Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\CHDEHLOpt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.4582 -0.0774 0. C -5.76713 -0.77096 -0.30427 C -6.91366 -0.07208 -0.34414 C -6.91366 1.38025 -0.13577 C -5.76713 2.07913 -0.17563 C -4.4582 1.38556 -0.47991 H -4.29241 -0.10794 1.0907 H -5.76917 -1.85214 -0.42489 H -7.86436 -0.57307 -0.51266 H -7.86436 1.88124 0.03275 H -5.76917 3.1603 -0.05501 H -3.61636 1.92624 -0.03158 H -4.29241 1.4161 -1.57061 H -3.61636 -0.61807 -0.44833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 estimate D2E/DX2 ! ! R2 R(1,6) 1.5397 estimate D2E/DX2 ! ! R3 R(1,7) 1.1036 estimate D2E/DX2 ! ! R4 R(1,14) 1.0964 estimate D2E/DX2 ! ! R5 R(2,3) 1.3433 estimate D2E/DX2 ! ! R6 R(2,8) 1.0879 estimate D2E/DX2 ! ! R7 R(3,4) 1.4672 estimate D2E/DX2 ! ! R8 R(3,9) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3433 estimate D2E/DX2 ! ! R10 R(4,10) 1.0878 estimate D2E/DX2 ! ! R11 R(5,6) 1.5123 estimate D2E/DX2 ! ! R12 R(5,11) 1.0879 estimate D2E/DX2 ! ! R13 R(6,12) 1.0964 estimate D2E/DX2 ! ! R14 R(6,13) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9048 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4323 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.8645 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.5317 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.9452 estimate D2E/DX2 ! ! A6 A(7,1,14) 105.9696 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4049 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.6676 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.8079 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.7151 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.7261 estimate D2E/DX2 ! ! A12 A(4,3,9) 118.5486 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.715 estimate D2E/DX2 ! ! A14 A(3,4,10) 118.5486 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.7261 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4049 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.8078 estimate D2E/DX2 ! ! A18 A(6,5,11) 118.6677 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.9048 estimate D2E/DX2 ! ! A20 A(1,6,12) 109.9451 estimate D2E/DX2 ! ! A21 A(1,6,13) 109.5317 estimate D2E/DX2 ! ! A22 A(5,6,12) 110.8645 estimate D2E/DX2 ! ! A23 A(5,6,13) 108.4323 estimate D2E/DX2 ! ! A24 A(12,6,13) 105.9696 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -30.0857 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 153.8573 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 90.8343 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -85.2227 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -153.2283 estimate D2E/DX2 ! ! D6 D(14,1,2,8) 30.7147 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 42.217 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 165.8783 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -78.0635 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -78.0635 estimate D2E/DX2 ! ! D11 D(7,1,6,12) 45.5977 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 161.6559 estimate D2E/DX2 ! ! D13 D(14,1,6,5) 165.8782 estimate D2E/DX2 ! ! D14 D(14,1,6,12) -70.4605 estimate D2E/DX2 ! ! D15 D(14,1,6,13) 45.5977 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.9341 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -176.8888 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 177.906 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -0.917 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 13.7962 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -167.3556 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -167.3556 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 11.4925 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 1.9341 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 177.906 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -176.8888 estimate D2E/DX2 ! ! D27 D(10,4,5,11) -0.917 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -30.0857 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -153.2283 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 90.8343 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 153.8573 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 30.7147 estimate D2E/DX2 ! ! D33 D(11,5,6,13) -85.2227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.458204 -0.077399 0.000000 2 6 0 -5.767133 -0.770962 -0.304274 3 6 0 -6.913664 -0.072083 -0.344135 4 6 0 -6.913664 1.380247 -0.135773 5 6 0 -5.767132 2.079126 -0.175634 6 6 0 -4.458204 1.385563 -0.479908 7 1 0 -4.292406 -0.107935 1.090697 8 1 0 -5.769167 -1.852140 -0.424894 9 1 0 -7.864364 -0.573074 -0.512658 10 1 0 -7.864364 1.881238 0.032750 11 1 0 -5.769167 3.160304 -0.055014 12 1 0 -3.616359 1.926236 -0.031577 13 1 0 -4.292406 1.416099 -1.570605 14 1 0 -3.616360 -0.618072 -0.448331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.479464 1.343337 0.000000 4 C 2.858750 2.443486 1.467200 0.000000 5 C 2.528782 2.852990 2.443487 1.343338 0.000000 6 C 1.539665 2.528783 2.858750 2.479464 1.512252 7 H 1.103649 2.135502 2.988482 3.254214 2.926029 8 H 2.246968 1.087887 2.117781 3.441190 3.939161 9 H 3.480005 2.116828 1.087760 2.204844 3.397960 10 H 3.929282 3.397959 2.204844 1.087760 2.116829 11 H 3.493476 3.939161 3.441190 2.117781 1.087887 12 H 2.173535 3.460501 3.868228 3.343827 2.161007 13 H 2.173666 2.926030 3.254214 2.988482 2.135501 14 H 1.096371 2.161007 3.343826 3.868228 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.173666 0.000000 8 H 3.493476 2.742278 0.000000 9 H 3.929282 3.942840 2.456331 0.000000 10 H 3.480005 4.223144 4.305508 2.514183 0.000000 11 H 2.246968 3.764952 5.026073 4.305508 2.456331 12 H 1.096372 2.419585 4.366395 4.952124 4.248730 13 H 1.103649 3.066791 3.764952 4.223144 3.942840 14 H 2.173534 1.756669 2.481542 4.248729 4.952124 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 2.742278 1.756669 0.000000 14 H 4.366395 2.578214 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195257 -0.731492 0.239954 2 6 0 -0.113678 -1.425043 -0.064320 3 6 0 -1.260202 -0.726153 -0.104181 4 6 0 -1.260189 0.726177 0.104181 5 6 0 -0.113651 1.425045 0.064320 6 6 0 1.195271 0.731470 -0.239954 7 1 0 1.361055 -0.762029 1.330651 8 1 0 -0.115722 -2.506221 -0.184940 9 1 0 -2.210907 -1.227136 -0.272704 10 1 0 -2.210885 1.227176 0.272704 11 1 0 -0.115676 2.506223 0.184940 12 1 0 2.037121 1.272135 0.208377 13 1 0 1.361069 0.762005 -1.330651 14 1 0 2.037097 -1.272173 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547701 5.0411563 2.6739988 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258709272132 -1.382319423551 0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.258709272132 -1.382319423551 0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.258709272132 -1.382319423551 0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258709272132 -1.382319423551 0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214820054587 -2.692940922307 -0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.214820054587 -2.692940922307 -0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.214820054587 -2.692940922307 -0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214820054587 -2.692940922307 -0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381437566033 -1.372231192574 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381437566033 -1.372231192574 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381437566033 -1.372231192574 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381437566033 -1.372231192574 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381412460007 1.372274761885 0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.381412460007 1.372274761885 0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.381412460007 1.372274761885 0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381412460007 1.372274761885 0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214768896181 2.692944852074 0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214768896181 2.692944852074 0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214768896181 2.692944852074 0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214768896181 2.692944852074 0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258734561950 1.382278099152 -0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258734561950 1.382278099152 -0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258734561950 1.382278099152 -0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258734561950 1.382278099152 -0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.572021557632 -1.440026966847 2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.572021557632 -1.440026966847 2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.218682447565 -4.736071207961 -0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.218682447565 -4.736071207961 -0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.178008860984 -2.318950543088 -0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.178008860984 -2.318950543088 -0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177966433974 2.319026981373 0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.177966433974 2.319026981373 0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.218595798837 4.736075208069 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.218595798837 4.736075208069 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849600404687 2.403987443814 0.393775462392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.849600404687 2.403987443814 0.393775462392 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572047903185 1.439979910239 -2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572047903185 1.439979910239 -2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849554532215 -2.404057873678 -0.393775462392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849554532215 -2.404057873678 -0.393775462392 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609293084 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.70164 0.70193 -0.02261 -0.02511 0.00257 2 2S 0.03530 0.03572 -0.00136 -0.00126 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01090 -0.01837 0.00278 0.00304 -0.00067 7 3PX 0.00104 0.00116 -0.00163 -0.00118 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 C 1S 0.02271 0.02480 0.68702 0.69939 -0.11408 17 2S 0.00084 0.00113 0.03417 0.03480 -0.00615 18 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 19 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 20 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 21 3S 0.00313 0.00423 -0.01041 -0.01080 0.00523 22 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 23 3PY 0.00130 0.00170 -0.00186 -0.00164 0.00154 24 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 25 4XX -0.00050 -0.00047 -0.00633 -0.00652 0.00087 26 4YY -0.00030 -0.00034 -0.00641 -0.00653 0.00094 27 4ZZ -0.00041 -0.00031 -0.00660 -0.00670 0.00096 28 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 29 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.00112 0.00184 0.11296 0.10237 0.69252 32 2S -0.00011 0.00020 0.00512 0.00474 0.03441 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00252 0.00301 -0.00822 37 3PX 0.00016 -0.00101 0.00163 0.00204 -0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 39 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00679 42 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.00112 -0.00184 0.11451 -0.10064 0.69271 47 2S -0.00011 -0.00020 0.00520 -0.00466 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00256 -0.00297 -0.00823 52 3PX 0.00016 0.00101 0.00166 -0.00201 -0.00131 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 55 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 56 4YY 0.00001 0.00000 -0.00130 0.00113 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -0.00677 58 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 59 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 61 5 C 1S 0.02271 -0.02480 0.69758 -0.68886 -0.11411 62 2S 0.00084 -0.00113 0.03470 -0.03427 -0.00615 63 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 64 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 65 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 66 3S 0.00313 -0.00423 -0.01057 0.01065 0.00524 67 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 68 3PY -0.00130 0.00170 0.00189 -0.00161 -0.00154 69 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 70 4XX -0.00050 0.00047 -0.00643 0.00642 0.00087 71 4YY -0.00030 0.00034 -0.00651 0.00643 0.00094 72 4ZZ -0.00041 0.00031 -0.00670 0.00660 0.00096 73 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 74 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 75 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 76 6 C 1S 0.70183 -0.70175 -0.02299 0.02476 0.00257 77 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 78 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 79 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 80 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 81 3S -0.01091 0.01836 0.00283 -0.00300 -0.00067 82 3PX 0.00104 -0.00116 -0.00165 0.00115 0.00021 83 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 84 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 85 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 86 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 87 4ZZ -0.00635 0.00616 0.00013 -0.00021 -0.00004 88 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 89 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 90 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 91 7 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 92 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 93 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 94 2S 0.00037 0.00020 0.00094 0.00110 0.00008 95 9 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 96 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 97 10 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 98 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 99 11 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 100 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 101 12 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 102 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.00186 -0.08894 -0.11095 0.06274 -0.10245 2 2S 0.00027 0.16567 0.21505 -0.12110 0.20646 3 2PX 0.00004 -0.03693 0.02490 0.04251 0.01910 4 2PY 0.00000 0.01987 0.04046 0.06395 -0.09801 5 2PZ -0.00001 -0.01382 -0.01052 0.00033 0.04015 6 3S -0.00313 0.13095 0.18362 -0.10493 0.20506 7 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 0.00474 0.00567 0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00141 -0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 14 4XZ -0.00002 0.00126 -0.00145 -0.00135 -0.00163 15 4YZ 0.00004 -0.00109 -0.00195 -0.00304 0.00532 16 2 C 1S -0.10187 -0.09271 0.01521 0.12679 0.01449 17 2S -0.00550 0.17663 -0.02997 -0.24688 -0.02807 18 2PX 0.00015 -0.01119 0.10979 0.02205 0.16967 19 2PY -0.00014 0.05461 -0.01063 -0.02039 -0.00572 20 2PZ 0.00001 0.00629 0.01061 -0.00578 0.03167 21 3S 0.00799 0.11312 -0.02383 -0.19779 -0.04087 22 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 23 3PY 0.00296 0.00356 -0.00227 0.00034 -0.00748 24 3PZ 0.00020 0.00043 0.00185 -0.00085 0.00809 25 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 28 4XY 0.00005 -0.00075 0.00968 0.00131 0.00816 29 4XZ -0.00003 0.00183 0.00154 -0.00233 0.00231 30 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 31 3 C 1S 0.69486 -0.09472 0.10590 0.07314 0.07804 32 2S 0.03505 0.18077 -0.20692 -0.14542 -0.15889 33 2PX 0.00018 0.05350 0.00090 -0.06342 -0.00987 34 2PY 0.00030 0.02014 -0.03759 0.08559 0.09619 35 2PZ 0.00005 0.00799 -0.00638 0.00081 0.01615 36 3S -0.01718 0.11809 -0.15159 -0.09246 -0.11541 37 3PX -0.00370 0.00463 0.00865 0.01137 0.02713 38 3PY -0.00300 0.00393 -0.00713 0.02163 0.03018 39 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX -0.00624 0.00269 0.00132 -0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 43 4XY -0.00015 -0.00048 -0.00094 0.00506 -0.00048 44 4XZ -0.00001 0.00140 -0.00130 -0.00131 -0.00073 45 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 46 4 C 1S -0.69467 -0.09472 0.10587 -0.07317 -0.07804 47 2S -0.03504 0.18077 -0.20688 0.14549 0.15889 48 2PX -0.00018 0.05350 0.00092 0.06342 0.00987 49 2PY 0.00030 -0.02014 0.03761 0.08558 0.09619 50 2PZ 0.00005 -0.00799 0.00638 0.00081 0.01615 51 3S 0.01717 0.11809 -0.15156 0.09251 0.11541 52 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 53 3PY -0.00300 -0.00393 0.00713 0.02163 0.03018 54 3PZ -0.00070 -0.00060 0.00036 0.00231 0.00820 55 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 56 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 57 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 58 4XY -0.00015 0.00048 0.00095 0.00506 -0.00048 59 4XZ -0.00001 -0.00140 0.00130 -0.00131 -0.00073 60 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 61 5 C 1S 0.10184 -0.09271 0.01517 -0.12679 -0.01449 62 2S 0.00550 0.17663 -0.02989 0.24689 0.02807 63 2PX -0.00014 -0.01119 0.10978 -0.02208 -0.16967 64 2PY -0.00014 -0.05461 0.01062 -0.02039 -0.00572 65 2PZ 0.00001 -0.00629 -0.01062 -0.00578 0.03167 66 3S -0.00799 0.11312 -0.02376 0.19780 0.04087 67 3PX 0.00095 0.00119 0.01982 0.00002 -0.04194 68 3PY 0.00296 -0.00356 0.00227 0.00034 -0.00748 69 3PZ 0.00020 -0.00043 -0.00185 -0.00085 0.00809 70 4XX -0.00065 0.00303 0.00195 0.00255 -0.00213 71 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 72 4ZZ -0.00087 -0.00972 0.00190 -0.01192 -0.00209 73 4XY 0.00005 0.00075 -0.00968 0.00131 0.00816 74 4XZ -0.00003 -0.00183 -0.00154 -0.00233 0.00231 75 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 76 6 C 1S -0.00186 -0.08894 -0.11097 -0.06270 0.10245 77 2S -0.00027 0.16568 0.21509 0.12103 -0.20646 78 2PX -0.00004 -0.03693 0.02489 -0.04252 -0.01910 79 2PY 0.00000 -0.01987 -0.04044 0.06397 -0.09801 80 2PZ -0.00001 0.01382 0.01052 0.00032 0.04015 81 3S 0.00313 0.13095 0.18366 0.10487 -0.20506 82 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 83 3PY -0.00038 -0.00474 -0.00567 0.01380 -0.03514 84 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 85 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 86 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 87 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 88 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 89 4XZ -0.00002 -0.00126 0.00145 -0.00135 -0.00163 90 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 91 7 H 1S 0.00009 0.04333 0.06716 -0.03749 0.09614 92 2S -0.00010 0.00153 0.01503 -0.00567 0.03500 93 8 H 1S 0.00006 0.03672 -0.00652 -0.07585 -0.00979 94 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 95 9 H 1S -0.00029 0.03726 -0.06327 -0.04173 -0.07658 96 2S 0.00046 0.00411 -0.01426 -0.00203 -0.02253 97 10 H 1S 0.00029 0.03726 -0.06326 0.04175 0.07658 98 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 99 11 H 1S -0.00006 0.03672 -0.00649 0.07586 0.00979 100 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 101 12 H 1S -0.00007 0.04002 0.07235 0.03992 -0.09785 102 2S -0.00016 0.00579 0.01531 0.00891 -0.03809 103 13 H 1S -0.00009 0.04333 0.06718 0.03747 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S 0.00007 0.04002 0.07234 -0.03994 0.09785 106 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.03849 0.00455 -0.04037 0.02259 0.00007 2 2S -0.07885 -0.00989 0.08100 -0.04705 0.00179 3 2PX -0.09859 -0.13694 0.06884 -0.10857 -0.18064 4 2PY -0.08225 0.07746 0.02245 0.09327 -0.15796 5 2PZ -0.00497 -0.00949 0.17158 0.22187 0.03407 6 3S -0.07252 -0.01267 0.10691 -0.06383 0.00602 7 