Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5524. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_ pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.90402 0.04644 0. H 3.0222 0.04644 0. H 1.54286 1.10462 0. C 0.60949 -1.76415 -0.73587 H -0.06064 -2.38557 -1.32813 C 0.60941 -1.76414 0.73591 H 0.23798 -2.59909 1.32832 O 1.55167 -0.89069 -1.17991 O 1.13169 -0.5903 1.17988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,8) 1.5474 estimate D2E/DX2 ! ! R4 R(1,9) 1.5473 estimate D2E/DX2 ! ! R5 R(4,5) 1.089 estimate D2E/DX2 ! ! R6 R(4,6) 1.4718 estimate D2E/DX2 ! ! R7 R(4,8) 1.3593 estimate D2E/DX2 ! ! R8 R(6,7) 1.0891 estimate D2E/DX2 ! ! R9 R(6,9) 1.3593 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,8) 103.1617 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.9446 estimate D2E/DX2 ! ! A4 A(3,1,8) 119.9728 estimate D2E/DX2 ! ! A5 A(3,1,9) 103.1928 estimate D2E/DX2 ! ! A6 A(8,1,9) 102.6247 estimate D2E/DX2 ! ! A7 A(5,4,6) 122.9433 estimate D2E/DX2 ! ! A8 A(5,4,8) 127.9886 estimate D2E/DX2 ! ! A9 A(6,4,8) 109.0681 estimate D2E/DX2 ! ! A10 A(4,6,7) 122.9549 estimate D2E/DX2 ! ! A11 A(4,6,9) 109.0622 estimate D2E/DX2 ! ! A12 A(7,6,9) 127.9829 estimate D2E/DX2 ! ! A13 A(1,8,4) 107.3305 estimate D2E/DX2 ! ! A14 A(1,9,6) 107.3434 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 132.2752 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -106.54 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 6.9859 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -106.5362 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 132.2712 estimate D2E/DX2 ! ! D6 D(8,1,9,6) 6.9367 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 23.1818 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -156.8247 estimate D2E/DX2 ! ! D9 D(8,4,6,7) -156.8135 estimate D2E/DX2 ! ! D10 D(8,4,6,9) 23.18 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 162.3657 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -17.6394 estimate D2E/DX2 ! ! D13 D(4,6,9,1) -17.6062 estimate D2E/DX2 ! ! D14 D(7,6,9,1) 162.3869 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 1.904025 0.046440 0.000000 2 1 0 3.022200 0.046440 0.000000 3 1 0 1.542862 1.104616 0.000000 4 6 0 0.609495 -1.764149 -0.735867 5 1 0 -0.060642 -2.385567 -1.328131 6 6 0 0.609415 -1.764137 0.735909 7 1 0 0.237984 -2.599088 1.328322 8 8 0 1.551674 -0.890686 -1.179909 9 8 0 1.131686 -0.590298 1.179876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 2.344257 3.104976 3.105235 0.000000 5 H 3.396837 4.145178 4.064054 1.089045 0.000000 6 C 2.344305 3.105041 3.105258 1.471776 2.257302 7 H 3.396903 4.063879 4.145427 2.257437 2.681699 8 O 1.547431 2.105430 2.318079 1.359343 2.203679 9 O 1.547271 2.317668 2.105684 2.306660 3.306771 6 7 8 9 6 C 0.000000 7 H 1.089062 0.000000 8 O 2.306757 3.306908 0.000000 9 O 1.359328 2.203628 2.415617 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 1.240152 -0.000140 0.000169 2 1 0 1.890565 0.130748 -0.899912 3 1 0 1.890816 -0.131115 0.899978 4 6 0 -0.985545 0.728297 0.105972 5 1 0 -1.880764 1.288036 0.372982 6 6 0 -0.985723 -0.728156 -0.105852 7 1 0 -1.880999 -1.287888 -0.372758 8 8 0 0.273033 1.204784 -0.085742 9 8 0 0.272852 -1.204757 0.085489 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2987412 7.7805093 4.1754068 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.343546977611 -0.000264864046 0.000319257319 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 H2 Shell 2 S 6 bf 5 - 5 3.572650529595 0.247077756969 -1.700587331558 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 H3 Shell 3 S 6 bf 6 - 6 3.573124212119 -0.247771292014 1.700712438388 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 C4 Shell 4 SP 6 bf 7 - 10 -1.862410294405 1.376281559690 0.200258241782 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 H5 Shell 5 S 6 bf 11 - 11 -3.554129705503 2.434034846766 0.704833614469 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 C6 Shell 6 SP 6 bf 12 - 15 -1.862746766854 -1.376015642819 -0.200030946220 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 H7 Shell 7 S 6 bf 16 - 16 -3.554572311368 -2.433755422709 -0.704411110516 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 0.515957449145 2.276711483134 -0.162029525990 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 0.515616022986 -2.276660508880 0.161551159982 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 115.3861839678 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) = -0.439800951679E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.15304 -1.07424 -0.93855 -0.87658 -0.78716 Alpha occ. eigenvalues -- -0.65116 -0.60293 -0.59109 -0.58797 -0.50226 Alpha occ. eigenvalues -- -0.49314 -0.45333 -0.44490 -0.30317 Alpha virt. eigenvalues -- 0.01538 0.03082 0.05245 0.12494 0.14763 Alpha virt. eigenvalues -- 0.15124 0.16819 0.17218 0.19888 0.20337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15304 -1.07424 -0.93855 -0.87658 -0.78716 1 1 C 1S 0.25767 0.00004 0.49176 0.48443 0.00015 2 1PX -0.17277 0.00000 0.04916 0.10100 0.00011 3 1PY -0.00005 0.18043 -0.00007 -0.00002 0.28609 4 1PZ -0.00004 -0.00977 -0.00004 0.00001 -0.07571 5 2 H 1S 0.07392 0.00980 0.23245 0.24884 0.05090 6 3 H 1S 0.07389 -0.00977 0.23245 0.24889 -0.05069 7 4 C 1S 0.28831 0.17310 -0.42016 0.28542 -0.36908 8 1PX 0.20180 0.17122 0.06627 -0.15172 0.02710 9 1PY -0.04525 0.11825 0.08813 -0.21791 -0.22473 10 1PZ -0.02985 -0.02379 0.01469 0.00317 -0.03527 11 5 H 1S 0.05447 0.04557 -0.19286 0.13998 -0.25418 12 6 C 1S 0.28838 -0.17294 -0.42027 0.28533 0.36904 13 1PX 0.20190 -0.17110 0.06621 -0.15169 -0.02710 14 1PY 0.04518 0.11828 -0.08808 0.21799 -0.22474 15 1PZ 0.02982 -0.02372 -0.01468 -0.00310 -0.03529 16 7 H 1S 0.05448 -0.04554 -0.19290 0.13991 0.25416 17 8 O 1S 0.51983 0.62435 0.12300 -0.32010 0.17501 18 1PX -0.09953 -0.10303 0.28119 0.09072 0.40424 19 1PY -0.18748 -0.08064 -0.05771 -0.18267 -0.05133 20 1PZ 0.03419 0.03130 -0.01037 0.00271 -0.06064 21 9 O 1S 0.52015 -0.62407 0.12303 -0.32008 -0.17503 22 1PX -0.09953 0.10294 0.28138 0.09085 -0.40421 23 1PY 0.18756 -0.08057 0.05771 0.18270 -0.05122 24 1PZ -0.03412 0.03121 0.01039 -0.00263 -0.06065 6 7 8 9 10 O O O O O Eigenvalues -- -0.65116 -0.60293 -0.59109 -0.58797 -0.50226 1 1 C 1S 0.09703 0.00030 -0.11059 -0.00005 -0.00013 2 1PX 0.37014 0.00072 -0.35229 -0.00009 0.00052 3 1PY -0.00009 0.11754 0.00006 0.32169 -0.26021 4 1PZ 0.00017 0.54769 0.00129 -0.24154 0.11214 5 2 H 1S 0.19053 -0.29371 -0.19459 0.16223 -0.09052 6 3 H 1S 0.19078 0.29449 -0.19322 -0.16233 0.09088 7 4 C 1S 0.08595 0.00620 0.01557 0.20076 -0.07819 8 1PX -0.24230 -0.02702 -0.33093 -0.31836 -0.20770 9 1PY 0.27796 -0.02590 -0.15736 0.09216 0.05187 10 1PZ 0.04956 0.25446 0.02430 0.14033 -0.04228 11 5 H 1S 0.26867 0.04666 0.13816 0.34049 0.08822 12 6 C 1S 0.08598 -0.00634 0.01589 -0.20075 0.07827 13 1PX -0.24241 0.02869 -0.33118 0.31794 0.20779 14 1PY -0.27794 -0.02657 0.15711 0.09223 0.05305 15 1PZ -0.04954 0.25463 -0.02305 0.14014 -0.04145 16 7 H 1S 0.26873 -0.04742 0.13838 -0.34025 -0.08887 17 8 O 1S 0.18879 0.01199 0.17869 -0.01241 0.19789 18 1PX -0.00139 0.14583 0.45029 0.31721 0.10363 19 1PY 0.36977 -0.00335 -0.00500 -0.07654 0.56758 20 1PZ -0.00129 0.40796 -0.07289 -0.02712 -0.13662 21 9 O 1S 0.18882 -0.01283 0.17850 0.01269 -0.19752 22 1PX -0.00134 -0.14788 0.44992 -0.31665 -0.10375 23 1PY -0.36983 -0.00334 0.00516 -0.07663 0.56694 24 1PZ 0.00131 0.40782 0.07490 -0.02724 -0.13456 11 12 13 14 15 O O O O V Eigenvalues -- -0.49314 -0.45333 -0.44490 -0.30317 0.01538 1 1 C 1S -0.07781 -0.00019 -0.09045 -0.00004 0.12780 2 1PX 0.27388 0.00037 0.22038 0.00002 -0.15422 3 1PY 0.00048 0.15181 -0.00044 -0.15604 0.00065 4 1PZ -0.00016 0.41808 -0.00095 0.05448 0.00009 5 2 H 1S 0.08731 -0.30128 0.04154 -0.11331 -0.03400 6 3 H 1S 0.08707 0.30131 0.04021 0.11331 -0.03403 7 4 C 1S 0.02994 0.06129 0.04834 -0.00413 0.00476 8 1PX 0.02196 -0.11430 0.06649 0.05866 -0.12980 9 1PY -0.33376 0.04308 -0.35449 -0.12591 0.07608 10 1PZ -0.21627 -0.34537 0.10679 0.51960 -0.63016 11 5 H 1S -0.17540 0.07421 -0.16516 0.01410 -0.05975 12 6 C 1S 0.02958 -0.06112 0.04871 0.00413 0.00473 13 1PX 0.02139 0.11442 0.06588 -0.05855 -0.12998 14 1PY 0.33356 0.04480 0.35428 -0.12600 -0.07585 15 1PZ 0.21626 -0.34609 -0.10500 0.51955 0.63038 16 7 H 1S -0.17519 -0.07490 -0.16473 -0.01405 -0.05960 17 8 O 1S 0.10003 -0.02653 0.07364 0.05268 -0.02182 18 1PX -0.01531 0.06167 0.11138 -0.04608 -0.03153 19 1PY 0.18839 -0.21241 0.24978 -0.09902 0.07442 20 1PZ -0.46403 -0.34026 0.46912 -0.41150 0.21974 21 9 O 1S 0.10077 0.02696 0.07351 -0.05267 -0.02155 22 1PX -0.01497 -0.06093 0.11166 0.04604 -0.03136 23 1PY -0.19094 -0.21331 -0.24844 -0.09879 -0.07390 24 1PZ 0.46419 -0.34290 -0.46747 -0.41154 -0.22005 16 17 18 19 20 V V V V V Eigenvalues -- 0.03082 0.05245 0.12494 0.14763 0.15124 1 1 C 1S 0.00001 -0.40882 -0.12973 -0.00001 0.00005 2 1PX 0.00003 0.53744 0.23948 0.00023 -0.00018 3 1PY 0.71593 0.00011 0.00006 0.22480 -0.17271 4 1PZ 0.10397 -0.00009 -0.00011 0.15617 -0.26083 5 2 H 1S 0.02603 0.09765 -0.06978 0.12549 -0.21158 6 3 H 1S -0.02599 0.09788 -0.06952 -0.12568 0.21163 7 4 C 1S 0.08383 -0.11363 0.23758 -0.47367 -0.18956 8 1PX 0.20824 -0.14965 0.38444 -0.21247 0.18652 9 1PY 0.15381 -0.02753 0.21043 0.13505 0.53529 10 1PZ 0.08604 -0.11696 -0.12262 0.05888 0.05246 11 5 H 1S -0.12278 0.08259 0.03587 0.19760 0.00815 12 6 C 1S -0.08387 -0.11369 0.23734 0.47379 0.18965 13 1PX -0.20807 -0.14982 0.38432 0.21266 -0.18658 14 1PY 0.15404 0.02774 -0.21038 0.13491 0.53525 15 1PZ 0.08498 0.11699 0.12249 0.05876 0.05243 16 7 H 1S 0.12285 0.08269 0.03604 -0.19763 -0.00839 17 8 O 1S -0.16799 0.12593 -0.10214 0.05355 -0.04910 18 1PX -0.07822 0.02762 0.42599 -0.32649 0.19614 19 1PY 0.29780 -0.42485 0.01555 -0.08245 -0.07254 20 1PZ -0.13518 0.09289 -0.03579 0.01056 -0.00595 21 9 O 1S 0.16806 0.12609 -0.10206 -0.05355 0.04907 22 1PX 0.07815 0.02762 0.42584 0.32670 -0.19625 23 1PY 0.29769 0.42506 -0.01546 -0.08236 -0.07263 24 1PZ -0.13457 -0.09268 0.03572 0.01054 -0.00589 21 22 23 24 V V V V Eigenvalues -- 0.16819 0.17218 0.19888 0.20337 1 1 C 1S -0.46993 0.00040 0.01005 0.00002 2 1PX -0.44475 0.00051 -0.07113 -0.00010 3 1PY -0.00014 -0.24541 -0.00002 0.00646 4 1PZ 0.00063 0.58484 -0.00004 -0.01604 5 2 H 1S 0.52888 0.45911 0.02317 -0.01436 6 3 H 1S 0.52799 -0.46006 0.02321 0.01441 7 4 C 1S 0.04098 0.02738 -0.27724 -0.12490 8 1PX 0.02976 0.13139 0.26526 0.41001 9 1PY 0.04250 0.17515 -0.22580 -0.21640 10 1PZ -0.01579 0.01120 -0.10795 -0.09427 11 5 H 1S -0.03072 -0.02076 0.52675 0.49794 12 6 C 1S 0.04106 -0.02744 -0.27753 0.12395 13 1PX 0.02959 -0.13134 0.26672 -0.40909 14 1PY -0.04222 0.17521 0.22671 -0.21559 15 1PZ 0.01580 0.01131 0.10827 -0.09382 16 7 H 1S -0.03078 0.02089 0.52845 -0.49609 17 8 O 1S -0.03788 -0.01522 -0.02776 -0.05568 18 1PX 0.05746 0.17518 -0.03209 0.07342 19 1PY 0.03383 -0.04526 0.07633 0.07339 20 1PZ 0.00369 -0.07367 0.01721 -0.00732 21 9 O 1S -0.03787 0.01530 -0.02795 0.05558 22 1PX 0.05727 -0.17518 -0.03185 -0.07349 23 1PY -0.03393 -0.04506 -0.07663 0.07312 24 1PZ -0.00383 -0.07372 -0.01718 -0.00734 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15755 2 1PX 0.12443 0.85432 3 1PY 0.00001 -0.00003 0.69362 4 1PZ 0.00003 -0.00003 -0.02192 1.10894 5 2 H 1S 0.56669 0.39110 0.05892 -0.69312 0.86401 6 3 H 1S 0.56680 0.39115 -0.05898 0.69298 -0.04540 7 4 C 1S 0.01159 0.00693 0.04249 -0.00444 0.03075 8 1PX 0.03304 0.00099 -0.07886 -0.02011 0.04283 9 1PY 0.05695 -0.04216 -0.00740 -0.00679 0.02300 10 1PZ 0.02094 -0.03937 -0.12399 -0.02496 -0.02546 11 5 H 1S 0.05264 -0.07674 0.07323 0.00843 -0.01349 12 6 C 1S 0.01159 0.00694 -0.04249 0.00442 0.01954 13 1PX 0.03303 0.00103 0.07887 0.02009 0.01776 14 1PY -0.05694 0.04214 -0.00743 -0.00677 0.01177 15 1PZ -0.02102 0.03943 -0.12408 -0.02500 0.00532 16 7 H 1S 0.05265 -0.07677 -0.07321 -0.00843 -0.00088 17 8 O 1S 0.04702 -0.13084 0.19276 0.00866 -0.01208 18 1PX 0.19565 -0.19684 0.41157 0.01803 0.00289 19 1PY -0.33207 0.51318 -0.43755 -0.01885 0.06904 20 1PZ 