Entering Gaussian System, Link 0=g09 Input=cinnamaldehyde-AM1-5.com Output=cinnamaldehyde-AM1-5.log Initial command: /opt/g09/l1.exe "/local/jgaliana/Gaussian/tmp/Gau-27130.inp" -scrdir="/local/jgaliana/Gaussian/tmp/" Entering Link 1 = /opt/g09/l1.exe PID= 27132. 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: AS64L-G09RevD.01 24-Apr-2013 3-Feb-2020 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. %Chk=cinnamaldehyde-AM1-5.chk -------------------------------------------------------------- #n AM1 Opt cc-pvTZ pop=full gfprint -------------------------- -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,6=1,16=1,24=100,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,6=1,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- cinnamaldehyde -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.7189 -0.42658 0. C -2.93585 0.73264 0. C -1.52564 0.63987 0. C -0.93227 -0.63582 0. C -1.72257 -1.78876 0. C -3.11389 -1.68432 0. C -0.63094 1.83444 0. C -1.06177 3.10916 0. C -0.09775 4.22394 0. H -3.44264 1.68437 0. H -4.79855 -0.34842 0. H -3.72381 -2.57847 0. H 0.14625 -0.73755 0. H -1.25433 -2.76463 0. H 0.44216 1.6561 0. H -2.11555 3.35264 0. O -0.49839 5.37639 0. H 0.97073 4.03025 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,6) 1.3957 estimate D2E/DX2 ! ! R3 R(1,11) 1.0825 estimate D2E/DX2 ! ! R4 R(2,3) 1.4133 estimate D2E/DX2 ! ! R5 R(2,10) 1.0783 estimate D2E/DX2 ! ! R6 R(3,4) 1.4069 estimate D2E/DX2 ! ! R7 R(3,7) 1.4925 estimate D2E/DX2 ! ! R8 R(4,5) 1.3978 estimate D2E/DX2 ! ! R9 R(4,13) 1.0833 estimate D2E/DX2 ! ! R10 R(5,6) 1.3952 estimate D2E/DX2 ! ! R11 R(5,14) 1.0824 estimate D2E/DX2 ! ! R12 R(6,12) 1.0824 estimate D2E/DX2 ! ! R13 R(7,8) 1.3456 estimate D2E/DX2 ! ! R14 R(7,15) 1.0878 estimate D2E/DX2 ! ! R15 R(8,9) 1.4738 estimate D2E/DX2 ! ! R16 R(8,16) 1.0815 estimate D2E/DX2 ! ! R17 R(9,17) 1.2201 estimate D2E/DX2 ! ! R18 R(9,18) 1.0859 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2722 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.8983 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.8296 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2752 estimate D2E/DX2 ! ! A5 A(1,2,10) 117.9261 estimate D2E/DX2 ! ! A6 A(3,2,10) 121.7988 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7086 estimate D2E/DX2 ! ! A8 A(2,3,7) 123.0684 estimate D2E/DX2 ! ! A9 A(4,3,7) 118.2229 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6259 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.3333 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.0409 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1364 estimate D2E/DX2 ! ! A14 A(4,5,14) 119.9382 estimate D2E/DX2 ! ! A15 A(6,5,14) 119.9254 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9818 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0123 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0059 estimate D2E/DX2 ! ! A19 A(3,7,8) 124.4936 estimate D2E/DX2 ! ! A20 A(3,7,15) 117.3964 estimate D2E/DX2 ! ! A21 A(8,7,15) 118.1101 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.4737 estimate D2E/DX2 ! ! A23 A(7,8,16) 121.6843 estimate D2E/DX2 ! ! A24 A(9,8,16) 117.8419 estimate D2E/DX2 ! ! A25 A(8,9,17) 119.9784 estimate D2E/DX2 ! ! A26 A(8,9,18) 120.5772 estimate D2E/DX2 ! ! A27 A(17,9,18) 119.4444 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(10,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(7,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,7,8) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,7,15) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,7,15) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D23 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(13,4,5,14) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(14,5,6,12) 0.0 estimate D2E/DX2 ! ! D29 D(3,7,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(3,7,8,16) 0.0 estimate D2E/DX2 ! ! D31 D(15,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(15,7,8,16) 180.0 estimate D2E/DX2 ! ! D33 D(7,8,9,17) 180.0 estimate D2E/DX2 ! ! D34 D(7,8,9,18) 0.0 estimate D2E/DX2 ! ! D35 D(16,8,9,17) 0.0 estimate D2E/DX2 ! ! D36 D(16,8,9,18) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718900 -0.426580 0.000000 2 6 0 -2.935850 0.732640 0.000000 3 6 0 -1.525640 0.639870 0.000000 4 6 0 -0.932270 -0.635820 0.000000 5 6 0 -1.722570 -1.788760 0.000000 6 6 0 -3.113890 -1.684320 0.000000 7 6 0 -0.630940 1.834440 0.000000 8 6 0 -1.061770 3.109160 0.000000 9 6 0 -0.097750 4.223940 0.000000 10 1 0 -3.442640 1.684370 0.000000 11 1 0 -4.798550 -0.348420 0.000000 12 1 0 -3.723810 -2.578470 0.000000 13 1 0 0.146250 -0.737550 0.000000 14 1 0 -1.254330 -2.764630 0.000000 15 1 0 0.442160 1.656100 0.000000 16 1 0 -2.115550 3.352640 0.000000 17 8 0 -0.498390 5.376390 0.000000 18 1 0 0.970730 4.030250 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398913 0.000000 3 C 2.438792 1.413258 0.000000 4 C 2.794475 2.426317 1.406937 0.000000 5 C 2.416789 2.798126 2.436601 1.397800 0.000000 6 C 1.395689 2.423509 2.815031 2.420500 1.395234 7 C 3.827232 2.554716 1.492476 2.488571 3.784076 8 C 4.422872 3.026553 2.512483 3.747218 4.942295 9 C 5.894070 4.499332 3.858034 4.930891 6.228371 10 H 2.128950 1.078251 2.183087 3.418368 3.875729 11 H 1.082475 2.153681 3.418868 3.876947 3.396503 12 H 2.151896 3.403576 3.897392 3.400968 2.151419 13 H 3.877639 3.414791 2.166218 1.083307 2.144185 14 H 3.397143 3.880516 3.415293 2.153034 1.082391 15 H 4.653168 3.501961 2.214714 2.672444 4.068552 16 H 4.105269 2.745413 2.776169 4.160284 5.156397 17 O 6.636727 5.244581 4.846634 6.027845 7.268975 18 H 6.469618 5.112299 4.210290 5.039208 6.412078 6 7 8 9 10 6 C 0.000000 7 C 4.306589 0.000000 8 C 5.214273 1.345558 0.000000 9 C 6.633599 2.448265 1.473794 0.000000 10 H 3.384693 2.815702 2.774629 4.199727 0.000000 11 H 2.150048 4.704663 5.091010 6.557743 2.443507 12 H 1.082362 5.388842 6.279776 7.708508 4.272103 13 H 3.394832 2.686849 4.031934 4.967486 4.329645 14 H 2.150589 4.641127 5.876945 7.083628 4.958054 15 H 4.878924 1.087818 2.091217 2.623986 3.884903 16 H 5.134944 2.123440 1.081543 2.197881 2.131735 17 O 7.529573 3.544429 2.336178 1.220104 4.722247 18 H 7.024274 2.717890 2.231471 1.085894 4.998098 11 12 13 14 15 11 H 0.000000 12 H 2.475518 0.000000 13 H 4.960088 4.285598 0.000000 14 H 4.289472 2.476487 2.463875 0.000000 15 H 5.610984 5.940277 2.411871 4.735075 0.000000 16 H 4.571251 6.145288 4.673906 6.177596 3.069223 17 O 7.159946 8.583888 6.147831 8.176041 3.837342 18 H 7.242744 8.106410 4.838562 7.149915 2.432278 16 17 18 16 H 0.000000 17 O 2.590515 0.000000 18 H 3.159791 1.992588 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320123 1.307476 0.000000 2 6 0 1.383657 0.268251 0.000000 3 6 0 -0.000000 0.555988 0.000000 4 6 0 -0.410436 1.901727 0.000000 5 6 0 0.532337 2.933727 0.000000 6 6 0 1.895666 2.637056 0.000000 7 6 0 -1.051944 -0.502738 0.000000 8 6 0 -0.802337 -1.824941 0.000000 9 6 0 -1.911847 -2.795022 0.000000 10 1 0 1.753347 -0.744643 0.000000 11 1 0 3.378453 1.080120 0.000000 12 1 0 2.623865 3.437827 0.000000 13 1 0 -1.464373 2.152269 0.000000 14 1 0 0.204176 3.965173 0.000000 15 1 0 -2.089873 -0.177082 0.000000 16 1 0 0.207412 -2.212422 0.000000 17 8 0 -1.675156 -3.991948 0.000000 18 1 0 -2.943069 -2.454807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7540183 0.5820233 0.5185397 Standard basis: VSTO-1G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.384396901725 2.470771897820 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.614732254487 0.506920557317 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.000000000000 1.050664781162 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.775612191677 3.593744008232 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.005971886789 5.543940007653 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.582290214283 4.983314427820 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.987885797215 -0.950036474380 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.516198018953 -3.448639057122 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 -3.612867730839 -5.281826288214 0.000000000000 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 37 - 37 3.313346545061 -1.407172248739 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 38 - 38 6.384350457876 2.041130048109 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 39 - 39 4.958385509780 6.496551980316 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 40 - 40 -2.767264708570 4.067198407617 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 41 - 41 0.385836409571 7.493090554265 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 -3.949287678779 -0.334635913953 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 43 - 43 0.391951121954 -4.180872413659 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 44 - 47 -3.165585992318 -7.543687674562 0.000000000000 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -5.561594829960 -4.638912179195 0.000000000000 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.1208296415 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 33 Cut=1.00D-07 Err=7.