3PX -0.03952 -0.05880 0.02992 -0.04169 -0.07501 8 3PY -0.02275 0.03690 0.01165 0.04877 -0.07797 9 3PZ -0.00137 0.00407 0.07109 0.09956 0.00925 10 4XX 0.00663 0.00193 -0.00417 -0.00477 0.00050 11 4YY -0.00090 -0.00248 -0.00679 0.00311 -0.00094 12 4ZZ -0.00283 -0.00351 0.00795 0.00463 -0.00034 13 4XY 0.00592 -0.00149 -0.00702 0.01085 0.00415 14 4XZ 0.00340 0.00444 -0.00032 0.00537 0.00360 15 4YZ 0.00281 -0.00318 0.00237 -0.00069 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-0.01379 -2.08179 52 3PX -1.34355 -0.45165 0.44033 0.82548 -0.83755 53 3PY 0.04521 -0.18408 0.47834 1.51781 0.76032 54 3PZ 0.14127 0.05021 -0.03187 0.18300 0.17172 55 4XX -0.43870 -0.12545 0.52426 0.62323 0.35853 56 4YY 0.17997 -0.18100 -0.26213 -0.51648 -0.48601 57 4ZZ 0.31662 0.24977 -0.17406 -0.05167 0.32931 58 4XY -0.20399 -0.44653 0.15822 0.51972 -0.64363 59 4XZ 0.11672 0.06723 -0.11406 0.02467 -0.09505 60 4YZ 0.03522 0.15388 -0.02042 -0.11120 -0.10127 61 5 C 1S -0.05540 -0.04867 -0.01040 0.00075 -0.04235 62 2S -0.03658 0.17422 -0.02885 -0.20469 0.07118 63 2PX -0.14508 -0.26493 0.33605 0.40732 -0.19730 64 2PY -0.19885 -0.19957 0.07903 0.19571 -0.08635 65 2PZ -0.01228 -0.01304 -0.02647 -0.02101 0.00513 66 3S 2.47001 1.09081 -0.24734 -0.62009 1.60217 67 3PX -0.07869 -0.46491 1.06729 1.32641 0.20357 68 3PY -0.93128 -0.43686 0.04526 -0.01372 -0.79286 69 3PZ -0.17283 -0.04091 -0.09425 -0.26720 -0.12217 70 4XX 0.20734 0.69292 0.20751 -0.12671 0.60749 71 4YY 0.20387 -0.41000 -0.35477 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0.01424 -0.08877 0.02109 4 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 5 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 6 3S 0.30116 0.59239 1.05836 -1.36809 1.65952 7 3PX 0.09425 0.02886 0.00747 0.27254 0.00209 8 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 9 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 10 4XX -0.31970 -0.24235 -1.00337 0.93026 -0.91209 11 4YY -0.31004 -0.37258 -0.91111 0.77929 -1.07319 12 4ZZ -0.35848 -0.38355 -1.05723 0.78602 -0.94061 13 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 14 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 15 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 16 2 C 1S -0.15423 -0.29764 -0.15022 -0.26763 -0.04993 17 2S 1.08276 1.85281 0.85749 1.52954 0.18194 18 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 19 2PY 0.06784 -0.04938 -0.06607 -0.14315 -0.07328 20 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 21 3S 0.22230 0.87026 0.68219 1.81963 0.47887 22 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 23 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 24 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 25 4XX -0.52891 -1.15414 -0.59308 -1.26208 -0.25502 26 4YY -0.60130 -1.15796 -0.61156 -1.03246 -0.19082 27 4ZZ -0.59618 -1.15500 -0.55076 -1.00191 -0.15760 28 4XY -0.04328 0.03134 0.15124 0.00858 0.14818 29 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 30 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 31 3 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 32 2S 1.84343 0.90976 -0.92898 -0.44109 -1.43541 33 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 34 2PY 0.04557 -0.14529 -0.06797 -0.10166 0.06251 35 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 36 3S 0.62374 0.40992 -0.88283 -0.77979 -1.70169 37 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 38 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 39 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 40 4XX -1.12497 -0.42553 0.75036 0.44641 1.00282 41 4YY -0.99224 -0.60424 0.59779 0.35785 1.16254 42 4ZZ -1.08017 -0.55318 0.67231 0.29697 0.90421 43 4XY -0.00402 -0.05637 -0.08099 -0.12157 -0.10932 44 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 45 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 46 4 C 1S -0.27963 0.13919 0.17575 0.08568 -0.24333 47 2S 1.84344 -0.90977 -0.92896 -0.44108 1.43541 48 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 49 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 50 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 51 3S 0.62374 -0.40994 -0.88282 -0.77978 1.70170 52 3PX -0.03368 -0.00592 -0.25715 -0.25135 0.31455 53 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16260 54 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 55 4XX -1.12497 0.42554 0.75035 0.44641 -1.00283 56 4YY -0.99224 0.60425 0.59778 0.35784 -1.16254 57 4ZZ -1.08017 0.55319 0.67230 0.29696 -0.90421 58 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 59 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 60 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 61 5 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 62 2S 1.08276 -1.85279 0.85753 1.52954 -0.18195 63 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 64 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 65 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 66 3S 0.22231 -0.87025 0.68220 1.81963 -0.47888 67 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 68 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 69 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 70 4XX -0.52891 1.15413 -0.59310 -1.26208 0.25503 71 4YY -0.60131 1.15795 -0.61157 -1.03246 0.19082 72 4ZZ -0.59618 1.15499 -0.55078 -1.00191 0.15761 73 4XY 0.04328 0.03133 -0.15124 -0.00858 0.14817 74 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 75 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 76 6 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 77 2S 0.56275 -0.45017 1.48977 -1.14852 -1.36345 78 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 79 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 80 2PZ 0.00275 -0.02216 0.01155 0.00910 0.02084 81 3S 0.30116 -0.59237 1.05837 -1.36810 -1.65952 82 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 83 3PY 0.08626 0.16052 0.09274 -0.05035 0.12195 84 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 85 4XX -0.31970 0.24233 -1.00337 0.93027 0.91209 86 4YY -0.31004 0.37256 -0.91112 0.77930 1.07318 87 4ZZ -0.35849 0.38353 -1.05724 0.78603 0.94061 88 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 89 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 90 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 91 7 H 1S 0.06571 0.01928 0.09783 0.00334 0.02178 92 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 93 8 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 94 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 95 9 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 96 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 97 10 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 98 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 99 11 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 100 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 101 12 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 102 2S -0.15973 0.08199 -0.26727 0.14748 0.26726 103 13 H 1S 0.06571 -0.01927 0.09783 0.00334 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0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.52574 92 2S 0.32476 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.035436 -0.027372 -0.028050 0.372943 2 C 0.371965 4.934232 0.665112 -0.032211 -0.039849 -0.028050 3 C -0.035436 0.665112 4.826546 0.435981 -0.032211 -0.027372 4 C -0.027372 -0.032211 0.435981 4.826547 0.665112 -0.035436 5 C -0.028050 -0.039849 -0.032211 0.665112 4.934232 0.371965 6 C 0.372943 -0.028050 -0.027372 -0.035436 0.371965 5.031065 7 H 0.359874 -0.041263 -0.007369 0.003809 0.001472 -0.036899 8 H -0.051529 0.361438 -0.035830 0.005068 0.000278 0.003777 9 H 0.006482 -0.050021 0.361585 -0.047882 0.005827 -0.000093 10 H -0.000093 0.005827 -0.047882 0.361585 -0.050021 0.006482 11 H 0.003777 0.000278 0.005068 -0.035830 0.361438 -0.051529 12 H -0.032908 0.003799 0.000777 0.003142 -0.029602 0.364904 13 H -0.036899 0.001472 0.003809 -0.007369 -0.041263 0.359874 14 H 0.364904 -0.029602 0.003142 0.000777 0.003799 -0.032908 7 8 9 10 11 12 1 C 0.359874 -0.051529 0.006482 -0.000093 0.003777 -0.032908 2 C -0.041263 0.361438 -0.050021 0.005827 0.000278 0.003799 3 C -0.007369 -0.035830 0.361585 -0.047882 0.005068 0.000777 4 C 0.003809 0.005068 -0.047882 0.361585 -0.035830 0.003142 5 C 0.001472 0.000278 0.005827 -0.050021 0.361438 -0.029602 6 C -0.036899 0.003777 -0.000093 0.006482 -0.051529 0.364904 7 H 0.606490 0.002543 -0.000178 0.000007 0.000035 -0.006978 8 H 0.002543 0.600691 -0.008026 -0.000167 0.000013 -0.000140 9 H -0.000178 -0.008026 0.614979 -0.005102 -0.000167 0.000009 10 H 0.000007 -0.000167 -0.005102 0.614978 -0.008025 -0.000148 11 H 0.000035 0.000013 -0.000167 -0.008025 0.600691 -0.004162 12 H -0.006978 -0.000140 0.000009 -0.000148 -0.004162 0.599607 13 H 0.006698 0.000035 0.000007 -0.000178 0.002543 -0.037742 14 H -0.037742 -0.004162 -0.000148 0.000009 -0.000140 -0.000081 13 14 1 C -0.036899 0.364904 2 C 0.001472 -0.029602 3 C 0.003809 0.003142 4 C -0.007369 0.000777 5 C -0.041263 0.003799 6 C 0.359874 -0.032908 7 H 0.006698 -0.037742 8 H 0.000035 -0.004162 9 H 0.000007 -0.000148 10 H -0.000178 0.000009 11 H 0.002543 -0.000140 12 H -0.037742 -0.000081 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 C -0.298724 7 H 0.149503 8 H 0.126011 9 H 0.122730 10 H 0.122730 11 H 0.126011 12 H 0.139524 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 6 C -0.009697 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609293084D+02 E-N=-9.769112992244D+02 KE= 2.310702989027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612572 1.422423 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333363 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194520 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426755 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816894 38 V 0.482373 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724547 