Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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 21-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.ch k Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Cr(CO)6_op ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr -0.3096 0.57276 0. C -2.2096 0.57276 0. C -0.3096 2.47276 0. C -0.3096 -1.32724 0. C -0.3096 0.57276 -1.9 C -0.3096 0.57276 1.9 C 1.5904 0.57276 0. O -0.3096 -2.44264 0. O -3.325 0.57276 0. O -0.3096 0.57276 -3.0154 O -0.3096 3.58816 0. O -0.3096 0.57276 3.0154 O 2.7058 0.57276 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9 estimate D2E/DX2 ! ! R2 R(1,3) 1.9 estimate D2E/DX2 ! ! R3 R(1,4) 1.9 estimate D2E/DX2 ! ! R4 R(1,5) 1.9 estimate D2E/DX2 ! ! R5 R(1,6) 1.9 estimate D2E/DX2 ! ! R6 R(1,7) 1.9 estimate D2E/DX2 ! ! R7 R(2,9) 1.1154 estimate D2E/DX2 ! ! R8 R(3,11) 1.1154 estimate D2E/DX2 ! ! R9 R(4,8) 1.1154 estimate D2E/DX2 ! ! R10 R(5,10) 1.1154 estimate D2E/DX2 ! ! R11 R(6,12) 1.1154 estimate D2E/DX2 ! ! R12 R(7,13) 1.1154 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A10 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,7,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(5,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,9,8,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,3,11,9,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,4,8,9,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,5,10,8,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,12,8,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,13,8,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,7,3,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(5,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,9,8,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,11,9,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,8,9,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,10,8,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,6,12,8,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,7,13,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,7,5) -90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,6) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) 90.0 estimate D2E/DX2 ! ! D8 D(4,1,7,6) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.209598 0.572755 0.000000 3 6 0 -0.309598 2.472755 0.000000 4 6 0 -0.309598 -1.327245 0.000000 5 6 0 -0.309598 0.572755 -1.900000 6 6 0 -0.309598 0.572755 1.900000 7 6 0 1.590402 0.572755 0.000000 8 8 0 -0.309598 -2.442645 0.000000 9 8 0 -3.324998 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.015400 11 8 0 -0.309598 3.588155 0.000000 12 8 0 -0.309598 0.572755 3.015400 13 8 0 2.705802 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.900000 0.000000 3 C 1.900000 2.687006 0.000000 4 C 1.900000 2.687006 3.800000 0.000000 5 C 1.900000 2.687006 2.687006 2.687006 0.000000 6 C 1.900000 2.687006 2.687006 2.687006 3.800000 7 C 1.900000 3.800000 2.687006 2.687006 2.687006 8 O 3.015400 3.564076 4.915400 1.115400 3.564076 9 O 3.015400 1.115400 3.564076 3.564076 3.564076 10 O 3.015400 3.564076 3.564076 3.564076 1.115400 11 O 3.015400 3.564076 1.115400 4.915400 3.564076 12 O 3.015400 3.564076 3.564076 3.564076 4.915400 13 O 3.015400 4.915400 3.564076 3.564076 3.564076 6 7 8 9 10 6 C 0.000000 7 C 2.687006 0.000000 8 O 3.564076 3.564076 0.000000 9 O 3.564076 4.915400 4.264420 0.000000 10 O 4.915400 3.564076 4.264420 4.264420 0.000000 11 O 3.564076 3.564076 6.030800 4.264420 4.264420 12 O 1.115400 3.564076 4.264420 4.264420 6.030800 13 O 3.564076 1.115400 4.264420 6.030800 4.264420 11 12 13 11 O 0.000000 12 O 4.264420 0.000000 13 O 4.264420 4.264420 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.900000 3 6 0 0.000000 1.900000 0.000000 4 6 0 0.000000 -1.900000 0.000000 5 6 0 -1.900000 0.000000 0.000000 6 6 0 1.900000 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.900000 8 8 0 0.000000 -3.015400 0.000000 9 8 0 0.000000 0.000000 3.015400 10 8 0 -3.015400 0.000000 0.000000 11 8 0 0.000000 3.015400 0.000000 12 8 0 3.015400 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.015400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6693550 0.6693550 0.6693550 