0.01368 -0.00912 0.15039 0.10761 0.05641 21 9 O 1S 0.04707 -0.13093 -0.19283 -0.00869 0.01403 22 1PX 0.19571 -0.19697 -0.41160 -0.01809 -0.01757 23 1PY 0.33210 -0.51331 -0.43738 -0.01889 -0.03284 24 1PZ -0.01346 0.00887 0.15012 0.10765 0.08232 6 7 8 9 10 6 3 H 1S 0.86399 7 4 C 1S 0.01952 1.13681 8 1PX 0.01773 -0.14106 0.86608 9 1PY -0.01180 0.00580 -0.10794 0.98087 10 1PZ -0.00526 0.01620 -0.00214 -0.04962 1.07929 11 5 H 1S -0.00087 0.63328 -0.56680 0.43748 0.15691 12 6 C 1S 0.03074 0.27135 0.00059 -0.47764 -0.05832 13 1PX 0.04284 0.00066 0.09927 0.04299 -0.08994 14 1PY -0.02299 0.47762 -0.04314 -0.60396 -0.23620 15 1PZ 0.02542 0.05837 0.09009 -0.23619 0.83078 16 7 H 1S -0.01349 -0.03829 -0.02766 0.04226 -0.02481 17 8 O 1S 0.01406 0.11228 0.28824 0.11494 -0.01268 18 1PX -0.01759 -0.43141 -0.59942 -0.31966 0.10732 19 1PY 0.03283 -0.19983 -0.34260 0.04629 -0.00329 20 1PZ -0.08233 0.07789 0.19138 0.06194 0.31664 21 9 O 1S -0.01206 0.01770 -0.03296 -0.02732 -0.04756 22 1PX 0.00285 -0.00489 -0.02801 -0.06480 0.02504 23 1PY -0.06905 -0.06979 -0.01742 0.06529 -0.03424 24 1PZ -0.05650 -0.01264 -0.01487 0.07342 -0.27128 11 12 13 14 15 11 5 H 1S 0.81471 12 6 C 1S -0.03828 1.13684 13 1PX -0.02768 -0.14109 0.86604 14 1PY -0.04224 -0.00576 0.10795 0.98087 15 1PZ 0.02483 -0.01614 0.00224 -0.04966 1.07920 16 7 H 1S 0.02133 0.63329 -0.56684 -0.43744 -0.15682 17 8 O 1S 0.00404 0.01770 -0.03294 0.02731 0.04758 18 1PX 0.03923 -0.00489 -0.02804 0.06482 -0.02502 19 1PY 0.03154 0.06982 0.01745 0.06532 -0.03435 20 1PZ -0.03746 0.01263 0.01477 0.07345 -0.27120 21 9 O 1S 0.01796 0.11229 0.28829 -0.11499 0.01258 22 1PX -0.04259 -0.43136 -0.59940 0.31972 -0.10708 23 1PY 0.03285 0.19987 0.34272 0.04616 -0.00339 24 1PZ -0.02854 -0.07772 -0.19109 0.06185 0.31675 16 17 18 19 20 16 7 H 1S 0.81469 17 8 O 1S 0.01795 1.86839 18 1PX -0.04259 0.12272 1.25036 19 1PY -0.03285 0.22879 0.04221 1.39714 20 1PZ 0.02855 -0.07007 0.05487 0.12025 1.83519 21 9 O 1S 0.00402 0.01571 0.03974 0.01177 0.03020 22 1PX 0.03922 0.03972 -0.00022 -0.01034 0.02482 23 1PY -0.03157 -0.01178 0.01034 0.17041 0.03108 24 1PZ 0.03737 -0.03019 -0.02480 0.03121 0.06946 21 22 23 24 21 9 O 1S 1.86832 22 1PX 0.12267 1.25036 23 1PY -0.22889 -0.04220 1.39709 24 1PZ 0.06994 -0.05484 0.11991 1.83532 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15755 2 1PX 0.00000 0.85432 3 1PY 0.00000 0.00000 0.69362 4 1PZ 0.00000 0.00000 0.00000 1.10894 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86401 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 3 H 1S 0.86399 7 4 C 1S 0.00000 1.13681 8 1PX 0.00000 0.00000 0.86608 9 1PY 0.00000 0.00000 0.00000 0.98087 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07929 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 5 H 1S 0.81471 12 6 C 1S 0.00000 1.13684 13 1PX 0.00000 0.00000 0.86604 14 1PY 0.00000 0.00000 0.00000 0.98087 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07920 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 0.81469 17 8 O 1S 0.00000 1.86839 18 1PX 0.00000 0.00000 1.25036 19 1PY 0.00000 0.00000 0.00000 1.39714 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.83519 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 1.86832 22 1PX 0.00000 1.25036 23 1PY 0.00000 0.00000 1.39709 24 1PZ 0.00000 0.00000 0.00000 1.83532 Gross orbital populations: 1 1 1 C 1S 1.15755 2 1PX 0.85432 3 1PY 0.69362 4 1PZ 1.10894 5 2 H 1S 0.86401 6 3 H 1S 0.86399 7 4 C 1S 1.13681 8 1PX 0.86608 9 1PY 0.98087 10 1PZ 1.07929 11 5 H 1S 0.81471 12 6 C 1S 1.13684 13 1PX 0.86604 14 1PY 0.98087 15 1PZ 1.07920 16 7 H 1S 0.81469 17 8 O 1S 1.86839 18 1PX 1.25036 19 1PY 1.39714 20 1PZ 1.83519 21 9 O 1S 1.86832 22 1PX 1.25036 23 1PY 1.39709 24 1PZ 1.83532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.814430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864009 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.063049 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814705 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062949 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 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.814687 0.000000 0.000000 8 O 0.000000 6.351081 0.000000 9 O 0.000000 0.000000 6.351098 Mulliken charges: 1 1 C 0.185570 2 H 0.135991 3 H 0.136008 4 C -0.063049 5 H 0.185295 6 C -0.062949 7 H 0.185313 8 O -0.351081 9 O -0.351098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.457569 4 C 0.122246 6 C 0.122364 8 O -0.351081 9 O -0.351098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2117 Y= -0.0007 Z= 0.0006 Tot= 0.2117 N-N= 1.153861839678D+02 E-N=-1.968918014109D+02 KE=-1.504949151572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.153037 -0.926640 2 O -1.074238 -0.816926 3 O -0.938553 -0.855769 4 O -0.876580 -0.774660 5 O -0.787164 -0.656556 6 O -0.651165 -0.539169 7 O -0.602935 -0.484023 8 O -0.591088 -0.426520 9 O -0.587969 -0.507089 10 O -0.502258 -0.306497 11 O -0.493136 -0.348961 12 O -0.453330 -0.364004 13 O -0.444897 -0.291362 14 O -0.303169 -0.226572 15 V 0.015384 -0.216278 16 V 0.030815 -0.160009 17 V 0.052449 -0.135849 18 V 0.124944 -0.062990 19 V 0.147633 -0.144803 20 V 0.151242 -0.128032 21 V 0.168192 -0.229270 22 V 0.172181 -0.171412 23 V 0.198882 -0.212878 24 V 0.203374 -0.183036 Total kinetic energy from orbitals=-1.504949151572D+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 -0.019862056 -0.027955458 -0.000016958 2 1 -0.015775406 -0.012127831 0.008836369 3 1 -0.006415501 -0.018853636 -0.008837177 4 6 -0.007643025 -0.013760652 0.104369983 5 1 0.018441361 0.011799118 -0.003863116 6 6 -0.010519074 -0.011670011 -0.104392434 7 1 0.005205298 0.021271540 0.003846531 8 8 -0.000091432 0.038780233 0.022428731 9 8 0.036659833 0.012516696 -0.022371929 ------------------------------------------------------------------- Cartesian Forces: Max 0.104392434 RMS 0.033002194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088486132 RMS 0.020765699 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 --- 0.00555 0.01437 0.01725 0.01730 0.07444 Eigenvalues --- 0.09529 0.10718 0.11111 0.16000 0.16000 Eigenvalues --- 0.22315 0.22457 0.27037 0.27666 0.31750 Eigenvalues --- 0.31756 0.34348 0.34921 0.34923 0.49821 Eigenvalues --- 0.52152 RFO step: Lambda=-4.93711134D-02 EMin= 5.54813804D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.05556092 RMS(Int)= 0.00135147 Iteration 2 RMS(Cart)= 0.00114114 RMS(Int)= 0.00065432 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00065432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11304 -0.01578 0.00000 -0.03394 -0.03394 2.07911 R2 2.11293 -0.01577 0.00000 -0.03392 -0.03392 2.07900 R3 2.92422 -0.05084 0.00000 -0.11995 -0.11987 2.80435 R4 2.92392 -0.05081 0.00000 -0.11983 -0.11975 2.80417 R5 2.05800 -0.01598 0.00000 -0.03164 -0.03164 2.02636 R6 2.78125 -0.08849 0.00000 -0.17639 -0.17671 2.60454 R7 2.56879 -0.00252 0.00000 -0.00351 -0.00343 2.56535 R8 2.05803 -0.01599 0.00000 -0.03166 -0.03166 2.02637 R9 2.56876 -0.00249 0.00000 -0.00347 -0.00339 2.56537 A1 1.89971 0.01288 0.00000 0.06419 0.06467 1.96438 A2 1.80051 -0.00011 0.00000 0.00683 0.00758 1.80810 A3 2.09343 -0.01043 0.00000 -0.05699 -0.05716 2.03626 A4 2.09392 -0.01046 0.00000 -0.05720 -0.05736 2.03656 A5 1.80105 -0.00014 0.00000 0.00660 0.00736 1.80841 A6 1.79114 0.00577 0.00000 0.02266 0.02270 1.81384 A7 2.14577 0.01311 0.00000 0.05125 0.05143 2.19720 A8 2.23382 -0.01768 0.00000 -0.06480 -0.06455 2.16927 A9 1.90360 0.00458 0.00000 0.01356 0.01281 1.91641 A10 2.14597 0.01308 0.00000 0.05117 0.05136 2.19732 A11 1.90349 0.00461 0.00000 0.01364 0.01290 1.91640 A12 2.23372 -0.01769 0.00000 -0.06482 -0.06456 2.16916 A13 1.87327 -0.00671 0.00000 -0.01156 -0.01194 1.86133 A14 1.87349 -0.00676 0.00000 -0.01170 -0.01207 1.86142 D1 2.30864 -0.01282 0.00000 -0.07576 -0.07501 2.23363 D2 -1.85947 -0.00252 0.00000 -0.02160 -0.02108 -1.88056 D3 0.12193 -0.00369 0.00000 -0.02517 -0.02447 0.09745 D4 -1.85941 -0.00255 0.00000 -0.02174 -0.02122 -1.88063 D5 2.30857 -0.01283 0.00000 -0.07581 -0.07507 2.23350 D6 0.12107 -0.00365 0.00000 -0.02491 -0.02421 0.09686 D7 0.40460 -0.00261 0.00000 -0.01764 -0.01635 0.38825 D8 -2.73711 -0.00327 0.00000 -0.04265 -0.04207 -2.77918 D9 -2.73691 -0.00329 0.00000 -0.04278 -0.04220 -2.77912 D10 0.40457 -0.00395 0.00000 -0.06778 -0.06792 0.33664 D11 2.83382 0.00078 0.00000 0.02140 0.02331 2.85712 D12 -0.30787 0.00150 0.00000 0.04817 0.04866 -0.25920 D13 -0.30729 0.00147 0.00000 0.04798 0.04847 -0.25881 D14 2.83419 0.00077 0.00000 0.02137 0.02327 2.85746 Item Value Threshold Converged? Maximum Force 0.088486 0.000450 NO RMS Force 0.020766 0.000300 NO Maximum Displacement 0.121675 0.001800 NO RMS Displacement 0.055977 0.001200 NO Predicted change in Energy=-2.646281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.883348 0.017397 0.000007 2 1 0 2.982812 -0.017948 0.020152 3 1 0 1.494599 1.046388 -0.020154 4 6 0 0.620090 -1.751395 -0.689114 5 1 0 -0.011173 -2.347887 -1.318029 6 6 0 0.618090 -1.749962 0.689148 7 1 0 0.257648 -2.540053 1.318178 8 8 0 1.527346 -0.852168 -1.148630 9 8 0 1.175938 -0.600803 1.148643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100216 0.000000 3 H 1.100162 1.830086 0.000000 4 C 2.280204 3.015020 3.006636 0.000000 5 H 3.304694 4.022846 3.933565 1.072302 0.000000 6 C 2.280208 3.006549 3.015120 1.378265 2.186836 7 H 3.304697 3.933498 4.022902 2.186908 2.656837 8 O 1.483997 2.044591 2.208856 1.357526 2.152420 9 O 1.483902 2.208621 2.044717 2.238343 3.247462 6 7 8 9 6 C 0.000000 7 H 1.072306 0.000000 8 O 2.238350 3.247496 0.000000 9 O 1.357533 2.152368 2.337549 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 1.198502 0.000062 0.000113 2 1 0 1.809281 0.092867 -0.910278 3 1 0 1.809381 -0.092639 0.910382 4 6 0 -0.975116 0.683963 0.083748 5 1 0 -1.827543 1.287510 0.326508 6 6 0 -0.975034 -0.684094 -0.083682 7 1 0 -1.827335 -1.287870 -0.326330 8 8 0 0.284034 1.166538 -0.072896 9 8 0 0.284230 -1.166470 0.072726 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6860439 8.3753031 4.4294791 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 117.1452660103 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001981 0.000007 -0.000078 Ang= 0.23 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) = -0.707357347226E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9954 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 -0.005105106 -0.007248549 -0.000018923 2 1 -0.003537225 -0.005289650 0.007776111 3 1 -0.003886560 -0.005056232 -0.007779165 4 6 -0.015085289 -0.023306425 0.035336593 5 1 0.010804191 0.003916909 -0.009930805 6 6 -0.017168100 -0.021798523 -0.035332018 7 1 0.000215239 0.011490155 0.009921343 8 8 0.005503264 0.031793360 -0.010105055 9 8 0.028259586 0.015498954 0.010131920 ------------------------------------------------------------------- Cartesian Forces: Max 0.035336593 RMS 0.016175360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020548770 RMS 0.008422783 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= -2.68D-02 DEPred=-2.65D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0281D+00 Trust test= 1.01D+00 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01393 0.01587 0.01687 0.07547 Eigenvalues --- 0.09575 0.10470 0.10820 0.13881 0.15996 Eigenvalues --- 0.22349 0.22708 0.27049 0.27666 0.31752 Eigenvalues --- 0.31777 0.34892 0.34922 0.39720 0.49631 Eigenvalues --- 0.63489 RFO step: Lambda=-1.29363441D-02 EMin= 5.47750646D-03 Quartic linear search produced a step of 0.35279. Iteration 1 RMS(Cart)= 0.06970601 RMS(Int)= 0.00587234 Iteration 2 RMS(Cart)= 0.00459952 RMS(Int)= 0.00363009 Iteration 3 RMS(Cart)= 0.00002517 RMS(Int)= 0.00363004 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00363004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 -0.00322 -0.01197 -0.00360 -0.01557 2.06354 R2 2.07900 -0.00321 -0.01197 -0.00356 -0.01553 2.06347 R3 2.80435 -0.01078 -0.04229 -0.01980 -0.06105 2.74329 R4 2.80417 -0.01075 -0.04225 -0.01966 -0.06087 2.74330 R5 2.02636 -0.00271 -0.01116 -0.00164 -0.01280 2.01355 R6 2.60454 -0.01118 -0.06234 0.00957 -0.05445 2.55009 R7 2.56535 0.02054 -0.00121 0.05219 0.05071 2.61606 R8 2.02637 -0.00272 -0.01117 -0.00165 -0.01282 2.01355 R9 2.56537 0.02055 -0.00120 0.05218 0.05072 2.61608 A1 1.96438 0.00601 0.02282 0.02673 0.05044 2.01482 A2 1.80810 0.00128 0.00268 0.02775 0.03318 1.84127 A3 2.03626 -0.00879 -0.02017 -0.06181 -0.08244 1.95383 A4 2.03656 -0.00882 -0.02024 -0.06202 -0.08271 1.95385 A5 1.80841 0.00126 0.00260 0.02758 0.03292 1.84133 A6 1.81384 0.00813 0.00801 0.03369 0.04051 1.85435 A7 2.19720 0.01481 0.01814 0.07839 0.09765 2.29484 A8 2.16927 -0.01398 -0.02277 -0.09348 -0.11367 2.05560 A9 1.91641 -0.00087 0.00452 0.01335 0.01134 1.92775 A10 2.19732 0.01480 0.01812 0.07834 0.09758 2.29490 A11 1.91640 -0.00087 0.00455 0.01334 0.01137 1.92776 A12 2.16916 -0.01397 -0.02278 -0.09343 -0.11363 2.05553 A13 1.86133 -0.00232 -0.00421 0.00104 -0.00765 1.85368 A14 1.86142 -0.00233 -0.00426 0.00098 -0.00775 1.85367 D1 2.23363 -0.00786 -0.02646 -0.09718 -0.12143 2.11220 D2 -1.88056 -0.00474 -0.00744 -0.08072 -0.08567 -1.96623 D3 0.09745 -0.00218 -0.00863 -0.05520 -0.06215 0.03531 D4 -1.88063 -0.00475 -0.00749 -0.08082 -0.08580 -1.96643 D5 2.23350 -0.00787 -0.02648 -0.09726 -0.12153 2.11197 D6 0.09686 -0.00216 -0.00854 -0.05499 -0.06184 0.03502 D7 0.38825 -0.00182 -0.00577 -0.03985 -0.03980 0.34845 D8 -2.77918 -0.00400 -0.01484 -0.11480 -0.12615 -2.90532 D9 -2.77912 -0.00401 -0.01489 -0.11480 -0.12620 -2.90531 D10 0.33664 -0.00619 -0.02396 -0.18976 -0.21254 0.12410 D11 2.85712 0.00201 0.00822 0.07394 0.09297 2.95009 D12 -0.25920 0.00365 0.01717 0.14439 0.16262 -0.09659 D13 -0.25881 0.00363 0.01710 0.14424 0.16241 -0.09640 D14 2.85746 0.00201 0.00821 0.07381 0.09282 2.95028 Item Value Threshold Converged? Maximum Force 0.020549 0.000450 NO RMS Force 0.008423 0.000300 NO Maximum Displacement 0.176832 0.001800 NO RMS Displacement 0.070792 0.001200 NO Predicted change in Energy=-1.307100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870822 -0.000268 0.000006 2 1 0 2.960828 -0.062752 0.019859 3 1 0 1.459231 1.010936 -0.019895 4 6 0 0.628067 -1.774111 -0.674371 5 1 0 0.076076 -2.345837 -1.384148 6 6 0 0.594002 -1.749735 0.674429 7 1 0 0.231375 -2.456826 1.384262 8 8 0 1.458784 -0.776617 -1.155375 9 8 0 1.269513 -0.641221 1.155432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091976 0.000000 3 H 1.091942 1.846396 0.000000 4 C 2.268424 2.975312 2.979205 0.000000 5 H 3.261701 3.937704 3.878432 1.065527 0.000000 6 C 2.268425 2.979302 2.975234 1.349450 2.204841 7 H 3.261691 3.878544 3.937596 2.204866 2.774983 8 O 1.451688 2.036398 2.117702 1.384359 2.103965 9 O 1.451690 2.117711 2.036421 2.245679 3.283211 6 7 8 9 6 C 0.000000 7 H 1.065523 0.000000 8 O 2.245660 3.283198 0.000000 9 O 1.384371 2.103928 2.322496 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 1.175392 0.000019 0.000051 2 1 0 1.758624 0.044675 -0.922043 3 1 0 1.758487 -0.044588 0.922194 4 6 0 -0.990371 0.674207 0.026218 5 1 0 -1.776511 1.374118 0.191922 6 6 0 -0.990355 -0.674225 -0.026195 7 1 0 -1.776442 -1.374201 -0.191838 8 8 0 0.304220 1.160708 -0.035423 9 8 0 0.304261 -1.160709 0.035338 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7869109 8.4706178 4.4528660 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 117.4779186990 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004033 0.000007 0.000029 Ang= 0.46 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) = -0.838014005181E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9945 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 0.003849952 0.005352492 -0.000000059 2 1 0.003514115 -0.000771013 0.004522954 3 1 -0.001873270 0.003087580 -0.004521311 4 6 -0.010170081 -0.007857131 0.005289313 5 1 0.005567434 -0.000539614 -0.006486009 6 6 -0.004143301 -0.012155303 -0.005279240 7 1 -0.002311197 0.005089830 0.006483502 8 8 -0.002496594 0.007674951 -0.013255247 9 8 0.008062942 0.000118208 0.013246098 ------------------------------------------------------------------- Cartesian Forces: Max 0.013255247 RMS 0.006452821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010905258 RMS 0.004592602 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-02 DEPred=-1.31D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-01 DXNew= 8.4853D-01 1.5937D+00 Trust test= 1.00D+00 RLast= 5.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01296 0.01633 0.01931 0.07455 Eigenvalues --- 0.07839 0.09981 0.11100 0.13029 0.15936 Eigenvalues --- 0.22504 0.23461 0.27690 0.28948 0.31753 Eigenvalues --- 0.32183 0.34910 0.34922 0.41941 0.49594 Eigenvalues --- 0.62082 RFO step: Lambda=-3.86265323D-03 EMin= 5.35712192D-03 Quartic linear search produced a step of 0.44788. Iteration 1 RMS(Cart)= 0.05194589 RMS(Int)= 0.00364299 Iteration 2 RMS(Cart)= 0.00364712 RMS(Int)= 0.00125362 Iteration 3 RMS(Cart)= 0.00001624 RMS(Int)= 0.00125354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 0.00363 -0.00697 0.01439 0.00741 2.07095 R2 2.06347 0.00365 -0.00696 0.01444 0.00748 2.07095 R3 2.74329 0.00799 -0.02735 0.03487 0.00806 2.75135 R4 2.74330 0.00799 -0.02726 0.03481 0.00808 2.75138 R5 2.01355 0.00173 -0.00573 0.00468 -0.00106 2.01249 R6 2.55009 0.00758 -0.02439 0.01257 -0.01249 2.53760 R7 2.61606 0.01091 0.02271 0.01252 0.03500 2.65106 R8 2.01355 0.00173 -0.00574 0.00469 -0.00106 2.01249 R9 2.61608 0.01090 0.02271 0.01251 0.03500 2.65108 A1 2.01482 0.00070 0.02259 0.00079 0.02445 2.03927 A2 1.84127 0.00325 0.01486 0.02968 0.04610 1.88738 A3 1.95383 -0.00387 -0.03692 -0.02636 -0.06318 1.89064 A4 1.95385 -0.00387 -0.03704 -0.02629 -0.06324 1.89061 A5 1.84133 0.00325 0.01475 0.02968 0.04599 1.88732 A6 1.85435 0.00024 0.01814 -0.01074 0.00670 1.86106 A7 2.29484 0.00747 0.04373 0.03890 0.08296 2.37781 A8 2.05560 -0.00699 -0.05091 -0.03246 -0.08307 1.97253 A9 1.92775 -0.00037 0.00508 0.00298 0.00429 1.93204 A10 2.29490 0.00747 0.04370 0.03888 0.08291 2.37781 A11 1.92776 -0.00038 0.00509 0.00297 0.00430 1.93206 A12 2.05553 -0.00699 -0.05089 -0.03242 -0.08302 1.97251 A13 1.85368 0.00034 -0.00343 0.00161 -0.00428 1.84940 A14 1.85367 0.00034 -0.00347 0.00164 -0.00429 1.84937 D1 2.11220 -0.00313 -0.05439 -0.01742 -0.07060 2.04159 D2 -1.96623 -0.00244 -0.03837 -0.01237 -0.04975 -2.01598 D3 0.03531 -0.00039 -0.02783 0.00348 -0.02363 0.01168 D4 -1.96643 -0.00244 -0.03843 -0.01226 -0.04970 -2.01613 D5 2.11197 -0.00313 -0.05443 -0.01727 -0.07051 2.04146 D6 0.03502 -0.00039 -0.02770 0.00355 -0.02342 0.01160 D7 0.34845 -0.00264 -0.01783 -0.19277 -0.21083 0.13761 D8 -2.90532 -0.00203 -0.05650 -0.08991 -0.14666 -3.05198 D9 -2.90531 -0.00203 -0.05652 -0.08989 -0.14666 -3.05198 D10 0.12410 -0.00141 -0.09519 0.01297 -0.08249 0.04161 D11 2.95009 0.00251 0.04164 0.08200 0.12298 3.07307 D12 -0.09659 0.00101 0.07283 -0.00986 0.06413 -0.03246 D13 -0.09640 0.00101 0.07274 -0.00990 0.06399 -0.03241 D14 2.95028 0.00251 0.04157 0.08193 0.12284 3.07312 Item Value Threshold Converged? Maximum Force 0.010905 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.129281 0.001800 NO RMS Displacement 0.053453 0.001200 NO Predicted change in Energy=-3.788242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869405 -0.002297 -0.000003 2 1 0 2.962259 -0.078220 0.030003 3 1 0 1.444159 1.007288 -0.030022 4 6 0 0.606248 -1.781355 -0.671341 5 1 0 0.144489 -2.354578 -1.440982 6 6 0 0.594200 -1.772707 0.671415 7 1 0 0.201024 -2.394936 1.441084 8 8 0 1.396137 -0.733212 -1.166870 9 8 0 1.330778 -0.686414 1.166917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095899 0.000000 3 H 1.095900 1.867233 0.000000 4 C 2.282829 2.990542 2.981596 0.000000 5 H 3.253457 3.909659 3.870672 1.064966 0.000000 6 C 2.282828 2.981677 2.990454 1.342838 2.236747 7 H 3.253452 3.870755 3.909561 2.236746 2.882903 8 O 1.455953 2.077079 2.079440 1.402882 2.066541 9 O 1.455966 2.079472 2.077052 2.258989 3.315296 6 7 8 9 6 C 0.000000 7 H 1.064963 0.000000 8 O 2.258970 3.315275 0.000000 9 O 1.402890 2.066533 2.335171 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 1.178547 0.000053 0.000010 2 1 0 1.752504 -0.009317 -0.933521 3 1 0 1.752382 0.009459 0.933618 4 6 0 -1.003338 0.671342 0.007424 5 1 0 -1.738223 1.439847 0.066571 6 6 0 -1.003282 -0.671415 -0.007418 7 1 0 -1.738098 -1.439982 -0.066553 8 8 0 0.308692 1.167504 -0.014414 9 8 0 0.308791 -1.167489 0.014387 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7241323 8.3707205 4.4038779 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 117.1929452690 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003471 0.000000 -0.000012 Ang= 0.40 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) = -0.877031899842E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 0.001798021 0.002521550 0.000005843 2 1 0.001192354 0.000542228 -0.000118775 3 1 0.000130440 0.001307576 0.000117809 4 6 -0.000712440 0.000582446 -0.003010937 5 1 0.000795659 -0.001897468 -0.001805698 6 6 0.000783147 -0.000483982 0.003017122 7 1 -0.002053642 0.000137946 0.001806389 8 8 -0.002210155 -0.000463655 -0.000787761 9 8 0.000276617 -0.002246640 0.000776008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017122 RMS 0.001482799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346678 RMS 0.001314012 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.90D-03 DEPred=-3.79D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 1.4270D+00 1.3147D+00 Trust test= 1.03D+00 RLast= 4.38D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.01203 0.01553 0.01782 0.07471 Eigenvalues --- 0.08734 0.10066 0.11132 0.13003 0.15989 Eigenvalues --- 0.22517 0.23628 0.27695 0.28824 0.31753 Eigenvalues --- 0.32101 0.34922 0.34946 0.41909 0.49623 Eigenvalues --- 0.59257 RFO step: Lambda=-4.46732177D-04 EMin= 5.38105271D-03 Quartic linear search produced a step of 0.17548. Iteration 1 RMS(Cart)= 0.02568077 RMS(Int)= 0.00054210 Iteration 2 RMS(Cart)= 0.00050605 RMS(Int)= 0.00028895 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07095 0.00115 0.00130 0.00220 0.00350 2.07445 R2 2.07095 0.00115 0.00131 0.00220 0.00351 2.07447 R3 2.75135 0.00260 0.00141 0.00558 0.00710 2.75845 R4 2.75138 0.00259 0.00142 0.00555 0.00707 2.75845 R5 2.01249 0.00198 -0.00019 0.00560 0.00542 2.01791 R6 2.53760 0.00435 -0.00219 0.00885 0.00653 2.54413 R7 2.65106 0.00077 0.00614 -0.00488 0.00122 2.65228 R8 2.01249 0.00198 -0.00019 0.00561 0.00542 2.01791 R9 2.65108 0.00076 0.00614 -0.00489 0.00121 2.65229 A1 2.03927 -0.00065 0.00429 -0.00698 -0.00257 2.03670 A2 1.88738 0.00033 0.00809 -0.00471 0.00345 1.89083 A3 1.89064 0.00081 -0.01109 0.01310 0.00213 1.89277 A4 1.89061 0.00081 -0.01110 0.01316 0.00217 1.89279 A5 1.88732 0.00033 0.00807 -0.00463 0.00350 1.89083 A6 1.86106 -0.00179 0.00118 -0.01065 -0.00960 1.85145 A7 2.37781 0.00091 0.01456 -0.00650 0.00818 2.38598 A8 1.97253 -0.00019 -0.01458 0.00893 -0.00556 1.96697 A9 1.93204 -0.00072 0.00075 -0.00231 -0.00218 1.92986 A10 2.37781 0.00091 0.01455 -0.00649 0.00818 2.38599 A11 1.93206 -0.00073 0.00075 -0.00233 -0.00220 1.92986 A12 1.97251 -0.00019 -0.01457 0.00894 -0.00554 1.96697 A13 1.84940 0.00164 -0.00075 0.00850 0.00734 1.85674 A14 1.84937 0.00164 -0.00075 0.00853 0.00737 1.85674 D1 2.04159 -0.00008 -0.01239 -0.00447 -0.01689 2.02471 D2 -2.01598 -0.00013 -0.00873 -0.00755 -0.01632 -2.03230 D3 0.01168 -0.00026 -0.00415 -0.01192 -0.01613 -0.00445 D4 -2.01613 -0.00013 -0.00872 -0.00737 -0.01614 -2.03227 D5 2.04146 -0.00008 -0.01237 -0.00431 -0.01671 2.02475 D6 0.01160 -0.00027 -0.00411 -0.01186 -0.01603 -0.00443 D7 0.13761 -0.00094 -0.03700 -0.05088 -0.08829 0.04933 D8 -3.05198 -0.00099 -0.02574 -0.04685 -0.07281 -3.12479 D9 -3.05198 -0.00099 -0.02574 -0.04689 -0.07285 -3.12482 D10 0.04161 -0.00104 -0.01448 -0.04286 -0.05737 -0.01576 D11 3.07307 0.00078 0.02158 0.03593 0.05666 3.12973 D12 -0.03246 0.00078 0.01125 0.03331 0.04479 0.01234 D13 -0.03241 0.00079 0.01123 0.03327 0.04473 0.01232 D14 3.07312 0.00079 0.02156 0.03592 0.05663 3.12974 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.063523 0.001800 NO RMS Displacement 0.025684 0.001200 NO