RMS(Int)= 0.00201544 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00201544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00482 0.00000 0.01385 0.01385 2.08763 R2 2.07377 -0.00389 0.00000 -0.01116 -0.01116 2.06261 R3 2.75690 -0.00279 0.00000 -0.00518 -0.00442 2.75248 R4 2.75679 0.00123 0.00000 0.00570 0.00596 2.76276 R5 2.58294 -0.02053 0.00000 -0.04151 -0.04216 2.54078 R6 2.01901 -0.00081 0.00000 -0.00212 -0.00212 2.01689 R7 2.65102 -0.00011 0.00000 -0.00091 -0.00073 2.65030 R8 2.01899 -0.00087 0.00000 -0.00228 -0.00228 2.01670 R9 2.65114 -0.00218 0.00000 -0.00540 -0.00603 2.64511 A1 2.03428 -0.00077 0.00000 -0.00054 0.00041 2.03468 A2 1.89195 0.00236 0.00000 0.02750 0.02646 1.91841 A3 1.76873 0.00918 0.00000 0.09233 0.09264 1.86137 A4 1.89195 -0.00048 0.00000 -0.02818 -0.02963 1.86232 A5 2.01167 -0.00598 0.00000 -0.07634 -0.07752 1.93414 A6 1.85362 -0.00402 0.00000 -0.00640 -0.00921 1.84440 A7 2.37110 -0.00099 0.00000 0.01257 0.00872 2.37981 A8 1.90871 0.00355 0.00000 0.02708 0.01973 1.92844 A9 1.96764 -0.00147 0.00000 0.00667 0.00276 1.97039 A10 2.38270 -0.00097 0.00000 0.00108 0.00050 2.38321 A11 1.91906 0.00253 0.00000 0.01423 0.00906 1.92812 A12 1.96751 -0.00093 0.00000 0.00337 0.00282 1.97034 A13 1.85500 -0.00083 0.00000 0.00537 0.00377 1.85877 A14 1.85502 -0.00025 0.00000 0.00805 0.00468 1.85970 D1 -1.74725 -0.00806 0.00000 -0.15908 -0.15887 -1.90612 D2 2.31259 -0.00836 0.00000 -0.15795 -0.15682 2.15577 D3 0.14136 0.00153 0.00000 -0.04592 -0.04523 0.09613 D4 1.97523 -0.00056 0.00000 -0.00557 -0.00382 1.97141 D5 -2.09514 0.00164 0.00000 0.01595 0.01443 -2.08071 D6 -0.00005 -0.00546 0.00000 -0.07063 -0.06971 -0.06976 D7 -0.27001 0.00420 0.00000 0.13696 0.13720 -0.13281 D8 3.07076 -0.00024 0.00000 0.00364 0.00392 3.07469 D9 -3.09472 -0.00053 0.00000 -0.06532 -0.06592 3.12255 D10 0.24605 -0.00497 0.00000 -0.19864 -0.19919 0.04686 D11 -0.23756 0.00136 0.00000 0.14642 0.14726 -0.09030 D12 3.14158 -0.00203 0.00000 -0.00539 -0.00512 3.13645 D13 -0.14812 0.00628 0.00000 0.16484 0.16475 0.01663 D14 -3.14155 0.00310 0.00000 0.06630 0.06577 -3.07578 Item Value Threshold Converged? Maximum Force 0.020525 0.000450 NO RMS Force 0.004960 0.000300 NO Maximum Displacement 0.144997 0.001800 NO RMS Displacement 0.050983 0.001200 NO Predicted change in Energy=-5.088569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187530 0.002207 0.037629 2 6 0 0.999867 -0.673075 0.127665 3 6 0 1.007961 0.667234 0.021601 4 1 0 -1.728376 0.092479 0.996670 5 1 0 1.731283 -1.449678 0.159844 6 1 0 1.743391 1.440535 0.028914 7 1 0 -1.799576 -0.088990 -0.861496 8 8 0 -0.313192 -1.162308 0.068769 9 8 0 -0.299898 1.160331 -0.053298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291029 0.000000 3 C 2.294057 1.344524 0.000000 4 H 1.104728 2.963874 2.961190 0.000000 5 H 3.262264 1.067294 2.241344 3.879144 0.000000 6 H 3.264836 2.242749 1.067194 3.847982 2.893202 7 H 1.091487 3.025966 3.038750 1.868363 3.919384 8 O 1.456548 1.402477 2.257188 2.106712 2.066580 9 O 1.461988 2.254665 1.399732 2.069612 3.314102 6 7 8 9 6 H 0.000000 7 H 3.960415 0.000000 8 O 3.317516 2.055904 0.000000 9 O 2.064049 2.112586 2.325883 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185944 0.031085 0.023679 2 6 0 0.985745 -0.698690 0.027159 3 6 0 1.024273 0.644853 -0.006774 4 1 0 -1.703587 0.081632 0.998314 5 1 0 1.698503 -1.492664 0.000750 6 1 0 1.778353 1.399331 0.025314 7 1 0 -1.819308 0.003123 -0.864809 8 8 0 -0.339834 -1.153385 -0.027916 9 8 0 -0.272467 1.171521 -0.025078 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6693768 8.4044349 4.4009689 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1433851961 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.000397 0.004673 0.020333 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.873840547503E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260700 0.000892718 0.003983131 2 6 0.000973450 -0.001560677 -0.005661293 3 6 0.000329766 0.000371140 0.003601235 4 1 0.001045593 -0.002363915 -0.002553129 5 1 0.000079225 -0.000698216 0.001805997 6 1 0.000405650 0.000648360 -0.001171783 7 1 -0.000828628 0.003332101 -0.002339335 8 8 -0.000310646 -0.002316336 0.004445123 9 8 -0.003955110 0.001694824 -0.002109946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661293 RMS 0.002394325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523968 RMS 0.001487291 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= -4.79D-03 DEPred=-5.09D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D-01 1.3147D+00 Trust test= 9.42D-01 RLast= 4.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.02118 0.02258 0.02357 0.07662 Eigenvalues --- 0.10099 0.11092 0.11340 0.15928 0.15977 Eigenvalues --- 0.22539 0.23723 0.33971 0.34529 0.35185 Eigenvalues --- 0.36381 0.37432 0.37483 0.42925 0.44913 Eigenvalues --- 0.50753 RFO step: Lambda=-7.93608219D-04 EMin= 1.05294256D-02 Quartic linear search produced a step of 0.14118. Iteration 1 RMS(Cart)= 0.02071187 RMS(Int)= 0.00076255 Iteration 2 RMS(Cart)= 0.00052289 RMS(Int)= 0.00054954 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00054954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08763 -0.00292 0.00196 -0.01088 -0.00892 2.07871 R2 2.06261 0.00211 -0.00158 0.00796 0.00638 2.06899 R3 2.75248 0.00153 -0.00062 0.00481 0.00416 2.75664 R4 2.76276 -0.00139 0.00084 -0.00506 -0.00424 2.75852 R5 2.54078 0.00255 -0.00595 0.00910 0.00318 2.54396 R6 2.01689 0.00062 -0.00030 0.00204 0.00174 2.01864 R7 2.65030 0.00031 -0.00010 0.00119 0.00110 2.65140 R8 2.01670 0.00074 -0.00032 0.00243 0.00211 2.01881 R9 2.64511 0.00205 -0.00085 0.00556 0.00472 2.64983 A1 2.03468 0.00006 0.00006 -0.00129 -0.00101 2.03367 A2 1.91841 -0.00223 0.00374 -0.02116 -0.01758 1.90082 A3 1.86137 0.00123 0.01308 0.00814 0.02144 1.88281 A4 1.86232 0.00228 -0.00418 0.02817 0.02408 1.88641 A5 1.93414 -0.00352 -0.01094 -0.02587 -0.03687 1.89728 A6 1.84440 0.00238 -0.00130 0.01276 0.01063 1.85504 A7 2.37981 0.00080 0.00123 0.00626 0.00613 2.38594 A8 1.92844 -0.00039 0.00279 0.00005 0.00080 1.92924 A9 1.97039 -0.00031 0.00039 -0.00167 -0.00264 1.96775 A10 2.38321 -0.00004 0.00007 0.00032 0.00013 2.38334 A11 1.92812 0.00068 0.00128 0.00446 0.00480 1.93292 A12 1.97034 -0.00061 0.00040 -0.00376 -0.00362 1.96671 A13 1.85877 -0.00102 0.00053 -0.00428 -0.00449 1.85428 A14 1.85970 -0.00158 0.00066 -0.00739 -0.00747 1.85223 D1 -1.90612 -0.00213 -0.02243 -0.05616 -0.07841 -1.98453 D2 2.15577 -0.00231 -0.02214 -0.06000 -0.08192 2.07385 D3 0.09613 -0.00051 -0.00639 -0.05000 -0.05634 0.03979 D4 1.97141 -0.00052 -0.00054 0.02217 0.02202 1.99342 D5 -2.08071 -0.00195 0.00204 0.00892 0.01096 -2.06975 D6 -0.06976 0.00032 -0.00984 0.03645 0.02677 -0.04299 D7 -0.13281 0.00134 0.01937 0.05550 0.07499 -0.05782 D8 3.07469 0.00088 0.00055 0.03336 0.03392 3.10860 D9 3.12255 0.00004 -0.00931 -0.00214 -0.01157 3.11098 D10 0.04686 -0.00042 -0.02812 -0.02429 -0.05264 -0.00578 D11 -0.09030 0.00074 0.02079 0.04762 0.06826 -0.02203 D12 3.13645 -0.00031 -0.00072 0.00393 0.00334 3.13979 D13 0.01663 0.00002 0.02326 -0.00894 0.01440 0.03103 D14 -3.07578 -0.00033 0.00929 -0.02555 -0.01628 -3.09206 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.076400 0.001800 NO RMS Displacement 0.020738 0.001200 NO Predicted change in Energy=-4.829393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184146 0.001213 0.045989 2 6 0 1.001825 -0.676336 0.108745 3 6 0 1.004479 0.667187 0.023847 4 1 0 -1.747330 0.077189 0.987832 5 1 0 1.732828 -1.453887 0.154942 6 1 0 1.739571 1.442325 0.014464 7 1 0 -1.775340 -0.065181 -0.873146 8 8 0 -0.312679 -1.166908 0.109198 9 8 0 -0.305277 1.163134 -0.045576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289428 0.000000 3 C 2.287814 1.346206 0.000000 4 H 1.100008 2.983026 2.974864 0.000000 5 H 3.261583 1.068216 2.246471 3.892223 0.000000 6 H 3.259743 2.245414 1.068310 3.869046 2.899624 7 H 1.094864 3.008366 3.011371 1.866626 3.910590 8 O 1.458751 1.403061 2.259667 2.092367 2.066047 9 O 1.459745 2.261853 1.402228 2.080078 3.323082 6 7 8 9 6 H 0.000000 7 H 3.926198 0.000000 8 O 3.320964 2.078023 0.000000 9 O 2.064693 2.086795 2.335188 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182442 -0.009700 0.012716 2 6 0 1.011025 -0.665525 0.004112 3 6 0 0.998718 0.680624 0.003473 4 1 0 -1.733279 0.001035 0.964808 5 1 0 1.750538 -1.436276 -0.008102 6 1 0 1.725618 1.462951 0.032955 7 1 0 -1.785595 -0.025110 -0.900901 8 8 0 -0.298243 -1.169736 -0.008827 9 8 0 -0.316893 1.165361 -0.017494 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6928881 8.3552592 4.3910694 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.0973071323 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.001535 0.001558 -0.017672 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.879414538679E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130899 0.000616501 0.000919650 2 6 -0.000350449 0.000880735 -0.001006579 3 6 0.000734319 -0.000424349 0.000831982 4 1 0.000450093 -0.001021482 -0.000850689 5 1 0.000020330 0.000054169 0.000549396 6 1 0.000158826 -0.000002985 -0.000887887 7 1 -0.000541473 0.000471488 -0.000951814 8 8 -0.000143735 0.000389868 0.000853854 9 8 -0.000197013 -0.000963946 0.000542087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021482 RMS 0.000645200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062832 