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 24 14 D and up 1 329.2720539 -10.00000000 0.00000000 2 59.5487597 -57.94093980 0.00000000 2 14.8265966 -10.26232850 0.00000000 S - D 0 100.0260653 3.00000000 0.00000000 1 67.8468124 25.25345990 0.00000000 2 34.6771006 210.64723660 0.00000000 2 7.6757005 235.28195870 0.00000000 2 7.2077427 -152.53434610 0.00000000 P - D 0 47.9723321 5.00000000 0.00000000 1 59.6224873 5.63902660 0.00000000 2 26.0432600 164.83621980 0.00000000 2 6.5582692 106.01680180 0.00000000 2 6.1268236 -69.85854680 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1449000000D+01 -0.9746131246D-01 0.5496000000D+00 -0.3542048247D+00 0.1052000000D+00 0.1192073955D+01 S 3 1.00 0.000000000000 0.5361000000D+01 -0.3805688991D+00 0.1449000000D+01 0.7795624981D+00 0.5496000000D+00 0.4730776989D+00 S 1 1.00 0.000000000000 0.3640000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1642000000D+02 -0.4613969753D-01 0.1914000000D+01 0.6109964672D+00 0.6241000000D+00 0.4859634739D+00 P 1 1.00 0.000000000000 0.6300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1900000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2895000000D+02 0.3377870130D-01 0.7708000000D+01 0.1780345068D+00 0.2495000000D+01 0.4370008168D+00 0.7655000000D+00 0.5941795228D+00 D 1 1.00 0.000000000000 0.1889000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 809.2524638648 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6894. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.95D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 1.90D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (A1G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -766.350752351 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0648 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (A1G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.24400 -19.24400 -19.24393 -19.24393 -19.24393 Alpha occ. eigenvalues -- -19.24390 -10.30827 -10.30827 -10.30825 -10.30825 Alpha occ. eigenvalues -- -10.30825 -10.30821 -2.88230 -1.83536 -1.83536 Alpha occ. eigenvalues -- -1.83536 -1.17038 -1.16935 -1.16935 -1.16935 Alpha occ. eigenvalues -- -1.16901 -1.16901 -0.61205 -0.57181 -0.57181 Alpha occ. eigenvalues -- -0.57181 -0.56869 -0.56869 -0.50934 -0.49335 Alpha occ. eigenvalues -- -0.49335 -0.49335 -0.48907 -0.48907 -0.48907 Alpha occ. eigenvalues -- -0.47508 -0.47508 -0.47508 -0.46839 -0.46839 Alpha occ. eigenvalues -- -0.46839 -0.44767 -0.44767 -0.41294 -0.41294 Alpha occ. eigenvalues -- -0.41294 -0.24817 -0.24817 -0.24817 Alpha virt. eigenvalues -- -0.03641 -0.03641 -0.03641 -0.01449 -0.01449 Alpha virt. eigenvalues -- -0.01449 0.00236 0.00236 0.00236 0.01571 Alpha virt. eigenvalues -- 0.01571 0.01571 0.02676 0.03786 0.03786 Alpha virt. eigenvalues -- 0.03962 0.03962 0.03962 0.19080 0.19080 Alpha virt. eigenvalues -- 0.19080 0.32656 0.32656 0.39384 0.44145 Alpha virt. eigenvalues -- 0.44145 0.44145 0.45190 0.45190 0.45190 Alpha virt. eigenvalues -- 0.58108 0.58108 0.58108 0.65054 0.68542 Alpha virt. eigenvalues -- 0.68542 0.68766 0.68766 0.68766 0.69646 Alpha virt. eigenvalues -- 0.69646 0.69646 0.71794 0.71794 0.71794 Alpha virt. eigenvalues -- 0.79360 0.80395 0.80395 0.81978 0.81978 Alpha virt. eigenvalues -- 0.81978 0.87028 0.87028 0.87028 0.95100 Alpha virt. eigenvalues -- 0.95797 0.95797 0.95797 0.96760 0.96760 Alpha virt. eigenvalues -- 0.96760 0.98590 0.98590 0.98590 1.04780 Alpha virt. eigenvalues -- 1.04780 1.11510 1.11510 1.11510 1.14026 Alpha virt. eigenvalues -- 1.14026 1.14026 1.43977 1.43977 1.45611 Alpha virt. eigenvalues -- 1.46356 1.46356 1.46586 1.46586 1.46586 Alpha virt. eigenvalues -- 1.47169 1.50025 1.50588 1.50588 1.50588 Alpha virt. eigenvalues -- 1.52576 1.52576 1.52576 1.57126 1.57126 Alpha virt. eigenvalues -- 1.57126 1.58702 1.58702 1.60943 1.60943 Alpha virt. eigenvalues -- 1.60943 1.80318 1.80318 1.80318 1.81100 Alpha virt. eigenvalues -- 1.81100 1.81995 1.81995 1.81995 1.94054 Alpha virt. eigenvalues -- 1.94858 1.94858 1.95802 1.97250 1.97250 Alpha virt. eigenvalues -- 1.97250 1.98725 1.98725 1.98725 2.08202 Alpha virt. eigenvalues -- 2.08202 2.47089 2.47089 2.47089 2.53933 Alpha virt. eigenvalues -- 2.60993 2.60993 2.60993 2.62322 2.62322 Alpha virt. eigenvalues -- 2.62322 2.64115 2.64115 2.64115 2.74222 Alpha virt. eigenvalues -- 2.74222 2.74222 2.84451 2.84451 3.07270 Alpha virt. eigenvalues -- 3.08505 3.08505 3.08505 3.14795 3.14795 Alpha virt. eigenvalues -- 56.