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.142326945544E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.46492 -1.44658 -1.29220 -1.17054 -1.14063 Alpha occ. eigenvalues -- -0.94666 -0.87322 -0.83219 -0.76713 -0.66624 Alpha occ. eigenvalues -- -0.62453 -0.62067 -0.58311 -0.56972 -0.54577 Alpha occ. eigenvalues -- -0.53283 -0.53083 -0.50961 -0.49100 -0.45768 Alpha occ. eigenvalues -- -0.44726 -0.42070 -0.39393 -0.36638 -0.34581 Alpha virt. eigenvalues -- -0.02543 0.00831 0.02461 0.07006 0.09976 Alpha virt. eigenvalues -- 0.11175 0.12857 0.13023 0.13866 0.14333 Alpha virt. eigenvalues -- 0.14570 0.15423 0.15596 0.16639 0.17479 Alpha virt. eigenvalues -- 0.17748 0.18100 0.18378 0.19419 0.19680 Alpha virt. eigenvalues -- 0.19975 0.21223 0.23580 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46492 -1.44658 -1.29220 -1.17054 -1.14063 1 1 C 1S 0.28233 -0.20956 -0.21195 -0.46629 0.07052 2 1PX -0.08955 0.06301 0.02548 0.03537 0.04082 3 1PY 0.01390 -0.01566 -0.07089 0.06458 0.17610 4 1PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 5 2 C 1S 0.31141 -0.20213 0.02299 -0.38391 -0.31663 6 1PX -0.04499 0.01704 -0.09906 -0.12216 0.10157 7 1PY 0.07759 -0.06329 -0.07188 -0.05372 0.00146 8 1PZ -0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.36240 -0.20402 0.25508 0.09482 -0.38688 10 1PX 0.03542 -0.03988 -0.08805 -0.15291 -0.06668 11 1PY 0.03552 -0.05116 -0.11945 0.14420 -0.03766 12 1PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 13 4 C 1S 0.30837 -0.21089 -0.01031 0.47270 -0.14853 14 1PX 0.08331 -0.06307 -0.05830 0.03214 0.02272 15 1PY -0.03714 0.01278 -0.10434 0.05981 0.16276 16 1PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 17 5 C 1S 0.28145 -0.21283 -0.23084 0.37410 0.27769 18 1PX 0.02300 -0.02040 -0.06713 -0.12351 0.13258 19 1PY -0.08769 0.06228 0.02258 -0.05713 0.03961 20 1PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 21 6 C 1S 0.27627 -0.21279 -0.29845 -0.09055 0.39961 22 1PX -0.06002 0.04457 0.03728 -0.14616 -0.04203 23 1PY -0.06609 0.04807 0.03519 0.13861 0.03125 24 1PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 25 7 C 1S 0.23705 -0.01101 0.51713 0.01308 0.10968 26 1PX 0.04737 -0.03096 0.05372 -0.01135 -0.07807 27 1PY -0.00232 -0.06269 -0.08275 0.07380 -0.20613 28 1PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 29 8 C 1S 0.22177 0.14174 0.43926 -0.08337 0.37082 30 1PX -0.03242 -0.05547 -0.03402 -0.00116 -0.08108 31 1PY 0.01419 -0.07299 0.14458 -0.00201 0.00614 32 1PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 33 9 C 1S 0.28653 0.41809 0.05203 -0.02593 0.17329 34 1PX 0.05072 0.06044 0.04553 -0.01365 0.05764 35 1PY -0.09038 -0.19702 0.19240 -0.03208 0.17439 36 1PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 37 10 H 1S 0.08916 -0.05098 0.03061 -0.14892 -0.10491 38 11 H 1S 0.07346 -0.05517 -0.06516 -0.17374 0.02916 39 12 H 1S 0.07149 -0.05615 -0.09427 -0.03369 0.15516 40 13 H 1S 0.08513 -0.05586 0.01317 0.17831 -0.05051 41 14 H 1S 0.07310 -0.05620 -0.07169 0.13940 0.10842 42 15 H 1S 0.07683 0.00047 0.16858 0.02383 0.04735 43 16 H 1S 0.07657 0.04337 0.13557 -0.03887 0.10370 44 17 O 1S 0.36092 0.62303 -0.28056 0.04446 -0.22525 45 1PX -0.01923 -0.03717 0.02706 -0.00569 0.02272 46 1PY 0.12968 0.21042 -0.04107 -0.00092 0.01613 47 1PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 18 H 1S 0.07794 0.10742 0.03377 -0.00912 0.07236 6 7 8 9 10 O O O O O Eigenvalues -- -0.94666 -0.87322 -0.83219 -0.76713 -0.66624 1 1 C 1S -0.00494 -0.31220 -0.24936 -0.05293 -0.01385 2 1PX 0.05373 -0.11784 -0.07508 -0.01655 -0.28885 3 1PY 0.19861 -0.14037 0.16605 0.17155 0.04470 4 1PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 5 2 C 1S -0.22856 0.31276 -0.00538 -0.10886 -0.04282 6 1PX -0.07359 -0.10976 -0.27955 -0.15612 -0.07910 7 1PY -0.02195 -0.14687 -0.02190 0.04128 0.29730 8 1PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 9 3 C 1S 0.12903 -0.02553 0.31916 0.11921 -0.03951 10 1PX -0.18547 0.24365 0.07944 0.08242 0.17915 11 1PY -0.15312 -0.21711 -0.02150 0.14662 0.18453 12 1PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 13 4 C 1S -0.19541 -0.28747 -0.18887 0.10076 -0.06091 14 1PX -0.04608 0.13130 0.06398 0.03160 0.29000 15 1PY -0.11383 0.16241 -0.23146 -0.14344 -0.05047 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S -0.08128 0.33571 -0.09526 -0.18135 -0.00946 18 1PX 0.18354 0.09159 0.25270 0.04773 0.08640 19 1PY 0.05710 0.12863 0.02615 -0.11918 -0.26580 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.30146 -0.02373 0.25498 0.11473 -0.05932 22 1PX 0.06677 -0.23343 -0.01443 0.08795 -0.22200 23 1PY 0.03037 0.20403 0.11290 -0.05198 -0.23120 24 1PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.37902 -0.02081 -0.13703 -0.28789 0.05222 26 1PX 0.04608 0.10536 0.06878 0.17726 -0.18583 27 1PY 0.12134 -0.10935 0.16577 -0.12013 -0.18984 28 1PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 29 8 C 1S -0.17319 0.08511 -0.14934 0.34070 0.00813 30 1PX 0.09614 0.11364 -0.08409 0.19601 -0.17571 31 1PY 0.24254 0.06315 -0.15698 -0.18053 0.15137 32 1PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 33 9 C 1S -0.36766 -0.17608 0.33412 -0.19039 -0.04708 34 1PX -0.03761 0.05564 -0.10781 0.32573 -0.08500 35 1PY -0.15705 -0.04071 0.02596 0.02976 0.13007 36 1PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 37 10 H 1S -0.09857 0.19124 -0.04915 -0.08575 -0.22734 38 11 H 1S 0.00384 -0.17689 -0.16680 -0.05463 -0.19630 39 12 H 1S 0.15790 -0.01326 0.14985 0.06297 -0.23727 40 13 H 1S -0.06760 -0.17162 -0.14663 0.00068 -0.21845 41 14 H 1S -0.03352 0.19183 -0.06969 -0.15593 -0.18645 42 15 H 1S 0.14750 -0.08856 -0.06448 -0.25823 0.09508 43 16 H 1S -0.07508 0.09159 -0.07613 0.29123 -0.14727 44 17 O 1S 0.31575 0.12616 -0.26365 0.10597 0.13432 45 1PX -0.00363 0.03731 -0.08304 0.21472 -0.02595 46 1PY -0.13654 -0.07515 0.18606 -0.07511 -0.20101 47 1PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 48 18 H 1S -0.16127 -0.11360 0.20842 -0.26502 0.05489 11 12 13 14 15 O O O O O Eigenvalues -- -0.62453 -0.62067 -0.58311 -0.56972 -0.54577 1 1 C 1S -0.00046 0.19717 -0.11007 0.01483 0.00000 2 1PX -0.07890 0.08588 -0.27320 -0.03106 0.00000 3 1PY -0.18640 0.02467 0.06414 -0.30941 -0.00000 4 1PZ 0.00000 -0.00000 0.00000 0.00000 0.05370 5 2 C 1S 0.03724 -0.20812 0.09914 -0.05042 -0.00000 6 1PX 0.16451 -0.06108 0.12801 0.34243 0.00000 7 1PY 0.08278 0.17917 -0.09056 0.06191 0.00000 8 1PZ 0.00000 -0.00000 0.00000 0.00000 0.07566 9 3 C 1S 0.01374 0.13787 -0.20957 -0.00464 0.00000 10 1PX -0.14347 -0.08641 -0.02853 -0.29354 -0.00000 11 1PY 0.10447 -0.15454 -0.02576 0.23194 0.00000 12 1PZ -0.00000 -0.00000 0.00000 0.00000 0.12495 13 4 C 1S -0.08422 -0.17390 0.10380 0.01141 -0.00000 14 1PX -0.01124 0.22121 -0.08538 -0.01801 0.00000 15 1PY -0.16987 0.04648 0.11992 -0.33392 -0.00000 16 1PZ 0.00000 -0.00000 0.00000 0.00000 0.07760 17 5 C 1S 0.04696 0.18499 -0.10858 0.01143 0.00000 18 1PX 0.17185 -0.08178 0.08531 0.33983 -0.00000 19 1PY 0.10140 0.02602 -0.28166 0.02788 0.00000 20 1PZ 0.00000 -0.00000 0.00000 0.00000 0.05447 21 6 C 1S -0.02438 -0.19546 0.12662 -0.00846 -0.00000 22 1PX -0.16685 -0.14179 -0.08226 -0.29585 0.00000 23 1PY 0.10124 -0.23569 -0.09314 0.18167 0.00000 24 1PZ 0.00000 -0.00000 -0.00000 -0.00000 0.04671 25 7 C 1S 0.06710 0.06024 0.10361 -0.05706 -0.00000 26 1PX -0.26907 0.23603 -0.06748 0.10342 0.00000 27 1PY 0.24981 0.12879 -0.04296 0.01179 0.00000 28 1PZ 0.00000 -0.00000 0.00000 0.00000 0.19785 29 8 C 1S -0.06403 -0.01366 -0.03308 0.10734 0.00000 30 1PX -0.20628 0.19289 0.16780 0.25073 0.00000 31 1PY -0.27481 -0.02544 0.10695 0.00371 -0.00000 32 1PZ 0.00000 -0.00000 0.00000 0.00000 0.28167 33 9 C 1S 0.00358 0.02341 -0.04304 -0.02664 -0.00000 34 1PX 0.43600 0.07043 0.05670 -0.21679 -0.00000 35 1PY 0.04473 -0.25440 -0.37983 -0.01809 0.00000 36 1PZ -0.00000 -0.00000 0.00000 -0.00000 0.58262 37 10 H 1S -0.00716 -0.23129 0.15241 0.03108 -0.00000 38 11 H 1S -0.02582 0.15550 -0.26284 0.03390 0.00000 39 12 H 1S -0.03805 -0.28618 -0.02107 -0.05262 0.00000 40 13 H 1S -0.05311 -0.23576 0.13992 -0.04197 -0.00000 41 14 H 1S 0.05425 0.12964 -0.27245 -0.05033 0.00000 42 15 H 1S 0.25460 -0.10798 0.09294 -0.09731 -0.00000 43 16 H 1S -0.09164 0.10111 0.07188 0.21879 0.00000 44 17 O 1S -0.02654 -0.18365 -0.20868 0.02084 0.00000 45 1PX 0.39867 -0.03011 -0.10186 -0.24439 0.00000 46 1PY 0.13151 0.32535 0.42772 -0.11061 -0.00000 47 1PZ -0.00000 -0.00000 0.00000 -0.00000 0.71182 48 18 H 1S -0.25214 -0.09125 -0.15034 0.12282 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.53283 -0.53083 -0.50961 -0.49100 -0.45768 1 1 C 1S 0.04293 -0.03724 -0.00000 0.01935 -0.01676 2 1PX -0.31134 0.28706 0.00000 0.04502 -0.21548 3 1PY -0.08499 -0.18217 0.00000 -0.07531 -0.27164 4 1PZ 0.00000 -0.00000 0.36210 0.00000 0.00000 5 2 C 1S 0.03532 -0.00522 -0.00000 -0.03106 0.00693 6 1PX -0.05132 -0.04010 -0.00000 0.06844 0.21752 7 1PY 0.43866 0.01100 -0.00000 -0.04313 0.26938 8 1PZ -0.00000 -0.00000 0.38627 0.00000 0.00000 9 3 C 1S 0.01025 0.02160 0.00000 0.02767 -0.00618 10 1PX 0.12446 0.16556 0.00000 -0.11233 -0.17185 11 1PY 0.05761 0.29797 0.00000 -0.14389 -0.18320 12 1PZ 0.00000 -0.00000 0.44319 0.00000 0.00000 13 4 C 1S -0.02102 0.05647 0.00000 0.04092 0.01384 14 1PX 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0.00000 0.00000 0.00000 0.00000 46 47 48 46 1PY 1.17790 47 1PZ 0.00000 1.31828 48 18 H 1S 0.00000 0.00000 0.91067 Gross orbital populations: 1 1 1 C 1S 1.21772 2 1PX 0.98901 3 1PY 0.92400 4 1PZ 1.00252 5 2 C 1S 1.21838 6 1PX 0.91406 7 1PY 0.98857 8 1PZ 0.98081 9 3 C 1S 1.19579 10 1PX 0.92041 11 1PY 0.92186 12 1PZ 1.02572 13 4 C 1S 1.21893 14 1PX 0.98895 15 1PY 0.91581 16 1PZ 0.98585 17 5 C 1S 1.21682 18 1PX 0.92803 19 1PY 0.98446 20 1PZ 1.00349 21 6 C 1S 1.21741 22 1PX 0.95416 23 1PY 0.96156 24 1PZ 0.98219 25 7 C 1S 1.22600 26 1PX 0.97641 27 1PY 0.92447 28 1PZ 0.92655 29 8 C 1S 1.24087 30 1PX 1.01690 31 1PY 0.94268 32 1PZ 1.04859 33 9 C 1S 1.24304 34 1PX 0.92953 35 1PY 0.89163 36 1PZ 0.72601 37 10 H 1S 0.86412 38 11 H 1S 0.86495 39 12 H 1S 0.86693 40 13 H 1S 0.86857 41 14 H 1S 0.86599 42 15 H 1S 0.87426 43 16 H 1S 0.84976 44 17 O 1S 1.90778 45 1PX 1.88160 46 1PY 1.17790 47 1PZ 1.31828 48 18 H 1S 0.91067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133246 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.101820 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.063780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132798 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115326 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.053424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.249050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.790212 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864121 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864946 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.868569 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865992 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.874264 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849765 