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850221 2.671698 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506155 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086373 2.133936 66 V 1.166672 2.259554 67 V 1.250755 2.325893 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578980 2.734064 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337604 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181406 3.483695 86 V 2.187770 3.600058 87 V 2.226552 3.577723 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559966 3.895593 95 V 2.609144 4.085039 96 V 2.679317 4.302161 97 V 2.691860 4.552064 98 V 2.744467 4.443223 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310702989026D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018487 0.000010155 0.000007290 2 6 -0.000016388 -0.000000151 0.000000741 3 6 0.000007468 -0.000016245 -0.000000695 4 6 0.000008274 0.000016611 0.000000668 5 6 -0.000017670 -0.000000093 -0.000000616 6 6 0.000019208 -0.000010084 -0.000007164 7 1 -0.000001361 -0.000002113 -0.000004276 8 1 -0.000001317 0.000000477 0.000003195 9 1 -0.000001245 0.000002083 0.000001810 10 1 -0.000001200 -0.000002053 -0.000001815 11 1 -0.000001213 -0.000000476 -0.000003205 12 1 -0.000006031 -0.000001018 -0.000001226 13 1 -0.000001346 0.000002106 0.000004258 14 1 -0.000005665 0.000000801 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019208 RMS 0.000007607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012758 RMS 0.000003269 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27677 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda= 0.00000000D+00 EMin= 5.63411150D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R2 2.90955 0.00000 0.00000 0.00000 0.00000 2.90955 R3 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.77261 0.00001 0.00000 0.00002 0.00002 2.77262 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00002 -0.00002 2.53852 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00001 0.00000 0.00004 0.00004 2.85779 R12 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R13 2.07184 -0.00001 0.00000 -0.00002 -0.00002 2.07183 R14 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08558 A1 1.95311 0.00000 0.00000 0.00002 0.00002 1.95313 A2 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A3 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A4 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A5 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A6 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 A7 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A8 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A9 2.10850 0.00000 0.00000 -0.00002 -0.00002 2.10848 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A11 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A12 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A13 2.10688 0.00000 0.00000 0.00001 0.00001 2.10688 A14 2.06906 0.00000 0.00000 -0.00002 -0.00002 2.06904 A15 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A16 2.10146 0.00000 0.00000 0.00002 0.00002 2.10149 A17 2.10849 0.00000 0.00000 -0.00002 -0.00002 2.10848 A18 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A19 1.95311 0.00000 0.00000 0.00002 0.00002 1.95313 A20 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A21 1.91169 0.00000 0.00000 0.00003 0.00003 1.91172 A22 1.93495 0.00000 0.00000 -0.00003 -0.00003 1.93492 A23 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89248 A24 1.84952 0.00000 0.00000 0.00000 0.00000 1.84952 D1 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D2 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D3 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D4 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 D5 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67423 D6 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D7 0.73683 0.00000 0.00000 -0.00016 -0.00016 0.73666 D8 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D9 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36264 D10 -1.36247 0.00000 0.00000 -0.00017 -0.00017 -1.36263 D11 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D12 2.82143 0.00000 0.00000 -0.00018 -0.00018 2.82125 D13 2.89512 0.00000 0.00000 -0.00019 -0.00019 2.89494 D14 -1.22977 0.00000 0.00000 -0.00021 -0.00021 -1.22998 D15 0.79583 0.00000 0.00000 -0.00019 -0.00019 0.79564 D16 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D17 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D18 3.10505 0.00000 0.00000 0.00001 0.00001 3.10506 D19 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D20 0.24079 0.00000 0.00000 -0.00006 -0.00006 0.24073 D21 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D22 -2.92091 0.00000 0.00000 -0.00005 -0.00005 -2.92096 D23 0.20058 0.00000 0.00000 -0.00004 -0.00004 0.20054 D24 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D25 3.10505 0.00000 0.00000 0.00001 0.00001 3.10506 D26 -3.08729 0.00000 0.00000 -0.00001 -0.00001 -3.08730 D27 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D28 -0.52509 0.00000 0.00000 0.00011 0.00011 -0.52499 D29 -2.67434 0.00000 0.00000 0.00011 0.00011 -2.67423 D30 1.58536 0.00000 0.00000 0.00014 0.00014 1.58550 D31 2.68532 0.00000 0.00000 0.00009 0.00009 2.68541 D32 0.53607 0.00000 0.00000 0.00010 0.00010 0.53617 D33 -1.48742 0.00000 0.00000 0.00013 0.00013 -1.48729 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.671861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4323 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8645 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5317 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.9452 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6676 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8079 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.7261 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.715 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5486 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.7261 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8078 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6677 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.9451 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.5317 -DE/DX = 0.0 ! ! A22 A(5,6,12) 110.8645 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.4323 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.8573 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -85.2227 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -153.2283 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.217 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.8783 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -78.0635 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -78.0635 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 45.5977 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 161.6559 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 165.8782 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) -70.4605 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 45.5977 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -176.8888 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 177.906 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 13.7962 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -167.3556 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -167.3556 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 11.4925 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.9341 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 177.906 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -176.8888 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.917 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.2283 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 90.8343 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 153.8573 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.458204 -0.077399 0.000000 2 6 0 -5.767133 -0.770962 -0.304274 3 6 0 -6.913664 -0.072083 -0.344135 4 6 0 -6.913664 1.380247 -0.135773 5 6 0 -5.767132 2.079126 -0.175634 6 6 0 -4.458204 1.385563 -0.479908 7 1 0 -4.292406 -0.107935 1.090697 8 1 0 -5.769167 -1.852140 -0.424894 9 1 0 -7.864364 -0.573074 -0.512658 10 1 0 -7.864364 1.881238 0.032750 11 1 0 -5.769167 3.160304 -0.055014 12 1 0 -3.616359 1.926236 -0.031577 13 1 0 -4.292406 1.416099 -1.570605 14 1 0 -3.616360 -0.618072 -0.448331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.479464 1.343337 0.000000 4 C 2.858750 2.443486 1.467200 0.000000 5 C 2.528782 2.852990 2.443487 1.343338 0.000000 6 C 1.539665 2.528783 2.858750 2.479464 1.512252 7 H 1.103649 2.135502 2.988482 3.254214 2.926029 8 H 2.246968 1.087887 2.117781 3.441190 3.939161 9 H 3.480005 2.116828 1.087760 2.204844 3.397960 10 H 3.929282 3.397959 2.204844 1.087760 2.116829 11 H 3.493476 3.939161 3.441190 2.117781 1.087887 12 H 2.173535 3.460501 3.868228 3.343827 2.161007 13 H 2.173666 2.926030 3.254214 2.988482 2.135501 14 H 1.096371 2.161007 3.343826 3.868228 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.173666 0.000000 8 H 3.493476 2.742278 0.000000 9 H 3.929282 3.942840 2.456331 0.000000 10 H 3.480005 4.223144 4.305508 2.514183 0.000000 11 H 2.246968 3.764952 5.026073 4.305508 2.456331 12 H 1.096372 2.419585 4.366395 4.952124 4.248730 13 H 1.103649 3.066791 3.764952 4.223144 3.942840 14 H 2.173534 1.756669 2.481542 4.248729 4.952124 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 2.742278 1.756669 0.000000 14 H 4.366395 2.578214 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195257 -0.731492 0.239954 2 6 0 -0.113678 -1.425043 -0.064320 3 6 0 -1.260202 -0.726153 -0.104181 4 6 0 -1.260189 0.726177 0.104181 5 6 0 -0.113651 1.425045 0.064320 6 6 0 1.195271 0.731470 -0.239954 7 1 0 1.361055 -0.762029 1.330651 8 1 0 -0.115722 -2.506221 -0.184940 9 1 0 -2.210907 -1.227136 -0.272704 10 1 0 -2.210885 1.227176 0.272704 11 1 0 -0.115676 2.506223 0.184940 12 1 0 2.037121 1.272135 0.208377 13 1 0 1.361069 0.762005 -1.330651 14 1 0 2.037097 -1.272173 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547701 5.0411563 2.6739988 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C6H8|SJH115|20-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-4.4582043,-0.0773 9938,0.