Predicted change in Energy=-3.208477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872283 0.001766 -0.000002 2 1 0 2.967459 -0.073218 0.005414 3 1 0 1.447299 1.013910 -0.005429 4 6 0 0.606216 -1.787231 -0.673021 5 1 0 0.175846 -2.379424 -1.450425 6 6 0 0.588667 -1.774652 0.673101 7 1 0 0.167409 -2.373324 1.450533 8 8 0 1.368542 -0.717007 -1.166346 9 8 0 1.354977 -0.707251 1.166376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097753 0.000000 3 H 1.097760 1.868917 0.000000 4 C 2.292682 2.995594 2.999915 0.000000 5 H 3.263693 3.902711 3.901195 1.067833 0.000000 6 C 2.292684 2.999889 2.995618 1.346295 2.246226 7 H 3.263694 3.901172 3.902730 2.246228 2.900976 8 O 1.459708 2.084231 2.085666 1.403528 2.065637 9 O 1.459708 2.085649 2.084238 2.260616 3.321770 6 7 8 9 6 C 0.000000 7 H 1.067833 0.000000 8 O 2.260616 3.321772 0.000000 9 O 1.403530 2.065638 2.332782 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 1.185192 0.000004 -0.000003 2 1 0 1.761247 0.002394 -0.934463 3 1 0 1.761278 -0.002392 0.934447 4 6 0 -1.006445 0.673125 -0.005169 5 1 0 -1.738471 1.450466 0.006931 6 6 0 -1.006442 -0.673131 0.005165 7 1 0 -1.738462 -1.450477 -0.006918 8 8 0 0.307532 1.166391 0.001403 9 8 0 0.307540 -1.166389 -0.001397 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6689943 8.3676087 4.3880134 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 117.0774896499 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000637 -0.000004 0.000019 Ang= -0.07 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) = -0.879989604452E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000904190 -0.001261707 0.000000946 2 1 -0.000242776 0.000140974 0.000157625 3 1 0.000212361 -0.000188309 -0.000158626 4 6 -0.001019343 0.001831594 0.001200969 5 1 0.000340707 -0.000422540 -0.000137480 6 6 0.002062300 -0.000370589 -0.001200492 7 1 -0.000509218 0.000185418 0.000137219 8 8 0.000276527 -0.000132671 0.000305164 9 8 -0.000216367 0.000217829 -0.000305325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062300 RMS 0.000752460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027172 RMS 0.000387806 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.96D-04 DEPred=-3.21D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.2111D+00 5.5644D-01 Trust test= 9.22D-01 RLast= 1.85D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00921 0.01545 0.02249 0.07524 Eigenvalues --- 0.08759 0.10128 0.11064 0.13040 0.15995 Eigenvalues --- 0.22524 0.24502 0.27693 0.28954 0.31753 Eigenvalues --- 0.32153 0.34674 0.34922 0.42063 0.49618 Eigenvalues --- 0.62189 RFO step: Lambda=-6.67788809D-05 EMin= 5.41153258D-03 Quartic linear search produced a step of -0.04671. Iteration 1 RMS(Cart)= 0.00384143 RMS(Int)= 0.00008245 Iteration 2 RMS(Cart)= 0.00005139 RMS(Int)= 0.00006654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07445 -0.00025 -0.00016 -0.00033 -0.00049 2.07396 R2 2.07447 -0.00026 -0.00016 -0.00034 -0.00050 2.07397 R3 2.75845 -0.00077 -0.00033 -0.00174 -0.00210 2.75634 R4 2.75845 -0.00077 -0.00033 -0.00174 -0.00210 2.75635 R5 2.01791 0.00020 -0.00025 0.00143 0.00118 2.01909 R6 2.54413 -0.00103 -0.00031 -0.00111 -0.00137 2.54275 R7 2.65228 -0.00069 -0.00006 -0.00003 -0.00008 2.65221 R8 2.01791 0.00020 -0.00025 0.00144 0.00118 2.01909 R9 2.65229 -0.00069 -0.00006 -0.00004 -0.00008 2.65221 A1 2.03670 -0.00012 0.00012 -0.00178 -0.00166 2.03504 A2 1.89083 0.00011 -0.00016 0.00195 0.00180 1.89262 A3 1.89277 -0.00028 -0.00010 -0.00178 -0.00187 1.89090 A4 1.89279 -0.00029 -0.00010 -0.00180 -0.00189 1.89089 A5 1.89083 0.00011 -0.00016 0.00195 0.00180 1.89262 A6 1.85145 0.00053 0.00045 0.00180 0.00221 1.85367 A7 2.38598 -0.00011 -0.00038 0.00258 0.00201 2.38799 A8 1.96697 -0.00011 0.00026 -0.00209 -0.00202 1.96495 A9 1.92986 0.00023 0.00010 0.00034 0.00038 1.93025 A10 2.38599 -0.00011 -0.00038 0.00257 0.00200 2.38799 A11 1.92986 0.00023 0.00010 0.00034 0.00038 1.93024 A12 1.96697 -0.00011 0.00026 -0.00209 -0.00202 1.96495 A13 1.85674 -0.00050 -0.00034 -0.00112 -0.00143 1.85531 A14 1.85674 -0.00050 -0.00034 -0.00111 -0.00143 1.85531 D1 2.02471 0.00013 0.00079 0.00424 0.00502 2.02973 D2 -2.03230 -0.00013 0.00076 0.00212 0.00288 -2.02942 D3 -0.00445 0.00014 0.00075 0.00443 0.00518 0.00074 D4 -2.03227 -0.00013 0.00075 0.00209 0.00284 -2.02943 D5 2.02475 0.00013 0.00078 0.00419 0.00497 2.02972 D6 -0.00443 0.00014 0.00075 0.00441 0.00515 0.00073 D7 0.04933 -0.00063 0.00412 -0.05669 -0.05259 -0.00326 D8 -3.12479 -0.00007 0.00340 -0.02053 -0.01715 3.14125 D9 -3.12482 -0.00007 0.00340 -0.02047 -0.01708 3.14128 D10 -0.01576 0.00048 0.00268 0.01569 0.01836 0.00260 D11 3.12973 0.00003 -0.00265 0.01471 0.01201 -3.14145 D12 0.01234 -0.00038 -0.00209 -0.01229 -0.01437 -0.00204 D13 0.01232 -0.00038 -0.00209 -0.01228 -0.01436 -0.00203 D14 3.12974 0.00003 -0.00264 0.01468 0.01198 -3.14146 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.011943 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-3.443554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871279 0.000353 0.000000 2 1 0 2.966250 -0.073685 0.007077 3 1 0 1.447234 1.012595 -0.007099 4 6 0 0.600358 -1.782533 -0.672735 5 1 0 0.179165 -2.380169 -1.451857 6 6 0 0.594987 -1.778664 0.672817 7 1 0 0.165634 -2.370431 1.451965 8 8 0 1.367942 -0.716298 -1.166431 9 8 0 1.355849 -0.707599 1.166464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097494 0.000000 3 H 1.097496 1.867515 0.000000 4 C 2.290523 2.996623 2.995499 0.000000 5 H 3.261598 3.900794 3.899509 1.068458 0.000000 6 C 2.290526 2.995505 2.996622 1.345568 2.246988 7 H 3.261602 3.899512 3.900799 2.246988 2.903869 8 O 1.458595 2.084385 2.083125 1.403488 2.064734 9 O 1.458597 2.083127 2.084388 2.260288 3.322300 6 7 8 9 6 C 0.000000 7 H 1.068458 0.000000 8 O 2.260291 3.322303 0.000000 9 O 1.403488 2.064735 2.332943 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 1.183495 -0.000017 0.000000 2 1 0 1.760205 -0.001554 -0.933754 3 1 0 1.760201 0.001503 0.933759 4 6 0 -1.005983 0.672798 0.000699 5 1 0 -1.737084 1.451961 0.000303 6 6 0 -1.006005 -0.672769 -0.000694 7 1 0 -1.737131 -1.451908 -0.000318 8 8 0 0.307816 1.166467 -0.000504 9 8 0 0.307779 -1.166476 0.000501 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6816871 8.3675967 4.3909998 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 117.0980190723 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 0.000001 0.000009 Ang= 0.03 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) = -0.880292424450E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000107762 -0.000149537 0.000000595 2 1 0.000014117 0.000116098 -0.000095891 3 1 0.000105600 0.000050303 0.000096174 4 6 0.000398186 0.000186627 0.000018445 5 1 -0.000077337 -0.000058487 0.000176716 6 6 0.000049643 0.000437078 -0.000019130 7 1 -0.000031035 -0.000091430 -0.000176821 8 8 -0.000187248 -0.000237686 0.000099900 9 8 -0.000164165 -0.000252966 -0.000099988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437078 RMS 0.000166785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310845 RMS 0.000124187 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.03D-05 DEPred=-3.44D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 2.2111D+00 2.0268D-01 Trust test= 8.79D-01 RLast= 6.76D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00540 0.00935 0.01542 0.02374 0.07504 Eigenvalues --- 0.09216 0.10217 0.11083 0.13050 0.16000 Eigenvalues --- 0.22524 0.24430 0.27694 0.29110 0.31753 Eigenvalues --- 0.32203 0.34661 0.34922 0.42065 0.49618 Eigenvalues --- 0.61080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.33737989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89857 0.10143 Iteration 1 RMS(Cart)= 0.00127670 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07396 0.00001 0.00005 0.00000 0.00005 2.07401 R2 2.07397 0.00000 0.00005 0.00000 0.00005 2.07401 R3 2.75634 0.00001 0.00021 0.00012 0.00033 2.75668 R4 2.75635 0.00001 0.00021 0.00011 0.00033 2.75668 R5 2.01909 -0.00007 -0.00012 0.00002 -0.00010 2.01899 R6 2.54275 -0.00030 0.00014 -0.00054 -0.00040 2.54235 R7 2.65221 -0.00031 0.00001 -0.00093 -0.00092 2.65129 R8 2.01909 -0.00007 -0.00012 0.00002 -0.00010 2.01899 R9 2.65221 -0.00031 0.00001 -0.00093 -0.00092 2.65129 A1 2.03504 -0.00012 0.00017 -0.00161 -0.00144 2.03360 A2 1.89262 -0.00005 -0.00018 -0.00044 -0.00062 1.89200 A3 1.89090 0.00014 0.00019 0.00122 0.00141 1.89230 A4 1.89089 0.00014 0.00019 0.00122 0.00141 1.89230 A5 1.89262 -0.00005 -0.00018 -0.00044 -0.00062 1.89200 A6 1.85367 -0.00006 -0.00022 0.00020 -0.00002 1.85365 A7 2.38799 -0.00023 -0.00020 -0.00187 -0.00205 2.38594 A8 1.96495 0.00015 0.00021 0.00152 0.00174 1.96669 A9 1.93025 0.00009 -0.00004 0.00034 0.00031 1.93056 A10 2.38799 -0.00024 -0.00020 -0.00187 -0.00205 2.38594 A11 1.93024 0.00009 -0.00004 0.00035 0.00031 1.93056 A12 1.96495 0.00015 0.00020 0.00152 0.00174 1.96669 A13 1.85531 -0.00006 0.00015 -0.00044 -0.00030 1.85501 A14 1.85531 -0.00006 0.00014 -0.00045 -0.00030 1.85501 D1 2.02973 0.00008 -0.00051 0.00107 0.00056 2.03029 D2 -2.02942 -0.00001 -0.00029 -0.00042 -0.00071 -2.03013 D3 0.00074 -0.00003 -0.00053 -0.00023 -0.00076 -0.00002 D4 -2.02943 -0.00001 -0.00029 -0.00040 -0.00069 -2.03012 D5 2.02972 0.00008 -0.00050 0.00109 0.00058 2.03030 D6 0.00073 -0.00003 -0.00052 -0.00021 -0.00074 -0.00001 D7 -0.00326 0.00007 0.00533 -0.00228 0.00305 -0.00021 D8 3.14125 -0.00002 0.00174 -0.00151 0.00023 3.14147 D9 3.14128 -0.00002 0.00173 -0.00156 0.00017 3.14145 D10 0.00260 -0.00010 -0.00186 -0.00079 -0.00266 -0.00005 D11 -3.14145 0.00002 -0.00122 0.00117 -0.00005 -3.14150 D12 -0.00204 0.00008 0.00146 0.00063 0.00209 0.00005 D13 -0.00203 0.00008 0.00146 0.00062 0.00207 0.00004 D14 -3.14146 0.00002 -0.00122 0.00119 -0.00002 -3.14149 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.003122 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-1.907308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871277 0.000354 0.000000 2 1 0 2.966337 -0.072904 0.005565 3 1 0 1.447948 1.012932 -0.005584 4 6 0 0.601360 -1.782642 -0.672625 5 1 0 0.179150 -2.381472 -1.450205 6 6 0 0.594576 -1.777761 0.672705 7 1 0 0.164399 -2.370858 1.450313 8 8 0 1.367679 -0.716253 -1.166565 9 8 0 1.355973 -0.707829 1.166597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097521 0.000000 3 H 1.097521 1.866727 0.000000 4 C 2.290020 2.996041 2.996146 0.000000 5 H 3.261823 3.900919 3.901123 1.068406 0.000000 6 C 2.290020 2.996141 2.996045 1.345355 2.245839 7 H 3.261823 3.901121 3.900919 2.245839 2.900575 8 O 1.458770 2.084105 2.084322 1.403000 2.065432 9 O 1.458770 2.084322 2.084103 2.259956 3.321694 6 7 8 9 6 C 0.000000 7 H 1.068406 0.000000 8 O 2.259956 3.321694 0.000000 9 O 1.403000 2.065432 2.333206 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 1.183407 0.000003 -0.000001 2 1 0 1.760800 0.000226 -0.933366 3 1 0 1.760806 -0.000218 0.933360 4 6 0 -1.005589 0.672675 -0.000002 5 1 0 -1.738267 1.450282 -0.000074 6 6 0 -1.005585 -0.672680 -0.000001 7 1 0 -1.738258 -1.450292 0.000084 8 8 0 0.307591 1.166604 0.000036 9 8 0 0.307598 -1.166602 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839694 8.3682536 4.3916501 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 117.1024337688 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000000 -0.000009 Ang= -0.01 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) = -0.880312754265E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-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 -0.000053318 -0.000074347 -0.000000044 2 1 -0.000016925 0.000020843 0.000014379 3 1 0.000025232 -0.000009298 -0.000014542 4 6 0.000028863 0.000039759 -0.000214087 5 1 -0.000013855 -0.000014481 0.000035531 6 6 0.000027412 0.000040789 0.000214169 7 1 -0.000008730 -0.000018257 -0.000035500 8 8 -0.000000824 0.000012298 0.000050154 9 8 0.000012146 0.000002695 -0.000050060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214169 RMS 0.000065384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142024 RMS 0.000032201 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.03D-06 