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.285554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910669 Mulliken charges: 1 1 C -0.133246 2 C -0.101820 3 C -0.063780 4 C -0.109537 5 C -0.132798 6 C -0.115326 7 C -0.053424 8 C -0.249050 9 C 0.209788 10 H 0.135879 11 H 0.135054 12 H 0.133074 13 H 0.131431 14 H 0.134008 15 H 0.125736 16 H 0.150235 17 O -0.285554 18 H 0.089331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001808 2 C 0.034058 3 C -0.063780 4 C 0.021894 5 C 0.001210 6 C 0.017747 7 C 0.072312 8 C -0.098814 9 C 0.299118 17 O -0.285554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0962 Y= 3.4220 Z= 0.0000 Tot= 3.4233 N-N= 2.551208296415D+02 E-N=-4.415143800976D+02 KE=-3.261852948594D+01 Symmetry A' KE=-2.848463313024D+01 Symmetry A" KE=-4.133896355698D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.464918 -1.307313 2 O -1.446583 -1.234684 3 O -1.292199 -1.157213 4 O -1.170542 -1.063904 5 O -1.140632 -1.021579 6 O -0.946657 -0.847539 7 O -0.873225 -0.794177 8 O -0.832190 -0.747519 9 O -0.767128 -0.715074 10 O -0.666239 -0.612265 11 O -0.624530 -0.541310 12 O -0.620672 -0.581743 13 O -0.583114 -0.533626 14 O -0.569724 -0.477804 15 O -0.545773 -0.484125 16 O -0.532830 -0.489787 17 O -0.530829 -0.468766 18 O -0.509605 -0.466851 19 O -0.490996 -0.466079 20 O -0.457684 -0.412977 21 O -0.447260 -0.418880 22 O -0.420701 -0.399182 23 O -0.393926 -0.350075 24 O -0.366378 -0.366286 25 O -0.345807 -0.350506 26 V -0.025431 -0.267118 27 V 0.008313 -0.245794 28 V 0.024615 -0.231714 29 V 0.070064 -0.202446 30 V 0.099756 -0.196439 31 V 0.111746 -0.229700 32 V 0.128565 -0.250520 33 V 0.130231 -0.249006 34 V 0.138660 -0.244700 35 V 0.143325 -0.241929 36 V 0.145697 -0.252621 37 V 0.154234 -0.234213 38 V 0.155963 -0.222611 39 V 0.166391 -0.172072 40 V 0.174789 -0.194400 41 V 0.177478 -0.182326 42 V 0.181005 -0.151235 43 V 0.183782 -0.199019 44 V 0.194192 -0.153447 45 V 0.196801 -0.142530 46 V 0.199754 -0.128102 47 V 0.212235 -0.145056 48 V 0.235804 -0.053448 Total kinetic energy from orbitals=-3.261852948594D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017444678 0.001934013 0.000000000 2 6 0.016343784 -0.016713425 0.000000000 3 6 0.010053841 0.018953321 0.000000000 4 6 -0.015295967 0.002628885 0.000000000 5 6 -0.004061572 0.015379264 -0.000000000 6 6 0.007018023 0.010271470 -0.000000000 7 6 -0.033918189 -0.016331170 0.000000000 8 6 0.019046936 -0.017141396 -0.000000000 9 6 -0.015412091 -0.018451066 -0.000000000 10 1 -0.003797468 0.015224045 -0.000000000 11 1 -0.012259305 0.001426333 -0.000000000 12 1 -0.007104237 -0.010394777 -0.000000000 13 1 0.012036811 0.000282014 -0.000000000 14 1 0.005697924 -0.010963621 -0.000000000 15 1 0.009726444 -0.008677055 -0.000000000 16 1 -0.012005033 0.006846991 -0.000000000 17 8 -0.011249007 0.037972278 -0.000000000 18 1 0.017734429 -0.012246106 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037972278 RMS 0.012067474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039560529 RMS 0.008218871 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00865 0.01113 0.01113 0.01621 0.01844 Eigenvalues --- 0.01969 0.01993 0.02009 0.02056 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23471 0.25000 Eigenvalues --- 0.33180 0.35066 0.35290 0.35292 0.35598 Eigenvalues --- 0.35697 0.35707 0.35710 0.35809 0.36206 Eigenvalues --- 0.40897 0.41399 0.44471 0.45510 0.45893 Eigenvalues --- 0.46299 0.55977 0.95337 RFO step: Lambda=-1.35812888D-02 EMin= 8.65471261D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04647311 RMS(Int)= 0.00043178 Iteration 2 RMS(Cart)= 0.00059256 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001321 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64356 -0.00520 0.00000 -0.01135 -0.01136 2.63220 R2 2.63747 -0.00028 0.00000 0.00018 0.00016 2.63763 R3 2.04558 0.01233 0.00000 0.03328 0.03328 2.07886 R4 2.67067 -0.01680 0.00000 -0.03862 -0.03860 2.63207 R5 2.03760 0.01522 0.00000 0.04052 0.04052 2.07812 R6 2.65873 -0.00698 0.00000 -0.01602 -0.01599 2.64274 R7 2.82037 -0.03807 0.00000 -0.11021 -0.11021 2.71016 R8 2.64146 -0.00491 0.00000 -0.01003 -0.01002 2.63143 R9 2.04715 0.01196 0.00000 0.03236 0.03236 2.07951 R10 2.63661 -0.00069 0.00000 -0.00035 -0.00037 2.63624 R11 2.04542 0.01235 0.00000 0.03332 0.03332 2.07874 R12 2.04537 0.01259 0.00000 0.03397 0.03397 2.07933 R13 2.54274 -0.00226 0.00000 -0.00394 -0.00394 2.53880 R14 2.05568 0.01102 0.00000 0.03025 0.03025 2.08593 R15 2.78507 -0.00034 0.00000 -0.00092 -0.00092 2.78415 R16 2.04382 0.01324 0.00000 0.03562 0.03562 2.07944 R17 2.30566 0.03956 0.00000 0.04091 0.04091 2.34657 R18 2.05204 0.01963 0.00000 0.05357 0.05357 2.10562 A1 2.09915 -0.00022 0.00000 0.00038 0.00034 2.09949 A2 2.09262 -0.00044 0.00000 -0.00336 -0.00334 2.08928 A3 2.09142 0.00066 0.00000 0.00298 0.00300 2.09442 A4 2.09920 -0.00046 0.00000 -0.00452 -0.00451 2.09469 A5 2.05820 0.00410 0.00000 0.02459 0.02458 2.08278 A6 2.12579 -0.00365 0.00000 -0.02006 -0.02007 2.10572 A7 2.07186 0.00545 0.00000 0.01753 0.01758 2.08944 A8 2.14795 -0.00554 0.00000 -0.01943 -0.01945 2.12850 A9 2.06338 0.00008 0.00000 0.00189 0.00187 2.06525 A10 2.10532 -0.00131 0.00000 -0.00618 -0.00614 2.09918 A11 2.10021 -0.00079 0.00000 -0.00523 -0.00525 2.09496 A12 2.07766 0.00210 0.00000 0.01141 0.01139 2.08905 A13 2.09678 -0.00159 0.00000 -0.00348 -0.00349 2.09329 A14 2.09332 0.00039 0.00000 -0.00059 -0.00058 2.09274 A15 2.09309 0.00120 0.00000 0.00406 0.00407 2.09716 A16 2.09408 -0.00187 0.00000 -0.00374 -0.00379 2.09029 A17 2.09461 0.00092 0.00000 0.00180 0.00183 2.09644 A18 2.09450 0.00095 0.00000 0.00194 0.00196 2.09646 A19 2.17282 -0.00087 0.00000 -0.00371 -0.00371 2.16911 A20 2.04895 -0.00673 0.00000 -0.03939 -0.03939 2.00957 A21 2.06141 0.00759 0.00000 0.04310 0.04310 2.10451 A22 2.10266 0.00368 0.00000 0.01575 0.01575 2.11841 A23 2.12379 0.00222 0.00000 0.01549 0.01549 2.13928 A24 2.05673 -0.00589 0.00000 -0.03124 -0.03124 2.02549 A25 2.09402 0.00891 0.00000 0.03815 0.03815 2.13217 A26 2.10447 -0.01357 0.00000 -0.07160 -0.07160 2.03287 A27 2.08470 0.00466 0.00000 0.03345 0.03345 2.11815 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039561 0.000450 NO RMS Force 0.008219 0.000300 NO Maximum Displacement 0.154301 0.001800 NO RMS Displacement 0.046775 0.001200 NO Predicted change in Energy=-7.072665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.689670 -0.387233 0.000000 2 6 0 -2.896646 0.757881 0.000000 3 6 0 -1.508473 0.644070 0.000000 4 6 0 -0.916809 -0.623080 0.000000 5 6 0 -1.709466 -1.767954 0.000000 6 6 0 -3.099691 -1.652184 0.000000 7 6 0 -0.652574 1.794823 0.000000 8 6 0 -1.091701 3.064505 0.000000 9 6 0 -0.153653 4.200597 0.000000 10 1 0 -3.378063 1.746601 0.000000 11 1 0 -4.785573 -0.291418 0.000000 12 1 0 -3.728905 -2.554863 0.000000 13 1 0 0.179426 -0.719053 0.000000 14 1 0 -1.237660 -2.761659 0.000000 15 1 0 0.429087 1.574733 0.000000 16 1 0 -2.161717 3.321268 0.000000 17 8 0 -0.543342 5.379619 0.000000 18 1 0 0.931721 3.948598 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392901 0.000000 3 C 2.412717 1.392830 0.000000 4 C 2.782872 2.413877 1.398476 0.000000 5 C 2.414042 2.790920 2.420384 1.392495 0.000000 6 C 1.395771 2.418603 2.793700 2.413303 1.395037 7 C 3.739695 2.472066 1.434154 2.432298 3.716235 8 C 4.320178 2.928881 2.456055 3.691730 4.871786 9 C 5.792374 4.401852 3.805840 4.883673 6.167994 10 H 2.156466 1.099696 2.170470 3.416600 3.890541 11 H 1.100084 2.160804 3.408008 3.882954 3.412125 12 H 2.167985 3.415688 3.894032 3.411695 2.167339 13 H 3.883299 3.412265 2.169587 1.100429 2.160581 14 H 3.413246 3.890937 3.416479 2.162514 1.100023 15 H 4.562178 3.424579 2.149482 2.577173 3.968245 16 H 4.010937 2.666660 2.755742 4.136142 5.109277 17 O 6.569320 5.186377 4.832898 6.014306 7.242075 18 H 6.336930 4.983680 4.107852 4.931257 6.297208 6 7 8 9 10 6 C 0.000000 7 C 4.227321 0.000000 8 C 5.126323 1.343475 0.000000 9 C 6.552419 2.456963 1.473309 0.000000 10 H 3.410166 2.725916 2.639001 4.052027 0.000000 11 H 2.166537 4.629696 4.990683 6.452355 2.476814 12 H 1.100335 5.327624 6.207426 7.643210 4.315748 13 H 3.409303 2.647980 3.991375 4.930912 4.328415 14 H 2.167509 4.593893 5.827992 7.046139 4.990564 15 H 4.781764 1.103825 2.128900 2.689748 3.811027 16 H 5.061129 2.146519 1.100391 2.192154 1.989742 17 O 7.482057 3.586460 2.379170 1.241754 4.608087 18 H 6.900800 2.673711 2.208134 1.114243 4.839734 11 12 13 14 15 11 H 0.000000 12 H 2.497945 0.000000 13 H 4.983382 4.318015 0.000000 14 H 4.323168 2.499813 2.486036 0.000000 15 H 5.538520 5.860244 2.307333 4.645680 0.000000 16 H 4.464988 6.081528 4.669597 6.152713 3.124523 17 O 7.082174 8.550077 6.141351 8.170831 3.927184 18 H 7.117948 8.001027 4.727886 7.052216 2.426494 16 17 18 16 H 0.000000 17 O 2.618386 0.000000 18 H 3.156406 2.055148 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327874 1.191413 0.000000 2 6 0 1.346912 0.202532 0.000000 3 6 0 0.000000 0.557217 0.000000 4 6 0 -0.361083 1.908274 0.000000 5 6 0 0.619475 2.896984 0.000000 6 6 0 1.968067 2.540011 0.000000 7 6 0 -1.043855 -0.426228 0.000000 8 6 0 -0.833404 -1.753117 0.000000 9 6 0 -1.955581 -2.707768 0.000000 10 1 0 1.648110 -0.855112 0.000000 11 1 0 3.390162 0.905530 0.000000 12 1 0 2.745366 3.318820 0.000000 13 1 0 -1.423670 2.194371 0.000000 14 1 0 0.328612 3.957856 0.000000 15 1 0 -2.070398 -0.020472 0.000000 16 1 0 0.175264 -2.192946 0.000000 17 8 0 -1.777960 -3.936752 0.000000 18 1 0 -2.980202 -2.269945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7666059 0.5947011 0.5287341 Standard basis: VSTO-1G (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0193825510 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Initial guess from the checkpoint file: "cinnamaldehyde-AM1-5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999871 0.000000 0.000000 0.016088 Ang= 1.