|C,-5.7671333,-0.77096238,-0.304274|C,-6.9136643,-0.07208338,-0 .344135|C,-6.9136643,1.38024662,-0.135773|C,-5.7671323,2.07912562,-0.1 75634|C,-4.4582043,1.38556262,-0.479908|H,-4.2924063,-0.10793538,1.090 697|H,-5.7691673,-1.85214038,-0.424894|H,-7.8643643,-0.57307438,-0.512 658|H,-7.8643643,1.88123762,0.03275|H,-5.7691673,3.16030362,-0.055014| H,-3.6163593,1.92623562,-0.031577|H,-4.2924063,1.41609862,-1.570605|H, -3.6163603,-0.61807238,-0.448331||Version=EM64W-G09RevD.01|State=1-A|H F=-233.4189119|RMSD=3.471e-009|RMSF=7.607e-006|Dipole=0.1485155,-0.000 0001,-0.0000002|Quadrupole=1.1522406,0.9065897,-2.0588303,-0.0000012,- 0.0000006,0.2982997|PG=C01 [X(C6H8)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:42:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\CHDEHLOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4582043,-0.07739938,0. C,0,-5.7671333,-0.77096238,-0.304274 C,0,-6.9136643,-0.07208338,-0.344135 C,0,-6.9136643,1.38024662,-0.135773 C,0,-5.7671323,2.07912562,-0.175634 C,0,-4.4582043,1.38556262,-0.479908 H,0,-4.2924063,-0.10793538,1.090697 H,0,-5.7691673,-1.85214038,-0.424894 H,0,-7.8643643,-0.57307438,-0.512658 H,0,-7.8643643,1.88123762,0.03275 H,0,-5.7691673,3.16030362,-0.055014 H,0,-3.6163593,1.92623562,-0.031577 H,0,-4.2924063,1.41609862,-1.570605 H,0,-3.6163603,-0.61807238,-0.448331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.4323 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.8645 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5317 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.9452 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.6676 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.8079 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7151 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.7261 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 118.5486 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.715 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.5486 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.8078 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 118.6677 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.9451 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 109.5317 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 110.8645 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 108.4323 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.0857 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.8573 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 90.8343 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -85.2227 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -153.2283 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) 30.7147 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 42.217 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.8783 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -78.0635 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -78.0635 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 45.5977 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 161.6559 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 165.8782 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) -70.4605 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,13) 45.5977 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.9341 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -176.8888 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 177.906 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 13.7962 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -167.3556 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -167.3556 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 11.4925 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.9341 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 177.906 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -176.8888 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) -0.917 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.2283 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 90.8343 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 153.8573 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 30.7147 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,13) -85.2227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.458204 -0.077399 0.000000 2 6 0 -5.767133 -0.770962 -0.304274 3 6 0 -6.913664 -0.072083 -0.344135 4 6 0 -6.913664 1.380247 -0.135773 5 6 0 -5.767132 2.079126 -0.175634 6 6 0 -4.458204 1.385563 -0.479908 7 1 0 -4.292406 -0.107935 1.090697 8 1 0 -5.769167 -1.852140 -0.424894 9 1 0 -7.864364 -0.573074 -0.512658 10 1 0 -7.864364 1.881238 0.032750 11 1 0 -5.769167 3.160304 -0.055014 12 1 0 -3.616359 1.926236 -0.031577 13 1 0 -4.292406 1.416099 -1.570605 14 1 0 -3.616360 -0.618072 -0.448331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.479464 1.343337 0.000000 4 C 2.858750 2.443486 1.467200 0.000000 5 C 2.528782 2.852990 2.443487 1.343338 0.000000 6 C 1.539665 2.528783 2.858750 2.479464 1.512252 7 H 1.103649 2.135502 2.988482 3.254214 2.926029 8 H 2.246968 1.087887 2.117781 3.441190 3.939161 9 H 3.480005 2.116828 1.087760 2.204844 3.397960 10 H 3.929282 3.397959 2.204844 1.087760 2.116829 11 H 3.493476 3.939161 3.441190 2.117781 1.087887 12 H 2.173535 3.460501 3.868228 3.343827 2.161007 13 H 2.173666 2.926030 3.254214 2.988482 2.135501 14 H 1.096371 2.161007 3.343826 3.868228 3.460500 6 7 8 9 10 6 C 0.000000 7 H 2.173666 0.000000 8 H 3.493476 2.742278 0.000000 9 H 3.929282 3.942840 2.456331 0.000000 10 H 3.480005 4.223144 4.305508 2.514183 0.000000 11 H 2.246968 3.764952 5.026073 4.305508 2.456331 12 H 1.096372 2.419585 4.366395 4.952124 4.248730 13 H 1.103649 3.066791 3.764952 4.223144 3.942840 14 H 2.173534 1.756669 2.481542 4.248729 4.952124 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 2.742278 1.756669 0.000000 14 H 4.366395 2.578214 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195257 -0.731492 0.239954 2 6 0 -0.113678 -1.425043 -0.064320 3 6 0 -1.260202 -0.726153 -0.104181 4 6 0 -1.260189 0.726177 0.104181 5 6 0 -0.113651 1.425045 0.064320 6 6 0 1.195271 0.731470 -0.239954 7 1 0 1.361055 -0.762029 1.330651 8 1 0 -0.115722 -2.506221 -0.184940 9 1 0 -2.210907 -1.227136 -0.272704 10 1 0 -2.210885 1.227176 0.272704 11 1 0 -0.115676 2.506223 0.184940 12 1 0 2.037121 1.272135 0.208377 13 1 0 1.361069 0.762005 -1.330651 14 1 0 2.037097 -1.272173 -0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547701 5.0411563 2.6739988 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258709272132 -1.382319423551 0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.258709272132 -1.382319423551 0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.258709272132 -1.382319423551 0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258709272132 -1.382319423551 0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214820054587 -2.692940922307 -0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.214820054587 -2.692940922307 -0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.214820054587 -2.692940922307 -0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214820054587 -2.692940922307 -0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381437566033 -1.372231192574 -0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381437566033 -1.372231192574 -0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381437566033 -1.372231192574 -0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381437566033 -1.372231192574 -0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.381412460007 1.372274761885 0.196873558250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.381412460007 1.372274761885 0.196873558250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.381412460007 1.372274761885 0.196873558250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.381412460007 1.372274761885 0.196873558250 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.214768896181 2.692944852074 0.121547184867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.214768896181 2.692944852074 0.121547184867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.214768896181 2.692944852074 0.121547184867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.214768896181 2.692944852074 0.121547184867 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258734561950 1.382278099152 -0.453447344490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258734561950 1.382278099152 -0.453447344490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258734561950 1.382278099152 -0.453447344490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258734561950 1.382278099152 -0.453447344490 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.572021557632 -1.440026966847 2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.572021557632 -1.440026966847 2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.218682447565 -4.736071207961 -0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.218682447565 -4.736071207961 -0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.178008860984 -2.318950543088 -0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.178008860984 -2.318950543088 -0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.177966433974 2.319026981373 0.515335875342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.177966433974 2.319026981373 