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.116705 0.274116 0.274116 0.274116 0.274116 0.274116 2 C 0.274116 4.723646 0.001948 0.001948 0.001948 0.001948 3 C 0.274116 0.001948 4.723646 -0.018975 0.001948 0.001948 4 C 0.274116 0.001948 -0.018975 4.723646 0.001948 0.001948 5 C 0.274116 0.001948 0.001948 0.001948 4.723646 -0.018975 6 C 0.274116 0.001948 0.001948 0.001948 -0.018975 4.723646 7 C 0.274116 -0.018975 0.001948 0.001948 0.001948 0.001948 8 O 0.004176 -0.001661 0.000030 0.659966 -0.001661 -0.001661 9 O 0.004176 0.659966 -0.001661 -0.001661 -0.001661 -0.001661 10 O 0.004176 -0.001661 -0.001661 -0.001661 0.659966 0.000030 11 O 0.004176 -0.001661 0.659966 0.000030 -0.001661 -0.001661 12 O 0.004176 -0.001661 -0.001661 -0.001661 0.000030 0.659966 13 O 0.004176 0.000030 -0.001661 -0.001661 -0.001661 -0.001661 7 8 9 10 11 12 1 Cr 0.274116 0.004176 0.004176 0.004176 0.004176 0.004176 2 C -0.018975 -0.001661 0.659966 -0.001661 -0.001661 -0.001661 3 C 0.001948 0.000030 -0.001661 -0.001661 0.659966 -0.001661 4 C 0.001948 0.659966 -0.001661 -0.001661 0.000030 -0.001661 5 C 0.001948 -0.001661 -0.001661 0.659966 -0.001661 0.000030 6 C 0.001948 -0.001661 -0.001661 0.000030 -0.001661 0.659966 7 C 4.723646 -0.001661 0.000030 -0.001661 -0.001661 -0.001661 8 O -0.001661 7.571331 0.000035 0.000035 0.000000 0.000035 9 O 0.000030 0.000035 7.571331 0.000035 0.000035 0.000035 10 O -0.001661 0.000035 0.000035 7.571331 0.000035 0.000000 11 O -0.001661 0.000000 0.000035 0.000035 7.571331 0.000035 12 O -0.001661 0.000035 0.000035 0.000000 0.000035 7.571331 13 O 0.659966 0.000035 0.000000 0.000035 0.000035 0.000035 13 1 Cr 0.004176 2 C 0.000030 3 C -0.001661 4 C -0.001661 5 C -0.001661 6 C -0.001661 7 C 0.659966 8 O 0.000035 9 O 0.000000 10 O 0.000035 11 O 0.000035 12 O 0.000035 13 O 7.571331 Mulliken charges: 1 1 Cr -0.786455 2 C 0.360071 3 C 0.360071 4 C 0.360071 5 C 0.360071 6 C 0.360071 7 C 0.360071 8 O -0.228996 9 O -0.228996 10 O -0.228996 11 O -0.228996 12 O -0.228996 13 O -0.228996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.786455 2 C 0.360071 3 C 0.360071 4 C 0.360071 5 C 0.360071 6 C 0.360071 7 C 0.360071 8 O -0.228996 9 O -0.228996 10 O -0.228996 11 O -0.228996 12 O -0.228996 13 O -0.228996 Electronic spatial extent (au): = 2202.9264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8149 YY= -80.8149 ZZ= -80.8149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -945.3704 YYYY= -945.3704 ZZZZ= -945.3704 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -273.3141 XXZZ= -273.3141 YYZZ= -273.3141 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.092524638648D+02 E-N=-3.405757781260D+03 KE= 7.197199096460D+02 Symmetry AG KE= 3.191997685152D+02 Symmetry B1G KE= 1.466481035965D+01 Symmetry B2G KE= 1.466481035965D+01 Symmetry B3G KE= 1.466481035965D+01 Symmetry AU KE= 8.790732610961D-33 Symmetry B1U KE= 1.188419033506D+02 Symmetry B2U KE= 1.188419033506D+02 Symmetry B3U KE= 1.188419033506D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6894. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.082369414 0.000000000 0.000000000 3 6 0.000000000 -0.082369414 0.000000000 4 6 0.000000000 0.082369414 0.000000000 5 6 0.000000000 0.000000000 0.082369414 6 6 0.000000000 0.000000000 -0.082369414 7 6 -0.082369414 0.000000000 0.000000000 8 8 0.000000000 -0.088538059 0.000000000 9 8 -0.088538059 0.000000000 0.000000000 10 8 0.000000000 0.000000000 -0.088538059 11 8 0.000000000 0.088538059 0.000000000 12 8 0.000000000 0.000000000 0.088538059 13 8 0.088538059 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.088538059 RMS 0.047432070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088538059 RMS 0.030744834 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09668 0.10874 0.10874 Eigenvalues --- 0.10874 0.14406 0.14406 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.19144 0.25000 1.62060 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-2.95787904D-02 EMin= 