DEPred=-1.91D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-03 DXNew= 2.2111D+00 2.1560D-02 Trust test= 1.07D+00 RLast= 7.19D-03 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00540 0.00949 0.01544 0.02396 0.07500 Eigenvalues --- 0.07748 0.10241 0.11085 0.12883 0.16000 Eigenvalues --- 0.22523 0.24344 0.27694 0.30094 0.31753 Eigenvalues --- 0.33225 0.34737 0.34922 0.42139 0.49619 Eigenvalues --- 0.62593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.19871479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07864 -0.07455 -0.00409 Iteration 1 RMS(Cart)= 0.00019978 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 -0.00002 0.00000 -0.00007 -0.00007 2.07395 R2 2.07401 -0.00002 0.00000 -0.00007 -0.00007 2.07395 R3 2.75668 -0.00003 0.00002 -0.00015 -0.00014 2.75654 R4 2.75668 -0.00003 0.00002 -0.00015 -0.00014 2.75654 R5 2.01899 -0.00001 0.00000 -0.00004 -0.00004 2.01895 R6 2.54235 0.00014 -0.00004 0.00048 0.00044 2.54279 R7 2.65129 -0.00004 -0.00007 -0.00014 -0.00021 2.65108 R8 2.01899 -0.00001 0.00000 -0.00004 -0.00004 2.01895 R9 2.65129 -0.00004 -0.00007 -0.00014 -0.00021 2.65108 A1 2.03360 -0.00002 -0.00012 -0.00023 -0.00035 2.03325 A2 1.89200 0.00001 -0.00004 0.00009 0.00004 1.89205 A3 1.89230 -0.00002 0.00010 -0.00004 0.00006 1.89236 A4 1.89230 -0.00002 0.00010 -0.00004 0.00006 1.89236 A5 1.89200 0.00001 -0.00004 0.00009 0.00005 1.89205 A6 1.85365 0.00005 0.00001 0.00018 0.00018 1.85383 A7 2.38594 -0.00003 -0.00015 -0.00034 -0.00050 2.38544 A8 1.96669 0.00005 0.00013 0.00041 0.00054 1.96723 A9 1.93056 -0.00002 0.00003 -0.00007 -0.00004 1.93052 A10 2.38594 -0.00003 -0.00015 -0.00034 -0.00050 2.38544 A11 1.93056 -0.00002 0.00003 -0.00007 -0.00004 1.93051 A12 1.96669 0.00005 0.00013 0.00041 0.00054 1.96723 A13 1.85501 0.00000 -0.00003 -0.00002 -0.00005 1.85496 A14 1.85501 0.00000 -0.00003 -0.00002 -0.00005 1.85496 D1 2.03029 0.00001 0.00006 0.00017 0.00023 2.03052 D2 -2.03013 -0.00002 -0.00004 -0.00009 -0.00013 -2.03027 D3 -0.00002 0.00000 -0.00004 0.00008 0.00004 0.00002 D4 -2.03012 -0.00002 -0.00004 -0.00011 -0.00016 -2.03028 D5 2.03030 0.00001 0.00007 0.00014 0.00021 2.03051 D6 -0.00001 0.00000 -0.00004 0.00005 0.00002 0.00001 D7 -0.00021 0.00000 0.00002 0.00031 0.00034 0.00013 D8 3.14147 0.00000 -0.00005 0.00025 0.00020 -3.14152 D9 3.14145 0.00000 -0.00006 0.00031 0.00025 -3.14149 D10 -0.00005 0.00001 -0.00013 0.00024 0.00011 0.00005 D11 -3.14150 0.00000 0.00005 -0.00020 -0.00016 3.14153 D12 0.00005 0.00000 0.00011 -0.00020 -0.00009 -0.00005 D13 0.00004 0.00000 0.00010 -0.00018 -0.00008 -0.00004 D14 -3.14149 0.00000 0.00005 -0.00023 -0.00018 3.14152 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.011453D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3454 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.403 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R9 R(6,9) 1.403 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5166 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.4038 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4209 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4209 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.4037 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2062 -DE/DX = 0.0 ! ! A7 A(5,4,6) 136.7042 -DE/DX = 0.0 ! ! A8 A(5,4,8) 112.6831 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.6127 -DE/DX = 0.0 ! ! A10 A(4,6,7) 136.7042 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.6127 -DE/DX = 0.0 ! ! A12 A(7,6,9) 112.6831 -DE/DX = 0.0 ! ! A13 A(1,8,4) 106.2842 -DE/DX = 0.0 ! ! A14 A(1,9,6) 106.2842 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 116.327 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -116.3179 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -0.0012 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -116.3173 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 116.3277 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0121 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -180.0069 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -180.0083 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) -0.0031 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 180.0055 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) 0.0027 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.0022 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) 180.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871277 0.000354 0.000000 2 1 0 2.966337 -0.072904 0.005565 3 1 0 1.447948 1.012932 -0.005584 4 6 0 0.601360 -1.782642 -0.672625 5 1 0 0.179150 -2.381472 -1.450205 6 6 0 0.594576 -1.777761 0.672705 7 1 0 0.164399 -2.370858 1.450313 8 8 0 1.367679 -0.716253 -1.166565 9 8 0 1.355973 -0.707829 1.166597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097521 0.000000 3 H 1.097521 1.866727 0.000000 4 C 2.290020 2.996041 2.996146 0.000000 5 H 3.261823 3.900919 3.901123 1.068406 0.000000 6 C 2.290020 2.996141 2.996045 1.345355 2.245839 7 H 3.261823 3.901121 3.900919 2.245839 2.900575 8 O 1.458770 2.084105 2.084322 1.403000 2.065432 9 O 1.458770 2.084322 2.084103 2.259956 3.321694 6 7 8 9 6 C 0.000000 7 H 1.068406 0.000000 8 O 2.259956 3.321694 0.000000 9 O 1.403000 2.065432 2.333206 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 1.183407 0.000003 -0.000001 2 1 0 1.760800 0.000226 -0.933366 3 1 0 1.760806 -0.000218 0.933360 4 6 0 -1.005589 0.672675 -0.000002 5 1 0 -1.738267 1.450282 -0.000074 6 6 0 -1.005585 -0.672680 -0.000001 7 1 0 -1.738258 -1.450292 0.000084 8 8 0 0.307591 1.166604 0.000036 9 8 0 0.307598 -1.166602 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839694 8.3682536 4.3916501 ********************************************************************** 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 -- -1.18418 -1.07424 -0.98206 -0.88865 -0.81683 Alpha occ. eigenvalues -- -0.66271 -0.63578 -0.58502 -0.58043 -0.51000 Alpha occ. eigenvalues -- -0.49663 -0.47089 -0.46536 -0.32465 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06921 0.09751 0.14993 Alpha virt. eigenvalues -- 0.16279 0.17397 0.18074 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18418 -1.07424 -0.98206 -0.88865 -0.81683 1 1 C 1S 0.32597 0.00000 -0.42036 0.48818 0.00000 2 1PX -0.19673 0.00000 -0.02613 0.12654 0.00000 3 1PY 0.00000 0.24415 0.00000 0.00000 0.29840 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.09983 0.00002 -0.19031 0.25366 0.00004 6 3 H 1S 0.09983 -0.00002 -0.19031 0.25366 -0.00004 7 4 C 1S 0.30243 0.15637 0.46788 0.20689 -0.35749 8 1PX 0.18263 0.14618 -0.06722 -0.16006 0.01305 9 1PY -0.07675 0.11881 -0.13148 -0.21935 -0.26201 10 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 5 H 1S 0.06465 0.06348 0.19135 0.07309 -0.27379 12 6 C 1S 0.30243 -0.15637 0.46788 0.20688 0.35749 13 1PX 0.18263 -0.14618 -0.06722 -0.16006 -0.01305 14 1PY 0.07675 0.11881 0.13148 0.21935 -0.26201 15 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 16 7 H 1S 0.06465 -0.06348 0.19135 0.07309 0.27379 17 8 O 1S 0.48034 0.62727 -0.15212 -0.36155 0.13940 18 1PX -0.07055 -0.06798 -0.26698 0.16038 0.40033 19 1PY -0.21670 -0.09022 0.05775 -0.17370 -0.06484 20 1PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 21 9 O 1S 0.48034 -0.62727 -0.15212 -0.36155 -0.13940 22 1PX -0.07056 0.06798 -0.26698 0.16038 -0.40033 23 1PY 0.21670 -0.09022 -0.05775 0.17371 -0.06484 24 1PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63578 -0.58502 -0.58043 -0.51000 1 1 C 1S 0.12192 0.00000 -0.15399 0.00000 0.07258 2 1PX 0.32923 0.00000 -0.33025 0.00000 -0.40843 3 1PY 0.00000 -0.00014 0.00000 0.37335 0.00000 4 1PZ 0.00000 0.59814 0.00000 0.00017 0.00000 5 2 H 1S 0.18069 -0.32922 -0.20735 -0.00005 -0.12913 6 3 H 1S 0.18070 0.32921 -0.20735 0.00005 -0.12913 7 4 C 1S 0.10195 -0.00006 0.01676 0.19198 -0.04038 8 1PX -0.26824 0.00007 -0.32710 -0.33119 -0.09707 9 1PY 0.29019 -0.00005 -0.22284 0.13389 0.42761 10 1PZ -0.00001 0.21985 -0.00001 0.00005 -0.00002 11 5 H 1S 0.30211 -0.00010 0.04851 0.33246 0.26279 12 6 C 1S 0.10195 0.00006 0.01676 -0.19198 -0.04038 13 1PX -0.26823 -0.00008 -0.32709 0.33119 -0.09706 14 1PY -0.29020 -0.00004 0.22284 0.13389 -0.42761 15 1PZ 0.00002 0.21985 0.00000 0.00005 0.00003 16 7 H 1S 0.30211 0.00009 0.04850 -0.33246 0.26279 17 8 O 1S 0.18838 0.00005 0.17716 -0.08007 -0.13997 18 1PX 0.04349 -0.00007 0.44634 0.36634 -0.00716 19 1PY 0.33244 0.00002 0.02707 -0.12121 -0.33864 20 1PZ 0.00000 0.40546 0.00002 0.00014 -0.00004 21 9 O 1S 0.18838 -0.00005 0.17716 0.08007 -0.13998 22 1PX 0.04349 0.00008 0.44634 -0.36634 -0.00716 23 1PY -0.33244 0.00003 -0.02707 -0.12121 0.33865 24 1PZ 0.00001 0.40546 -0.00003 0.00014 0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49663 -0.47089 -0.46536 -0.32465 0.02396 1 1 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 2 1PX 0.00000 0.00000 0.00000 0.00000 -0.00003 3 1PY -0.23906 -0.00002 0.00000 0.00001 0.00000 4 1PZ 0.00005 -0.41907 0.00000 -0.13226 0.00000 5 2 H 1S -0.00006 0.30742 0.00000 0.16669 0.00001 6 3 H 1S 0.00006 -0.30742 0.00000 -0.16669 0.00001 7 4 C 1S -0.07713 -0.00001 0.00000 -0.00001 0.00000 8 1PX -0.19897 -0.00004 0.00001 0.00003 -0.00005 9 1PY 0.03521 0.00001 -0.00004 -0.00001 0.00001 10 1PZ -0.00010 0.47718 -0.20227 -0.47317 0.67756 11 5 H 1S 0.08376 0.00000 -0.00002 0.00000 -0.00002 12 6 C 1S 0.07713 0.00000 0.00000 0.00001 0.00001 13 1PX 0.19897 0.00004 0.00001 -0.00003 -0.00005 14 1PY 0.03521 0.00002 0.00004 -0.00001 -0.00002 15 1PZ -0.00011 0.47717 0.20227 -0.47317 -0.67756 16 7 H 1S -0.08376 0.00000 -0.00002 0.00000 -0.00003 17 8 O 1S 0.19795 0.00002 0.00001 0.00000 0.00000 18 1PX 0.13531 -0.00001 0.00002 -0.00003 -0.00002 19 1PY 0.60012 0.00014 0.00004 0.00001 0.00000 20 1PZ -0.00005 0.29998 -0.67756 0.48947 -0.20227 21 9 O 1S -0.19795 -0.00002 0.00001 0.00000 0.00000 22 1PX -0.13531 0.00001 0.00002 0.00003 -0.00002 23 1PY 0.60011 0.00014 -0.00003 0.00001 0.00000 24 1PZ -0.00006 0.29997 0.67756 0.48947 0.20227 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06921 0.09751 0.14993 0.16279 1 1 C 1S 0.00000 -0.31420 -0.27132 0.00000 0.00000 2 1PX 0.00000 0.45157 0.45188 0.00000 0.00000 3 1PY 0.66798 0.00000 0.00000 0.43610 -0.12311 4 1PZ 0.00016 0.00000 0.00000 0.00019 -0.00008 5 2 H 1S 0.00004 0.08637 -0.06825 0.00011 -0.00005 6 3 H 1S -0.00004 0.08637 -0.06825 -0.00011 0.00005 7 4 C 1S 0.10331 -0.14858 0.12599 -0.32199 -0.43240 8 1PX 0.28661 -0.30161 0.35534 -0.33632 0.20745 9 1PY 0.16565 -0.09386 0.10679 -0.05589 0.45044 10 1PZ 0.00001 -0.00002 0.00004 0.00000 0.00001 11 5 H 1S -0.12354 0.00931 0.13968 0.09864 0.21169 12 6 C 1S -0.10331 -0.14858 0.12599 0.32199 0.43240 13 1PX -0.28661 -0.30161 0.35534 0.33632 -0.20745 14 1PY 0.16565 0.09386 -0.10678 -0.05588 0.45044 15 1PZ 0.00000 0.00001 -0.00004 0.00000 0.00001 16 7 H 1S 0.12354 0.00931 0.13968 -0.09864 -0.21169 17 8 O 1S -0.19787 0.16540 -0.02492 0.03023 -0.02510 18 1PX -0.02154 -0.15105 0.40131 -0.41749 0.08853 19 1PY 0.31900 -0.41122 -0.14737 0.00764 -0.07897 20 1PZ -0.00002 -0.00001 -0.00001 -0.00003 0.00001 21 9 O 1S 0.19787 0.16540 -0.02492 -0.03023 0.02510 22 1PX 0.02154 -0.15105 0.40131 0.41749 -0.08853 23 1PY 0.31900 0.41122 0.14737 0.00764 -0.07897 24 1PZ -0.00002 0.00001 0.00001 -0.00003 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17397 0.18074 0.19874 0.20036 1 1 C 1S -0.50716 0.00000 0.00000 0.07303 2 1PX -0.38857 0.00000 0.00000 -0.03508 3 1PY 0.00000 -0.00026 0.05723 0.00000 4 1PZ 0.00000 0.67017 -0.00004 0.00000 5 2 H 1S 0.53326 0.51897 -0.00003 -0.02586 6 3 H 1S 0.53326 -0.51896 0.00003 -0.02587 7 4 C 1S -0.00073 0.00001 -0.06023 -0.31075 8 1PX 0.06049 0.00009 0.30149 0.16507 9 1PY 0.00453 0.00002 -0.40572 -0.30290 10 1PZ 0.00000 0.00878 0.00002 0.00003 11 5 H 1S 0.04311 0.00004 0.48339 0.51934 12 6 C 1S -0.00073 -0.00001 0.06022 -0.31075 13 1PX 0.06049 -0.00009 -0.30148 0.16508 14 1PY -0.00453 0.00002 -0.40572 0.30292 15 1PZ 0.00000 0.00878 0.00002 -0.00003 16 7 H 1S 0.04311 -0.00004 -0.48338 0.51936 17 8 O 1S -0.03114 0.00001 -0.02839 -0.00184 18 1PX 0.07019 0.00009 0.00119 -0.08983 19 1PY 0.00994 -0.00003 0.06905 0.05178 20 1PZ 0.00001 -0.07770 0.00000 -0.00001 21 9 O 1S -0.03114 -0.00001 0.02839 -0.00184 22 1PX 0.07019 -0.00009 -0.00119 -0.08983 23 1PY -0.00993 -0.00003 0.06905 -0.05178 24 1PZ -0.00001 -0.07770 0.00000 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.13995 0.87934 3 1PY 0.00000 0.00000 0.69038 4 1PZ 0.00000 0.00000 -0.00005 1.10176 5 2 H 1S 0.56192 0.39628 0.00010 -0.69559 0.86704 6 3 H 1S 0.56192 0.39628 -0.00010 0.69558 -0.05566 7 4 C 1S 0.01964 -0.00204 0.04324 0.00000 0.02757 8 1PX 0.04054 0.00986 -0.07300 -0.00002 0.04463 9 1PY 0.04780 -0.02947 -0.01521 -0.00001 0.01029 10 1PZ 0.00000 0.00001 0.00000 -0.01177 -0.00911 11 5 H 1S 0.04952 -0.06471 0.07580 0.00002 -0.00165 12 6 C 1S 0.01964 -0.00204 -0.04324 0.00000 0.02757 13 1PX 0.04054 0.00985 0.07300 0.00002 0.04462 14 1PY -0.04780 0.02947 -0.01521 -0.00001 -0.01029 15 1PZ 0.00000 -0.00001 0.00000 -0.01177 -0.00911 16 7 H 1S 0.04952 -0.06471 -0.07580 -0.00001 -0.00165 17 8 O 1S 0.05910 -0.15119 0.23505 0.00003 0.00114 18 1PX 0.20716 -0.17802 0.41457 0.00005 0.00137 19 1PY -0.33586 0.51593 -0.46018 -0.00007 0.04300 20 1PZ 0.00000 0.00002 0.00001 0.10414 0.08064 21 9 O 1S 0.05910 -0.15119 -0.23505 -0.00003 0.00115 22 1PX 0.20715 -0.17801 -0.41457 -0.00005 0.00136 23 1PY 0.33586 -0.51593 -0.46019 -0.00007 -0.04300 24 1PZ -0.00001 -0.00002 0.00001 0.10414 0.08066 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.02757 1.12107 8 1PX 0.04462 -0.13657 0.84534 9 1PY 0.01029 0.02741 -0.10785 0.97989 10 1PZ 0.00911 0.00001 -0.00001 0.00000 1.08167 11 5 H 1S -0.00165 0.62074 -0.51247 0.53964 -0.00004 12 6 C 1S 0.02757 0.34086 -0.01640 -0.51352 -0.00002 13 1PX 0.04463 -0.01640 0.16208 0.04175 0.00003 14 1PY -0.01029 0.51352 -0.04175 -0.57216 0.00002 15 1PZ 0.00911 0.00001 -0.00003 0.00001 0.91802 16 7 H 1S -0.00165 -0.03992 -0.02820 0.03268 0.00001 17 8 O 1S 0.00115 0.08947 0.28315 0.10405 0.00001 18 1PX 0.00136 -0.38944 -0.66107 -0.28744 -0.00002 19 1PY 0.04300 -0.17385 -0.34821 0.00789 -0.00001 20 1PZ -0.08066 -0.00001 -0.00002 0.00000 0.27546 21 9 O 1S 0.00114 0.01902 -0.03943 -0.03296 0.00000 22 1PX 0.00138 -0.01404 -0.04923 -0.05081 -0.00001 23 1PY -0.04300 -0.06810 -0.02497 0.03679 0.00000 24 1PZ -0.08064 0.00000 0.00002 0.00000 -0.27273 11 12 13 14 15 11 5 H 1S 0.81072 12 6 C 1S -0.03992 1.12107 13 1PX -0.02820 -0.13657 0.84534 14 1PY -0.03268 -0.02741 0.10785 0.97989 15 1PZ -0.00001 -0.00001 0.00001 0.00000 1.08167 16 7 H 1S 0.02456 0.62074 -0.51246 -0.53964 0.00004 17 8 O 1S -0.00830 0.01902 -0.03943 0.03296 0.00000 18 1PX 0.01637 -0.01404 -0.04923 0.05081 0.00001 19 1PY 0.03818 0.06810 0.02497 0.03679 0.00000 20 1PZ 0.00000 0.00000 -0.00002 0.00000 -0.27273 21 9 O 1S 0.02525 0.08947 0.28315 -0.10405 -0.00001 22 1PX -0.06045 -0.38944 -0.66107 0.28743 0.00001 23 1PY 0.04980 0.17384 0.34821 0.00789 0.00000 24 1PZ 0.00000 0.00001 0.00002 0.00000 0.27546 16 17 18 19 20 16 7 H 1S 0.81072 17 8 O 1S 0.02525 1.85909 18 1PX -0.06045 0.09524 1.24108 19 1PY -0.04980 0.25523 0.03589 1.38715 20 1PZ 0.00000 0.00000 -0.00002 0.00000 1.90610 21 9 O 1S -0.00830 0.02510 0.05279 0.00376 0.00001 22 1PX 0.01637 0.05279 -0.02852 -0.03198 0.00001 23 1PY -0.03818 -0.00376 0.03198 0.16155 0.00002 24 1PZ 0.00000 -0.00001 -0.00001 0.00002 0.06975 21 22 23 24 21 9 O 1S 1.85909 22 1PX 0.09524 1.24108 23 1PY -0.25523 -0.03589 1.38715 24 1PZ 0.00000 0.00002 0.00000 1.90610 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.00000 0.87934 3 1PY 0.00000 0.00000 0.69038 4 1PZ 0.00000 0.00000 0.00000 1.10176 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86704 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 3 H 1S 0.86704 7 4 C 1S 0.00000 1.12107 8 1PX 0.00000 0.00000 0.84534 9 1PY 0.00000 0.00000 0.00000 0.97989 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.08167 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 5 H 1S 0.81072 12 6 C 1S 0.00000 1.12107 13 1PX 0.00000 0.00000 0.84534 14 1PY 0.00000 0.00000 0.00000 0.97989 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.08167 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 0.81072 17 8 O 1S 0.00000 1.85909 18 1PX 0.00000 0.00000 1.24108 19 1PY 0.00000 0.00000 0.00000 1.38715 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90610 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 1.85909 22 1PX 0.00000 1.24108 23 1PY 0.00000 0.00000 1.38715 24 1PZ 0.00000 0.00000 0.00000 1.90610 Gross orbital populations: 1 1 1 C 1S 1.13024 2 1PX 0.87934 3 1PY 0.69038 4 1PZ 1.10176 5 2 H 1S 0.86704 6 3 H 1S 0.86704 7 4 C 1S 1.12107 8 1PX 0.84534 9 1PY 0.97989 10 1PZ 1.08167 11 5 H 1S 0.81072 12 6 C 1S 1.12107 13 1PX 0.84534 14 1PY 0.97989 15 1PZ 1.08167 16 7 H 1S 0.81072 17 8 O 1S 1.85909 18 1PX 1.24108 19 1PY 1.38715 20 1PZ 1.90610 21 9 O 1S 1.85909 22 1PX 1.24108 23 1PY 1.38715 24 1PZ 1.90610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801713 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867045 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867045 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810717 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027965 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 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810717 0.000000 0.000000 8 O 0.000000 6.393417 0.000000 9 O 0.000000 0.000000 6.393417 Mulliken charges: 1 1 C 0.198287 2 H 0.132955 3 H 0.132955 4 C -0.027965 5 H 0.189283 6 C -0.027965 7 H 0.189283 8 O -0.393417 9 O -0.393417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464198 4 C 0.161319 6 C 0.161318 8 O -0.393417 9 O -0.393417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= 0.0000 Z= 0.0000 Tot= 0.3965 N-N= 1.171024337688D+02 E-N=-1.997881459520D+02 KE=-1.523795106702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184179 -0.968038 2 O -1.074238 -0.819337 3 O -0.982061 -0.883921 4 O -0.888649 -0.756535 5 O -0.816829 -0.678296 6 O -0.662705 -0.555703 7 O -0.635779 -0.525284 8 O -0.585015 -0.417064 9 O -0.580429 -0.466632 10 O -0.509998 -0.395712 11 O -0.496627 -0.285005 12 O -0.470894 -0.400980 13 O -0.465364 -0.252193 14 O -0.324650 -0.214275 15 V 0.023965 -0.208789 16 V 0.047292 -0.141177 17 V 0.069213 -0.101644 18 V 0.097507 -0.085598 19 V 0.149931 -0.060741 20 V 0.162787 -0.154534 21 V 0.173970 -0.233498 22 V 0.180738 -0.205807 23 V 0.198743 -0.178612 24 V 0.200362 -0.206306 Total kinetic energy from orbitals=-1.523795106702D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C3H4O2|ALS15|07-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,1.8712773055,0.000354318,0. 0000003126|H,2.9663367199,-0.0729036777,0.0055651854|H,1.4479477854,1. 0129321647,-0.0055843647|C,0.6013595406,-1.7826420949,-0.6726245068|H, 0.1791495748,-2.3814723153,-1.4502053922|C,0.5945763633,-1.77776089,0. 6727046238|H,0.1643991662,-2.3708579572,1.4503125511|O,1.3676789401,-0 .7162526596,-1.1665648222|O,1.3559730242,-0.707828868,1.166597033||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=9.773e-009|RMSF=6.5 38e-005|Dipole=-0.0907432,-0.12689,0.0000031|PG=C01 [X(C3H4O2)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:05:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8712773055,0.000354318,0.0000003126 H,0,2.9663367199,-0.0729036777,0.0055651854 H,0,1.4479477854,1.0129321647,-0.0055843647 C,0,0.6013595406,-1.7826420949,-0.6726245068 H,0,0.1791495748,-2.3814723153,-1.4502053922 C,0,0.5945763633,-1.77776089,0.6727046238 H,0,0.1643991662,-2.3708579572,1.4503125511 O,0,1.3676789401,-0.7162526596,-1.1665648222 O,0,1.3559730242,-0.707828868,1.166597033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0684 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3454 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.403 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.403 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.5166 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.4038 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.4209 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.4209 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.4037 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2062 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 136.7042 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 112.6831 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.6127 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 136.7042 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.6127 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 112.6831 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 106.2842 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 106.2842 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 116.327 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -116.3179 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) -0.0012 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -116.3173 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 116.3277 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -0.0005 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0121 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 179.9931 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) 179.9917 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) -0.0031 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) -179.9945 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) 0.0027 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 0.0022 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -179.9939 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 1.871277 0.000354 0.000000 2 1 0 2.966337 -0.072904 0.005565 3 1 0 1.447948 1.012932 -0.005584 4 6 0 0.601360 -1.782642 -0.672625 5 1 0 0.179150 -2.381472 -1.450205 6 6 0 0.594576 -1.777761 0.672705 7 1 0 0.164399 -2.370858 1.450313 8 8 0 1.367679 -0.716253 -1.166565 9 8 0 1.355973 -0.707829 1.166597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097521 0.000000 3 H 1.097521 1.866727 0.000000 4 C 2.290020 2.996041 2.996146 0.000000 5 H 3.261823 3.900919 3.901123 1.068406 0.000000 6 C 2.290020 2.996141 2.996045 1.345355 2.245839 7 H 3.261823 3.901121 3.900919 2.245839 2.900575 8 O 1.458770 2.084105 2.084322 1.403000 2.065432 9 O 1.458770 2.084322 2.084103 2.259956 3.321694 6 7 8 9 6 C 0.000000 7 H 1.068406 0.000000 8 O 2.259956 3.321694 0.000000 9 O 1.403000 2.065432 2.333206 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 1.183407 0.000003 -0.000001 2 1 0 1.760800 0.000226 -0.933366 3 1 0 1.760806 -0.000218 0.933360 4 6 0 -1.005589 0.672675 -0.000002 5 1 0 -1.738267 1.450282 -0.000074 6 6 0 -1.005585 -0.672680 -0.000001 7 1 0 -1.738258 -1.450292 0.000084 8 8 0 0.307591 1.166604 0.000036 9 8 0 0.307598 -1.166602 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839694 8.3682536 4.3916501 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.236315730240 0.000006191901 -0.000002515563 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 H2 Shell 2 S 6 bf 5 - 5 3.327430240131 0.000427994695 -1.763806700560 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 H3 Shell 3 S 6 bf 6 - 6 3.327440425825 -0.000411736312 1.763795514896 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 C4 Shell 4 SP 6 bf 7 - 10 -1.900287673008 1.271171092292 -0.000004696673 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 H5 Shell 5 S 6 bf 11 - 11 -3.284848796071 2.740636502897 -0.000139545633 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 C6 Shell 6 SP 6 bf 12 - 15 -1.900280039918 -1.271181571522 -0.000002628256 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 H7 Shell 7 S 6 bf 16 - 16 -3.284831628363 -2.740655621934 0.000157994824 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 0.581263559945 2.204562364868 0.000068792009 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 0.581276646879 -2.204558791789 -0.000062319581 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 117.1024337688 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:\Computational Labs\Transition States - 3rd Year\Exercise2\13dioxole_min_pm6.