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 2 Cut=1.00D-07 Err=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.955783017577E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001859496 -0.002750022 0.000000000 2 6 -0.012194662 -0.002640214 0.000000000 3 6 0.001015064 -0.005663005 0.000000000 4 6 0.001608076 -0.011178140 -0.000000000 5 6 0.000464803 -0.000681188 -0.000000000 6 6 -0.001344482 0.000773958 -0.000000000 7 6 0.006260554 0.017067386 -0.000000000 8 6 0.008904226 0.005342030 -0.000000000 9 6 -0.009986910 0.011979650 0.000000000 10 1 -0.000836646 0.000203838 -0.000000000 11 1 -0.000150212 -0.000226525 -0.000000000 12 1 0.000140799 0.000288379 0.000000000 13 1 0.000335323 -0.000027499 -0.000000000 14 1 -0.000188620 -0.000049515 -0.000000000 15 1 0.002629731 0.001065248 -0.000000000 16 1 0.000172739 0.001985803 -0.000000000 17 8 0.006212611 -0.015878337 -0.000000000 18 1 -0.001182897 0.000388154 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017067386 RMS 0.004939164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025376816 RMS 0.004406611 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-03 DEPred=-7.07D-03 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1114D-01 Trust test= 6.61D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01113 0.01113 0.01627 0.01886 Eigenvalues --- 0.01969 0.02012 0.02015 0.02057 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.15192 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16131 0.21125 0.22000 Eigenvalues --- 0.22000 0.22000 0.22277 0.23665 0.25063 Eigenvalues --- 0.32298 0.35088 0.35168 0.35438 0.35625 Eigenvalues --- 0.35701 0.35709 0.35784 0.36124 0.37911 Eigenvalues --- 0.41318 0.44290 0.44731 0.45814 0.46279 Eigenvalues --- 0.54326 0.56632 1.04360 RFO step: Lambda=-1.51046544D-03 EMin= 8.65471261D-03 Quartic linear search produced a step of -0.24152. Iteration 1 RMS(Cart)= 0.03577785 RMS(Int)= 0.00024150 Iteration 2 RMS(Cart)= 0.00032463 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000560 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00269 0.00274 0.00039 0.00313 2.63534 R2 2.63763 -0.00114 -0.00004 -0.00259 -0.00264 2.63499 R3 2.07886 0.00013 -0.00804 0.01256 0.00452 2.08338 R4 2.63207 0.01478 0.00932 0.01251 0.02185 2.65391 R5 2.07812 0.00055 -0.00979 0.01609 0.00630 2.08443 R6 2.64274 0.01142 0.00386 0.01437 0.01825 2.66098 R7 2.71016 0.02538 0.02662 0.01686 0.04347 2.75363 R8 2.63143 0.00115 0.00242 -0.00185 0.00057 2.63200 R9 2.07951 0.00034 -0.00781 0.01266 0.00484 2.08435 R10 2.63624 0.00105 0.00009 0.00069 0.00077 2.63700 R11 2.07874 -0.00004 -0.00805 0.01222 0.00417 2.08292 R12 2.07933 -0.00032 -0.00820 0.01187 0.00366 2.08300 R13 2.53880 0.00226 0.00095 0.00163 0.00258 2.54138 R14 2.08593 0.00236 -0.00731 0.01626 0.00896 2.09489 R15 2.78415 -0.00586 0.00022 -0.01288 -0.01266 2.77149 R16 2.07944 0.00030 -0.00860 0.01377 0.00517 2.08460 R17 2.34657 -0.01703 -0.00988 0.00107 -0.00882 2.33776 R18 2.10562 -0.00124 -0.01294 0.01714 0.00420 2.10981 A1 2.09949 0.00081 -0.00008 0.00099 0.00090 2.10039 A2 2.08928 -0.00016 0.00081 -0.00058 0.00023 2.08951 A3 2.09442 -0.00065 -0.00072 -0.00041 -0.00113 2.09328 A4 2.09469 0.00150 0.00109 0.00510 0.00620 2.10089 A5 2.08278 -0.00144 -0.00594 0.00301 -0.00293 2.07985 A6 2.10572 -0.00006 0.00485 -0.00811 -0.00327 2.10245 A7 2.08944 -0.00714 -0.00425 -0.01203 -0.01626 2.07318 A8 2.12850 0.00565 0.00470 0.00827 0.01295 2.14145 A9 2.06525 0.00148 -0.00045 0.00376 0.00330 2.06855 A10 2.09918 0.00140 0.00148 0.00354 0.00504 2.10421 A11 2.09496 -0.00070 0.00127 -0.00506 -0.00380 2.09117 A12 2.08905 -0.00070 -0.00275 0.00152 -0.00124 2.08781 A13 2.09329 0.00182 0.00084 0.00237 0.00320 2.09649 A14 2.09274 -0.00071 0.00014 -0.00117 -0.00102 2.09172 A15 2.09716 -0.00111 -0.00098 -0.00120 -0.00218 2.09498 A16 2.09029 0.00161 0.00091 0.00003 0.00092 2.09121 A17 2.09644 -0.00085 -0.00044 -0.00028 -0.00071 2.09572 A18 2.09646 -0.00075 -0.00047 0.00025 -0.00021 2.09625 A19 2.16911 0.00868 0.00090 0.02827 0.02916 2.19827 A20 2.00957 -0.00270 0.00951 -0.02271 -0.01319 1.99637 A21 2.10451 -0.00597 -0.01041 -0.00556 -0.01597 2.08854 A22 2.11841 0.00030 -0.00380 0.00705 0.00324 2.12165 A23 2.13928 0.00190 -0.00374 0.01530 0.01156 2.15084 A24 2.02549 -0.00220 0.00754 -0.02235 -0.01480 2.01069 A25 2.13217 0.00136 -0.00922 0.01920 0.00999 2.14216 A26 2.03287 -0.00056 0.01729 -0.02975 -0.01246 2.02041 A27 2.11815 -0.00079 -0.00808 0.01055 0.00247 2.12062 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025377 0.000450 NO RMS Force 0.004407 0.000300 NO Maximum Displacement 0.145590 0.001800 NO RMS Displacement 0.035699 0.001200 NO Predicted change in Energy=-1.306166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706511 -0.421730 0.000000 2 6 0 -2.928729 0.735789 0.000000 3 6 0 -1.526998 0.649399 0.000000 4 6 0 -0.926157 -0.624110 0.000000 5 6 0 -1.708613 -1.776344 0.000000 6 6 0 -3.100554 -1.677556 0.000000 7 6 0 -0.665923 1.824927 0.000000 8 6 0 -1.077603 3.105206 0.000000 9 6 0 -0.122921 4.218548 0.000000 10 1 0 -3.428375 1.719167 0.000000 11 1 0 -4.806057 -0.341403 0.000000 12 1 0 -3.719579 -2.589596 0.000000 13 1 0 0.173348 -0.711744 0.000000 14 1 0 -1.225877 -2.767243 0.000000 15 1 0 0.419060 1.597488 0.000000 16 1 0 -2.141075 3.398311 0.000000 17 8 0 -0.477388 5.403766 0.000000 18 1 0 0.956244 3.932375 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394559 0.000000 3 C 2.428496 1.404390 0.000000 4 C 2.787710 2.420665 1.408132 0.000000 5 C 2.413830 2.792758 2.432532 1.392796 0.000000 6 C 1.394375 2.419455 2.809057 2.416144 1.395442 7 C 3.780561 2.511277 1.457160 2.462824 3.749180 8 C 4.398913 3.006793 2.496586 3.732389 4.922164 9 C 5.862960 4.472379 3.835395 4.908821 6.201060 10 H 2.158889 1.103032 2.181660 3.428125 3.895662 11 H 1.102476 2.164418 3.425480 3.890186 3.413680 12 H 2.167905 3.418132 3.911330 3.415603 2.169185 13 H 3.890683 3.423190 2.178047 1.102992 2.162209 14 H 3.413938 3.894989 3.429886 2.163990 1.102232 15 H 4.593211 3.456909 2.164721 2.597134 3.988701 16 H 4.128354 2.776584 2.816665 4.201891 5.192694 17 O 6.660604 5.272483 4.868848 6.044558 7.284908 18 H 6.379617 5.031021 4.116360 4.930008 6.300074 6 7 8 9 10 6 C 0.000000 7 C 4.265538 0.000000 8 C 5.192990 1.344840 0.000000 9 C 6.605327 2.454440 1.466611 0.000000 10 H 3.412506 2.764476 2.728962 4.144024 0.000000 11 H 2.166574 4.672654 5.077449 6.536430 2.478701 12 H 1.102274 5.367758 6.277803 7.699791 4.318592 13 H 3.413390 2.671904 4.016713 4.939185 4.345312 14 H 2.168371 4.626183 5.874320 7.072325 4.997887 15 H 4.807661 1.108566 2.124432 2.676509 3.849359 16 H 5.165755 2.156759 1.103125 2.178471 2.115813 17 O 7.551565 3.583802 2.375634 1.237089 4.720656 18 H 6.923073 2.659467 2.195619 1.116464 4.911535 11 12 13 14 15 11 H 0.000000 12 H 2.496959 0.000000 13 H 4.993158 4.322176 0.000000 14 H 4.324626 2.500022 2.486545 0.000000 15 H 5.573253 5.887275 2.322268 4.664407 0.000000 16 H 4.592122 6.192471 4.716895 6.233108 3.130057 17 O 7.193354 8.625870 6.150034 8.205219 3.910418 18 H 7.174210 8.024925 4.709645 7.046029 2.395884 16 17 18 16 H 0.000000 17 O 2.605706 0.000000 18 H 3.143026 2.054335 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305715 1.313529 0.000000 2 6 0 1.376676 0.273489 0.000000 3 6 0 0.000000 0.551116 0.000000 4 6 0 -0.420691 1.894937 0.000000 5 6 0 0.512254 2.929100 0.000000 6 6 0 1.877534 2.640534 0.000000 7 6 0 -1.014014 -0.495350 0.000000 8 6 0 -0.781628 -1.819960 0.000000 9 6 0 -1.879847 -2.792001 0.000000 10 1 0 1.736877 -0.769072 0.000000 11 1 0 3.383886 1.083310 0.000000 12 1 0 2.615680 3.459160 0.000000 13 1 0 -1.497821 2.132388 0.000000 14 1 0 0.169833 3.976795 0.000000 15 1 0 -2.057604 -0.121402 0.000000 16 1 0 0.231657 -2.256007 0.000000 17 8 0 -1.691109 -4.014608 0.000000 18 1 0 -2.909626 -2.360670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7863778 0.5830033 0.5197012 Standard basis: VSTO-1G (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.1146270637 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Initial guess from the checkpoint file: "cinnamaldehyde-AM1-5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.000000 -0.000000 -0.017614 Ang= -2.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 13 Cut=1.00D-07 Err=1.68D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.859876806248E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520245 0.000484109 0.000000000 2 6 0.001490772 0.000541180 0.000000000 3 6 0.001132906 0.001597767 0.000000000 4 6 -0.000420281 0.001102244 0.000000000 5 6 0.000993313 0.000173680 -0.000000000 6 6 -0.000817960 -0.000770904 -0.000000000 7 6 -0.004214162 -0.000302777 -0.000000000 8 6 -0.000045728 -0.004061582 0.000000000 9 6 -0.000786095 0.006284835 -0.000000000 10 1 0.001602619 -0.001205138 -0.000000000 11 1 0.001533159 -0.000031309 -0.000000000 12 1 0.000944005 0.001264274 -0.000000000 13 1 -0.001640245 0.000416089 0.000000000 14 1 -0.000690321 0.001338264 -0.000000000 15 1 -0.000725280 0.000374569 -0.000000000 16 1 0.000590953 -0.001261800 -0.000000000 17 8 0.002827692 -0.007384587 -0.000000000 18 1 -0.001255103 0.001441085 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007384587 RMS 0.001762655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007885181 RMS 0.001544615 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.59D-04 DEPred=-1.31D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 8.4853D-01 2.2584D-01 Trust test= 7.34D-01 RLast= 7.