RMS 0.000478709 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.57D-04 DEPred=-4.83D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6407D-01 Trust test= 1.15D+00 RLast= 1.88D-01 DXMaxT set to 5.64D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.02102 0.02189 0.02602 0.07615 Eigenvalues --- 0.10071 0.10169 0.11519 0.15993 0.16019 Eigenvalues --- 0.22655 0.24636 0.33983 0.34135 0.35133 Eigenvalues --- 0.36400 0.37432 0.37467 0.42955 0.44869 Eigenvalues --- 0.51110 RFO step: Lambda=-1.05819688D-04 EMin= 8.94480457D-03 Quartic linear search produced a step of 0.21859. Iteration 1 RMS(Cart)= 0.01444685 RMS(Int)= 0.00018778 Iteration 2 RMS(Cart)= 0.00018920 RMS(Int)= 0.00010004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 -0.00103 -0.00195 -0.00221 -0.00416 2.07455 R2 2.06899 0.00106 0.00139 0.00270 0.00409 2.07309 R3 2.75664 -0.00038 0.00091 -0.00176 -0.00090 2.75574 R4 2.75852 -0.00031 -0.00093 -0.00020 -0.00117 2.75735 R5 2.54396 -0.00085 0.00069 -0.00379 -0.00303 2.54093 R6 2.01864 0.00000 0.00038 -0.00027 0.00012 2.01875 R7 2.65140 0.00015 0.00024 0.00020 0.00045 2.65186 R8 2.01881 0.00011 0.00046 0.00006 0.00052 2.01934 R9 2.64983 0.00025 0.00103 -0.00006 0.00101 2.65083 A1 2.03367 -0.00003 -0.00022 0.00023 0.00005 2.03372 A2 1.90082 -0.00083 -0.00384 -0.00691 -0.01071 1.89011 A3 1.88281 0.00086 0.00469 0.00836 0.01313 1.89595 A4 1.88641 0.00073 0.00526 0.00316 0.00852 1.89493 A5 1.89728 -0.00026 -0.00806 -0.00159 -0.00959 1.88769 A6 1.85504 -0.00053 0.00232 -0.00371 -0.00161 1.85342 A7 2.38594 -0.00015 0.00134 -0.00140 -0.00027 2.38567 A8 1.92924 0.00025 0.00017 0.00166 0.00155 1.93079 A9 1.96775 -0.00010 -0.00058 -0.00028 -0.00106 1.96669 A10 2.38334 0.00022 0.00003 0.00105 0.00103 2.38437 A11 1.93292 -0.00054 0.00105 -0.00322 -0.00228 1.93064 A12 1.96671 0.00032 -0.00079 0.00229 0.00144 1.96816 A13 1.85428 0.00022 -0.00098 0.00181 0.00060 1.85488 A14 1.85223 0.00062 -0.00163 0.00453 0.00271 1.85494 D1 -1.98453 -0.00055 -0.01714 -0.02067 -0.03776 -2.02228 D2 2.07385 -0.00045 -0.01791 -0.01846 -0.03637 2.03749 D3 0.03979 -0.00023 -0.01231 -0.01627 -0.02857 0.01122 D4 1.99342 -0.00041 0.00481 0.01739 0.02222 2.01565 D5 -2.06975 -0.00004 0.00240 0.02223 0.02468 -2.04508 D6 -0.04299 0.00040 0.00585 0.02319 0.02906 -0.01394 D7 -0.05782 0.00041 0.01639 0.01843 0.03485 -0.02298 D8 3.10860 0.00032 0.00741 0.01142 0.01883 3.12744 D9 3.11098 0.00043 -0.00253 0.01952 0.01697 3.12795 D10 -0.00578 0.00033 -0.01151 0.01251 0.00096 -0.00483 D11 -0.02203 -0.00006 0.01492 0.00285 0.01773 -0.00430 D12 3.13979 -0.00005 0.00073 0.00369 0.00444 -3.13896 D13 0.03103 -0.00045 0.00315 -0.02234 -0.01919 0.01184 D14 -3.09206 -0.00053 -0.00356 -0.02757 -0.03113 -3.12318 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.041660 0.001800 NO RMS Displacement 0.014438 0.001200 NO Predicted change in Energy=-7.212361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185069 0.001804 0.049917 2 6 0 1.001667 -0.674848 0.106967 3 6 0 1.006047 0.667151 0.023482 4 1 0 -1.763191 0.060365 0.981324 5 1 0 1.731924 -1.453038 0.155554 6 1 0 1.742397 1.440910 -0.007581 7 1 0 -1.761502 -0.052101 -0.881905 8 8 0 -0.313224 -1.164744 0.124853 9 8 0 -0.305119 1.163236 -0.026315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289743 0.000000 3 C 2.290060 1.344600 0.000000 4 H 1.097805 2.991568 2.992379 0.000000 5 H 3.261376 1.068277 2.244892 3.897193 0.000000 6 H 3.262574 2.244602 1.068588 3.895252 2.898561 7 H 1.097029 3.000131 2.999396 1.866622 3.904225 8 O 1.458273 1.403302 2.259776 2.082508 2.065596 9 O 1.459126 2.259205 1.402760 2.087495 3.320770 6 7 8 9 6 H 0.000000 7 H 3.907791 0.000000 8 O 3.321528 2.085436 0.000000 9 O 2.066344 2.080896 2.332897 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183463 0.003610 0.004008 2 6 0 1.003260 -0.675471 0.000285 3 6 0 1.007761 0.669120 0.002005 4 1 0 -1.753986 0.003054 0.941920 5 1 0 1.733425 -1.455234 -0.006488 6 1 0 1.744296 1.443234 0.014073 7 1 0 -1.767458 0.008931 -0.924644 8 8 0 -0.311734 -1.165411 -0.002239 9 8 0 -0.303470 1.167469 -0.005592 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6835128 8.3722549 4.3927029 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1088249734 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000890 0.001010 0.005644 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880186781261E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111500 0.000259499 -0.000170517 2 6 -0.000101869 -0.001237932 -0.000258049 3 6 0.000141888 0.001063281 0.000239729 4 1 0.000100985 0.000259021 -0.000135477 5 1 0.000048279 -0.000057324 0.000236612 6 1 -0.000115837 0.000008683 -0.000343597 7 1 -0.000190978 -0.000287342 -0.000137032 8 8 0.000197019 -0.000130197 -0.000098673 9 8 -0.000190987 0.000122312 0.000667004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237932 RMS 0.000380784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132741 RMS 0.000240384 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.72D-05 DEPred=-7.21D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 9.4865D-01 2.9335D-01 Trust test= 1.07D+00 RLast= 9.78D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00728 0.01980 0.02179 0.02604 0.07942 Eigenvalues --- 0.10080 0.11450 0.11812 0.16003 0.16047 Eigenvalues --- 0.22713 0.24659 0.33758 0.34035 0.35089 Eigenvalues --- 0.36384 0.37448 0.37477 0.42940 0.44846 Eigenvalues --- 0.52920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.51002463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08670 -0.08670 Iteration 1 RMS(Cart)= 0.00409647 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07455 -0.00015 -0.00036 -0.00048 -0.00084 2.07371 R2 2.07309 0.00023 0.00035 0.00072 0.00107 2.07416 R3 2.75574 0.00029 -0.00008 0.00071 0.00062 2.75636 R4 2.75735 -0.00006 -0.00010 -0.00031 -0.00042 2.75693 R5 2.54093 0.00113 -0.00026 0.00244 0.00218 2.54311 R6 2.01875 0.00009 0.00001 0.00025 0.00026 2.01901 R7 2.65186 -0.00014 0.00004 -0.00030 -0.00025 2.65160 R8 2.01934 -0.00006 0.00005 -0.00018 -0.00013 2.01920 R9 2.65083 0.00008 0.00009 0.00025 0.00034 2.65117 A1 2.03372 -0.00003 0.00000 -0.00049 -0.00048 2.03324 A2 1.89011 0.00009 -0.00093 0.00098 0.00006 1.89018 A3 1.89595 -0.00035 0.00114 -0.00294 -0.00180 1.89415 A4 1.89493 -0.00018 0.00074 -0.00107 -0.00033 1.89460 A5 1.88769 0.00028 -0.00083 0.00289 0.00207 1.88976 A6 1.85342 0.00022 -0.00014 0.00075 0.00058 1.85400 A7 2.38567 0.00011 -0.00002 0.00038 0.00035 2.38602 A8 1.93079 -0.00018 0.00013 -0.00054 -0.00042 1.93037 A9 1.96669 0.00008 -0.00009 0.00019 0.00010 1.96679 A10 2.38437 0.00013 0.00009 0.00069 0.00078 2.38514 A11 1.93064 -0.00005 -0.00020 0.00020 -0.00002 1.93062 A12 1.96816 -0.00009 0.00013 -0.00086 -0.00074 1.96742 A13 1.85488 0.00005 0.00005 0.00004 0.00007 1.85495 A14 1.85494 -0.00003 0.00023 -0.00032 -0.00011 1.85483 D1 -2.02228 0.00012 -0.00327 -0.00494 -0.00821 -2.03049 D2 2.03749 0.00021 -0.00315 -0.00427 -0.00743 2.03006 D3 0.01122 -0.00014 -0.00248 -0.00749 -0.00997 0.00125 D4 2.01565 0.00020 0.00193 0.00852 0.01044 2.02609 D5 -2.04508 0.00012 0.00214 0.00789 0.01003 -2.03505 D6 -0.01394 0.00015 0.00252 0.00843 0.01095 -0.00298 D7 -0.02298 0.00021 0.00302 0.01006 0.01308 -0.00990 D8 3.12744 0.00011 0.00163 0.00595 0.00759 3.13502 D9 3.12795 0.00012 0.00147 0.00576 0.00724 3.13518 D10 -0.00483 0.00002 0.00008 0.00166 0.00174 -0.00308 D11 -0.00430 0.00007 0.00154 0.00382 0.00535 0.00105 D12 -3.13896 0.00001 0.00039 0.00062 0.00101 -3.13795 D13 0.01184 -0.00011 -0.00166 -0.00641 -0.00807 0.00377 D14 -3.12318 -0.00019 -0.00270 -0.00947 -0.01217 -3.13535 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.015976 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-8.310605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184810 0.002091 0.050393 2 6 0 1.001848 -0.675680 0.106004 3 6 0 1.006128 0.667578 0.024150 4 1 0 -1.767139 0.059589 0.978718 5 1 0 1.731986 -1.454133 0.155177 6 1 0 1.741911 1.441461 -0.013999 7 1 0 -1.757536 -0.051469 -0.884397 8 8 0 -0.313123 -1.164804 0.128109 9 8 0 -0.305336 1.164103 -0.017861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289965 0.000000 3 C 2.289928 1.345756 0.000000 4 H 1.097360 2.994919 2.995306 0.000000 5 H 3.261789 1.068414 2.246263 3.900442 0.000000 6 H 3.262151 2.245970 1.068517 3.899806 2.900550 7 H 1.097596 2.997455 2.996719 1.866446 3.901916 8 O 1.458603 1.403168 2.260277 2.082507 2.065651 9 O 1.458906 2.260282 1.402939 2.085663 3.322015 6 7 8 9 6 H 0.000000 7 H 3.902892 0.000000 8 O 3.322045 2.085909 0.000000 9 O 2.065953 2.082639 2.333490 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183274 0.000340 0.000695 2 6 0 1.005386 -0.673238 -0.000495 3 6 0 1.005778 0.672518 0.000848 4 1 0 -1.759300 -0.001350 0.934713 5 1 0 1.737769 -1.451124 -0.004491 6 1 0 1.739364 1.449407 0.005656 7 1 0 -1.762326 0.003014 -0.931726 8 8 0 -0.308187 -1.166599 0.000208 9 8 0 -0.307169 1.166891 -0.001513 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6840620 8.3659686 4.3910114 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.0985133620 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 0.000271 -0.001486 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880288024061E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031400 0.000097823 -0.000123996 2 6 -0.000172475 