5.45649271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03038096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R2 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R3 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R4 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R5 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R6 3.59048 0.00617 0.00000 0.02909 0.02909 3.61957 R7 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 R8 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 R9 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 R10 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 R11 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 R12 2.10780 0.08854 0.00000 0.05365 0.05365 2.16145 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.088538 0.000450 NO RMS Force 0.030745 0.000300 NO Maximum Displacement 0.082739 0.001800 NO RMS Displacement 0.030381 0.001200 NO Predicted change in Energy=-1.511991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.224989 0.572755 0.000000 3 6 0 -0.309598 2.488147 0.000000 4 6 0 -0.309598 -1.342636 0.000000 5 6 0 -0.309598 0.572755 -1.915391 6 6 0 -0.309598 0.572755 1.915391 7 6 0 1.605794 0.572755 0.000000 8 8 0 -0.309598 -2.486428 0.000000 9 8 0 -3.368781 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.059184 11 8 0 -0.309598 3.631939 0.000000 12 8 0 -0.309598 0.572755 3.059184 13 8 0 2.749586 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915391 0.000000 3 C 1.915391 2.708772 0.000000 4 C 1.915391 2.708772 3.830783 0.000000 5 C 1.915391 2.708772 2.708772 2.708772 0.000000 6 C 1.915391 2.708772 2.708772 2.708772 3.830783 7 C 1.915391 3.830783 2.708772 2.708772 2.708772 8 O 3.059184 3.609339 4.974575 1.143792 3.609339 9 O 3.059184 1.143792 3.609339 3.609339 3.609339 10 O 3.059184 3.609339 3.609339 3.609339 1.143792 11 O 3.059184 3.609339 1.143792 4.974575 3.609339 12 O 3.059184 3.609339 3.609339 3.609339 4.974575 13 O 3.059184 4.974575 3.609339 3.609339 3.609339 6 7 8 9 10 6 C 0.000000 7 C 2.708772 0.000000 8 O 3.609339 3.609339 0.000000 9 O 3.609339 4.974575 4.326339 0.000000 10 O 4.974575 3.609339 4.326339 4.326339 0.000000 11 O 3.609339 3.609339 6.118367 4.326339 4.326339 12 O 1.143792 3.609339 4.326339 4.326339 6.118367 13 O 3.609339 1.143792 4.326339 6.118367 4.326339 11 12 13 11 O 0.000000 12 O 4.326339 0.000000 13 O 4.326339 4.326339 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915391 3 6 0 0.000000 1.915391 0.000000 4 6 0 0.000000 -1.915391 0.000000 5 6 0 -1.915391 0.000000 0.000000 6 6 0 1.915391 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.915391 8 8 0 0.000000 -3.059184 0.000000 9 8 0 0.000000 0.000000 3.059184 10 8 0 -3.059184 0.000000 0.000000 11 8 0 0.000000 3.059184 0.000000 12 8 0 3.059184 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.059184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6522206 0.6522206 0.6522206 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 798.1215690532 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6888. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.23D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 1.90D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 symmetry-blocked form, NReq=185937873. 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) = -766.367286366 A.U. after 10 cycles NFock= 10 Conv=0.45D-09 -V/T= 2.0663 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6888. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.013084660 0.000000000 0.000000000 3 6 0.000000000 -0.013084660 0.000000000 4 6 0.000000000 0.013084660 0.000000000 5 6 0.000000000 0.000000000 0.013084660 6 6 0.000000000 0.000000000 -0.013084660 7 6 -0.013084660 0.000000000 0.000000000 8 8 0.000000000 -0.013209227 0.000000000 9 8 -0.013209227 0.000000000 0.000000000 10 8 0.000000000 0.000000000 -0.013209227 11 8 0.000000000 0.013209227 0.000000000 12 8 0.000000000 0.000000000 0.013209227 13 8 0.013209227 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013209227 RMS 0.007292694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013209227 RMS 0.004576014 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-02 DEPred=-1.51D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4848D-01 Trust test= 