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01113 0.01113 0.01621 0.01883 Eigenvalues --- 0.01969 0.02011 0.02027 0.02057 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.15292 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16125 0.16343 0.20496 0.22000 Eigenvalues --- 0.22000 0.22021 0.22462 0.23554 0.25264 Eigenvalues --- 0.33779 0.35157 0.35331 0.35622 0.35699 Eigenvalues --- 0.35706 0.35738 0.35985 0.36299 0.38105 Eigenvalues --- 0.41305 0.44221 0.44715 0.45725 0.46274 Eigenvalues --- 0.54285 0.73835 0.99922 RFO step: Lambda=-1.73934250D-04 EMin= 8.65471261D-03 Quartic linear search produced a step of -0.19697. Iteration 1 RMS(Cart)= 0.01066375 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 -0.00134 -0.00062 -0.00111 -0.00173 2.63360 R2 2.63499 -0.00075 0.00052 -0.00170 -0.00118 2.63381 R3 2.08338 -0.00153 -0.00089 -0.00270 -0.00359 2.07979 R4 2.65391 -0.00377 -0.00430 -0.00007 -0.00437 2.64954 R5 2.08443 -0.00180 -0.00124 -0.00289 -0.00413 2.08030 R6 2.66098 -0.00314 -0.00359 -0.00026 -0.00386 2.65712 R7 2.75363 -0.00609 -0.00856 0.00004 -0.00852 2.74511 R8 2.63200 -0.00150 -0.00011 -0.00205 -0.00216 2.62984 R9 2.08435 -0.00167 -0.00095 -0.00289 -0.00384 2.08051 R10 2.63700 -0.00044 -0.00015 -0.00028 -0.00043 2.63657 R11 2.08292 -0.00151 -0.00082 -0.00273 -0.00356 2.07936 R12 2.08300 -0.00158 -0.00072 -0.00303 -0.00375 2.07925 R13 2.54138 -0.00515 -0.00051 -0.00604 -0.00655 2.53483 R14 2.09489 -0.00079 -0.00176 0.00003 -0.00173 2.09315 R15 2.77149 0.00077 0.00249 -0.00166 0.00083 2.77233 R16 2.08460 -0.00090 -0.00102 -0.00128 -0.00229 2.08231 R17 2.33776 -0.00789 0.00174 -0.00930 -0.00757 2.33019 R18 2.10981 -0.00158 -0.00083 -0.00336 -0.00419 2.10563 A1 2.10039 -0.00049 -0.00018 -0.00099 -0.00116 2.09922 A2 2.08951 0.00016 -0.00005 0.00035 0.00030 2.08982 A3 2.09328 0.00033 0.00022 0.00064 0.00086 2.09415 A4 2.10089 0.00025 -0.00122 0.00210 0.00088 2.10176 A5 2.07985 0.00079 0.00058 0.00268 0.00326 2.08311 A6 2.10245 -0.00105 0.00064 -0.00478 -0.00413 2.09832 A7 2.07318 0.00106 0.00320 -0.00207 0.00112 2.07431 A8 2.14145 -0.00212 -0.00255 -0.00220 -0.00475 2.13670 A9 2.06855 0.00106 -0.00065 0.00428 0.00363 2.07218 A10 2.10421 -0.00022 -0.00099 0.00035 -0.00065 2.10356 A11 2.09117 -0.00019 0.00075 -0.00164 -0.00089 2.09028 A12 2.08781 0.00041 0.00024 0.00129 0.00154 2.08934 A13 2.09649 -0.00015 -0.00063 0.00091 0.00028 2.09677 A14 2.09172 0.00011 0.00020 -0.00009 0.00011 2.09182 A15 2.09498 0.00004 0.00043 -0.00082 -0.00039 2.09459 A16 2.09121 -0.00045 -0.00018 -0.00029 -0.00047 2.09074 A17 2.09572 0.00030 0.00014 0.00043 0.00057 2.09629 A18 2.09625 0.00015 0.00004 -0.00014 -0.00010 2.09615 A19 2.19827 -0.00195 -0.00574 0.00079 -0.00495 2.19332 A20 1.99637 0.00120 0.00260 0.00203 0.00463 2.00100 A21 2.08854 0.00075 0.00315 -0.00282 0.00033 2.08887 A22 2.12165 0.00063 -0.00064 0.00255 0.00191 2.12356 A23 2.15084 -0.00142 -0.00228 -0.00384 -0.00611 2.14473 A24 2.01069 0.00079 0.00292 0.00129 0.00421 2.01490 A25 2.14216 0.00017 -0.00197 0.00218 0.00021 2.14237 A26 2.02041 0.00104 0.00245 0.00369 0.00614 2.02655 A27 2.12062 -0.00122 -0.00049 -0.00586 -0.00635 2.11427 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007885 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.044587 0.001800 NO RMS Displacement 0.010668 0.001200 NO Predicted change in Energy=-1.405368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702440 -0.413261 0.000000 2 6 0 -2.919171 0.739446 0.000000 3 6 0 -1.520136 0.647156 0.000000 4 6 0 -0.924234 -0.626416 0.000000 5 6 0 -1.710467 -1.774688 0.000000 6 6 0 -3.101819 -1.670958 0.000000 7 6 0 -0.662233 1.819419 0.000000 8 6 0 -1.079726 3.094169 0.000000 9 6 0 -0.132906 4.214782 0.000000 10 1 0 -3.409516 1.725055 0.000000 11 1 0 -4.799686 -0.327703 0.000000 12 1 0 -3.722880 -2.579209 0.000000 13 1 0 0.173039 -0.716423 0.000000 14 1 0 -1.232469 -2.765792 0.000000 15 1 0 0.422990 1.597658 0.000000 16 1 0 -2.145325 3.374716 0.000000 17 8 0 -0.494588 5.393630 0.000000 18 1 0 0.947858 3.943670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393644 0.000000 3 C 2.426301 1.402076 0.000000 4 C 2.786371 2.417717 1.406089 0.000000 5 C 2.412766 2.789594 2.429312 1.391650 0.000000 6 C 1.393752 2.417313 2.806310 2.415149 1.395214 7 C 3.771965 2.502022 1.452652 2.459828 3.743849 8 C 4.379577 2.988023 2.486330 3.723833 4.909543 9 C 5.844686 4.454350 3.827840 4.905446 6.193743 10 H 2.158286 1.100847 2.175229 3.421409 3.890369 11 H 1.100577 2.162208 3.421374 3.886947 3.411311 12 H 2.166044 3.414589 3.906599 3.412597 2.167270 13 H 3.887318 3.417795 2.173980 1.100959 2.160445 14 H 3.411035 3.889943 3.425050 2.161467 1.100350 15 H 4.589440 3.450590 2.163144 2.600292 3.990534 16 H 4.095531 2.746541 2.798293 4.183315 5.167733 17 O 6.634026 5.247860 4.856003 6.035359 7.270705 18 H 6.372450 5.022049 4.118009 4.938666 6.306054 6 7 8 9 10 6 C 0.000000 7 C 4.258440 0.000000 8 C 5.176417 1.341376 0.000000 9 C 6.592145 2.453151 1.467052 0.000000 10 H 3.409923 2.748903 2.702294 4.115205 0.000000 11 H 2.164968 4.661400 5.054435 6.512527 2.479191 12 H 1.100290 5.358684 6.258873 7.684154 4.315656 13 H 3.411134 2.669864 4.011238 4.940686 4.335379 14 H 2.166364 4.620534 5.861952 7.066644 4.990715 15 H 4.807091 1.107649 2.120778 2.675511 3.834622 16 H 5.135533 2.149073 1.101911 2.180720 2.078355 17 O 7.530342 3.578141 2.372743 1.233085 4.685643 18 H 6.922711 2.665490 2.198351 1.114249 4.889679 11 12 13 14 15 11 H 0.000000 12 H 2.495755 0.000000 13 H 4.987896 4.318352 0.000000 14 H 4.320801 2.497391 2.485029 0.000000 15 H 5.566270 5.885105 2.327541 4.666931 0.000000 16 H 4.555605 6.159375 4.702365 6.207991 3.123168 17 O 7.160134 8.601630 6.146420 8.192719 3.905299 18 H 7.160928 8.022702 4.724068 7.054836 2.404009 16 17 18 16 H 0.000000 17 O 2.607863 0.000000 18 H 3.145074 2.045247 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317128 1.272758 0.000000 2 6 0 1.369174 0.251178 0.000000 3 6 0 -0.000000 0.553139 0.000000 4 6 0 -0.397277 1.901937 0.000000 5 6 0 0.552940 2.918686 0.000000 6 6 0 1.912795 2.606572 0.000000 7 6 0 -1.024683 -0.476532 0.000000 8 6 0 -0.803956 -1.799623 0.000000 9 6 0 -1.908762 -2.764841 0.000000 10 1 0 1.705471 -0.797043 0.000000 11 1 0 3.388970 1.022908 0.000000 12 1 0 2.663572 3.410917 0.000000 13 1 0 -1.468475 2.156189 0.000000 14 1 0 0.229676 3.970479 0.000000 15 1 0 -2.064123 -0.093844 0.000000 16 1 0 0.207230 -2.237471 0.000000 17 8 0 -1.728765 -3.984717 0.000000 18 1 0 -2.936361 -2.334037 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7881160 0.5860985 0.5221800 Standard basis: VSTO-1G (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.4228248805 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Initial guess from the checkpoint file: "cinnamaldehyde-AM1-5.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.000000 0.000000 0.006518 Ang= 0.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 13 Cut=1.00D-07 Err=5.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.846075956841E-02 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581230 0.000187410 0.000000000 2 6 -0.000359562 0.000367626 0.000000000 3 6 0.000705685 0.000051654 0.000000000 4 6 0.000258902 0.000086370 0.000000000 5 6 0.000392725 -0.000331487 -0.000000000 6 6 -0.000413126 -0.000584568 -0.000000000 7 6 -0.000310981 -0.001238765 0.000000000 8 6 -0.000201533 0.000271276 -0.000000000 9 6 0.000317568 -0.000001724 -0.000000000 10 1 0.000200432 -0.000122463 -0.000000000 11 1 0.000205782 0.000017263 -0.000000000 12 1 0.000158284 0.000132712 -0.000000000 13 1 -0.000161637 0.000132425 0.000000000 14 1 -0.000109811 0.000106802 -0.000000000 15 1 0.000001344 -0.000012275 -0.000000000 16 1 -0.000072734 -0.000012589 -0.000000000 17 8 -0.000253266 0.001154568 -0.000000000 18 1 0.000223160 -0.000204234 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238765 RMS 0.000320221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178072 RMS 0.000251734 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-04 DEPred=-1.41D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1538D-02 Trust test= 9.82D-01 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01113 0.01113 0.01622 0.01881 Eigenvalues --- 0.01969 0.02012 0.02022 0.02057 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.14983 0.15866 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16101 0.16203 0.19983 0.21932 Eigenvalues --- 0.22000 0.22021 0.22414 0.23585 0.25132 Eigenvalues --- 0.32823 0.34958 0.35340 0.35625 0.35700 Eigenvalues --- 0.35703 0.35731 0.36080 0.36223 0.37948 Eigenvalues --- 0.41310 0.44400 0.44870 0.45852 0.46320 Eigenvalues --- 0.55285 0.75249 1.09780 RFO step: Lambda=-9.24395928D-06 EMin= 8.65471261D-03 Quartic linear search produced a step of -0.04764. Iteration 1 RMS(Cart)= 0.00111750 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.00D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00029 0.00008 0.00046 0.00054 2.63415 R2 2.63381 0.00048 0.00006 0.00089 0.00094 2.63475 R3 2.07979 -0.00020 0.00017 -0.00088 -0.00071 2.07908 R4 2.64954 0.00033 0.00021 0.00040 0.00061 2.65015 R5 2.08030 -0.00020 0.00020 -0.00091 -0.00071 2.07959 R6 2.65712 -0.00002 0.00018 -0.00034 -0.00016 2.65696 R7 2.74511 -0.00021 0.00041 -0.00112 -0.00071 2.74440 R8 2.62984 0.00030 0.00010 0.00039 0.00049 2.63033 R9 2.08051 -0.00017 0.00018 -0.00082 -0.00064 2.07987 R10 2.63657 0.00046 0.00002 0.00091 0.00093 2.63750 R11 2.07936 -0.00014 0.00017 -0.00072 -0.00055 2.07881 R12 2.07925 -0.00020 0.00018 -0.00089 -0.00071 2.07854 R13 2.53483 0.00114 0.00031 0.00130 0.00161 2.53644 R14 2.09315 0.00000 0.00008 -0.00013 -0.00004 2.09311 R15 2.77233 0.00091 -0.00004 0.00243 0.00239 2.77472 R16 2.08231 0.00007 0.00011 -0.00004 0.00007 2.08238 R17 2.33019 0.00118 0.00036 0.00037 0.00073 2.33092 R18 2.10563 0.00027 0.00020 0.00029 0.00049 2.10612 A1 2.09922 -0.00008 0.00006 -0.00034 -0.00028 2.09894 A2 2.08982 0.00001 -0.00001 -0.00005 -0.00007 2.08975 A3 2.09415 0.00007 -0.00004 0.00039 0.00035 2.09450 A4 2.10176 0.00005 -0.00004 0.00031 0.00027 2.10203 A5 2.08311 0.00010 -0.00016 0.00095 0.00080 2.08390 A6 2.09832 -0.00015 0.00020 -0.00127 -0.00107 2.09725 A7 2.07431 0.00005 -0.00005 0.00007 0.00002 2.07432 A8 2.13670 -0.00013 0.00023 -0.00079 -0.00056 2.13614 A9 2.07218 0.00008 -0.00017 0.00072 0.00054 2.07272 A10 2.10356 0.00004 0.00003 0.00004 0.00007 2.10364 A11 2.09028 -0.00014 0.00004 -0.00087 -0.00082 2.08945 A12 2.08934 0.00010 -0.00007 0.00083 0.00075 2.09010 A13 2.09677 0.00001 -0.00001 0.00013 0.00012 2.09689 A14 2.09182 0.00005 -0.00001 0.00029 0.00028 2.09210 A15 2.09459 -0.00006 0.00002 -0.00042 -0.00040 2.09419 A16 2.09074 -0.00007 0.00002 -0.00022 -0.00019 2.09055 A17 2.09629 0.00009 -0.00003 0.00048 0.00045 2.09674 A18 2.09615 -0.00002 0.00000 -0.00026 -0.00026 2.09589 A19 2.19332 0.00025 0.00024 0.00076 0.00099 