0.000225726 -0.000120104 3 6 0.000007307 -0.000262712 0.000110657 4 1 -0.000050702 0.000175881 0.000044278 5 1 -0.000003448 0.000073178 0.000113352 6 1 -0.000066829 -0.000065962 -0.000130706 7 1 0.000034832 -0.000200169 0.000051558 8 8 0.000158838 0.000088057 -0.000228479 9 8 0.000061078 -0.000131821 0.000283440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283440 RMS 0.000137777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349043 RMS 0.000100422 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.01D-05 DEPred=-8.31D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 9.4865D-01 9.9301D-02 Trust test= 1.22D+00 RLast= 3.31D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00620 0.01803 0.02182 0.02459 0.07596 Eigenvalues --- 0.10095 0.11200 0.11506 0.15976 0.16078 Eigenvalues --- 0.22725 0.24754 0.33968 0.34233 0.35088 Eigenvalues --- 0.36328 0.37436 0.37516 0.42865 0.45071 Eigenvalues --- 0.62793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.51989987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27594 -0.27190 -0.00404 Iteration 1 RMS(Cart)= 0.00201426 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07371 0.00007 -0.00025 0.00025 0.00000 2.07371 R2 2.07416 -0.00005 0.00031 -0.00022 0.00009 2.07425 R3 2.75636 -0.00003 0.00017 -0.00010 0.00007 2.75643 R4 2.75693 -0.00012 -0.00012 -0.00035 -0.00047 2.75646 R5 2.54311 -0.00035 0.00059 -0.00105 -0.00046 2.54265 R6 2.01901 -0.00005 0.00007 -0.00018 -0.00010 2.01891 R7 2.65160 -0.00015 -0.00007 -0.00041 -0.00047 2.65113 R8 2.01920 -0.00009 -0.00003 -0.00026 -0.00029 2.01891 R9 2.65117 -0.00009 0.00010 -0.00025 -0.00015 2.65102 A1 2.03324 0.00000 -0.00013 0.00006 -0.00007 2.03317 A2 1.89018 0.00017 -0.00003 0.00146 0.00144 1.89161 A3 1.89415 -0.00012 -0.00044 -0.00106 -0.00150 1.89264 A4 1.89460 -0.00015 -0.00006 -0.00151 -0.00157 1.89304 A5 1.88976 0.00019 0.00053 0.00132 0.00185 1.89161 A6 1.85400 -0.00009 0.00015 -0.00031 -0.00016 1.85384 A7 2.38602 -0.00006 0.00010 -0.00038 -0.00029 2.38573 A8 1.93037 0.00004 -0.00011 0.00013 0.00002 1.93039 A9 1.96679 0.00002 0.00002 0.00025 0.00027 1.96706 A10 2.38514 0.00000 0.00022 0.00000 0.00021 2.38536 A11 1.93062 0.00002 -0.00001 0.00004 0.00002 1.93064 A12 1.96742 -0.00002 -0.00020 -0.00003 -0.00023 1.96719 A13 1.85495 0.00001 0.00002 0.00004 0.00006 1.85501 A14 1.85483 0.00002 -0.00002 0.00010 0.00007 1.85490 D1 -2.03049 0.00010 -0.00242 0.00045 -0.00197 -2.03247 D2 2.03006 0.00009 -0.00220 0.00040 -0.00180 2.02826 D3 0.00125 -0.00001 -0.00287 -0.00023 -0.00310 -0.00185 D4 2.02609 0.00010 0.00297 0.00261 0.00558 2.03167 D5 -2.03505 0.00014 0.00287 0.00286 0.00572 -2.02933 D6 -0.00298 0.00001 0.00314 0.00159 0.00473 0.00174 D7 -0.00990 0.00009 0.00375 0.00331 0.00706 -0.00284 D8 3.13502 0.00005 0.00217 0.00303 0.00520 3.14023 D9 3.13518 0.00006 0.00207 0.00268 0.00475 3.13993 D10 -0.00308 0.00001 0.00049 0.00241 0.00289 -0.00019 D11 0.00105 -0.00001 0.00155 -0.00130 0.00025 0.00130 D12 -3.13795 -0.00003 0.00030 -0.00176 -0.00147 -3.13942 D13 0.00377 -0.00002 -0.00231 -0.00247 -0.00477 -0.00101 D14 -3.13535 -0.00005 -0.00348 -0.00267 -0.00615 -3.14150 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.008744 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-2.075830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184743 0.002260 0.050687 2 6 0 1.001755 -0.675687 0.105557 3 6 0 1.006099 0.667361 0.024292 4 1 0 -1.768993 0.059716 0.977803 5 1 0 1.732039 -1.453859 0.155803 6 1 0 1.741685 1.441044 -0.017274 7 1 0 -1.755626 -0.051654 -0.885268 8 8 0 -0.312998 -1.164667 0.127929 9 8 0 -0.305287 1.164222 -0.013234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289847 0.000000 3 C 2.289726 1.345512 0.000000 4 H 1.097358 2.996445 2.996591 0.000000 5 H 3.261740 1.068359 2.245854 3.901772 0.000000 6 H 3.261701 2.245692 1.068363 3.901680 2.900089 7 H 1.097646 2.995715 2.995232 1.866445 3.900489 8 O 1.458638 1.402918 2.259886 2.083584 2.065571 9 O 1.458658 2.260031 1.402859 2.084352 3.321690 6 7 8 9 6 H 0.000000 7 H 3.900352 0.000000 8 O 3.321526 2.084836 0.000000 9 O 2.065609 2.083814 2.333176 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183235 -0.000693 -0.000548 2 6 0 1.005939 -0.672194 -0.000196 3 6 0 1.005041 0.673318 -0.000169 4 1 0 -1.761764 -0.001629 0.931921 5 1 0 1.739261 -1.449129 -0.001563 6 1 0 1.737621 1.450959 0.000577 7 1 0 -1.759879 -0.000189 -0.934522 8 8 0 -0.306917 -1.166750 0.000667 9 8 0 -0.308297 1.166426 0.000466 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6852273 8.3683252 4.3919524 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1046608911 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000127 -0.000491 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880311181277E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051843 0.000013187 -0.000045544 2 6 -0.000027680 -0.000009691 -0.000055471 3 6 0.000064696 0.000022929 0.000068995 4 1 -0.000046638 0.000047003 0.000053110 5 1 0.000014984 0.000015974 0.000036981 6 1 0.000008262 0.000001524 -0.000029203 7 1 0.000036793 -0.000065592 0.000053574 8 8 -0.000008281 -0.000044338 -0.000089642 9 8 0.000009707 0.000019004 0.000007199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089642 RMS 0.000041910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072162 RMS 0.000031019 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 2 3 4 5 6 DE= -2.32D-06 DEPred=-2.08D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 9.4865D-01 5.0633D-02 Trust test= 1.12D+00 RLast= 1.69D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00662 0.01593 0.02165 0.02508 0.07602 Eigenvalues --- 0.09791 0.10105 0.11535 0.15958 0.16098 Eigenvalues --- 0.22801 0.24943 0.33986 0.34256 0.35244 Eigenvalues --- 0.36496 0.37451 0.37504 0.42964 0.45403 Eigenvalues --- 0.63468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.00801206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16692 -0.16943 -0.02596 0.02847 Iteration 1 RMS(Cart)= 0.00042517 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07371 0.00007 0.00012 0.00011 0.00023 2.07394 R2 2.07425 -0.00006 -0.00010 -0.00009 -0.00019 2.07406 R3 2.75643 0.00003 0.00004 0.00006 0.00010 2.75652 R4 2.75646 0.00005 -0.00004 0.00017 0.00013 2.75659 R5 2.54265 0.00001 0.00000 0.00006 0.00007 2.54272 R6 2.01891 0.00000 -0.00002 0.00002 0.00000 2.01890 R7 2.65113 0.00003 -0.00009 0.00013 0.00004 2.65117 R8 2.01891 0.00001 -0.00006 0.00007 0.00001 2.01892 R9 2.65102 0.00003 -0.00005 0.00013 0.00008 2.65110 A1 2.03317 0.00000 -0.00001 0.00000 -0.00002 2.03315 A2 1.89161 0.00006 0.00054 0.00012 0.00066 1.89227 A3 1.89264 -0.00002 -0.00062 0.00021 -0.00041 1.89223 A4 1.89304 -0.00007 -0.00050 -0.00033 -0.00084 1.89220 A5 1.89161 0.00005 0.00058 0.00009 0.00067 1.89228 A6 1.85384 -0.00002 0.00002 -0.00009 -0.00006 1.85377 A7 2.38573 -0.00003 -0.00004 -0.00019 -0.00023 2.38550 A8 1.93039 0.00003 -0.00004 0.00015 0.00012 1.93051 A9 1.96706 0.00001 0.00008 0.00003 0.00011 1.96717 A10 2.38536 0.00001 0.00000 0.00005 0.00006 2.38541 A11 1.93064 -0.00003 0.00007 -0.00020 -0.00013 1.93051 A12 1.96719 0.00002 -0.00008 0.00015 0.00007 1.96726 A13 1.85501 0.00000 -0.00001 -0.00002 -0.00002 1.85499 A14 1.85490 0.00002 -0.00006 0.00016 0.00010 1.85500 D1 -2.03247 0.00002 0.00077 0.00036 0.00112 -2.03135 D2 2.02826 0.00003 0.00075 0.00051 0.00126 2.02952 D3 -0.00185 0.00002 0.00032 0.00061 0.00093 -0.00092 D4 2.03167 0.00002 0.00027 -0.00051 -0.00024 2.03143 D5 -2.02933 0.00004 0.00023 -0.00031 -0.00009 -2.02941 D6 0.00174 -0.00003 -0.00007 -0.00070 -0.00077 0.00098 D7 -0.00284 0.00003 0.00015 0.00144 0.00160 -0.00124 D8 3.14023 0.00001 0.00031 0.00053 0.00085 3.14107 D9 3.13993 0.00001 0.00029 0.00074 0.00104 3.14097 D10 -0.00019 -0.00001 0.00045 -0.00017 0.00029 0.00010 D11 0.00130 0.00000 -0.00048 -0.00029 -0.00077 0.00053 D12 -3.13942 -0.00002 -0.00037 -0.00081 -0.00118 -3.14060 D13 -0.00101 0.00002 -0.00023 0.00055 0.00032 -0.00068 D14 -3.14150 0.00001 -0.00011 -0.00013 -0.00024 3.14144 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001824 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.870643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184818 0.002296 0.050645 2 6 0 1.001711 -0.675698 0.105405 3 6 0 1.006204 0.667406 0.024497 4 1 0 -1.768863 0.060094 0.978013 5 1 0 1.732082 -1.453750 0.156232 6 1 0 1.741835 1.441042 -0.017237 7 1 0 -1.755938 -0.052157 -0.885017 8 8 0 -0.313055 -1.164742 0.126964 9 8 0 -0.305229 1.164246 -0.013206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289887 0.000000 3 C 2.289898 1.345547 0.000000 4 H 1.097480 2.996484 2.996501 0.000000 5 H 3.261828 1.068358 2.245786 3.901751 0.000000 6 H 3.261885 2.245755 1.068367 3.901608 2.900001 7 H 1.097545 2.995725 2.995733 1.866454 3.900634 8 O 1.458688 1.402940 2.260025 2.084198 2.065664 9 O 1.458726 2.259990 1.402900 2.084200 3.321633 6 7 8 9 6 H 0.000000 7 H 3.900911 0.000000 8 O 3.321669 2.084193 0.000000 9 O 2.065697 2.084285 2.333215 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183308 0.000244 -0.000294 2 6 0 1.005380 -0.672979 -0.000031 3 6 0 1.005667 0.672568 -0.000144 4 1 0 -1.761534 0.000425 0.932506 5 1 0 1.738195 -1.450392 -0.000600 6 1 0 1.738889 1.449609 0.000068 7 1 0 -1.760281 0.000289 -0.933948 8 8 0 -0.307874 -1.166541 0.000334 9 8 0 -0.307340 1.166674 0.000265 