1.09D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09668 0.10874 0.10874 Eigenvalues --- 0.10874 0.14406 0.14406 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18520 Eigenvalues --- 0.19144 0.25000 1.39750 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-4.03488025D-06 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.18942. Iteration 1 RMS(Cart)= 0.00499507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R2 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R3 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R4 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R5 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R6 3.61957 0.00012 0.00551 -0.00187 0.00364 3.62320 R7 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 R8 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 R9 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 R10 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 R11 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 R12 2.16145 0.01321 0.01016 0.00015 0.01031 2.17177 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.013209 0.000450 NO RMS Force 0.004576 0.000300 NO Maximum Displacement 0.013953 0.001800 NO RMS Displacement 0.004995 0.001200 NO Predicted change in Energy=-3.641040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.226915 0.572755 0.000000 3 6 0 -0.309598 2.490073 0.000000 4 6 0 -0.309598 -1.344562 0.000000 5 6 0 -0.309598 0.572755 -1.917317 6 6 0 -0.309598 0.572755 1.917317 7 6 0 1.607720 0.572755 0.000000 8 8 0 -0.309598 -2.493812 0.000000 9 8 0 -3.376164 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.066567 11 8 0 -0.309598 3.639322 0.000000 12 8 0 -0.309598 0.572755 3.066567 13 8 0 2.756969 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.917317 0.000000 3 C 1.917317 2.711496 0.000000 4 C 1.917317 2.711496 3.834635 0.000000 5 C 1.917317 2.711496 2.711496 2.711496 0.000000 6 C 1.917317 2.711496 2.711496 2.711496 3.834635 7 C 1.917317 3.834635 2.711496 2.711496 2.711496 8 O 3.066567 3.616620 4.983884 1.149250 3.616620 9 O 3.066567 1.149250 3.616620 3.616620 3.616620 10 O 3.066567 3.616620 3.616620 3.616620 1.149250 11 O 3.066567 3.616620 1.149250 4.983884 3.616620 12 O 3.066567 3.616620 3.616620 3.616620 4.983884 13 O 3.066567 4.983884 3.616620 3.616620 3.616620 6 7 8 9 10 6 C 0.000000 7 C 2.711496 0.000000 8 O 3.616620 3.616620 0.000000 9 O 3.616620 4.983884 4.336781 0.000000 10 O 4.983884 3.616620 4.336781 4.336781 0.000000 11 O 3.616620 3.616620 6.133134 4.336781 4.336781 12 O 1.149250 3.616620 4.336781 4.336781 6.133134 13 O 3.616620 1.149250 4.336781 6.133134 4.336781 11 12 13 11 O 0.000000 12 O 4.336781 0.000000 13 O 4.336781 4.336781 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.917317 3 6 0 0.000000 1.917317 0.000000 4 6 0 0.000000 -1.917317 0.000000 5 6 0 -1.917317 0.000000 0.000000 6 6 0 1.917317 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.917317 8 8 0 0.000000 -3.066567 0.000000 9 8 0 0.000000 0.000000 3.066567 10 8 0 -3.066567 0.000000 0.000000 11 8 0 0.000000 3.066567 0.000000 12 8 0 3.066567 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.066567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6494980 0.6494980 0.6494980 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3059195448 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.26D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -766.367697443 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0665 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.001018375 0.000000000 0.000000000 3 6 0.000000000 -0.001018375 0.000000000 4 6 0.000000000 0.001018375 0.000000000 5 6 0.000000000 0.000000000 0.001018375 6 6 0.000000000 0.000000000 -0.001018375 7 6 -0.001018375 0.000000000 0.000000000 8 8 0.000000000 -0.000349612 0.000000000 9 8 -0.000349612 0.000000000 0.000000000 10 8 0.000000000 0.000000000 -0.000349612 11 8 0.000000000 0.000349612 0.000000000 12 8 0.000000000 0.000000000 0.000349612 13 8 0.000349612 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018375 RMS 0.000422322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668763 RMS 0.000261413 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-04 DEPred=-3.64D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 7.5425D-01 8.0366D-02 Trust test= 1.13D+00 RLast= 2.68D-02 DXMaxT set to 4.