2.19431 A20 2.00100 -0.00014 -0.00022 -0.00019 -0.00042 2.00058 A21 2.08887 -0.00011 -0.00002 -0.00056 -0.00058 2.08829 A22 2.12356 0.00040 -0.00009 0.00188 0.00179 2.12535 A23 2.14473 -0.00023 0.00029 -0.00156 -0.00127 2.14346 A24 2.01490 -0.00017 -0.00020 -0.00032 -0.00052 2.01438 A25 2.14237 0.00025 -0.00001 0.00113 0.00112 2.14348 A26 2.02655 -0.00028 -0.00029 -0.00084 -0.00114 2.02541 A27 2.11427 0.00003 0.00030 -0.00028 0.00002 2.11429 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.005038 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-4.963838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703059 -0.413487 0.000000 2 6 0 -2.919023 0.739046 0.000000 3 6 0 -1.519690 0.646381 0.000000 4 6 0 -0.924123 -0.627255 0.000000 5 6 0 -1.710691 -1.775613 0.000000 6 6 0 -3.102528 -1.671779 0.000000 7 6 0 -0.662372 1.818604 0.000000 8 6 0 -1.079257 3.094448 0.000000 9 6 0 -0.132861 4.217075 0.000000 10 1 0 -3.407896 1.724967 0.000000 11 1 0 -4.799881 -0.327307 0.000000 12 1 0 -3.723186 -2.579852 0.000000 13 1 0 0.172868 -0.716587 0.000000 14 1 0 -1.233260 -2.766666 0.000000 15 1 0 0.422804 1.596733 0.000000 16 1 0 -2.145056 3.374379 0.000000 17 8 0 -0.494644 5.396296 0.000000 18 1 0 0.948146 3.945867 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393931 0.000000 3 C 2.427018 1.402397 0.000000 4 C 2.787146 2.417934 1.406004 0.000000 5 C 2.413486 2.789905 2.429513 1.391910 0.000000 6 C 1.394251 2.417798 2.806998 2.415881 1.395705 7 C 3.772003 2.501583 1.452275 2.459825 3.743977 8 C 4.380633 2.988756 2.487372 3.724935 4.910825 9 C 5.847086 4.456387 3.830555 4.908526 6.196922 10 H 2.158728 1.100471 2.174550 3.420829 3.890316 11 H 1.100202 2.162114 3.421654 3.887347 3.411845 12 H 2.166458 3.414932 3.906913 3.412827 2.167242 13 H 3.887760 3.417405 2.173116 1.100622 2.160863 14 H 3.411358 3.889963 3.425045 2.161630 1.100058 15 H 4.589523 3.450135 2.162511 2.600064 3.990553 16 H 4.095767 2.746636 2.798760 4.183749 5.168277 17 O 6.636830 5.250485 4.859261 6.038843 7.274273 18 H 6.374769 5.023814 4.120295 4.941542 6.309100 6 7 8 9 10 6 C 0.000000 7 C 4.258771 0.000000 8 C 5.177890 1.342226 0.000000 9 C 6.595265 2.456225 1.468317 0.000000 10 H 3.410444 2.747120 2.701489 4.115392 0.000000 11 H 2.165320 4.660892 5.054845 6.514022 2.479809 12 H 1.099915 5.358638 6.260036 7.686914 4.316349 13 H 3.411834 2.669236 4.011460 4.943126 4.333942 14 H 2.166320 4.620673 5.863137 7.069902 4.990371 15 H 4.807404 1.107625 2.121164 2.678611 3.832845 16 H 5.136192 2.149137 1.101948 2.181528 2.077336 17 O 7.533840 3.581621 2.374926 1.233471 4.686758 18 H 6.925743 2.668149 2.198926 1.114509 4.889530 11 12 13 14 15 11 H 0.000000 12 H 2.496643 0.000000 13 H 4.987962 4.318679 0.000000 14 H 4.321025 2.496925 2.485964 0.000000 15 H 5.565821 5.884988 2.326783 4.667097 0.000000 16 H 4.555280 6.159818 4.701997 6.208366 3.123129 17 O 7.162032 8.604791 6.149221 8.196311 3.908759 18 H 7.162391 8.025357 4.726472 7.058090 2.407160 16 17 18 16 H 0.000000 17 O 2.609983 0.000000 18 H 3.145553 2.045822 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318547 1.271552 0.000000 2 6 0 1.369222 0.250853 0.000000 3 6 0 0.000000 0.554085 0.000000 4 6 0 -0.396094 1.903143 0.000000 5 6 0 0.555101 2.919332 0.000000 6 6 0 1.915225 2.606194 0.000000 7 6 0 -1.024742 -0.474996 0.000000 8 6 0 -0.805609 -1.799214 0.000000 9 6 0 -1.910902 -2.765796 0.000000 10 1 0 1.703363 -0.797664 0.000000 11 1 0 3.389719 1.020482 0.000000 12 1 0 2.666079 3.409954 0.000000 13 1 0 -1.466956 2.157354 0.000000 14 1 0 0.233047 3.971192 0.000000 15 1 0 -2.063880 -0.091557 0.000000 16 1 0 0.205595 -2.237114 0.000000 17 8 0 -1.731624 -3.986168 0.000000 18 1 0 -2.938459 -2.334218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7866151 0.5855906 0.5217591 Standard basis: VSTO-1G (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.3775051459 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Initial guess from the checkpoint file: "cinnamaldehyde-AM1-5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000289 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 12 Cut=1.00D-07 Err=2.78D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.845724335932E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196059 0.000016121 0.000000000 2 6 -0.000146994 -0.000174705 0.000000000 3 6 0.000045117 -0.000014191 0.000000000 4 6 -0.000130556 -0.000097849 0.000000000 5 6 -0.000105936 0.000137968 -0.000000000 6 6 0.000112403 0.000133203 -0.000000000 7 6 -0.000134907 0.000324269 -0.000000000 8 6 0.000433197 0.000136642 -0.000000000 9 6 -0.000237357 -0.000353788 0.000000000 10 1 -0.000007559 0.000038928 -0.000000000 11 1 -0.000007666 0.000002698 0.000000000 12 1 0.000009400 -0.000015025 -0.000000000 13 1 0.000054469 0.000002941 -0.000000000 14 1 -0.000008031 -0.000032829 -0.000000000 15 1 0.000038345 0.000040612 -0.000000000 16 1 -0.000007524 0.000028504 -0.000000000 17 8 -0.000122460 -0.000053714 -0.000000000 18 1 0.000020000 -0.000119785 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433197 RMS 0.000116603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622174 RMS 0.000094379 Search for a local minimum. Step number 5 out of a maximum of 91 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 1 2 3 4 5 DE= -3.52D-06 DEPred=-4.96D-06 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-03 DXNew= 8.4853D-01 1.5901D-02 Trust test= 7.08D-01 RLast= 5.30D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00865 0.01113 0.01113 0.01622 0.01881 Eigenvalues --- 0.01969 0.02012 0.02022 0.02057 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.13897 0.15660 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16143 0.16386 0.20231 0.21814 Eigenvalues --- 0.22000 0.22021 0.22607 0.23599 0.25103 Eigenvalues --- 0.33815 0.34498 0.35442 0.35628 0.35696 Eigenvalues --- 0.35707 0.35727 0.36103 0.37608 0.40089 Eigenvalues --- 0.41351 0.44286 0.45461 0.46289 0.48909 Eigenvalues --- 0.61102 0.77667 1.09275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.66524263D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77476 0.22524 Iteration 1 RMS(Cart)= 0.00048635 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00019 -0.00012 -0.00015 -0.00027 2.63387 R2 2.63475 -0.00013 -0.00021 0.00006 -0.00015 2.63460 R3 2.07908 0.00001 0.00016 -0.00016 -0.00000 2.07908 R4 2.65015 0.00002 -0.00014 0.00023 0.00010 2.65024 R5 2.07959 0.00004 0.00016 -0.00009 0.00007 2.07966 R6 2.65696 -0.00002 0.00004 -0.00005 -0.00001 2.65695 R7 2.74440 -0.00000 0.00016 -0.00025 -0.00009 2.74431 R8 2.63033 -0.00012 -0.00011 -0.00006 -0.00017 2.63016 R9 2.07987 0.00005 0.00014 -0.00004 0.00010 2.07998 R10 2.63750 -0.00018 -0.00021 -0.00002 -0.00023 2.63727 R11 2.07881 0.00003 0.00012 -0.00007 0.00005 2.07886 R12 2.07854 0.00001 0.00016 -0.00016 -0.00000 2.07853 R13 2.53644 -0.00037 -0.00036 -0.00001 -0.00037 2.53607 R14 2.09311 0.00003 0.00001 0.00009 0.00010 2.09321 R15 2.77472 -0.00062 -0.00054 -0.00064 -0.00118 2.77354 R16 2.08238 0.00001 -0.00002 0.00009 0.00008 2.08246 R17 2.33092 -0.00002 -0.00016 0.00024 0.00007 2.33100 R18 2.10612 0.00005 -0.00011 0.00031 0.00020 2.10632 A1 2.09894 0.00003 0.00006 -0.00003 0.00004 2.09898 A2 2.08975 -0.00001 0.00002 -0.00006 -0.00005 2.08970 A3 2.09450 -0.00001 -0.00008 0.00009 0.00001 2.09451 A4 2.10203 -0.00003 -0.00006 0.00001 -0.00005 2.10199 A5 2.08390 0.00002 -0.00018 0.00034 0.00016 2.08407 A6 2.09725 0.00000 0.00024 -0.00036 -0.00012 2.09713 A7 2.07432 -0.00002 -0.00000 -0.00003 -0.00003 2.07429 A8 2.13614 0.00001 0.00013 -0.00016 -0.00003 2.13610 A9 2.07272 0.00002 -0.00012 0.00019 0.00007 2.07279 A10 2.10364 -0.00002 -0.00002 -0.00001 -0.00003 2.10361 A11 2.08945 0.00000 0.00019 -0.00028 -0.00009 2.08936 A12 2.09010 0.00002 -0.00017 0.00029 0.00012 2.09021 A13 2.09689 0.00001 -0.00003 0.00004 0.00001 2.09690 A14 2.09210 0.00002 -0.00006 0.00019 0.00013 2.09223 A15 2.09419 -0.00003 0.00009 -0.00023 -0.00014 2.09406 A16 2.09055 0.00004 0.00004 0.00001 0.00006 2.09061 A17 2.09674 -0.00000 -0.00010 0.00018 0.00008 2.09682 A18 2.09589 -0.00004 0.00006 -0.00019 -0.00014 2.09575 A19 2.19431 0.00005 -0.00022 0.00051 0.00029 2.19460 A20 2.00058 0.00003 0.00009 -0.00003 0.00006 2.00065 A21 2.08829 -0.00007 0.00013 -0.00048 -0.00035 2.08794 A22 2.12535 -0.00012 -0.00040 0.00016 -0.00025 2.12510 A23 2.14346 0.00008 0.00029 -0.00002 0.00026 2.14372 A24 2.01438 0.00003 0.00012 -0.00014 -0.00002 2.01436 A25 2.14348 -0.00013 -0.00025 -0.00006 -0.00031 2.14317 A26 2.02541 -0.00005 0.00026 -0.00077 -0.00051 2.02490 A27 2.11429 0.00018 -0.00000 0.00083 0.00083 2.11512 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-6.793541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702946 -0.413469 0.000000 2 6 0 -2.919179 0.739071 0.000000 3 6 0 -1.519784 0.646565 0.000000 4 6 0 -0.924115 -0.627015 0.000000 5 6 0 -1.710567 -1.775343 0.000000 6 6 0 -3.102292 -1.671613 0.000000 7 6 0 -0.662670 1.818876 0.000000 8 6 0 -1.079320 3.094590 0.000000 9 6 0 -0.132898 4.216379 0.000000 10 1 0 -3.408068 1.725027 0.000000 11 1 0 -4.799777 -0.327416 0.000000 12 1 0 -3.722763 -2.579811 0.000000 13 1 0 0.172946 -0.716159 0.000000 14 1 0 -1.233194 -2.766453 0.000000 15 1 0 0.422604 1.597224 0.000000 16 1 0 -2.145046 3.374958 0.000000 17 8 0 -0.494611 5.395663 0.000000 18 1 0 0.947969 3.944177 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393786 0.000000 3 C 2.426905 1.402449 0.000000 4 C 2.787024 2.417949 1.405997 0.000000 5 C 2.413353 2.789807 2.429410 1.391820 0.000000 6 C 1.394170 2.417628 2.806827 2.415707 1.395585 7 C 3.771822 2.501562 1.452226 2.459825 3.743862 8 C 4.380627 2.988905 2.487335 3.724840 4.910674 9 C 5.846430 4.455899 3.829756 4.907595 6.195948 10 H 2.158730 1.100509 2.174556 3.420837 3.890256 11 H 1.100202 2.161954 3.421548 3.887225 3.411702 12 H 2.166433 3.414781 3.906740 3.412601 2.167049 13 H 3.887694 3.417446 2.173098 1.100677 2.160901 14 H 3.411189 3.889891 3.425030 2.161649 1.100084 15 H 4.589450 3.450209 2.162551 2.600172 3.990568 16 H 4.096246 2.747214 2.799121 4.184073 5.168595 17 