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844842 8.3680815 4.3916955 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1029291799 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000016 0.000396 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880313369418E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007347 0.000005534 -0.000006314 2 6 -0.000022317 0.000025682 -0.000030378 3 6 -0.000005140 -0.000042607 0.000037083 4 1 0.000002350 0.000000703 0.000007773 5 1 0.000004770 0.000004830 0.000017329 6 1 -0.000001920 -0.000002580 -0.000011200 7 1 0.000009531 0.000007014 0.000014199 8 8 0.000017916 0.000003807 -0.000011701 9 8 -0.000012537 -0.000002383 -0.000016791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042607 RMS 0.000016363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036998 RMS 0.000009773 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 2 3 4 5 6 7 DE= -2.19D-07 DEPred=-1.87D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.60D-03 DXMaxT set to 5.64D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00661 0.01192 0.02188 0.02616 0.07852 Eigenvalues --- 0.10038 0.10564 0.11631 0.15924 0.16076 Eigenvalues --- 0.22881 0.25459 0.33604 0.34102 0.35242 Eigenvalues --- 0.36739 0.37472 0.37529 0.43118 0.45973 Eigenvalues --- 0.65618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12461 -0.10180 -0.04469 0.02165 0.00022 Iteration 1 RMS(Cart)= 0.00023751 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07394 0.00001 0.00005 -0.00001 0.00004 2.07397 R2 2.07406 -0.00002 -0.00005 -0.00002 -0.00007 2.07399 R3 2.75652 0.00000 0.00000 0.00002 0.00002 2.75654 R4 2.75659 -0.00002 0.00001 -0.00005 -0.00004 2.75655 R5 2.54272 -0.00004 -0.00005 -0.00001 -0.00006 2.54266 R6 2.01890 0.00000 -0.00001 0.00001 0.00000 2.01891 R7 2.65117 -0.00002 0.00000 -0.00005 -0.00005 2.65112 R8 2.01892 0.00000 0.00000 0.00000 -0.00001 2.01891 R9 2.65110 0.00000 0.00000 0.00001 0.00001 2.65110 A1 2.03315 0.00000 0.00001 0.00002 0.00003 2.03318 A2 1.89227 0.00000 0.00012 -0.00005 0.00006 1.89233 A3 1.89223 0.00000 -0.00005 -0.00002 -0.00007 1.89216 A4 1.89220 0.00000 -0.00014 0.00007 -0.00006 1.89214 A5 1.89228 -0.00001 0.00008 -0.00006 0.00002 1.89230 A6 1.85377 0.00000 -0.00002 0.00005 0.00002 1.85380 A7 2.38550 -0.00001 -0.00004 -0.00002 -0.00006 2.38544 A8 1.93051 0.00000 0.00002 -0.00001 0.00001 1.93052 A9 1.96717 0.00000 0.00002 0.00003 0.00005 1.96723 A10 2.38541 -0.00001 0.00000 0.00000 -0.00001 2.38541 A11 1.93051 0.00001 -0.00002 0.00004 0.00003 1.93053 A12 1.96726 -0.00001 0.00002 -0.00004 -0.00002 1.96725 A13 1.85499 -0.00001 0.00000 -0.00002 -0.00002 1.85497 A14 1.85500 -0.00001 0.00002 -0.00005 -0.00004 1.85496 D1 -2.03135 0.00000 0.00028 0.00033 0.00061 -2.03073 D2 2.02952 0.00000 0.00029 0.00029 0.00058 2.03010 D3 -0.00092 0.00001 0.00027 0.00030 0.00057 -0.00035 D4 2.03143 -0.00001 -0.00014 -0.00041 -0.00055 2.03088 D5 -2.02941 -0.00001 -0.00010 -0.00044 -0.00055 -2.02996 D6 0.00098 -0.00001 -0.00023 -0.00036 -0.00060 0.00038 D7 -0.00124 0.00001 0.00007 0.00070 0.00076 -0.00048 D8 3.14107 0.00001 0.00005 0.00029 0.00034 3.14141 D9 3.14097 0.00000 0.00008 0.00030 0.00038 3.14135 D10 0.00010 0.00000 0.00006 -0.00011 -0.00004 0.00005 D11 0.00053 0.00000 -0.00021 -0.00013 -0.00034 0.00019 D12 -3.14060 -0.00001 -0.00020 -0.00042 -0.00063 -3.14123 D13 -0.00068 0.00001 0.00011 0.00030 0.00041 -0.00028 D14 3.14144 0.00000 0.00010 -0.00001 0.00009 3.14154 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.242815D-08 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(1,7) 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(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.491 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4192 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4168 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4149 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4196 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2134 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6793 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.61 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7107 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6742 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6099 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7159 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2829 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2837 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.3876 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.2831 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -0.0528 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.3923 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.2768 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 0.0559 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0711 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 179.9702 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9642 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 0.0306 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -179.9432 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -0.0392 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 179.9915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184818 0.002296 0.050645 2 6 0 1.001711 -0.675698 0.105405 3 6 0 1.006204 0.667406 0.024497 4 1 0 -1.768863 0.060094 0.978013 5 1 0 1.732082 -1.453750 0.156232 6 1 0 1.741835 1.441042 -0.017237 7 1 0 -1.755938 -0.052157 -0.885017 8 8 0 -0.313055 -1.164742 0.126964 9 8 0 -0.305229 1.164246 -0.013206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289887 0.000000 3 C 2.289898 1.345547 0.000000 4 H 1.097480 2.996484 2.996501 0.000000 5 H 3.261828 1.068358 2.245786 3.901751 0.000000 6 H 3.261885 2.245755 1.068367 3.901608 2.900001 7 H 1.097545 2.995725 2.995733 1.866454 3.900634 8 O 1.458688 1.402940 2.260025 2.084198 2.065664 9 O 1.458726 2.259990 1.402900 2.084200 3.321633 6 7 8 9 6 H 0.000000 7 H 3.900911 0.000000 8 O 3.321669 2.084193 0.000000 9 O 2.065697 2.084285 2.333215 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183308 0.000244 -0.000294 2 6 0 1.005380 -0.672979 -0.000031 3 6 0 1.005667 0.672568 -0.000144 4 1 0 -1.761534 0.000425 0.932506 5 1 0 1.738195 -1.450392 -0.000600 6 1 0 1.738889 1.449609 0.000068 7 1 0 -1.760281 0.000289 -0.933948 8 8 0 -0.307874 -1.166541 0.000334 9 8 0 -0.307340 1.166674 0.000265 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844842 8.3680815 4.3916955 ********************************************************************** 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 -- -1.18422 -1.07429 -0.98205 -0.88866 -0.81683 Alpha occ. eigenvalues -- -0.66272 -0.63578 -0.58503 -0.58048 -0.50998 Alpha occ. eigenvalues -- -0.49665 -0.47087 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16277 0.17399 0.18072 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18422 -1.07429 -0.98205 -0.88866 -0.81683 1 1 C 1S 0.32602 0.00006 -0.42045 0.48806 -0.00001 2 1PX 0.19675 -0.00004 0.02624 -0.12655 -0.00008 3 1PY -0.00005 -0.24419 -0.00002 0.00004 -0.29843 4 1PZ 0.00007 0.00001 -0.00007 -0.00009 0.00001 5 2 C 1S 0.30233 0.15634 0.46785 0.20703 -0.35751 6 1PX -0.18263 -0.14624 0.06719 0.16016 -0.01298 7 1PY 0.07676 -0.11875 0.13136 0.21933 0.26196 8 1PZ 0.00002 0.00003 -0.00003 -0.00011 0.00004 9 3 C 1S 0.30235 -0.15638 0.46783 0.20704 0.35751 10 1PX -0.18268 0.14619 0.06716 0.16007 0.01311 11 1PY -0.07667 -0.11881 -0.13141 -0.21939 0.26196 12 1PZ 0.00005 -0.00004 0.00004 -0.00008 0.00006 13 4 H 1S 0.09981 0.00002 -0.19043 0.25362 0.00000 14 5 H 1S 0.06461 0.06343 0.19139 0.07324 -0.27375 15 6 H 1S 0.06461 -0.06343 0.19138 0.07325 0.27375 16 7 H 1S 0.09985 0.00003 -0.19034 0.25361 0.00000 17 8 O 1S 0.48036 0.62728 -0.15189 -0.36157 0.13933 18 1PX 0.07058 0.06797 0.26706 -0.16026 -0.40036 19 1PY 0.21670 0.09023 -0.05782 0.17375 0.06494 20 1PZ -0.00011 -0.00009 0.00002 -0.00011 0.00001 21 9 O 1S 0.48039 -0.62725 -0.15198 -0.36152 -0.13934 22 1PX 0.07052 -0.06799 0.26707 -0.16032 0.40039 23 1PY -0.21673 0.09023 0.05770 -0.17368 0.06479 24 1PZ -0.00010 0.00009 0.00002 -0.00008 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63578 -0.58503 -0.58048 -0.50998 1 1 C 1S 0.12184 -0.00017 0.15395 0.00013 -0.07271 2 1PX -0.32926 -0.00004 -0.33048 -0.00019 -0.40821 3 1PY 0.00007 0.00013 -0.00022 0.37328 0.00015 4 1PZ -0.00010 0.59810 0.00039 -0.00026 -0.00040 5 2 C 1S 0.10193 0.00007 -0.01656 -0.19203 0.04042 6 1PX 0.26817 0.00031 -0.32685 -0.33148 -0.09681 7 1PY -0.29019 0.00038 -0.22271 0.13375 0.42781 8 1PZ -0.00011 0.21987 0.00049 0.00024 0.00015 9 3 C 1S 0.10192 0.00010 -0.01686 0.19199 0.04045 10 1PX 0.26829 0.00051 -0.32730 0.33101 -0.09711 11 1PY 0.29007 -0.00032 0.22263 0.13397 -0.42779 12 1PZ -0.00003 0.21987 0.00044 -0.00011 0.00001 13 4 H 1S 0.18076 0.32894 0.20782 0.00004 0.12893 14 5 H 1S 0.30207 -0.00007 -0.04839 -0.33256 -0.26274 15 6 H 1S 0.30205 0.00015 -0.04895 0.33249 -0.26279 16 7 H 1S 0.18062 -0.32936 0.20709 0.00031 0.12910 17 8 O 1S 0.18846 0.00024 -0.17713 0.07989 0.14006 18 1PX -0.04362 -0.00037 0.44603 0.36663 -0.00751 19 1PY -0.33248 0.00008 0.02684 -0.12124 -0.33877 20 1PZ -0.00001 0.40553 0.00048 0.00020 0.00019 21 9 O 1S 0.18848 0.00021 -0.17704 -0.08015 0.13994 22 1PX -0.04347 -0.00061 0.44663 -0.36594 -0.00729 23 1PY 0.33251 -0.00010 -0.02686 -0.12112 0.33842 24 1PZ 0.00002 0.40552 0.00042 -0.00039 -0.00002 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47087 -0.46539 -0.32462 0.02395 1 1 C 1S -0.00002 0.00009 0.00002 0.00001 -0.00006 2 1PX -0.00017 0.00035 0.00007 0.00002 -0.00010 3 1PY -0.23909 -0.00001 -0.00031 0.00002 0.00068 4 1PZ -0.00015 -0.41915 -0.00051 -0.13223 0.00000 5 2 C 1S 0.07718 0.00005 0.00020 -0.00011 -0.00014 6 1PX -0.19896 0.00042 0.00004 -0.00016 -0.00006 7 1PY 0.03538 -0.00009 -0.00006 -0.00003 0.00023 8 1PZ -0.00005 0.47684 0.20289 -0.47326 -0.67754 9 3 C 1S -0.07715 -0.00013 -0.00014 0.00008 -0.00008 10 1PX 0.19889 0.00014 0.00006 -0.00005 -0.00012 11 1PY 0.03505 -0.00001 0.00011 0.00005 0.00004 12 1PZ 0.00037 0.47734 -0.20173 -0.47324 0.67755 13 4 H 1S -0.00007 -0.30745 -0.00040 -0.16660 0.00001 14 5 H 1S -0.08381 0.00014 0.00011 0.00007 0.00022 15 6 H 1S 0.08365 0.00004 -0.00002 0.00000 0.00002 16 7 H 1S 0.00015 0.30750 0.00036 0.16677 0.00000 17 8 O 1S -0.19796 0.00007 -0.00019 0.00002 0.00020 18 1PX 0.13543 -0.00016 0.00001 0.00009 -0.00008 19 1PY 0.59999 -0.00008 0.00112 0.00014 0.00038 20 1PZ -0.00095 0.29917 0.67791 0.48940 0.20230 21 9 O 1S 0.19803 -0.00001 0.00017 0.00002 -0.00018 22 1PX -0.13514 0.00004 -0.00006 0.00005 0.00005 23 1PY 0.60024 -0.00030 0.00102 -0.00008 0.00030 24 1PZ 0.00107 0.30082 -0.67718 0.48939 -0.20232 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09753 0.14994 0.16277 1 1 C 1S 0.00007 0.31449 0.27112 0.00001 -0.00001 2 1PX 0.00024 0.45183 0.45151 0.00008 -0.00002 3 1PY 0.66796 -0.00016 -0.00018 0.43600 -0.12359 4 1PZ -0.00005 0.00032 0.00024 -0.00005 0.00005 5 2 C 1S -0.10335 0.14859 -0.12616 0.32240 0.43199 6 1PX 0.28660 -0.30136 0.35556 -0.33608 0.20757 7 1PY 0.16567 -0.09380 0.10684 -0.05535 0.45087 8 1PZ 0.00053 0.00002 -0.00021 0.00014 -0.00016 9 3 C 1S 0.10337 0.14855 -0.12618 -0.32244 -0.43197 10 1PX -0.28650 -0.30121 0.35554 0.33609 -0.20739 11 1PY 0.16580 0.09390 -0.10703 -0.05552 0.45098 12 1PZ -0.00046 0.00015 -0.00002 -0.00023 -0.00005 13 4 H 1S -0.00001 -0.08643 0.06843 0.00001 -0.00002 14 5 H 1S 0.12355 -0.00952 -0.13961 -0.09880 -0.21117 15 6 H 1S -0.12361 -0.00951 -0.13958 0.09882 0.21116 16 7 H 1S -0.00002 -0.08632 0.06820 -0.00004 0.00005 17 8 O 1S 0.19789 -0.16542 0.02503 -0.03019 0.02510 18 1PX -0.02139 -0.15088 0.40138 -0.41740 0.08889 19 1PY 0.31893 -0.41132 -0.14723 0.00770 -0.07909 20 1PZ -0.00044 0.00018 0.00003 -0.00003 0.00002 21 9 O 1S -0.19792 -0.16538 0.02509 0.03022 -0.02511 22 1PX 0.02157 -0.15067 0.40142 0.41745 -0.08894 23 1PY 0.31905 0.41130 0.14698 0.00749 -0.07906 24 1PZ 0.00043 0.00014 -0.00003 0.00003 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18072 0.19875 0.20037 1 1 C 1S -0.50712 0.00074 0.00015 0.07300 2 1PX 0.38868 -0.00099 0.00009 0.03511 3 1PY -0.00005 0.00007 0.05721 -0.00013 4 1PZ 0.00124 0.67015 0.00000 0.00025 5 2 C 1S -0.00069 0.00007 0.06001 -0.31086 6 1PX -0.06053 0.00017 0.30130 -0.16579 7 1PY -0.00457 -0.00010 -0.40471 0.30370 8 1PZ 0.00006 0.00879 -0.00015 0.00023 9 3 C 1S -0.00068 0.00010 -0.06128 -0.31060 10 1PX -0.06050 0.00022 -0.30218 -0.16472 11 1PY 0.00458 0.00004 -0.40581 -0.30193 12 1PZ 0.00003 0.00879 -0.00001 -0.00015 13 4 H 1S 0.53249 -0.51972 -0.00005 -0.02599 14 5 H 1S 0.04306 -0.00024 -0.48248 0.52036 15 6 H 1S 0.04305 -0.00027 0.48462 0.51837 16 7 H 1S 0.53398 0.51822 -0.00005 -0.02568 17 8 O 1S -0.03116 0.00005 0.02844 -0.00193 18 1PX -0.07024 0.00014 0.00145 0.08976 19 1PY -0.00994 0.00003 0.06892 -0.05199 20 1PZ -0.00014 -0.07773 -0.00001 -0.00006 21 9 O 1S -0.03116 0.00005 -0.02845 -0.00182 22 1PX -0.07020 0.00019 -0.00106 0.08977 23 1PY 0.00999 -0.00002 0.06915 0.05168 24 1PZ -0.00014 -0.07772 0.00003 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13019 2 1PX -0.13993 0.87935 3 1PY 0.00003 -0.00005 0.69037 4 1PZ -0.00010 -0.00017 0.00002 1.10180 5 2 C 1S 0.01964 0.00202 -0.04323 0.00001 1.12108 6 1PX -0.04056 0.00982 -0.07299 -0.00001 0.13656 7 1PY -0.04780 -0.02947 -0.01523 -0.00004 -0.02739 8 1PZ 0.00003 -0.00002 0.00007 -0.01178 0.00006 9 3 C 1S 0.01964 0.00204 0.04322 0.00002 0.34074 10 1PX -0.04053 0.00987 0.07297 -0.00002 0.01625 11 1PY 0.04782 0.02946 -0.01527 0.00005 -0.51349 12 1PZ 0.00005 0.00002 -0.00013 -0.01178 0.00015 13 4 H 1S 0.56189 -0.39682 0.00013 0.69530 0.02762 14 5 H 1S 0.04952 0.06469 -0.07581 0.00005 0.62078 15 6 H 1S 0.04952 0.06473 0.07579 0.00004 -0.03992 16 7 H 1S 0.56188 -0.39586 0.00005 -0.69586 0.02755 17 8 O 1S 0.05911 0.15114 -0.23514 0.00011 0.08951 18 1PX -0.20707 -0.17774 0.41447 -0.00021 0.38956 19 1PY 0.33598 0.51586 -0.46041 0.00038 0.17377 20 1PZ -0.00013 -0.00019 0.00035 0.10418 -0.00011 21 9 O 1S 0.05911 0.15124 0.23506 0.00009 0.01902 22 1PX -0.20722 -0.17815 -0.41458 -0.00017 0.01404 23 1PY -0.33588 -0.51597 -0.46001 -0.00032 0.06812 24 1PZ -0.00013 -0.00018 -0.00032 0.10417 -0.00005 6 7 8 9 10 6 1PX 0.84531 7 1PY -0.10783 0.97990 8 1PZ 0.00010 0.00008 1.08172 9 3 C 1S 0.01647 0.51346 -0.00019 1.12107 10 1PX 0.16199 0.04157 0.00011 0.13658 0.84543 11 1PY -0.04188 -0.57230 0.00000 0.02734 0.10788 12 1PZ 0.00027 -0.00002 0.91799 -0.00014 0.00009 13 4 H 1S -0.04467 -0.01030 0.00912 0.02761 -0.04467 14 5 H 1S 0.51247 -0.53962 -0.00031 -0.03992 0.02820 15 6 H 1S 0.02819 -0.03268 0.00005 0.62077 0.51273 16 7 H 1S -0.04459 -0.01027 -0.00912 0.02755 -0.04457 17 8 O 1S -0.28319 -0.10402 0.00011 0.01901 0.03942 18 1PX -0.66118 -0.28733 0.00020 0.01401 -0.04918 19 1PY -0.34799 0.00807 0.00015 -0.06812 0.02499 20 1PZ 0.00033 0.00007 0.27550 0.00005 -0.00009 21 9 O 1S 0.03944 0.03297 -0.00004 0.08952 -0.28316 22 1PX -0.04922 -0.05081 0.00003 0.38951 -0.66089 23 1PY -0.02496 0.03683 0.00008 -0.17394 0.34827 24 1PZ -0.00015 0.00000 -0.27280 -0.00014 0.00032 11 12 13 14 15 11 1PY 0.97980 12 1PZ -0.00001 1.08169 13 4 H 1S 0.01033 0.00911 0.86704 14 5 H 1S 0.03267 -0.00010 -0.00167 0.81074 15 6 H 1S 0.53937 0.00009 -0.00166 0.02455 0.81074 16 7 H 1S 0.01029 -0.00913 -0.05561 -0.00165 -0.00165 17 8 O 1S -0.03298 -0.00005 0.00112 -0.00830 0.02525 18 1PX 0.05085 0.00000 -0.00139 -0.01642 0.06043 19 1PY 0.03680 -0.00013 -0.04303 -0.03816 0.04976 20 1PZ 0.00004 -0.27277 -0.08062 0.00007 -0.00006 21 9 O 1S 0.10416 0.00012 0.00112 0.02525 -0.00829 22 1PX 0.28764 0.00023 -0.00137 0.06041 -0.01641 23 1PY 0.00780 -0.00022 0.04303 -0.04979 0.03817 24 1PZ -0.00014 0.27554 -0.08060 0.00000 0.00006 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85905 18 1PX -0.00136 -0.09533 1.24111 19 1PY -0.04299 -0.25524 0.03594 1.38711 20 1PZ 0.08074 0.00015 0.00003 0.00028 1.90607 21 9 O 1S 0.00115 0.02512 -0.05279 -0.00374 -0.00004 22 1PX -0.00134 -0.05278 -0.02847 -0.03191 0.00008 23 1PY 0.04299 0.00375 0.03200 0.16155 0.00001 24 1PZ 0.08074 -0.00004 0.00009 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85904 22 1PX -0.09524 1.24107 23 1PY 0.25528 -0.03588 1.38716 24 1PZ 0.00015 0.00006 -0.00027 1.90605 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13019 2 1PX 0.00000 0.87935 3 1PY 0.00000 0.00000 0.69037 4 1PZ 0.00000 0.00000 0.00000 1.10180 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 0.84531 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84543 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 0.97980 12 1PZ 0.00000 1.08169 13 4 H 1S 0.00000 0.00000 0.86704 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 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 0.86709 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.24111 19 1PY 0.00000 0.00000 0.00000 1.38711 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90607 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 1.85904 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38716 24 1PZ 0.00000 0.00000 0.00000 1.90605 Gross orbital populations: 1 1 1 C 1S 1.13019 2 1PX 0.87935 3 1PY 0.69037 4 1PZ 1.10180 5 2 C 1S 1.12108 6 1PX 0.84531 7 1PY 0.97990 8 1PZ 1.08172 9 3 C 1S 1.12107 10 1PX 0.84543 11 1PY 0.97980 12 1PZ 1.08169 13 4 H 1S 0.86704 14 5 H 1S 0.81074 15 6 H 1S 0.81074 16 7 H 1S 0.86709 17 8 O 1S 1.85905 18 1PX 1.24111 19 1PY 1.38711 20 1PZ 1.90607 21 9 O 1S 1.85904 22 1PX 1.24107 23 1PY 1.38716 24 1PZ 1.90605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027990 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867043 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810743 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 0.867094 0.000000 0.000000 8 O 0.000000 6.393332 0.000000 9 O 0.000000 0.000000 6.393322 Mulliken charges: 1 1 C 0.198285 2 C -0.028018 3 C -0.027990 4 H 0.132957 5 H 0.189255 6 H 0.189257 7 H 0.132906 8 O -0.393332 9 O -0.393322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464149 2 C 0.161238 3 C 0.161267 8 O -0.393332 9 O -0.393322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3963 Y= 0.0000 Z= -0.0022 Tot= 0.3963 N-N= 1.171029291799D+02 E-N=-1.997886350909D+02 KE=-1.523811510085D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184222 -0.968046 2 O -1.074293 -0.819369 3 O -0.982046 -0.883923 4 O -0.888663 -0.756559 5 O -0.816834 -0.678278 6 O -0.662724 -0.555690 7 O -0.635781 -0.525251 8 O -0.585026 -0.417086 9 O -0.580481 -0.466701 10 O -0.509976 -0.395689 11 O -0.496655 -0.285016 12 O -0.470871 -0.400961 13 O -0.465392 -0.252211 14 O -0.324621 -0.214277 15 V 0.023946 -0.208794 16 V 0.047290 -0.141175 17 V 0.069222 -0.101654 18 V 0.097534 -0.085554 19 V 0.149937 -0.060833 20 V 0.162771 -0.154345 21 V 0.173986 -0.233465 22 V 0.180717 -0.205817 23 V 0.198752 -0.178685 24 V 0.200367 -0.206310 Total kinetic energy from orbitals=-1.523811510085D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C3H4O2|MW4015|20-Nov-2017 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|C,-1.1848175432,0.0022956803,0.05064 45087|C,1.0017113128,-0.6756983765,0.1054052358|C,1.0062041212,0.66740 63979,0.0244971433|H,-1.7688625276,0.0600935301,0.9780134959|H,1.73208 2234,-1.4537497644,0.1562321368|H,1.7418352419,1.4410424288,-0.0172366 659|H,-1.7559378785,-0.0521570221,-0.8850169918|O,-0.3130553487,-1.164 7422193,0.1269635732|O,-0.3052290419,1.1642456152,-0.0132063261||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=4.458e-009|RMSF=1.636 e-005|Dipole=0.1559236,-0.0004843,0.0001368|PG=C01 [X(C3H4O2)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 22:36:46 2017. 