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09668 0.10874 0.10874 Eigenvalues --- 0.10874 0.14406 0.14406 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18569 Eigenvalues --- 0.19144 0.25000 1.24305 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-1.50929709D-05 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.00881. Iteration 1 RMS(Cart)= 0.00169513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.33D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R2 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R3 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R4 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R5 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R6 3.62320 -0.00067 0.00003 -0.00365 -0.00361 3.61959 R7 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 R8 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 R9 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 R10 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 R11 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 R12 2.17177 0.00035 0.00009 0.00022 0.00032 2.17208 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.003614 0.001800 NO RMS Displacement 0.001695 0.001200 NO Predicted change in Energy=-7.588916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.225002 0.572755 0.000000 3 6 0 -0.309598 2.488160 0.000000 4 6 0 -0.309598 -1.342649 0.000000 5 6 0 -0.309598 0.572755 -1.915405 6 6 0 -0.309598 0.572755 1.915405 7 6 0 1.605807 0.572755 0.000000 8 8 0 -0.309598 -2.492066 0.000000 9 8 0 -3.374419 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.064821 11 8 0 -0.309598 3.637577 0.000000 12 8 0 -0.309598 0.572755 3.064821 13 8 0 2.755224 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915405 0.000000 3 C 1.915405 2.708791 0.000000 4 C 1.915405 2.708791 3.830809 0.000000 5 C 1.915405 2.708791 2.708791 2.708791 0.000000 6 C 1.915405 2.708791 2.708791 2.708791 3.830809 7 C 1.915405 3.830809 2.708791 2.708791 2.708791 8 O 3.064821 3.614126 4.980226 1.149417 3.614126 9 O 3.064821 1.149417 3.614126 3.614126 3.614126 10 O 3.064821 3.614126 3.614126 3.614126 1.149417 11 O 3.064821 3.614126 1.149417 4.980226 3.614126 12 O 3.064821 3.614126 3.614126 3.614126 4.980226 13 O 3.064821 4.980226 3.614126 3.614126 3.614126 6 7 8 9 10 6 C 0.000000 7 C 2.708791 0.000000 8 O 3.614126 3.614126 0.000000 9 O 3.614126 4.980226 4.334312 0.000000 10 O 4.980226 3.614126 4.334312 4.334312 0.000000 11 O 3.614126 3.614126 6.129643 4.334312 4.334312 12 O 1.149417 3.614126 4.334312 4.334312 6.129643 13 O 3.614126 1.149417 4.334312 6.129643 4.334312 11 12 13 11 O 0.000000 12 O 4.334312 0.000000 13 O 4.334312 4.334312 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915405 3 6 0 0.000000 1.915405 0.000000 4 6 0 0.000000 -1.915405 0.000000 5 6 0 -1.915405 0.000000 0.000000 6 6 0 1.915405 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.915405 8 8 0 0.000000 -3.064821 0.000000 9 8 0 0.000000 0.000000 3.064821 10 8 0 -3.064821 0.000000 0.000000 11 8 0 0.000000 3.064821 0.000000 12 8 0 3.064821 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.064821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.7922539162 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.22D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -766.367706270 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0665 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.000153213 0.000000000 0.000000000 3 6 0.000000000 -0.000153213 0.000000000 4 6 0.000000000 0.000153213 0.000000000 5 6 0.000000000 0.000000000 0.000153213 6 6 0.000000000 0.000000000 -0.000153213 7 6 -0.000153213 0.000000000 0.000000000 8 8 0.000000000 -0.000043302 0.000000000 9 8 -0.000043302 0.000000000 0.000000000 10 8 0.000000000 0.000000000 -0.000043302 11 8 0.000000000 0.000043302 0.000000000 12 8 0.000000000 0.000000000 0.000043302 13 8 0.000043302 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153213 RMS 0.000062449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109911 RMS 0.000040923 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.83D-06 DEPred=-7.59D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-03 DXNew= 7.5425D-01 2.6662D-02 Trust test= 1.16D+00 RLast= 8.89D-03 DXMaxT set to 4.