O 6.636221 5.249989 4.858489 6.037974 7.273367 18 H 6.373389 5.022702 4.118744 4.939686 6.307196 6 7 8 9 10 6 C 0.000000 7 C 4.258552 0.000000 8 C 5.177751 1.342029 0.000000 9 C 6.594373 2.455337 1.467694 0.000000 10 H 3.410375 2.747001 2.701624 4.115043 0.000000 11 H 2.165253 4.660711 5.054892 6.513512 2.479794 12 H 1.099913 5.358416 6.259922 7.686048 4.316325 13 H 3.411755 2.669206 4.011232 4.942011 4.333942 14 H 2.166149 4.620687 5.863063 7.068989 4.990338 15 H 4.807306 1.107678 2.120821 2.677415 3.832803 16 H 5.136555 2.149146 1.101988 2.180993 2.077859 17 O 7.533020 3.580733 2.374199 1.233510 4.686342 18 H 6.923995 2.666657 2.198112 1.114615 4.888730 11 12 13 14 15 11 H 0.000000 12 H 2.496646 0.000000 13 H 4.987895 4.318535 0.000000 14 H 4.320812 2.496556 2.486148 0.000000 15 H 5.565744 5.884870 2.326816 4.667264 0.000000 16 H 4.555785 6.160233 4.702162 6.208736 3.123006 17 O 7.161571 8.604020 6.148171 8.195465 3.907610 18 H 7.161221 8.023600 4.724341 7.056205 2.405035 16 17 18 16 H 0.000000 17 O 2.609058 0.000000 18 H 3.144956 2.046423 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318297 1.271759 0.000000 2 6 0 1.369337 0.250920 0.000000 3 6 0 -0.000000 0.553871 0.000000 4 6 0 -0.396335 1.902851 0.000000 5 6 0 0.554643 2.919120 0.000000 6 6 0 1.914702 2.606234 0.000000 7 6 0 -1.024453 -0.475427 0.000000 8 6 0 -0.805404 -1.799459 0.000000 9 6 0 -1.910504 -2.765316 0.000000 10 1 0 1.703590 -0.797601 0.000000 11 1 0 3.389522 1.020918 0.000000 12 1 0 2.665312 3.410219 0.000000 13 1 0 -1.467319 2.156783 0.000000 14 1 0 0.232553 3.970996 0.000000 15 1 0 -2.063759 -0.092291 0.000000 16 1 0 0.205703 -2.237682 0.000000 17 8 0 -1.731186 -3.985723 0.000000 18 1 0 -2.937812 -2.332877 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7871411 0.5857182 0.5218666 Standard basis: VSTO-1G (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 38 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 48 basis functions, 288 primitive gaussians, 48 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.3902601565 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= 48 RedAO= T EigKep= 1.41D+00 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Initial guess from the checkpoint file: "cinnamaldehyde-AM1-5.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000046 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903746. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 39 J= 3 Cut=1.00D-07 Err=2.39D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.845659357947E-02 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044345 0.000007717 0.000000000 2 6 -0.000027892 -0.000023566 0.000000000 3 6 0.000001050 -0.000023637 0.000000000 4 6 -0.000017642 0.000001181 0.000000000 5 6 -0.000024996 0.000013258 -0.000000000 6 6 0.000022667 0.000022675 -0.000000000 7 6 -0.000027441 0.000008757 0.000000000 8 6 -0.000000648 -0.000012053 0.000000000 9 6 0.000026896 0.000040674 -0.000000000 10 1 -0.000001278 0.000017917 -0.000000000 11 1 -0.000020381 -0.000002487 0.000000000 12 1 -0.000009459 -0.000017166 -0.000000000 13 1 0.000020557 -0.000002692 -0.000000000 14 1 0.000003440 -0.000018303 -0.000000000 15 1 0.000023228 0.000007345 0.000000000 16 1 -0.000019432 -0.000006575 -0.000000000 17 8 0.000022140 -0.000035386 -0.000000000 18 1 -0.000015155 0.000022341 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044345 RMS 0.000016557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042966 RMS 0.000011166 Search for a local minimum. Step number 6 out of a maximum of 91 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 1 2 3 4 5 6 DE= -6.50D-07 DEPred=-6.79D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00865 0.01113 0.01113 0.01622 0.01881 Eigenvalues --- 0.01969 0.02012 0.02022 0.02057 0.02090 Eigenvalues --- 0.02123 0.02134 0.02139 0.02149 0.02809 Eigenvalues --- 0.13596 0.15563 0.15997 0.16000 0.16000 Eigenvalues --- 0.16009 0.16127 0.16840 0.20260 0.21815 Eigenvalues --- 0.22000 0.22011 0.22460 0.23620 0.25086 Eigenvalues --- 0.33555 0.34801 0.35526 0.35607 0.35679 Eigenvalues --- 0.35706 0.35727 0.36102 0.37707 0.41296 Eigenvalues --- 0.41976 0.44182 0.45447 0.46193 0.48735 Eigenvalues --- 0.61171 0.78945 1.10513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.59075355D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91313 0.06487 0.02200 Iteration 1 RMS(Cart)= 0.00005043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.33D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 -0.00002 0.00001 -0.00006 -0.00005 2.63383 R2 2.63460 -0.00001 -0.00001 -0.00001 -0.00002 2.63458 R3 2.07908 0.00002 0.00002 0.00004 0.00006 2.07914 R4 2.65024 0.00001 -0.00002 0.00004 0.00002 2.65026 R5 2.07966 0.00002 0.00001 0.00004 0.00005 2.07971 R6 2.65695 0.00001 0.00000 0.00000 0.00001 2.65696 R7 2.74431 0.00003 0.00002 0.00002 0.00005 2.74436 R8 2.63016 0.00000 0.00000 -0.00000 0.00000 2.63016 R9 2.07998 0.00002 0.00001 0.00005 0.00006 2.08004 R10 2.63727 -0.00002 -0.00000 -0.00005 -0.00005 2.63723 R11 2.07886 0.00002 0.00001 0.00004 0.00005 2.07891 R12 2.07853 0.00002 0.00002 0.00004 0.00005 2.07859 R13 2.53607 0.00000 -0.00000 -0.00000 -0.00001 2.53606 R14 2.09321 0.00002 -0.00001 0.00007 0.00006 2.09327 R15 2.77354 0.00004 0.00005 0.00003 0.00008 2.77362 R16 2.08246 0.00002 -0.00001 0.00006 0.00005 2.08251 R17 2.33100 -0.00004 -0.00002 -0.00001 -0.00003 2.33096 R18 2.10632 -0.00002 -0.00003 -0.00001 -0.00004 2.10627 A1 2.09898 0.00001 0.00000 0.00002 0.00002 2.09900 A2 2.08970 0.00000 0.00001 0.00001 0.00001 2.08971 A3 2.09451 -0.00001 -0.00001 -0.00003 -0.00004 2.09447 A4 2.10199 -0.00001 -0.00000 -0.00003 -0.00003 2.10196 A5 2.08407 0.00001 -0.00003 0.00009 0.00006 2.08413 A6 2.09713 -0.00000 0.00003 -0.00007 -0.00003 2.09710 A7 2.07429 -0.00000 0.00000 0.00001 0.00001 2.07430 A8 2.13610 -0.00001 0.00002 -0.00006 -0.00004 2.13606 A9 2.07279 0.00001 -0.00002 0.00005 0.00003 2.07282 A10 2.10361 -0.00000 0.00000 -0.00001 -0.00001 2.10360 A11 2.08936 0.00000 0.00003 -0.00002 0.00001 2.08937 A12 2.09021 0.00000 -0.00003 0.00003 0.00000 2.09022 A13 2.09690 -0.00000 -0.00000 -0.00000 -0.00001 2.09689 A14 2.09223 0.00001 -0.00002 0.00005 0.00003 2.09227 A15 2.09406 -0.00000 0.00002 -0.00005 -0.00003 2.09403 A16 2.09061 0.00000 -0.00000 0.00001 0.00001 2.09062 A17 2.09682 -0.00000 -0.00002 0.00002 0.00001 2.09683 A18 2.09575 -0.00000 0.00002 -0.00004 -0.00002 2.09574 A19 2.19460 0.00001 -0.00005 0.00008 0.00004 2.19464 A20 2.00065 0.00001 0.00000 0.00005 0.00005 2.00070 A21 2.08794 -0.00002 0.00004 -0.00013 -0.00009 2.08785 A22 2.12510 0.00000 -0.00002 0.00002 0.00000 2.12510 A23 2.14372 -0.00001 0.00000 -0.00007 -0.00006 2.14366 A24 2.01436 0.00001 0.00001 0.00005 0.00006 2.01442 A25 2.14317 0.00000 0.00000 0.00001 0.00001 2.14318 A26 2.02490 0.00002 0.00007 0.00001 0.00008 2.02498 A27 2.11512 -0.00002 -0.00007 -0.00002 -0.00009 2.11502 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.338112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1002 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4024 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1005 -DE/DX = 0.0 ! ! R6 R(3,4) 1.406 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4522 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1007 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,14) 1.1001 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0999 -DE/DX = 0.0 ! ! R13 R(7,8) 1.342 -DE/DX = 0.0 ! ! R14 R(7,15) 1.1077 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4677 -DE/DX = 0.0 ! ! R16 R(8,16) 1.102 -DE/DX = 0.0 ! ! R17 R(9,17) 1.2335 -DE/DX = 0.0 ! ! R18 R(9,18) 1.1146 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2625 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.731 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0064 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.435 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.4083 -DE/DX = 0.0 ! ! A6 A(3,2,10) 120.1566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 122.3897 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.7622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5279 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.7116 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7605 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1434 -DE/DX = 0.0 ! ! A14 A(4,5,14) 119.876 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.9806 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.783 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.1391 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0779 -DE/DX = 0.0 ! ! A19 A(3,7,8) 125.7412 -DE/DX = 0.0 ! ! A20 A(3,7,15) 114.6286 -DE/DX = 0.0 ! ! A21 A(8,7,15) 119.6302 -DE/DX = 0.0 ! ! A22 A(7,8,9) 121.7595 -DE/DX = 0.0 ! ! A23 A(7,8,16) 122.8263 -DE/DX = 0.0 ! ! A24 A(9,8,16) 115.4142 -DE/DX = 0.0 ! ! A25 A(8,9,17) 122.7946 -DE/DX = 0.0 ! ! A26 A(8,9,18) 116.0181 -DE/DX = 0.0 ! ! A27 A(17,9,18) 121.1872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(7,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,7,8) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,7,15) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,7,15) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,12) 0.0 -DE/DX = 0.0 ! ! D29 D(3,7,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(3,7,8,16) 0.0 -DE/DX = 0.0 ! ! D31 D(15,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(15,7,8,16) 180.0 -DE/DX = 0.0 ! ! D33 D(7,8,9,17) 180.