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: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1848175432,0.0022956803,0.0506445087 C,0,1.0017113128,-0.6756983765,0.1054052358 C,0,1.0062041212,0.6674063979,0.0244971433 H,0,-1.7688625276,0.0600935301,0.9780134959 H,0,1.732082234,-1.4537497644,0.1562321368 H,0,1.7418352419,1.4410424288,-0.0172366659 H,0,-1.7559378785,-0.0521570221,-0.8850169918 O,0,-0.3130553487,-1.1647422193,0.1269635732 O,0,-0.3052290419,1.1642456152,-0.0132063261 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(1,7) 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(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.491 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4192 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4168 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4149 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4196 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2134 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6793 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.61 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 112.7107 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6742 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.6099 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 112.7159 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 106.2829 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 106.2837 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -116.3876 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 116.2831 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -0.0528 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 116.3923 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -116.2768 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 0.0559 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0711 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 179.9702 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.9642 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 0.0055 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) 0.0306 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) -179.9432 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) -0.0392 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) 179.9915 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 -1.184818 0.002296 0.050645 2 6 0 1.001711 -0.675698 0.105405 3 6 0 1.006204 0.667406 0.024497 4 1 0 -1.768863 0.060094 0.978013 5 1 0 1.732082 -1.453750 0.156232 6 1 0 1.741835 1.441042 -0.017237 7 1 0 -1.755938 -0.052157 -0.885017 8 8 0 -0.313055 -1.164742 0.126964 9 8 0 -0.305229 1.164246 -0.013206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289887 0.000000 3 C 2.289898 1.345547 0.000000 4 H 1.097480 2.996484 2.996501 0.000000 5 H 3.261828 1.068358 2.245786 3.901751 0.000000 6 H 3.261885 2.245755 1.068367 3.901608 2.900001 7 H 1.097545 2.995725 2.995733 1.866454 3.900634 8 O 1.458688 1.402940 2.260025 2.084198 2.065664 9 O 1.458726 2.259990 1.402900 2.084200 3.321633 6 7 8 9 6 H 0.000000 7 H 3.900911 0.000000 8 O 3.321669 2.084193 0.000000 9 O 2.065697 2.084285 2.333215 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183308 0.000244 -0.000294 2 6 0 1.005380 -0.672979 -0.000031 3 6 0 1.005667 0.672568 -0.000144 4 1 0 -1.761534 0.000425 0.932506 5 1 0 1.738195 -1.450392 -0.000600 6 1 0 1.738889 1.449609 0.000068 7 1 0 -1.760281 0.000289 -0.933948 8 8 0 -0.307874 -1.166541 0.000334 9 8 0 -0.307340 1.166674 0.000265 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6844842 8.3680815 4.3916955 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236127533523 0.000460764255 -0.000556395381 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 1.899893113356 -1.271745333174 -0.000059524591 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 1.900435763791 1.270969936385 -0.000272493910 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 -3.328817461988 0.000803554214 1.762180640548 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 3.284712315926 -2.740843300313 -0.001132962908 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 3.286024615510 2.739364915899 0.000128083784 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 -3.326448459025 0.000547037657 -1.764905098441 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 -0.581797366753 -2.204442838629 0.000630947981 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 -0.580787517268 2.204694787098 0.000501529557 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 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 117.1029291799 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= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\13dioxolePM6try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880313369417E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.42D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.91D-10 Max=4.46D-09 NDo= 30 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 -- -1.18422 -1.07429 -0.98205 -0.88866 -0.81683 Alpha occ. eigenvalues -- -0.66272 -0.63578 -0.58503 -0.58048 -0.50998 Alpha occ. eigenvalues -- -0.49665 -0.47087 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16277 0.17399 0.18072 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18422 -1.07429 -0.98205 -0.88866 -0.81683 1 1 C 1S 0.32602 0.00006 -0.42045 0.48806 -0.00001 2 1PX 0.19675 -0.00004 0.02624 -0.12655 -0.00008 3 1PY -0.00005 -0.24419 -0.00002 0.00004 -0.29843 4 1PZ 0.00007 0.00001 -0.00007 -0.00009 0.00001 5 2 C 1S 0.30233 0.15634 0.46785 0.20703 -0.35751 6 1PX -0.18263 -0.14624 0.06719 0.16016 -0.01298 7 1PY 0.07676 -0.11875 0.13136 0.21933 0.26196 8 1PZ 0.00002 0.00003 -0.00003 -0.00011 0.00004 9 3 C 1S 0.30235 -0.15638 0.46783 0.20704 0.35751 10 1PX -0.18268 0.14619 0.06716 0.16007 0.01311 11 1PY -0.07667 -0.11881 -0.13141 -0.21939 0.26196 12 1PZ 0.00005 -0.00004 0.00004 -0.00008 0.00006 13 4 H 1S 0.09981 0.00002 -0.19043 0.25362 0.00000 14 5 H 1S 0.06461 0.06343 0.19139 0.07324 -0.27375 15 6 H 1S 0.06461 -0.06343 0.19138 0.07325 0.27375 16 7 H 1S 0.09985 0.00003 -0.19034 0.25361 0.00000 17 8 O 1S 0.48036 0.62728 -0.15189 -0.36157 0.13933 18 1PX 0.07058 0.06797 0.26706 -0.16026 -0.40036 19 1PY 0.21670 0.09023 -0.05782 0.17375 0.06494 20 1PZ -0.00011 -0.00009 0.00002 -0.00011 0.00001 21 9 O 1S 0.48039 -0.62725 -0.15198 -0.36152 -0.13934 22 1PX 0.07052 -0.06799 0.26707 -0.16032 0.40039 23 1PY -0.21673 0.09023 0.05770 -0.17368 0.06479 24 1PZ -0.00010 0.00009 0.00002 -0.00008 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66272 -0.63578 -0.58503 -0.58048 -0.50998 1 1 C 1S 0.12184 -0.00017 0.15395 0.00013 -0.07271 2 1PX -0.32926 -0.00004 -0.33048 -0.00019 -0.40821 3 1PY 0.00007 0.00013 -0.00022 0.37328 0.00015 4 1PZ -0.00010 0.59810 0.00039 -0.00026 -0.00040 5 2 C 1S 0.10193 0.00007 -0.01656 -0.19203 0.04042 6 1PX 0.26817 0.00031 -0.32685 -0.33148 -0.09681 7 1PY -0.29019 0.00038 -0.22271 0.13375 0.42781 8 1PZ -0.00011 0.21987 0.00049 0.00024 0.00015 9 3 C 1S 0.10192 0.00010 -0.01686 0.19199 0.04045 10 1PX 0.26829 0.00051 -0.32730 0.33101 -0.09711 11 1PY 0.29007 -0.00032 0.22263 0.13397 -0.42779 12 1PZ -0.00003 0.21987 0.00044 -0.00011 0.00001 13 4 H 1S 0.18076 0.32894 0.20782 0.00004 0.12893 14 5 H 1S 0.30207 -0.00007 -0.04839 -0.33256 -0.26274 15 6 H 1S 0.30205 0.00015 -0.04895 0.33249 -0.26279 16 7 H 1S 0.18062 -0.32936 0.20709 0.00031 0.12910 17 8 O 1S 0.18846 0.00024 -0.17713 0.07989 0.14006 18 1PX -0.04362 -0.00037 0.44603 0.36663 -0.00751 19 1PY -0.33248 0.00008 0.02684 -0.12124 -0.33877 20 1PZ -0.00001 0.40553 0.00048 0.00020 0.00019 21 9 O 1S 0.18848 0.00021 -0.17704 -0.08015 0.13994 22 1PX -0.04347 -0.00061 0.44663 -0.36594 -0.00729 23 1PY 0.33251 -0.00010 -0.02686 -0.12112 0.33842 24 1PZ 0.00002 0.40552 0.00042 -0.00039 -0.00002 11 12 13 14 15 O O O O V Eigenvalues -- -0.49665 -0.47087 -0.46539 -0.32462 0.02395 1 1 C 1S -0.00002 0.00009 0.00002 0.00001 -0.00006 2 1PX -0.00017 0.00035 0.00007 0.00002 -0.00010 3 1PY -0.23909 -0.00001 -0.00031 0.00002 0.00068 4 1PZ -0.00015 -0.41915 -0.00051 -0.13223 0.00000 5 2 C 1S 0.07718 0.00005 0.00020 -0.00011 -0.00014 6 1PX -0.19896 0.00042 0.00004 -0.00016 -0.00006 7 1PY 0.03538 -0.00009 -0.00006 -0.00003 0.00023 8 1PZ -0.00005 0.47684 0.20289 -0.47326 -0.67754 9 3 C 1S -0.07715 -0.00013 -0.00014 0.00008 -0.00008 10 1PX 0.19889 0.00014 0.00006 -0.00005 -0.00012 11 1PY 0.03505 -0.00001 0.00011 0.00005 0.00004 12 1PZ 0.00037 0.47734 -0.20173 -0.47324 0.67755 13 4 H 1S -0.00007 -0.30745 -0.00040 -0.16660 0.00001 14 5 H 1S -0.08381 0.00014 0.00011 0.00007 0.00022 15 6 H 1S 0.08365 0.00004 -0.00002 0.00000 0.00002 16 7 H 1S 0.00015 0.30750 0.00036 0.16677 0.00000 17 8 O 1S -0.19796 0.00007 -0.00019 0.00002 0.00020 18 1PX 0.13543 -0.00016 0.00001 0.00009 -0.00008 19 1PY 0.59999 -0.00008 0.00112 0.00014 0.00038 20 1PZ -0.00095 0.29917 0.67791 0.48940 0.20230 21 9 O 1S 0.19803 -0.00001 0.00017 0.00002 -0.00018 22 1PX -0.13514 0.00004 -0.00006 0.00005 0.00005 23 1PY 0.60024 -0.00030 0.00102 -0.00008 0.00030 24 1PZ 0.00107 0.30083 -0.67718 0.48939 -0.20232 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06922 0.09753 0.14994 0.16277 1 1 C 1S 0.00007 0.31449 0.27112 0.00001 -0.00001 2 1PX 0.00024 0.45183 0.45151 0.00008 -0.00002 3 1PY 0.66796 -0.00016 -0.00018 0.43600 -0.12359 4 1PZ -0.00005 0.00032 0.00024 -0.00005 0.00005 5 2 C 1S -0.10335 0.14859 -0.12616 0.32240 0.43199 6 1PX 0.28660 -0.30136 0.35556 -0.33608 0.20757 7 1PY 0.16567 -0.09380 0.10684 -0.05535 0.45087 8 1PZ 0.00053 0.00002 -0.00021 0.00014 -0.00016 9 3 C 1S 0.10337 0.14855 -0.12618 -0.32244 -0.43197 10 1PX -0.28650 -0.30121 0.35554 0.33609 -0.20739 11 1PY 0.16580 0.09390 -0.10703 -0.05552 0.45098 12 1PZ -0.00046 0.00015 -0.00002 -0.00023 -0.00005 13 4 H 1S -0.00001 -0.08643 0.06843 0.00001 -0.00002 14 5 H 1S 0.12355 -0.00952 -0.13961 -0.09880 -0.21117 15 6 H 1S -0.12361 -0.00951 -0.13958 0.09882 0.21116 16 7 H 1S -0.00002 -0.08632 0.06820 -0.00004 0.00005 17 8 O 1S 0.19789 -0.16542 0.02503 -0.03019 0.02510 18 1PX -0.02139 -0.15088 0.40138 -0.41740 0.08889 19 1PY 0.31893 -0.41132 -0.14723 0.00770 -0.07909 20 1PZ -0.00044 0.00018 0.00003 -0.00003 0.00002 21 9 O 1S -0.19792 -0.16538 0.02509 0.03022 -0.02511 22 1PX 0.02157 -0.15067 0.40142 0.41745 -0.08894 23 1PY 0.31905 0.41130 0.14698 0.00749 -0.07906 24 1PZ 0.00043 0.00014 -0.00003 0.00003 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18072 0.19875 0.20037 1 1 C 1S -0.50712 0.00074 0.00015 0.07300 2 1PX 0.38868 -0.00099 0.00009 0.03511 3 1PY -0.00005 0.00007 0.05721 -0.00013 4 1PZ 0.00124 0.67015 0.00000 0.00025 5 2 C 1S -0.00069 0.00007 0.06001 -0.31086 6 1PX -0.06053 0.00017 0.30130 -0.16579 7 1PY -0.00457 -0.00010 -0.40471 0.30370 8 1PZ 0.00006 0.00879 -0.00015 0.00023 9 3 C 1S -0.00068 0.00010 -0.06128 -0.31060 10 1PX -0.06050 0.00022 -0.30218 -0.16472 11 1PY 0.00458 0.00004 -0.40581 -0.30193 12 1PZ 0.00003 0.00879 -0.00001 -0.00015 13 4 H 1S 0.53249 -0.51972 -0.00005 -0.02599 14 5 H 1S 0.04306 -0.00024 -0.48248 0.52036 15 6 H 1S 0.04305 -0.00027 0.48462 0.51837 16 7 H 1S 0.53398 0.51822 -0.00005 -0.02568 17 8 O 1S -0.03116 0.00005 0.02844 -0.00193 18 1PX -0.07024 0.00014 0.00145 0.08976 19 1PY -0.00994 0.00003 0.06892 -0.05199 20 1PZ -0.00014 -0.07773 -0.00001 -0.00006 21 9 O 1S -0.03116 0.00005 -0.02845 -0.00182 22 1PX -0.07020 0.00019 -0.00106 0.08977 23 1PY 0.00999 -0.00002 0.06915 0.05168 24 1PZ -0.00014 -0.07772 0.00003 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13019 2 1PX -0.13993 0.87935 3 1PY 0.00003 -0.00005 0.69037 4 1PZ -0.00010 -0.00017 0.00002 1.10180 5 2 C 1S 0.01964 0.00202 -0.04323 0.00001 1.12108 6 1PX -0.04056 0.00982 -0.07299 -0.00001 0.13656 7 1PY -0.04780 -0.02947 -0.01523 -0.00004 -0.02739 8 1PZ 0.00003 -0.00002 0.00007 -0.01178 0.00006 9 3 C 1S 0.01964 0.00204 0.04322 0.00002 0.34074 10 1PX -0.04053 0.00987 0.07297 -0.00002 0.01625 11 1PY 0.04782 0.02946 -0.01527 0.00005 -0.51349 12 1PZ 0.00005 0.00002 -0.00013 -0.01178 0.00015 13 4 H 1S 0.56189 -0.39682 0.00013 0.69530 0.02762 14 5 H 1S 0.04952 0.06469 -0.07581 0.00005 0.62078 15 6 H 1S 0.04952 0.06473 0.07579 0.00004 -0.03992 16 7 H 1S 0.56188 -0.39586 0.00005 -0.69586 0.02755 17 8 O 1S 0.05911 0.15114 -0.23514 0.00011 0.08951 18 1PX -0.20707 -0.17774 0.41447 -0.00021 0.38956 19 1PY 0.33598 0.51586 -0.46041 0.00038 0.17377 20 1PZ -0.00013 -0.00019 0.00035 0.10418 -0.00011 21 9 O 1S 0.05911 0.15124 0.23506 0.00009 0.01902 22 1PX -0.20722 -0.17815 -0.41458 -0.00017 0.01404 23 1PY -0.33588 -0.51597 -0.46001 -0.00032 0.06812 24 1PZ -0.00013 -0.00018 -0.00032 0.10417 -0.00005 6 7 8 9 10 6 1PX 0.84531 7 1PY -0.10783 0.97990 8 1PZ 0.00010 0.00008 1.08172 9 3 C 1S 0.01647 0.51346 -0.00019 1.12107 10 1PX 0.16199 0.04157 0.00011 0.13658 0.84543 11 1PY -0.04188 -0.57230 0.00000 0.02734 0.10788 12 1PZ 0.00027 -0.00002 0.91799 -0.00014 0.00009 13 4 H 1S -0.04467 -0.01030 0.00912 0.02761 -0.04467 14 5 H 1S 0.51247 -0.53962 -0.00031 -0.03992 0.02820 15 6 H 1S 0.02819 -0.03268 0.00005 0.62077 0.51273 16 7 H 1S -0.04459 -0.01027 -0.00912 0.02755 -0.04457 17 8 O 1S -0.28319 -0.10402 0.00011 0.01901 0.03942 18 1PX -0.66118 -0.28733 0.00020 0.01401 -0.04918 19 1PY -0.34799 0.00807 0.00015 -0.06812 0.02499 20 1PZ 0.00033 0.00007 0.27550 0.00005 -0.00009 21 9 O 1S 0.03944 0.03297 -0.00004 0.08952 -0.28316 22 1PX -0.04922 -0.05081 0.00003 0.38951 -0.66089 23 1PY -0.02496 0.03683 0.00008 -0.17394 0.34827 24 1PZ -0.00015 0.00000 -0.27280 -0.00014 0.00032 11 12 13 14 15 11 1PY 0.97980 12 1PZ -0.00001 1.08169 13 4 H 1S 0.01033 0.00911 0.86704 14 5 H 1S 0.03267 -0.00010 -0.00167 0.81074 15 6 H 1S 0.53937 0.00009 -0.00166 0.02455 0.81074 16 7 H 1S 0.01029 -0.00913 -0.05561 -0.00165 -0.00165 17 8 O 1S -0.03298 -0.00005 0.00112 -0.00830 0.02525 18 1PX 0.05085 0.00000 -0.00139 -0.01642 0.06043 19 1PY 0.03680 -0.00013 -0.04303 -0.03816 0.04976 20 1PZ 0.00004 -0.27277 -0.08062 0.00007 -0.00006 21 9 O 1S 0.10416 0.00012 0.00112 0.02525 -0.00829 22 1PX 0.28764 0.00023 -0.00137 0.06041 -0.01641 23 1PY 0.00780 -0.00022 0.04303 -0.04979 0.03817 24 1PZ -0.00014 0.27554 -0.08060 0.00000 0.00006 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85905 18 1PX -0.00136 -0.09533 1.24111 19 1PY -0.04299 -0.25524 0.03594 1.38711 20 1PZ 0.08074 0.00015 0.00003 0.00028 1.90607 21 9 O 1S 0.00115 0.02512 -0.05279 -0.00374 -0.00004 22 1PX -0.00134 -0.05278 -0.02847 -0.03191 0.00008 23 1PY 0.04299 0.00375 0.03200 0.16155 0.00001 24 1PZ 0.08074 -0.00004 0.00009 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85904 22 1PX -0.09524 1.24107 23 1PY 0.25528 -0.03588 1.38716 24 1PZ 0.00015 0.00006 -0.00027 1.90605 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13019 2 1PX 0.00000 0.87935 3 1PY 0.00000 0.00000 0.69037 4 1PZ 0.00000 0.00000 0.00000 1.10180 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 0.84531 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08172 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84543 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 0.97980 12 1PZ 0.00000 1.08169 13 4 H 1S 0.00000 0.00000 0.86704 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 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 0.86709 17 8 O 1S 0.00000 1.85905 18 1PX 0.00000 0.00000 1.24111 19 1PY 0.00000 0.00000 0.00000 1.38711 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90607 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 1.85904 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38716 24 1PZ 0.00000 0.00000 0.00000 1.90605 Gross orbital populations: 1 1 1 C 1S 1.13019 2 1PX 0.87935 3 1PY 0.69037 4 1PZ 1.10180 5 2 C 1S 1.12108 6 1PX 0.84531 7 1PY 0.97990 8 1PZ 1.08172 9 3 C 1S 1.12107 10 1PX 0.84543 11 1PY 0.97980 12 1PZ 1.08169 13 4 H 1S 0.86704 14 5 H 1S 0.81074 15 6 H 1S 0.81074 16 7 H 1S 0.86709 17 8 O 1S 1.85905 18 1PX 1.24111 19 1PY 1.38711 20 1PZ 1.90607 21 9 O 1S 1.85904 22 1PX 1.24107 23 1PY 1.38716 24 1PZ 1.90605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027990 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867043 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810743 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 0.867094 0.000000 0.000000 8 O 0.000000 6.393332 0.000000 9 O 0.000000 0.000000 6.393322 Mulliken charges: 1 1 C 0.198285 2 C -0.028018 3 C -0.027990 4 H 0.132957 5 H 0.189255 6 H 0.189257 7 H 0.132906 8 O -0.393332 9 O -0.393322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464149 2 C 0.161238 3 C 0.161267 8 O -0.393332 9 O -0.393322 APT charges: 1 1 C 0.361032 2 C 0.081406 3 C 0.081463 4 H 0.094092 5 H 0.236825 6 H 0.236826 7 H 0.093992 8 O -0.592815 9 O -0.592817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549115 2 C 0.318231 3 C 0.318289 8 O -0.592815 9 O -0.592817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3963 Y= 0.0000 Z= -0.0022 Tot= 0.3963 N-N= 1.171029291799D+02 E-N=-1.997886350915D+02 KE=-1.523811510005D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184222 -0.968046 2 O -1.074293 -0.819369 3 O -0.982046 -0.883923 4 O -0.888663 -0.756559 5 O -0.816834 -0.678278 6 O -0.662724 -0.555690 7 O -0.635781 -0.525251 8 O -0.585026 -0.417086 9 O -0.580481 -0.466701 10 O -0.509976 -0.395689 11 O -0.496655 -0.285016 12 O -0.470871 -0.400961 13 O -0.465392 -0.252211 14 O -0.324621 -0.214277 15 V 0.023946 -0.208794 16 V 0.047290 -0.141175 17 V 0.069222 -0.101654 18 V 0.097534 -0.085554 19 V 0.149937 -0.060833 20 V 0.162771 -0.154345 21 V 0.173986 -0.233465 22 V 0.180717 -0.205817 23 V 0.198752 -0.178685 24 V 0.200367 -0.206310 Total kinetic energy from orbitals=-1.523811510005D+01 Exact polarizability: 32.811 0.003 47.207 -0.002 -0.005 11.151 Approx polarizability: 25.497 0.003 38.702 -0.002 -0.004 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1124 -0.0958 -0.0007 2.7354 3.6583 4.9596 Low frequencies --- 215.4199 404.7735 695.3679 Diagonal vibrational polarizability: 4.3751249 5.1834109 21.5730377 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 -- 215.4199 404.7735 695.3679 Red. masses -- 2.8369 2.8991 6.8745 Frc consts -- 0.0776 0.2799 1.9585 IR Inten -- 31.2886 0.0000 0.