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09668 0.10874 0.10874 Eigenvalues --- 0.10874 0.14406 0.14406 0.14406 0.15618 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.19144 0.25000 1.24432 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.95497438D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19414 -0.19414 Iteration 1 RMS(Cart)= 0.00033557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R2 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R3 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R4 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R5 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R6 3.61959 -0.00011 -0.00070 -0.00001 -0.00071 3.61888 R7 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 R8 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 R9 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 R10 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 R11 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 R12 2.17208 0.00004 0.00006 -0.00001 0.00005 2.17213 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.400008D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9154 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9154 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.9154 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.9154 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.9154 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.9154 -DE/DX = -0.0001 ! ! R7 R(2,9) 1.1494 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1494 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1494 -DE/DX = 0.0 ! ! R10 R(5,10) 1.1494 -DE/DX = 0.0 ! ! R11 R(6,12) 1.1494 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1494 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A10 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(5,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,11,9,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(5,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,11,9,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,12,8,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,13,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,5) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(4,1,7,6) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.225002 0.572755 0.000000 3 6 0 -0.309598 2.488160 0.000000 4 6 0 -0.309598 -1.342649 0.000000 5 6 0 -0.309598 0.572755 -1.915405 6 6 0 -0.309598 0.572755 1.915405 7 6 0 1.605807 0.572755 0.000000 8 8 0 -0.309598 -2.492066 0.000000 9 8 0 -3.374419 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.064821 11 8 0 -0.309598 3.637577 0.000000 12 8 0 -0.309598 0.572755 3.064821 13 8 0 2.755224 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915405 0.000000 3 C 1.915405 2.708791 0.000000 4 C 1.915405 2.708791 3.830809 0.000000 5 C 1.915405 2.708791 2.708791 2.708791 0.000000 6 C 1.915405 2.708791 2.708791 2.708791 3.830809 7 C 1.915405 3.830809 2.708791 2.708791 2.708791 8 O 3.064821 3.614126 4.980226 1.149417 3.614126 9 O 3.064821 1.149417 3.614126 3.614126 3.614126 10 O 3.064821 3.614126 3.614126 3.614126 1.149417 11 O 3.064821 3.614126 1.149417 4.980226 3.614126 12 O 3.064821 3.614126 3.614126 3.614126 4.980226 13 O 3.064821 4.980226 3.614126 3.614126 3.614126 6 7 8 9 10 6 C 0.000000 7 C 2.708791 0.000000 8 O 3.614126 3.614126 0.000000 9 O 3.614126 4.980226 4.334312 0.000000 10 O 4.980226 3.614126 4.334312 4.334312 0.000000 11 O 3.614126 3.614126 6.129643 4.334312 4.334312 12 O 1.149417 3.614126 4.334312 4.334312 6.129643 13 O 3.614126 1.149417 4.334312 6.129643 4.334312 11 12 13 11 O 0.000000 12 O 4.334312 0.000000 13 O 4.334312 4.334312 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915405 3 6 0 0.000000 1.915405 0.000000 4 6 0 0.000000 -1.915405 0.000000 5 6 0 -1.915405 0.000000 0.000000 6 6 0 1.915405 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.915405 8 8 0 0.000000 -3.064821 0.000000 9 8 0 0.000000 0.000000 3.064821 10 8 0 -3.064821 0.000000 0.000000 11 8 0 0.000000 3.064821 0.000000 12 8 0 3.064821 