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D35 D(16,8,9,17) 0.0 -DE/DX = 0.0 ! ! D36 D(16,8,9,18) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702946 -0.413469 0.000000 2 6 0 -2.919179 0.739071 0.000000 3 6 0 -1.519784 0.646565 0.000000 4 6 0 -0.924115 -0.627015 0.000000 5 6 0 -1.710567 -1.775343 0.000000 6 6 0 -3.102292 -1.671613 0.000000 7 6 0 -0.662670 1.818876 0.000000 8 6 0 -1.079320 3.094590 0.000000 9 6 0 -0.132898 4.216379 0.000000 10 1 0 -3.408068 1.725027 0.000000 11 1 0 -4.799777 -0.327416 0.000000 12 1 0 -3.722763 -2.579811 0.000000 13 1 0 0.172946 -0.716159 0.000000 14 1 0 -1.233194 -2.766453 0.000000 15 1 0 0.422604 1.597224 0.000000 16 1 0 -2.145046 3.374958 0.000000 17 8 0 -0.494611 5.395663 0.000000 18 1 0 0.947969 3.944177 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393786 0.000000 3 C 2.426905 1.402449 0.000000 4 C 2.787024 2.417949 1.405997 0.000000 5 C 2.413353 2.789807 2.429410 1.391820 0.000000 6 C 1.394170 2.417628 2.806827 2.415707 1.395585 7 C 3.771822 2.501562 1.452226 2.459825 3.743862 8 C 4.380627 2.988905 2.487335 3.724840 4.910674 9 C 5.846430 4.455899 3.829756 4.907595 6.195948 10 H 2.158730 1.100509 2.174556 3.420837 3.890256 11 H 1.100202 2.161954 3.421548 3.887225 3.411702 12 H 2.166433 3.414781 3.906740 3.412601 2.167049 13 H 3.887694 3.417446 2.173098 1.100677 2.160901 14 H 3.411189 3.889891 3.425030 2.161649 1.100084 15 H 4.589450 3.450209 2.162551 2.600172 3.990568 16 H 4.096246 2.747214 2.799121 4.184073 5.168595 17 O 6.636221 5.249989 4.858489 6.037974 7.273367 18 H 6.373389 5.022702 4.118744 4.939686 6.307196 6 7 8 9 10 6 C 0.000000 7 C 4.258552 0.000000 8 C 5.177751 1.342029 0.000000 9 C 6.594373 2.455337 1.467694 0.000000 10 H 3.410375 2.747001 2.701624 4.115043 0.000000 11 H 2.165253 4.660711 5.054892 6.513512 2.479794 12 H 1.099913 5.358416 6.259922 7.686048 4.316325 13 H 3.411755 2.669206 4.011232 4.942011 4.333942 14 H 2.166149 4.620687 5.863063 7.068989 4.990338 15 H 4.807306 1.107678 2.120821 2.677415 3.832803 16 H 5.136555 2.149146 1.101988 2.180993 2.077859 17 O 7.533020 3.580733 2.374199 1.233510 4.686342 18 H 6.923995 2.666657 2.198112 1.114615 4.888730 11 12 13 14 15 11 H 0.000000 12 H 2.496646 0.000000 13 H 4.987895 4.318535 0.000000 14 H 4.320812 2.496556 2.486148 0.000000 15 H 5.565744 5.884870 2.326816 4.667264 0.000000 16 H 4.555785 6.160233 4.702162 6.208736 3.123006 17 O 7.161571 8.604020 6.148171 8.195465 3.907610 18 H 7.161221 8.023600 4.724341 7.056205 2.405035 16 17 18 16 H 0.000000 17 O 2.609058 0.000000 18 H 3.144956 2.046423 0.000000 Stoichiometry C9H8O Framework group CS[SG(C9H8O)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318297 1.271759 0.000000 2 6 0 1.369337 0.250920 0.000000 3 6 0 0.000000 0.553871 0.000000 4 6 0 -0.396335 1.902851 0.000000 5 6 0 0.554643 2.919120 0.000000 6 6 0 1.914702 2.606234 0.000000 7 6 0 -1.024453 -0.475427 0.000000 8 6 0 -0.805404 -1.799459 0.000000 9 6 0 -1.910504 -2.765316 0.000000 10 1 0 1.703590 -0.797601 0.000000 11 1 0 3.389522 1.020918 0.000000 12 1 0 2.665312 3.410219 0.000000 13 1 0 -1.467319 2.156783 0.000000 14 1 0 0.232553 3.970996 0.000000 15 1 0 -2.063759 -0.092291 0.000000 16 1 0 0.205703 -2.237682 0.000000 17 8 0 -1.731186 -3.985723 0.000000 18 1 0 -2.937812 -2.332877 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7871411 0.5857182 0.5218666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.46948 -1.43412 -1.29759 -1.16980 -1.14138 Alpha occ. eigenvalues -- -0.95097 -0.87289 -0.82928 -0.75925 -0.66556 Alpha occ. eigenvalues -- -0.62043 -0.61887 -0.58176 -0.56648 -0.54092 Alpha occ. eigenvalues -- -0.53346 -0.53056 -0.51256 -0.48761 -0.45836 Alpha occ. eigenvalues -- -0.44485 -0.42349 -0.39215 -0.36793 -0.34484 Alpha virt. eigenvalues -- -0.02850 0.00878 0.02492 0.07034 0.10066 Alpha virt. eigenvalues -- 0.11337 0.12303 0.13192 0.13588 0.13973 Alpha virt. eigenvalues -- 0.14095 0.15164 0.15368 0.16423 0.17218 Alpha virt. eigenvalues -- 0.17594 0.17980 0.18200 0.19359 0.19560 Alpha virt. eigenvalues -- 0.19982 0.21127 0.23608 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46948 -1.43412 -1.29759 -1.16980 -1.14138 1 1 C 1S 0.32011 -0.12133 -0.22721 -0.46712 0.06162 2 1PX -0.10390 0.03539 0.02919 0.03815 0.04192 3 1PY 0.01620 -0.01201 -0.07346 0.06147 0.17134 4 1PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 5 2 C 1S 0.35922 -0.10446 0.01462 -0.38076 -0.31206 6 1PX -0.05411 0.00249 -0.10380 -0.12338 0.09899 7 1PY 0.09097 -0.04001 -0.07695 -0.05349 -0.00182 8 1PZ -0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.42282 -0.09019 0.25414 0.09980 -0.37491 10 1PX 0.04197 -0.02986 -0.09438 -0.15493 -0.06769 11 1PY 0.04036 -0.04055 -0.12774 0.14700 -0.03067 12 1PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 13 4 C 1S 0.35450 -0.11452 -0.02476 0.47518 -0.12587 14 1PX 0.09598 -0.03770 -0.06510 0.03311 0.02619 15 1PY -0.04624 0.00139 -0.10660 0.05646 0.16207 16 1PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 17 5 C 1S 0.31876 -0.12508 -0.24824 0.36861 0.28386 18 1PX 0.02374 -0.01277 -0.06811 -0.12709 0.12485 19 1PY -0.10220 0.03560 0.02880 -0.05770 0.03302 20 1PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 21 6 C 1S 0.31073 -0.12637 -0.31456 -0.09776 0.38747 22 1PX -0.07006 0.02654 0.04215 -0.14259 -0.04606 23 1PY -0.07542 0.02749 0.03905 0.14036 0.03200 24 1PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 25 7 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.71986 37 10 H 1S 0.00000 0.86222 38 11 H 1S 0.00000 0.00000 0.86360 39 12 H 1S 0.00000 0.00000 0.00000 0.86470 40 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.86725 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.86445 42 15 H 1S 0.00000 0.87517 43 16 H 1S 0.00000 0.00000 0.85088 44 17 O 1S 0.00000 0.00000 0.00000 1.91136 45 1PX 0.00000 0.00000 0.00000 0.00000 1.89270 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 46 1PY 1.15392 47 1PZ 0.00000 1.32787 48 18 H 1S 0.00000 0.00000 0.91552 Gross orbital populations: 1 1 1 C 1S 1.21850 2 1PX 0.98923 3 1PY 0.92357 4 1PZ 1.00288 5 2 C 1S 1.21939 6 1PX 0.91676 7 1PY 0.98982 8 1PZ 0.97538 9 3 C 1S 1.18550 10 1PX 0.92605 11 1PY 0.92581 12 1PZ 1.03254 13 4 C 1S 1.22052 14 1PX 0.98854 15 1PY 0.91629 16 1PZ 0.98237 17 5 C 1S 1.21806 18 1PX 0.92685 19 1PY 0.98549 20 1PZ 1.00419 21 6 C 1S 1.22000 22 1PX 0.95442 23 1PY 0.96000 24 1PZ 0.97831 25 7 C 1S 1.21798 26 1PX 0.98147 27 1PY 0.92387 28 1PZ 0.92408 29 8 C 1S 1.23902 30 1PX 1.01881 31 1PY 0.94079 32 1PZ 1.05251 33 9 C 1S 1.24848 34 1PX 0.93067 35 1PY 0.89233 36 1PZ 0.71986 37 10 H 1S 0.86222 38 11 H 1S 0.86360 39 12 H 1S 0.86470 40 13 H 1S 0.86725 41 14 H 1S 0.86445 42 15 H 1S 0.87517 43 16 H 1S 0.85088 44 17 O 1S 1.91136 45 1PX 1.89270 46 1PY 1.15392 47 1PZ 1.32787 48 18 H 1S 0.91552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.101345 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069904 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107710 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134592 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047403 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.251129 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.791341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862220 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863605 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864700 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867253 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864446 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.875174 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850883 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.285853 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915522 Mulliken charges: 1 1 C -0.134190 2 C -0.101345 3 C -0.069904 4 C -0.107710 5 C -0.134592 6 C -0.112730 7 C -0.047403 8 C -0.251129 9 C 0.208659 10 H 0.137780 11 H 0.136395 12 H 0.135300 13 H 0.132747 14 H 0.135554 15 H 0.124826 16 H 0.149117 17 O -0.285853 18 H 0.084478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002205 2 C 0.036435 3 C -0.069904 4 C 0.025037 5 C 0.000962 6 C 0.022569 7 C 0.077424 8 C -0.102012 9 C 0.293137 17 O -0.285853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3332 Y= 3.6294 Z= 0.0000 Tot= 3.6447 N-N= 2.553902601565D+02 E-N=-4.421448489196D+02 KE=-3.258956492475D+01 Symmetry A' KE=-2.845285986525D+01 Symmetry A" KE=-4.136705059508D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.469476 -1.332940 2 O -1.434119 -1.205784 3 O -1.297590 -1.160357 4 O -1.169802 -1.061772 5 O -1.141381 -1.020454 6 O -0.950970 -0.850075 7 O -0.872889 -0.792871 8 O -0.829284 -0.743192 9 O -0.759250 -0.708400 10 O -0.665561 -0.610565 11 O -0.620433 -0.543101 12 O -0.618866 -0.569110 13 O -0.581762 -0.536011 14 O -0.566484 -0.479247 15 O -0.540915 -0.482552 16 O -0.533462 -0.472653 17 O -0.530561 -0.488772 18 O -0.512560 -0.468224 19 O -0.487610 -0.464165 20 O -0.458361 -0.414198 21 O -0.444853 -0.418369 22 O -0.423486 -0.401051 23 O -0.392153 -0.354394 24 O -0.367928 -0.366946 25 O -0.344842 -0.349578 26 V -0.028502 -0.268569 27 V 0.008783 -0.245345 28 V 0.024915 -0.231240 29 V 0.070342 -0.203400 30 V 0.100662 -0.195286 31 V 0.113372 -0.230155 32 V 0.123030 -0.264577 33 V 0.131922 -0.257378 34 V 0.135879 -0.240885 35 V 0.139731 -0.245167 36 V 0.140953 -0.258514 37 V 0.151645 -0.236762 38 V 0.153676 -0.231533 39 V 0.164234 -0.171478 40 V 0.172181 -0.204114 41 V 0.175945 -0.178470 42 V 0.179801 -0.180069 43 V 0.181998 -0.159296 44 V 0.193591 -0.148043 45 V 0.195601 -0.138483 46 V 0.199823 -0.123854 47 V 0.211265 -0.143251 48 V 0.236082 -0.056011 Total kinetic energy from orbitals=-3.258956492475D+01 1\1\GINC-GTX690\FOpt\RAM1\ZDO\C9H8O1\JGALIANA\03-Feb-2020\0\\#n AM1 Op t cc-pvTZ pop=full gfprint --------------------------\\cinnamaldehyde\ \0,1\C,-3.7029459824,-0.413469119,0.\C,-2.9191794164,0.7390711134,0.\C ,-1.5197844296,0.6465648488,0.\C,-0.9241146707,-0.6270152159,0.\C,-1.7 105670601,-1.7753428333,0.\C,-3.1022916706,-1.6716127572,0.\C,-0.66267 03443,1.818876453,0.\C,-1.0793199927,3.0945900276,0.\C,-0.1328975734,4 .2163790643,0.\H,-3.408067802,1.7250265253,0.\H,-4.7997771414,-0.32741 64164,0.\H,-3.7227629157,-2.5798111873,0.\H,0.1729462921,-0.7161594831 ,0.\H,-1.2331936718,-2.7664532994,0.\H,0.4226041715,1.5972244898,0.\H, -2.1450460375,3.3749579824,0.\O,-0.4946105467,5.3956629764,0.\H,0.9479 687917,3.9441768305,0.\\Version=AS64L-G09RevD.01\State=1-A'\HF=0.00845 66\RMSD=2.863e-09\RMSF=1.656e-05\Dipole=0.0862336,-1.4313355,0.\PG=CS [SG(C9H8O1)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 19:45:54 2020.