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 4 1 0.41 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 7 1 -0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.3788 797.9042 826.0881 Red. masses -- 1.5054 8.3756 1.1867 Frc consts -- 0.5583 3.1417 0.4772 IR Inten -- 0.0001 5.4063 81.1532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 -0.01 0.00 0.00 -0.70 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.3644 987.9136 1023.2410 Red. masses -- 2.3196 1.4895 1.0389 Frc consts -- 1.3055 0.8565 0.6409 IR Inten -- 79.0502 2.8869 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1045.9811 1047.2523 1121.2655 Red. masses -- 2.1333 6.2612 2.4489 Frc consts -- 1.3751 4.0458 1.8140 IR Inten -- 27.2421 57.8851 2.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.01 -0.27 0.00 0.12 0.00 0.00 2 6 -0.03 -0.02 0.00 0.34 0.00 0.00 -0.16 0.01 0.00 3 6 -0.02 0.02 0.00 -0.34 0.01 0.00 -0.16 -0.01 0.00 4 1 0.24 0.00 0.02 0.01 0.36 0.00 0.15 0.00 0.04 5 1 -0.46 -0.43 0.00 0.36 0.12 0.00 0.37 0.53 0.00 6 1 -0.46 0.43 0.00 -0.38 0.14 0.00 0.37 -0.53 0.00 7 1 0.24 0.00 -0.02 0.01 0.35 0.00 0.15 0.00 -0.04 8 8 -0.07 0.06 0.00 -0.24 0.07 0.00 0.04 0.15 0.00 9 8 -0.07 -0.07 0.00 0.24 0.06 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1738 1197.7365 1284.5426 Red. masses -- 3.2824 1.2763 1.1297 Frc consts -- 2.6982 1.0788 1.0983 IR Inten -- 145.7789 2.6084 3.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.0191 1698.6054 2659.3212 Red. masses -- 1.6733 7.5840 1.0965 Frc consts -- 1.6841 12.8923 4.5689 IR Inten -- 27.2143 18.5027 39.0372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.57 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 8 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8780 2770.7987 2784.5761 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4556 4.8659 5.0042 IR Inten -- 32.7778 236.6997 131.3197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.38 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.50 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 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 -- 207.81213 215.66965 410.94406 X 0.00073 1.00000 0.00001 Y 1.00000 -0.00073 0.00002 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41679 0.40160 0.21077 Rotational constants (GHZ): 8.68448 8.36808 4.39170 Zero-point vibrational energy 164585.8 (Joules/Mol) 39.33696 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.94 582.38 1000.48 1141.49 1148.00 (Kelvin) 1188.55 1406.21 1421.39 1472.21 1504.93 1506.76 1613.25 1699.44 1723.27 1848.17 1880.51 2443.91 3826.17 3880.20 3986.56 4006.38 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= -0.020123 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 4.508 Vibration 1 0.645 1.818 1.997 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358249D-16 -16.445815 -37.867888 Total V=0 0.244535D+13 12.388341 28.525209 Vib (Bot) 0.306953D-28 -28.512927 -65.653442 Vib (Bot) 1 0.919971D+00 -0.036226 -0.083413 Vib (Bot) 2 0.438792D+00 -0.357741 -0.823729 Vib (V=0) 0.209521D+01 0.321228 0.739655 Vib (V=0) 1 0.154707D+01 0.189509 0.436360 Vib (V=0) 2 0.116524D+01 0.066414 0.152923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485811D+05 4.686468 10.790991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007346 0.000005534 -0.000006314 2 6 -0.000022317 0.000025682 -0.000030378 3 6 -0.000005140 -0.000042606 0.000037084 4 1 0.000002350 0.000000703 0.000007773 5 1 0.000004770 0.000004830 0.000017329 6 1 -0.000001920 -0.000002580 -0.000011200 7 1 0.000009531 0.000007014 0.000014199 8 8 0.000017917 0.000003807 -0.000011701 9 8 -0.000012537 -0.000002383 -0.000016791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042606 RMS 0.000016363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036998 RMS 0.000009773 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 --- 0.07577 0.07802 0.08287 0.08823 0.09277 Eigenvalues --- 0.18557 0.23972 0.25100 0.25624 0.27009 Eigenvalues --- 0.27873 0.30408 0.33114 0.34808 0.43310 Eigenvalues --- 0.68986 Angle between quadratic step and forces= 67.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039631 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07394 0.00001 0.00000 0.00004 0.00004 2.07398 R2 2.07406 -0.00002 0.00000 -0.00008 -0.00008 2.07398 R3 2.75652 0.00000 0.00000 0.00003 0.00003 2.75655 R4 2.75659 -0.00002 0.00000 -0.00004 -0.00004 2.75655 R5 2.54272 -0.00004 0.00000 -0.00005 -0.00005 2.54266 R6 2.01890 0.00000 0.00000 0.00001 0.00001 2.01892 R7 2.65117 -0.00002 0.00000 -0.00006 -0.00006 2.65111 R8 2.01892 0.00000 0.00000 0.00000 0.00000 2.01892 R9 2.65110 0.00000 0.00000 0.00002 0.00002 2.65111 A1 2.03315 0.00000 0.00000 0.00005 0.00005 2.03320 A2 1.89227 0.00000 0.00000 -0.00004 -0.00004 1.89223 A3 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A4 1.89220 0.00000 0.00000 0.00003 0.00003 1.89223 A5 1.89228 -0.00001 0.00000 -0.00005 -0.00005 1.89223 A6 1.85377 0.00000 0.00000 0.00002 0.00002 1.85380 A7 2.38550 -0.00001 0.00000 -0.00009 -0.00009 2.38541 A8 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 A9 1.96717 0.00000 0.00000 0.00007 0.00007 1.96725 A10 2.38541 -0.00001 0.00000 0.00000 0.00000 2.38541 A11 1.93051 0.00001 0.00000 0.00002 0.00002 1.93053 A12 1.96726 -0.00001 0.00000 -0.00002 -0.00002 1.96725 A13 1.85499 -0.00001 0.00000 -0.00002 -0.00002 1.85496 A14 1.85500 -0.00001 0.00000 -0.00004 -0.00004 1.85496 D1 -2.03135 0.00000 0.00000 0.00094 0.00094 -2.03041 D2 2.02952 0.00000 0.00000 0.00089 0.00089 2.03041 D3 -0.00092 0.00001 0.00000 0.00092 0.00092 0.00000 D4 2.03143 -0.00001 0.00000 -0.00102 -0.00102 2.03041 D5 -2.02941 -0.00001 0.00000 -0.00100 -0.00100 -2.03041 D6 0.00098 -0.00001 0.00000 -0.00098 -0.00098 0.00000 D7 -0.00124 0.00001 0.00000 0.00124 0.00124 0.00000 D8 3.14107 0.00001 0.00000 0.00052 0.00052 -3.14159 D9 3.14097 0.00000 0.00000 0.00062 0.00062 3.14159 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D12 -3.14060 -0.00001 0.00000 -0.00099 -0.00099 3.14159 D13 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D14 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-3.540363D-08 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(1,7) 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(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.491 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4192 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4168 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4149 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4196 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2134 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6793 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.61 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7107 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6742 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6099 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7159 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2829 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2837 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.3876 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.2831 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -0.0528 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.3923 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.2768 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 0.0559 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0711 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -180.0298 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 179.9642 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0055 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) 0.0306 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 180.0568 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) -0.0392 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -180.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RPM6|ZDO|C3H4O2|MW4015|20-Nov-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.1848175432,0.0022956803,0.0506445087|C,1.00 17113128,-0.6756983765,0.1054052358|C,1.0062041212,0.6674063979,0.0244 971433|H,-1.7688625276,0.0600935301,0.9780134959|H,1.732082234,-1.4537 497644,0.1562321368|H,1.7418352419,1.4410424288,-0.0172366659|H,-1.755 9378785,-0.0521570221,-0.8850169918|O,-0.3130553487,-1.1647422193,0.12 69635732|O,-0.3052290419,1.1642456152,-0.0132063261||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0880313|RMSD=7.225e-010|RMSF=1.636e-005|ZeroPo int=0.0626874|Thermal=0.0669637|Dipole=0.1559236,-0.0004843,0.0001368| DipoleDeriv=0.5397304,-0.000365,0.0029261,-0.0003885,0.3738514,-0.0122 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R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 22:36:52 2017.