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) = -0.880312754264E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=8.76D-03 Max=4.06D-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=5.30D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.83D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-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=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.21D-10 Max=4.33D-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 -- -1.18418 -1.07424 -0.98206 -0.88865 -0.81683 Alpha occ. eigenvalues -- -0.66271 -0.63578 -0.58502 -0.58043 -0.51000 Alpha occ. eigenvalues -- -0.49663 -0.47089 -0.46536 -0.32465 Alpha virt. eigenvalues -- 0.02396 0.04729 0.06921 0.09751 0.14993 Alpha virt. eigenvalues -- 0.16279 0.17397 0.18074 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18418 -1.07424 -0.98206 -0.88865 -0.81683 1 1 C 1S 0.32597 0.00000 -0.42036 0.48818 0.00000 2 1PX -0.19673 0.00000 -0.02613 0.12654 0.00000 3 1PY 0.00000 0.24415 0.00000 0.00000 0.29840 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.09983 0.00002 -0.19031 0.25366 0.00004 6 3 H 1S 0.09983 -0.00002 -0.19031 0.25366 -0.00004 7 4 C 1S 0.30243 0.15637 0.46788 0.20689 -0.35749 8 1PX 0.18263 0.14618 -0.06722 -0.16006 0.01305 9 1PY -0.07675 0.11881 -0.13148 -0.21935 -0.26201 10 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 5 H 1S 0.06465 0.06348 0.19135 0.07309 -0.27379 12 6 C 1S 0.30243 -0.15637 0.46788 0.20688 0.35749 13 1PX 0.18263 -0.14618 -0.06722 -0.16006 -0.01305 14 1PY 0.07675 0.11881 0.13148 0.21935 -0.26201 15 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 16 7 H 1S 0.06465 -0.06348 0.19135 0.07309 0.27379 17 8 O 1S 0.48034 0.62727 -0.15212 -0.36155 0.13940 18 1PX -0.07055 -0.06798 -0.26698 0.16038 0.40033 19 1PY -0.21670 -0.09022 0.05775 -0.17370 -0.06484 20 1PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 21 9 O 1S 0.48034 -0.62727 -0.15212 -0.36155 -0.13940 22 1PX -0.07056 0.06798 -0.26698 0.16038 -0.40033 23 1PY 0.21670 -0.09022 -0.05775 0.17371 -0.06484 24 1PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63578 -0.58502 -0.58043 -0.51000 1 1 C 1S 0.12192 0.00000 -0.15399 0.00000 0.07258 2 1PX 0.32923 0.00000 -0.33025 0.00000 -0.40843 3 1PY 0.00000 -0.00014 0.00000 0.37335 0.00000 4 1PZ 0.00000 0.59814 0.00000 0.00017 0.00000 5 2 H 1S 0.18069 -0.32922 -0.20735 -0.00005 -0.12913 6 3 H 1S 0.18070 0.32921 -0.20735 0.00005 -0.12913 7 4 C 1S 0.10195 -0.00006 0.01676 0.19198 -0.04038 8 1PX -0.26824 0.00007 -0.32710 -0.33119 -0.09707 9 1PY 0.29019 -0.00005 -0.22284 0.13389 0.42761 10 1PZ -0.00001 0.21985 -0.00001 0.00005 -0.00002 11 5 H 1S 0.30211 -0.00010 0.04851 0.33246 0.26279 12 6 C 1S 0.10195 0.00006 0.01676 -0.19198 -0.04038 13 1PX -0.26823 -0.00008 -0.32709 0.33119 -0.09706 14 1PY -0.29020 -0.00004 0.22284 0.13389 -0.42761 15 1PZ 0.00002 0.21985 0.00000 0.00005 0.00003 16 7 H 1S 0.30211 0.00009 0.04850 -0.33246 0.26279 17 8 O 1S 0.18838 0.00005 0.17716 -0.08007 -0.13997 18 1PX 0.04349 -0.00007 0.44634 0.36634 -0.00716 19 1PY 0.33244 0.00002 0.02707 -0.12121 -0.33864 20 1PZ 0.00000 0.40546 0.00002 0.00014 -0.00004 21 9 O 1S 0.18838 -0.00005 0.17716 0.08007 -0.13998 22 1PX 0.04349 0.00008 0.44633 -0.36634 -0.00716 23 1PY -0.33244 0.00003 -0.02707 -0.12121 0.33865 24 1PZ 0.00001 0.40546 -0.00003 0.00014 0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49663 -0.47089 -0.46536 -0.32465 0.02396 1 1 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00001 2 1PX 0.00000 0.00000 0.00000 0.00000 -0.00003 3 1PY -0.23906 -0.00002 0.00000 0.00001 0.00000 4 1PZ 0.00005 -0.41907 0.00000 -0.13226 0.00000 5 2 H 1S -0.00006 0.30742 0.00000 0.16669 0.00001 6 3 H 1S 0.00006 -0.30742 0.00000 -0.16669 0.00001 7 4 C 1S -0.07713 -0.00001 0.00000 -0.00001 0.00000 8 1PX -0.19897 -0.00004 0.00001 0.00003 -0.00005 9 1PY 0.03521 0.00001 -0.00004 -0.00001 0.00001 10 1PZ -0.00010 0.47718 -0.20227 -0.47317 0.67756 11 5 H 1S 0.08376 0.00000 -0.00002 0.00000 -0.00002 12 6 C 1S 0.07713 0.00000 0.00000 0.00001 0.00001 13 1PX 0.19897 0.00004 0.00001 -0.00003 -0.00005 14 1PY 0.03521 0.00002 0.00004 -0.00001 -0.00002 15 1PZ -0.00011 0.47717 0.20227 -0.47317 -0.67756 16 7 H 1S -0.08376 0.00000 -0.00002 0.00000 -0.00003 17 8 O 1S 0.19795 0.00002 0.00001 0.00000 0.00000 18 1PX 0.13531 -0.00001 0.00002 -0.00003 -0.00002 19 1PY 0.60012 0.00014 0.00004 0.00001 0.00000 20 1PZ -0.00005 0.29998 -0.67756 0.48947 -0.20227 21 9 O 1S -0.19795 -0.00002 0.00001 0.00000 0.00000 22 1PX -0.13531 0.00001 0.00002 0.00003 -0.00002 23 1PY 0.60011 0.00014 -0.00003 0.00001 0.00000 24 1PZ -0.00006 0.29997 0.67756 0.48947 0.20227 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06921 0.09751 0.14993 0.16279 1 1 C 1S 0.00000 -0.31420 -0.27132 0.00000 0.00000 2 1PX 0.00000 0.45157 0.45188 0.00000 0.00000 3 1PY 0.66798 0.00000 0.00000 0.43610 -0.12311 4 1PZ 0.00016 0.00000 0.00000 0.00019 -0.00008 5 2 H 1S 0.00004 0.08637 -0.06825 0.00011 -0.00005 6 3 H 1S -0.00004 0.08637 -0.06825 -0.00011 0.00005 7 4 C 1S 0.10331 -0.14858 0.12599 -0.32199 -0.43240 8 1PX 0.28661 -0.30161 0.35534 -0.33632 0.20745 9 1PY 0.16565 -0.09386 0.10679 -0.05589 0.45044 10 1PZ 0.00001 -0.00002 0.00004 0.00000 0.00001 11 5 H 1S -0.12354 0.00931 0.13968 0.09864 0.21169 12 6 C 1S -0.10331 -0.14858 0.12599 0.32199 0.43240 13 1PX -0.28661 -0.30161 0.35534 0.33632 -0.20745 14 1PY 0.16565 0.09386 -0.10678 -0.05588 0.45044 15 1PZ 0.00000 0.00001 -0.00004 0.00000 0.00001 16 7 H 1S 0.12354 0.00931 0.13968 -0.09864 -0.21169 17 8 O 1S -0.19787 0.16540 -0.02492 0.03023 -0.02510 18 1PX -0.02154 -0.15105 0.40131 -0.41749 0.08853 19 1PY 0.31900 -0.41122 -0.14737 0.00764 -0.07897 20 1PZ -0.00002 -0.00001 -0.00001 -0.00003 0.00001 21 9 O 1S 0.19787 0.16540 -0.02492 -0.03023 0.02510 22 1PX 0.02154 -0.15105 0.40131 0.41749 -0.08853 23 1PY 0.31900 0.41122 0.14737 0.00764 -0.07897 24 1PZ -0.00002 0.00001 0.00001 -0.00003 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17397 0.18074 0.19874 0.20036 1 1 C 1S -0.50716 0.00000 0.00000 0.07303 2 1PX -0.38857 0.00000 0.00000 -0.03508 3 1PY 0.00000 -0.00026 0.05723 0.00000 4 1PZ 0.00000 0.67017 -0.00004 0.00000 5 2 H 1S 0.53326 0.51897 -0.00003 -0.02586 6 3 H 1S 0.53326 -0.51896 0.00003 -0.02587 7 4 C 1S -0.00073 0.00001 -0.06023 -0.31075 8 1PX 0.06049 0.00009 0.30149 0.16507 9 1PY 0.00453 0.00002 -0.40572 -0.30290 10 1PZ 0.00000 0.00878 0.00002 0.00003 11 5 H 1S 0.04311 0.00004 0.48339 0.51934 12 6 C 1S -0.00073 -0.00001 0.06022 -0.31075 13 1PX 0.06049 -0.00009 -0.30148 0.16508 14 1PY -0.00453 0.00002 -0.40572 0.30292 15 1PZ 0.00000 0.00878 0.00002 -0.00003 16 7 H 1S 0.04311 -0.00004 -0.48338 0.51936 17 8 O 1S -0.03114 0.00001 -0.02839 -0.00184 18 1PX 0.07019 0.00009 0.00119 -0.08983 19 1PY 0.00994 -0.00003 0.06905 0.05178 20 1PZ 0.00001 -0.07770 0.00000 -0.00001 21 9 O 1S -0.03114 -0.00001 0.02839 -0.00184 22 1PX 0.07019 -0.00009 -0.00119 -0.08983 23 1PY -0.00993 -0.00003 0.06905 -0.05178 24 1PZ -0.00001 -0.07770 0.00000 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.13995 0.87934 3 1PY 0.00000 0.00000 0.69038 4 1PZ 0.00000 0.00000 -0.00005 1.10176 5 2 H 1S 0.56192 0.39628 0.00010 -0.69559 0.86704 6 3 H 1S 0.56192 0.39628 -0.00010 0.69558 -0.05566 7 4 C 1S 0.01964 -0.00204 0.04324 0.00000 0.02757 8 1PX 0.04054 0.00986 -0.07300 -0.00002 0.04463 9 1PY 0.04780 -0.02947 -0.01521 -0.00001 0.01029 10 1PZ 0.00000 0.00001 0.00000 -0.01177 -0.00911 11 5 H 1S 0.04952 -0.06471 0.07580 0.00002 -0.00165 12 6 C 1S 0.01964 -0.00204 -0.04324 0.00000 0.02757 13 1PX 0.04054 0.00985 0.07300 0.00002 0.04462 14 1PY -0.04780 0.02947 -0.01521 -0.00001 -0.01029 15 1PZ 0.00000 -0.00001 0.00000 -0.01177 -0.00911 16 7 H 1S 0.04952 -0.06471 -0.07580 -0.00001 -0.00165 17 8 O 1S 0.05910 -0.15119 0.23505 0.00003 0.00114 18 1PX 0.20716 -0.17802 0.41457 0.00005 0.00137 19 1PY -0.33586 0.51593 -0.46018 -0.00007 0.04300 20 1PZ 0.00000 0.00002 0.00001 0.10414 0.08064 21 9 O 1S 0.05910 -0.15119 -0.23505 -0.00003 0.00115 22 1PX 0.20715 -0.17801 -0.41457 -0.00005 0.00136 23 1PY 0.33586 -0.51593 -0.46019 -0.00007 -0.04300 24 1PZ -0.00001 -0.00002 0.00001 0.10414 0.08066 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.02757 1.12107 8 1PX 0.04462 -0.13657 0.84534 9 1PY 0.01029 0.02741 -0.10785 0.97989 10 1PZ 0.00911 0.00001 -0.00001 0.00000 1.08167 11 5 H 1S -0.00165 0.62074 -0.51247 0.53964 -0.00004 12 6 C 1S 0.02757 0.34086 -0.01640 -0.51352 -0.00002 13 1PX 0.04463 -0.01640 0.16208 0.04175 0.00003 14 1PY -0.01029 0.51352 -0.04175 -0.57216 0.00002 15 1PZ 0.00911 0.00001 -0.00003 0.00001 0.91802 16 7 H 1S -0.00165 -0.03992 -0.02820 0.03268 0.00001 17 8 O 1S 0.00115 0.08947 0.28315 0.10405 0.00001 18 1PX 0.00136 -0.38944 -0.66107 -0.28744 -0.00002 19 1PY 0.04300 -0.17385 -0.34821 0.00789 -0.00001 20 1PZ -0.08066 -0.00001 -0.00002 0.00000 0.27546 21 9 O 1S 0.00114 0.01902 -0.03943 -0.03296 0.00000 22 1PX 0.00138 -0.01404 -0.04923 -0.05081 -0.00001 23 1PY -0.04300 -0.06810 -0.02497 0.03679 0.00000 24 1PZ -0.08064 0.00000 0.00002 0.00000 -0.27273 11 12 13 14 15 11 5 H 1S 0.81072 12 6 C 1S -0.03992 1.12107 13 1PX -0.02820 -0.13657 0.84534 14 1PY -0.03268 -0.02741 0.10785 0.97989 15 1PZ -0.00001 -0.00001 0.00001 0.00000 1.08167 16 7 H 1S 0.02456 0.62074 -0.51246 -0.53964 0.00004 17 8 O 1S -0.00830 0.01902 -0.03943 0.03296 0.00000 18 1PX 0.01637 -0.01404 -0.04923 0.05081 0.00001 19 1PY 0.03818 0.06810 0.02497 0.03679 0.00000 20 1PZ 0.00000 0.00000 -0.00002 0.00000 -0.27273 21 9 O 1S 0.02525 0.08947 0.28315 -0.10405 -0.00001 22 1PX -0.06045 -0.38944 -0.66107 0.28743 0.00001 23 1PY 0.04980 0.17384 0.34821 0.00789 0.00000 24 1PZ 0.00000 0.00001 0.00002 0.00000 0.27546 16 17 18 19 20 16 7 H 1S 0.81072 17 8 O 1S 0.02525 1.85909 18 1PX -0.06045 0.09524 1.24108 19 1PY -0.04980 0.25523 0.03589 1.38715 20 1PZ 0.00000 0.00000 -0.00002 0.00000 1.90610 21 9 O 1S -0.00830 0.02510 0.05279 0.00376 0.00001 22 1PX 0.01637 0.05279 -0.02852 -0.03198 0.00001 23 1PY -0.03818 -0.00376 0.03198 0.16155 0.00002 24 1PZ 0.00000 -0.00001 -0.00001 0.00002 0.06975 21 22 23 24 21 9 O 1S 1.85909 22 1PX 0.09524 1.24108 23 1PY -0.25523 -0.03589 1.38715 24 1PZ 0.00000 0.00002 0.00000 1.90610 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.00000 0.87934 3 1PY 0.00000 0.00000 0.69038 4 1PZ 0.00000 0.00000 0.00000 1.10176 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86704 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 3 H 1S 0.86704 7 4 C 1S 0.00000 1.12107 8 1PX 0.00000 0.00000 0.84534 9 1PY 0.00000 0.00000 0.00000 0.97989 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.08167 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 5 H 1S 0.81072 12 6 C 1S 0.00000 1.12107 13 1PX 0.00000 0.00000 0.84534 14 1PY 0.00000 0.00000 0.00000 0.97989 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.08167 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 0.81072 17 8 O 1S 0.00000 1.85909 18 1PX 0.00000 0.00000 1.24108 19 1PY 0.00000 0.00000 0.00000 1.38715 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90610 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 1.85909 22 1PX 0.00000 1.24108 23 1PY 0.00000 0.00000 1.38715 24 1PZ 0.00000 0.00000 0.00000 1.90610 Gross orbital populations: 1 1 1 C 1S 1.13024 2 1PX 0.87934 3 1PY 0.69038 4 1PZ 1.10176 5 2 H 1S 0.86704 6 3 H 1S 0.86704 7 4 C 1S 1.12107 8 1PX 0.84534 9 1PY 0.97989 10 1PZ 1.08167 11 5 H 1S 0.81072 12 6 C 1S 1.12107 13 1PX 0.84534 14 1PY 0.97989 15 1PZ 1.08167 16 7 H 1S 0.81072 17 8 O 1S 1.85909 18 1PX 1.24108 19 1PY 1.38715 20 1PZ 1.90610 21 9 O 1S 1.85909 22 1PX 1.24108 23 1PY 1.38715 24 1PZ 1.90610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801713 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867045 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867045 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810717 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027965 