0.515335875342 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.218595798837 4.736075208069 0.349485951016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.218595798837 4.736075208069 0.349485951016 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.849600404687 2.403987443814 0.393775462392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.849600404687 2.403987443814 0.393775462392 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572047903185 1.439979910239 -2.514565968450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572047903185 1.439979910239 -2.514565968450 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849554532215 -2.404057873678 -0.393775462392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849554532215 -2.404057873678 -0.393775462392 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609293084 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Reactants\Second go\CHDEHLOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.70164 0.70193 -0.02261 -0.02510 0.00257 2 2S 0.03530 0.03572 -0.00136 -0.00126 0.00008 3 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01090 -0.01837 0.00278 0.00304 -0.00067 7 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 13 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 14 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 C 1S 0.02271 0.02480 0.68708 0.69933 -0.11408 17 2S 0.00084 0.00113 0.03418 0.03479 -0.00615 18 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 19 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 20 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 21 3S 0.00313 0.00423 -0.01041 -0.01080 0.00523 22 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 23 3PY 0.00130 0.00170 -0.00186 -0.00164 0.00154 24 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 25 4XX -0.00050 -0.00047 -0.00633 -0.00652 0.00087 26 4YY -0.00030 -0.00034 -0.00641 -0.00653 0.00094 27 4ZZ -0.00041 -0.00031 -0.00660 -0.00670 0.00096 28 4XY -0.00007 -0.00012 -0.00011 -0.00009 0.00001 29 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.00112 0.00184 0.11297 0.10236 0.69252 32 2S -0.00011 0.00020 0.00512 0.00474 0.03441 33 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00252 0.00301 -0.00822 37 3PX 0.00016 -0.00101 0.00163 0.00204 -0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00034 0.00074 39 3PZ -0.00002 -0.00014 0.00022 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00122 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00679 42 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.00112 -0.00184 0.11450 -0.10065 0.69271 47 2S -0.00011 -0.00020 0.00520 -0.00466 0.03442 48 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 49 2PY 0.00001 0.00005 -0.00003 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0.17134 24 3PZ 0.01189 0.00614 0.02046 0.08175 -0.02369 25 4XX -0.52891 -1.15414 -0.59308 -1.26208 -0.25502 26 4YY -0.60130 -1.15796 -0.61156 -1.03246 -0.19082 27 4ZZ -0.59618 -1.15500 -0.55076 -1.00191 -0.15760 28 4XY -0.04328 0.03134 0.15124 0.00858 0.14818 29 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 30 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 31 3 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 32 2S 1.84343 0.90976 -0.92898 -0.44109 -1.43541 33 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 34 2PY 0.04557 -0.14529 -0.06797 -0.10166 0.06251 35 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 36 3S 0.62374 0.40992 -0.88283 -0.77979 -1.70169 37 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 38 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 39 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 40 4XX -1.12497 -0.42553 0.75036 0.44641 1.00282 41 4YY -0.99224 -0.60424 0.59779 0.35785 1.16254 42 4ZZ -1.08017 -0.55318 0.67231 0.29697 0.90421 43 4XY -0.00402 -0.05637 -0.08099 -0.12157 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0.00003 83 3PY -0.00060 0.00000 0.00002 0.00004 0.00001 84 3PZ -0.00003 -0.00011 0.00005 0.00050 0.00007 85 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 86 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 88 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 89 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 99 11 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 100 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 101 12 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 102 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05057 77 2S -0.01171 0.30585 78 2PX 0.00000 0.00000 0.39556 79 2PY 0.00000 0.00000 0.00000 0.38813 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 81 3S -0.03405 0.22795 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10393 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09597 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10449 85 4XX -0.00134 -0.00191 0.00000 0.00000 0.00000 86 4YY -0.00123 -0.00378 0.00000 0.00000 0.00000 87 4ZZ -0.00141 -0.00045 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00014 0.00000 -0.00018 -0.00031 92 2S 0.00013 -0.00241 -0.00002 -0.00264 -0.00530 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00003 0.00031 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00009 0.00044 0.00002 0.00002 99 11 H 1S 0.00000 -0.00012 -0.00019 -0.00032 -0.00002 100 2S 0.00015 -0.00233 -0.00340 -0.00552 -0.00041 101 12 H 1S -0.00170 0.02778 0.05708 0.02347 0.01731 102 2S -0.00067 0.01076 0.03650 0.01576 0.01169 103 13 H 1S -0.00159 0.02636 0.00195 0.00003 0.09365 104 2S -0.00043 0.00858 0.00112 0.00002 0.06135 105 14 H 1S 0.00000 -0.00012 -0.00008 -0.00042 0.00000 106 2S 0.00013 -0.00208 -0.00110 -0.00629 0.00001 81 82 83 84 85 81 3S 0.28464 82 3PX 0.00000 0.09149 83 3PY 0.00000 0.00000 0.07637 84 3PZ 0.00000 0.00000 0.00000 0.08499 85 4XX -0.00046 0.00000 0.00000 0.00000 0.00125 86 4YY -0.00295 0.00000 0.00000 0.00000 -0.00002 87 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00020 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 92 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 93 8 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 94 2S 0.00073 0.00001 0.00241 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 97 10 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 98 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 99 11 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 100 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 101 12 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 102 2S 0.00795 0.03430 0.01458 0.01045 0.00285 103 13 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 104 2S 0.00317 0.00127 0.00006 0.06229 -0.00265 105 14 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 106 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00020 0.00192 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00072 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 92 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 100 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 101 12 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 102 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 103 13 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 104 2S -0.00250 0.00708 0.00000 0.00012 0.00001 105 14 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 106 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 91 92 93 94 95 91 7 H 1S 0.21337 92 2S 0.11382 0.16548 93 8 H 1S 0.00000 0.00021 0.21637 94 2S 0.00020 0.00213 0.11352 0.15729 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00114 0.21739 96 2S -0.00001 -0.00017 -0.00103 -0.00584 0.11592 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00016 -0.00068 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00118 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00487 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 104 2S 0.00047 0.00576 0.00000 0.00003 0.00000 105 14 H 1S -0.00046 -0.00766 -0.00001 -0.00064 0.00000 106 2S -0.00741 -0.02222 -0.00067 -0.00284 0.00000 96 97 98 99 100 96 2S 0.16574 97 10 H 1S -0.00068 0.21739 98 2S -0.00373 0.11592 0.16574 99 11 H 1S 0.00000 -0.00002 -0.00103 0.21637 100 2S -0.00016 -0.00114 -0.00584 0.11352 0.15729 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00064 102 2S 0.00001 0.00000 -0.00014 -0.00067 -0.00284 103 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00020 104 2S 0.00001 0.00000 -0.00017 0.00021 0.00213 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00014 0.00000 0.00001 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21525 102 2S 0.11367 0.15703 103 13 H 1S -0.00046 -0.00741 0.21337 104 2S -0.00766 -0.02222 0.11382 0.16548 105 14 H 1S 0.00000 -0.00005 -0.00002 -0.00118 0.21525 106 2S -0.00005 0.00002 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74277 19 2PY 0.73833 20 2PZ 0.56639 21 3S 0.53291 22 3PX 0.18346 23 3PY 0.23508 24 3PZ 0.41582 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00646 30 4YZ 0.00195 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99184 47 2S 0.70864 48 2PX 0.75978 49 2PY 0.73306 50 2PZ 0.57774 51 3S 0.50231 52 3PX 0.20188 53 3PY 0.20061 54 3PZ 0.43060 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01195 59 4XZ 0.00384 60 4YZ 0.00534 61 5 C 1S 1.99186 62 2S 0.70786 63 2PX 0.74277 64 2PY 0.73833 65 2PZ 0.56638 66 3S 0.53291 67 3PX 0.18346 68 3PY 0.23508 69 3PZ 0.41582 70 4XX 0.00014 71 4YY 0.01411 72 4ZZ -0.02353 73 4XY 0.00951 74 4XZ 0.00646 75 4YZ 0.00195 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.52574 92 2S 0.32476 93 8 H 1S 0.53225 94 2S 0.34174 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53343 98 2S 0.34384 99 11 H 1S 0.53225 100 2S 0.34174 101 12 H 1S 0.53050 102 2S 0.32998 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.371965 -0.035436 -0.027372 -0.028050 0.372943 2 C 0.371965 4.934231 0.665112 -0.032211 -0.039849 -0.028050 3 C -0.035436 0.665112 4.826546 0.435981 -0.032211 -0.027372 4 C -0.027372 -0.032211 0.435981 4.826547 0.665112 -0.035436 5 C -0.028050 -0.039849 -0.032211 0.665112 4.934231 0.371965 6 C 0.372943 -0.028050 -0.027372 -0.035436 0.371965 5.031065 7 H 0.359874 -0.041263 -0.007369 0.003809 0.001472 -0.036899 8 H -0.051529 0.361438 -0.035830 0.005068 0.000278 0.003777 9 H 0.006482 -0.050021 0.361585 -0.047882 0.005827 -0.000093 10 H -0.000093 0.005827 -0.047882 0.361585 -0.050021 0.006482 11 H 0.003777 0.000278 0.005068 -0.035830 0.361438 -0.051529 12 H -0.032908 0.003799 0.000777 0.003142 -0.029602 0.364904 13 H -0.036899 0.001472 0.003809 -0.007369 -0.041263 0.359874 14 H 0.364904 -0.029602 0.003142 0.000777 0.003799 -0.032908 7 8 9 10 11 12 1 C 0.359874 -0.051529 0.006482 -0.000093 0.003777 -0.032908 2 C -0.041263 0.361438 -0.050021 0.005827 0.000278 0.003799 3 C -0.007369 -0.035830 0.361585 -0.047882 0.005068 0.000777 4 C 0.003809 0.005068 -0.047882 0.361585 -0.035830 0.003142 5 C 0.001472 0.000278 0.005827 -0.050021 0.361438 -0.029602 6 C -0.036899 0.003777 -0.000093 0.006482 -0.051529 0.364904 7 H 0.606490 0.002543 -0.000178 0.000007 0.000035 -0.006978 8 H 0.002543 0.600692 -0.008026 -0.000167 0.000013 -0.000140 9 H -0.000178 -0.008026 0.614979 -0.005102 -0.000167 0.000009 10 H 0.000007 -0.000167 -0.005102 0.614979 -0.008025 -0.000148 11 H 0.000035 0.000013 -0.000167 -0.008025 0.600692 -0.004162 12 H -0.006978 -0.000140 0.000009 -0.000148 -0.004162 0.599607 13 H 0.006698 0.000035 0.000007 -0.000178 0.002543 -0.037742 14 H -0.037742 -0.004162 -0.000148 0.000009 -0.000140 -0.000081 13 14 1 C -0.036899 0.364904 2 C 0.001472 -0.029602 3 C 0.003809 0.003142 4 C -0.007369 0.000777 5 C -0.041263 0.003799 6 C 0.359874 -0.032908 7 H 0.006698 -0.037742 8 H 0.000035 -0.004162 9 H 0.000007 -0.000148 10 H -0.000178 0.000009 11 H 0.002543 -0.000140 12 H -0.037742 -0.000081 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.123125 3 C -0.115919 4 C -0.115919 5 C -0.123125 6 C -0.298724 7 H 0.149503 8 H 0.126011 9 H 0.122729 10 H 0.122729 11 H 0.126011 12 H 0.139524 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C 0.002886 3 C 0.006810 4 C 0.006810 5 C 0.002886 6 C -0.009697 APT charges: 1 1 C 0.103924 2 C -0.029413 3 C 0.000927 4 C 0.000927 5 C -0.029413 6 C 0.103924 7 H -0.043327 8 H -0.002467 9 H 0.001357 10 H 0.001357 11 H -0.002467 12 H -0.031001 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C -0.031880 3 C 0.002284 4 C 0.002284 5 C -0.031880 6 C 0.029596 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609293084D+02 E-N=-9.769112964573D+02 KE= 2.310702981335D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612571 1.422423 11 O -0.582385 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333363 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194520 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426755 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413705 37 V 0.408896 1.816894 38 V 0.482373 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724547 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850222 2.671698 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654469 62 V 0.964984 2.506155 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086373 2.133936 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345360 2.443749 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637381 72 V 1.517438 2.712555 73 V 1.578980 2.734064 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943595 3.337604 82 V 2.007152 3.402463 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181406 3.483695 86 V 2.187770 3.600058 87 V 2.226552 3.577723 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099592 94 V 2.559966 3.895593 95 V 2.609144 4.085039 96 V 2.679317 4.302161 97 V 2.691860 4.552064 98 V 2.744467 4.443223 99 V 2.945961 4.824675 100 V 3.174899 4.902442 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310702981335D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5857 -7.8108 -4.9252 -0.0010 -0.0007 -0.0006 Low frequencies --- 189.1896 300.9970 480.9321 Diagonal vibrational polarizability: 0.9949432 1.1421416 3.9889776 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1896 300.9965 480.9321 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.11 0.04 4 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 5 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 6 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 7 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 8 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 10 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 11 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 12 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 13 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3760 572.5837 674.7494 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 2 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 4 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 5 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 6 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 7 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 8 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 9 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 10 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 11 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 12 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2545 781.6821 858.7746 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 2 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 4 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 5 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 6 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 7 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 8 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 9 1 0.13 0.06 -0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 10 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 11 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 12 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 13 1 0.22 0.42 -0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 14 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2288 971.2249 972.5737 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 2 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 3 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 4 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 5 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 6 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 7 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 8 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 9 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 10 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 11 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 12 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 13 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 14 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2775 1012.6117 1053.4399 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 2 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 3 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 4 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 5 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 6 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 7 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 8 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 9 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 10 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 11 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 12 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 13 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0512 1182.5806 1201.1942 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 2 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 3 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 6 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 7 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 9 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 10 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 11 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 12 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 13 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4664 1280.9268 1369.8374 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 2 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 3 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 4 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 5 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 6 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 7 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 8 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 9 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 10 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 11 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 12 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4031 1418.5333 1456.0627 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7515 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 2 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 3 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 4 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 5 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 6 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 7 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 8 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 9 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 10 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 11 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 12 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 