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 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810717 0.000000 0.000000 8 O 0.000000 6.393417 0.000000 9 O 0.000000 0.000000 6.393417 Mulliken charges: 1 1 C 0.198287 2 H 0.132955 3 H 0.132955 4 C -0.027965 5 H 0.189283 6 C -0.027965 7 H 0.189283 8 O -0.393417 9 O -0.393417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464198 4 C 0.161319 6 C 0.161318 8 O -0.393417 9 O -0.393417 APT charges: 1 1 C 0.361088 2 H 0.094059 3 H 0.094060 4 C 0.081438 5 H 0.236835 6 C 0.081438 7 H 0.236835 8 O -0.592874 9 O -0.592874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549206 4 C 0.318273 6 C 0.318272 8 O -0.592874 9 O -0.592874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= 0.0000 Z= 0.0000 Tot= 0.3965 N-N= 1.171024337688D+02 E-N=-1.997881459534D+02 KE=-1.523795106706D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184179 -0.968038 2 O -1.074238 -0.819337 3 O -0.982061 -0.883921 4 O -0.888649 -0.756535 5 O -0.816829 -0.678296 6 O -0.662705 -0.555703 7 O -0.635779 -0.525284 8 O -0.585015 -0.417064 9 O -0.580429 -0.466632 10 O -0.509998 -0.395712 11 O -0.496627 -0.285005 12 O -0.470894 -0.400980 13 O -0.465364 -0.252193 14 O -0.324650 -0.214275 15 V 0.023965 -0.208789 16 V 0.047292 -0.141177 17 V 0.069213 -0.101644 18 V 0.097507 -0.085598 19 V 0.149931 -0.060741 20 V 0.162787 -0.154534 21 V 0.173970 -0.233498 22 V 0.180738 -0.205807 23 V 0.198743 -0.178612 24 V 0.200362 -0.206306 Total kinetic energy from orbitals=-1.523795106706D+01 Exact polarizability: 32.809 0.000 47.199 0.000 -0.001 11.151 Approx polarizability: 25.496 0.000 38.697 0.000 -0.001 6.709 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 --- -1.3890 -0.2091 -0.0590 0.0002 1.6918 6.0727 Low frequencies --- 215.5918 404.6698 695.3369 Diagonal vibrational polarizability: 4.3760238 5.1841105 21.5533409 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 -- 215.5917 404.6698 695.3369 Red. masses -- 2.8372 2.9013 6.8747 Frc consts -- 0.0777 0.2799 1.9584 IR Inten -- 31.3082 0.0000 0.7721 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 1 0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 3 1 -0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 0.03 4 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 0.02 0.00 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 7 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 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 -- 793.5069 797.8408 826.2567 Red. masses -- 1.5049 8.3764 1.1867 Frc consts -- 0.5583 3.1415 0.4773 IR Inten -- 0.0000 5.3900 81.1303 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 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 3 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 7 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 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 -- 977.3015 988.0009 1023.3100 Red. masses -- 2.3215 1.4893 1.0389 Frc consts -- 1.3064 0.8566 0.6410 IR Inten -- 79.0951 2.8859 0.0002 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 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 3 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 4 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 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 -- 1045.9302 1047.0196 1121.1996 Red. masses -- 2.1365 6.2673 2.4507 Frc consts -- 1.3771 4.0480 1.8151 IR Inten -- 27.2984 57.9072 2.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 -0.27 0.00 0.12 0.00 0.00 2 1 0.24 0.00 0.02 0.00 0.36 0.00 0.15 0.00 0.04 3 1 0.24 0.00 -0.02 0.00 0.36 0.00 0.15 0.00 -0.04 4 6 -0.03 -0.02 0.00 0.34 0.00 0.00 -0.16 0.01 0.00 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 0.37 0.53 0.00 6 6 -0.03 0.02 0.00 -0.34 0.00 0.00 -0.16 -0.01 0.00 7 1 -0.46 0.43 0.00 -0.37 0.13 0.00 0.37 -0.53 0.00 8 8 -0.07 0.07 0.00 -0.24 0.07 0.00 0.04 0.15 0.00 9 8 -0.07 -0.07 0.00 0.24 0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.0815 1197.7401 1284.5340 Red. masses -- 3.2724 1.2762 1.1296 Frc consts -- 2.6895 1.0787 1.0981 IR Inten -- 145.6726 2.5884 3.3234 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 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 3 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 4 6 0.17 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 6 0.17 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 7 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 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 -- 1306.9153 1699.3854 2659.3423 Red. masses -- 1.6721 7.5786 1.0965 Frc consts -- 1.6827 12.8950 4.5690 IR Inten -- 27.1395 18.4705 39.0739 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 1 0.00 -0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 3 1 0.00 -0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 4 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 5 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 7 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 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 -- 2696.7711 2770.7262 2784.5228 Red. masses -- 1.0397 1.0757 1.0955 Frc consts -- 4.4552 4.8656 5.0043 IR Inten -- 32.7840 236.7605 131.3096 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 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 5 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 6 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 7 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.51 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 207.82445 215.66521 410.94832 X -0.00001 1.00000 0.00000 Y 1.00000 0.00001 -0.00001 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41676 0.40161 0.21077 Rotational constants (GHZ): 8.68397 8.36825 4.39165 Zero-point vibrational energy 164588.1 (Joules/Mol) 39.33750 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.19 582.23 1000.43 1141.68 1147.91 (Kelvin) 1188.80 1406.12 1421.51 1472.31 1504.86 1506.43 1613.15 1699.31 1723.28 1848.16 1880.36 2445.03 3826.20 3880.05 3986.45 4006.30 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021067 Sum of electronic and thermal Enthalpies= -0.020123 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.672 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 4.507 Vibration 1 0.645 1.817 1.996 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357793D-16 -16.446368 -37.869162 Total V=0 0.244448D+13 12.388187 28.524854 Vib (Bot) 0.306555D-28 -28.513492 -65.654741 Vib (Bot) 1 0.919173D+00 -0.036603 -0.084281 Vib (Bot) 2 0.438938D+00 -0.357597 -0.823396 Vib (V=0) 0.209442D+01 0.321063 0.739275 Vib (V=0) 1 0.154636D+01 0.189312 0.435907 Vib (V=0) 2 0.116533D+01 0.066450 0.153006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485823D+05 4.686478 10.791015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053319 -0.000074347 -0.000000044 2 1 -0.000016926 0.000020843 0.000014379 3 1 0.000025232 -0.000009298 -0.000014541 4 6 0.000028863 0.000039758 -0.000214087 5 1 -0.000013856 -0.000014481 0.000035531 6 6 0.000027410 0.000040788 0.000214169 7 1 -0.000008730 -0.000018257 -0.000035501 8 8 -0.000000823 0.000012298 0.000050154 9 8 0.000012148 0.000002696 -0.000050060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214169 RMS 0.000065383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142024 RMS 0.000032201 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 0.02707 0.05655 Eigenvalues --- 0.07578 0.07801 0.08287 0.08821 0.09277 Eigenvalues --- 0.18554 0.23970 0.25099 0.25625 0.27005 Eigenvalues --- 0.27872 0.30404 0.33108 0.34802 0.43306 Eigenvalues --- 0.69039 Angle between quadratic step and forces= 45.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023478 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 -0.00002 0.00000 -0.00004 -0.00004 2.07398 R2 2.07401 -0.00002 0.00000 -0.00004 -0.00004 2.07398 R3 2.75668 -0.00003 0.00000 -0.00013 -0.00013 2.75655 R4 2.75668 -0.00003 0.00000 -0.00013 -0.00013 2.75655 R5 2.01899 -0.00001 0.00000 -0.00008 -0.00008 2.01892 R6 2.54235 0.00014 0.00000 0.00031 0.00031 2.54266 R7 2.65129 -0.00004 0.00000 -0.00017 -0.00017 2.65111 R8 2.01899 -0.00001 0.00000 -0.00008 -0.00008 2.01892 R9 2.65129 -0.00004 0.00000 -0.00017 -0.00017 2.65111 A1 2.03360 -0.00002 0.00000 -0.00040 -0.00040 2.03320 A2 1.89200 0.00001 0.00000 0.00022 0.00022 1.89223 A3 1.89230 -0.00002 0.00000 -0.00007 -0.00007 1.89223 A4 1.89230 -0.00002 0.00000 -0.00007 -0.00007 1.89223 A5 1.89200 0.00001 0.00000 0.00023 0.00023 1.89223 A6 1.85365 0.00005 0.00000 0.00015 0.00015 1.85380 A7 2.38594 -0.00003 0.00000 -0.00053 -0.00053 2.38541 A8 1.96669 0.00005 0.00000 0.00055 0.00055 1.96725 A9 1.93056 -0.00002 0.00000 -0.00003 -0.00003 1.93053 A10 2.38594 -0.00003 0.00000 -0.00053 -0.00053 2.38541 A11 1.93056 -0.00002 0.00000 -0.00003 -0.00003 1.93053 A12 1.96669 0.00005 0.00000 0.00055 0.00055 1.96725 A13 1.85501 0.00000 0.00000 -0.00005 -0.00005 1.85496 A14 1.85501 0.00000 0.00000 -0.00005 -0.00005 1.85496 D1 2.03029 0.00001 0.00000 0.00012 0.00012 2.03041 D2 -2.03013 -0.00002 0.00000 -0.00028 -0.00028 -2.03041 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 -2.03012 -0.00002 0.00000 -0.00029 -0.00029 -2.03041 D5 2.03030 0.00001 0.00000 0.00011 0.00011 2.03041 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D8 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D9 3.14145 0.00000 0.00000 0.00015 0.00015 3.14159 D10 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D11 -3.14150 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-9.691231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3454 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.403 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R9 R(6,9) 1.403 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5166 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.4038 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4209 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4209 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.4037 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2062 -DE/DX = 0.0 ! ! A7 A(5,4,6) 136.7042 -DE/DX = 0.0 ! ! A8 A(5,4,8) 112.6831 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.6127 -DE/DX = 0.0 ! ! A10 A(4,6,7) 136.7042 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.6127 -DE/DX = 0.0 ! ! A12 A(7,6,9) 112.6831 -DE/DX = 0.0 ! ! A13 A(1,8,4) 106.2842 -DE/DX = 0.0 ! ! A14 A(1,9,6) 106.2842 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 116.327 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -116.3179 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) -0.0012 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -116.3173 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 116.3277 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0121 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 179.9931 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) 179.9917 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) -0.0031 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) -179.9945 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) 0.0027 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.0022 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) 180.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C3H4O2|ALS15|07-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.8712773055,0.000354318,0.0000003126|H,2.96633 67199,-0.0729036777,0.0055651854|H,1.4479477854,1.0129321647,-0.005584 3647|C,0.6013595406,-1.7826420949,-0.6726245068|H,0.1791495748,-2.3814 723153,-1.4502053922|C,0.5945763633,-1.77776089,0.6727046238|H,0.16439 91662,-2.3708579572,1.4503125511|O,1.3676789401,-0.7162526596,-1.16656 48222|O,1.3559730242,-0.707828868,1.166597033||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0880313|RMSD=1.392e-009|RMSF=6.538e-005|ZeroPoint=0. 0626883|Thermal=0.0669643|Dipole=-0.0907432,-0.12689,0.000003|DipoleDe riv=0.2942361,0.1756604,-0.0009763,0.1756596,0.4142489,0.0006945,-0.00 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:05:47 2018.