13 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0534 1510.5908 1659.4695 Red. masses -- 1.0805 1.1067 7.0650 Frc consts -- 1.4306 1.4879 11.4631 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 3 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 6 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 7 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 8 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 9 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 10 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 11 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 12 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 14 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2947 2979.8650 2991.0220 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8653 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 2 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 7 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 8 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6303 3075.9545 3166.1207 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3633 41.9947 0.2024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 11 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 12 1 -0.53 -0.34 -0.29 0.53 0.34 0.29 -0.02 -0.01 -0.01 13 1 0.03 0.01 -0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 14 1 0.52 -0.33 -0.28 0.54 -0.35 -0.30 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2047 3187.6892 3197.0579 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3281 58.2534 23.5391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 3 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 4 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 5 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 10 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 11 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 12 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03725 358.00144 674.92223 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.27 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.97 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.14 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328046D-43 -43.484066 -100.125762 Total V=0 0.994781D+13 12.997728 29.928374 Vib (Bot) 0.110806D-55 -55.955438 -128.842158 Vib (Bot) 1 0.105819D+01 0.024565 0.056563 Vib (Bot) 2 0.631469D+00 -0.199648 -0.459706 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057057 Vib (Bot) 4 0.310962D+00 -0.507293 -1.168085 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316378 Vib (V=0) 0.336013D+01 0.526356 1.211978 Vib (V=0) 1 0.167037D+01 0.222814 0.513047 Vib (V=0) 2 0.130545D+01 0.115761 0.266549 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018462 0.000010150 0.000007295 2 6 -0.000016425 -0.000000117 0.000000739 3 6 0.000007517 -0.000016241 -0.000000686 4 6 0.000008324 0.000016607 0.000000660 5 6 -0.000017707 -0.000000127 -0.000000614 6 6 0.000019184 -0.000010079 -0.000007169 7 1 -0.000001356 -0.000002111 -0.000004279 8 1 -0.000001315 0.000000474 0.000003195 9 1 -0.000001249 0.000002081 0.000001809 10 1 -0.000001205 -0.000002051 -0.000001814 11 1 -0.000001211 -0.000000473 -0.000003205 12 1 -0.000006022 -0.000001014 -0.000001223 13 1 -0.000001341 0.000002105 0.000004261 14 1 -0.000005656 0.000000797 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019184 RMS 0.000007610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012745 RMS 0.000003270 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33640 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018685 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R3 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R13 2.07184 -0.00001 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A3 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A4 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A5 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A9 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A10 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A11 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A12 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A13 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A14 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A15 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.10849 0.00000 0.00000 -0.00001 -0.00001 2.10848 A18 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A21 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A22 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A23 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D2 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D3 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D4 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D5 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D6 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D7 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D8 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D9 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D10 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D11 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D12 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D13 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D14 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D15 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D16 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D17 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D18 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D19 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D20 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D21 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D22 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D23 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D24 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D25 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D26 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D27 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D30 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D31 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D32 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.690784D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4323 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8645 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5317 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.9452 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6676 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8079 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.7261 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.5486 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.715 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5486 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.7261 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4049 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8078 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6677 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.9451 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.5317 -DE/DX = 0.0 ! ! A22 A(5,6,12) 110.8645 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.4323 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.8573 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 90.8343 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -85.2227 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -153.2283 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.217 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.8783 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -78.0635 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -78.0635 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 45.5977 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 161.6559 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 165.8782 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) -70.4605 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 45.5977 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.9341 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -176.8888 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 177.906 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 13.7962 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -167.3556 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -167.3556 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 11.4925 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.9341 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 177.906 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -176.8888 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.917 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.2283 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 90.8343 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 153.8573 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 30.7147 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C6H8|SJH115|20-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-4.4582043,-0.07739938,0.|C,-5.767 1333,-0.77096238,-0.304274|C,-6.9136643,-0.07208338,-0.344135|C,-6.913 6643,1.38024662,-0.135773|C,-5.7671323,2.07912562,-0.175634|C,-4.45820 43,1.38556262,-0.479908|H,-4.2924063,-0.10793538,1.090697|H,-5.7691673 ,-1.85214038,-0.424894|H,-7.8643643,-0.57307438,-0.512658|H,-7.8643643 ,1.88123762,0.03275|H,-5.7691673,3.16030362,-0.055014|H,-3.6163593,1.9 2623562,-0.031577|H,-4.2924063,1.41609862,-1.570605|H,-3.6163603,-0.61 807238,-0.448331||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|R MSD=1.793e-009|RMSF=7.610e-006|ZeroPoint=0.1227953|Thermal=0.1279737|D 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:50:17 2018.