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.064821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.24870 -19.24870 -19.24862 -19.24862 -19.24862 Alpha occ. eigenvalues -- -19.24859 -10.32141 -10.32141 -10.32140 -10.32140 Alpha occ. eigenvalues -- -10.32140 -10.32136 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15377 -1.15277 -1.15277 -1.15277 Alpha occ. eigenvalues -- -1.15243 -1.15243 -0.61936 -0.57626 -0.57626 Alpha occ. eigenvalues -- -0.57626 -0.57300 -0.57300 -0.50803 -0.48463 Alpha occ. eigenvalues -- -0.48463 -0.48463 -0.48170 -0.48170 -0.48170 Alpha occ. eigenvalues -- -0.46615 -0.46615 -0.46615 -0.45959 -0.45959 Alpha occ. eigenvalues -- -0.45959 -0.45139 -0.45139 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25746 -0.25746 -0.25746 Alpha virt. eigenvalues -- -0.05320 -0.05320 -0.05320 -0.03216 -0.03216 Alpha virt. eigenvalues -- -0.03216 -0.01489 -0.01489 -0.01489 0.01502 Alpha virt. eigenvalues -- 0.01502 0.01502 0.01896 0.01896 0.01896 Alpha virt. eigenvalues -- 0.02025 0.02025 0.02474 0.18953 0.18953 Alpha virt. eigenvalues -- 0.18953 0.32356 0.32356 0.36755 0.42019 Alpha virt. eigenvalues -- 0.42019 0.42019 0.45109 0.45109 0.45109 Alpha virt. eigenvalues -- 0.58060 0.58060 0.58060 0.63616 0.63616 Alpha virt. eigenvalues -- 0.64001 0.66747 0.66747 0.66747 0.67110 Alpha virt. eigenvalues -- 0.67110 0.67110 0.71715 0.71715 0.71715 Alpha virt. eigenvalues -- 0.78660 0.80612 0.80612 0.81042 0.81042 Alpha virt. eigenvalues -- 0.81042 0.86119 0.86119 0.86119 0.92073 Alpha virt. eigenvalues -- 0.95774 0.95774 0.95774 0.96049 0.96049 Alpha virt. eigenvalues -- 0.96049 0.98023 0.98023 0.98023 1.03613 Alpha virt. eigenvalues -- 1.03613 1.10154 1.10154 1.10154 1.12392 Alpha virt. eigenvalues -- 1.12392 1.12392 1.40207 1.40207 1.46531 Alpha virt. eigenvalues -- 1.46896 1.47214 1.47214 1.47276 1.47276 Alpha virt. eigenvalues -- 1.47276 1.47976 1.49733 1.49733 1.49733 Alpha virt. eigenvalues -- 1.51194 1.51194 1.51194 1.54001 1.54001 Alpha virt. eigenvalues -- 1.54001 1.57879 1.57879 1.57879 1.58332 Alpha virt. eigenvalues -- 1.58332 1.77076 1.77076 1.77076 1.78406 Alpha virt. eigenvalues -- 1.78406 1.78406 1.80486 1.80486 1.92107 Alpha virt. eigenvalues -- 1.92778 1.92778 1.93578 1.94917 1.94917 Alpha virt. eigenvalues -- 1.94917 1.96006 1.96006 1.96006 2.04892 Alpha virt. eigenvalues -- 2.04892 2.40227 2.40227 2.40227 2.47655 Alpha virt. eigenvalues -- 2.57025 2.57025 2.57025 2.58058 2.58058 Alpha virt. eigenvalues -- 2.58058 2.59851 2.59851 2.59851 2.70053 Alpha virt. eigenvalues -- 2.70053 2.70053 2.79362 2.79362 3.00574 Alpha virt. eigenvalues -- 3.02812 3.02812 3.02812 3.08077 3.08077 Alpha virt. eigenvalues -- 53.95688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.083776 0.269491 0.269491 0.269491 0.269491 0.269491 2 C 0.269491 4.747521 0.001988 0.001988 0.001988 0.001988 3 C 0.269491 0.001988 4.747521 -0.017859 0.001988 0.001988 4 C 0.269491 0.001988 -0.017859 4.747521 0.001988 0.001988 5 C 0.269491 0.001988 0.001988 0.001988 4.747521 -0.017859 6 C 0.269491 0.001988 0.001988 0.001988 -0.017859 4.747521 7 C 0.269491 -0.017859 0.001988 0.001988 0.001988 0.001988 8 O 0.002006 -0.001520 0.000031 0.632189 -0.001520 -0.001520 9 O 0.002006 0.632189 -0.001520 -0.001520 -0.001520 -0.001520 10 O 0.002006 -0.001520 -0.001520 -0.001520 0.632189 0.000031 11 O 0.002006 -0.001520 0.632189 0.000031 -0.001520 -0.001520 12 O 0.002006 -0.001520 -0.001520 -0.001520 0.000031 0.632189 13 O 0.002006 0.000031 -0.001520 -0.001520 -0.001520 -0.001520 7 8 9 10 11 12 1 Cr 0.269491 0.002006 0.002006 0.002006 0.002006 0.002006 2 C -0.017859 -0.001520 0.632189 -0.001520 -0.001520 -0.001520 3 C 0.001988 0.000031 -0.001520 -0.001520 0.632189 -0.001520 4 C 0.001988 0.632189 -0.001520 -0.001520 0.000031 -0.001520 5 C 0.001988 -0.001520 -0.001520 0.632189 -0.001520 0.000031 6 C 0.001988 -0.001520 -0.001520 0.000031 -0.001520 0.632189 7 C 4.747521 -0.001520 0.000031 -0.001520 -0.001520 -0.001520 8 O -0.001520 7.619712 0.000025 0.000025 0.000000 0.000025 9 O 0.000031 0.000025 7.619712 0.000025 0.000025 0.000025 10 O -0.001520 0.000025 0.000025 7.619712 0.000025 0.000000 11 O -0.001520 0.000000 0.000025 0.000025 7.619712 0.000025 12 O -0.001520 0.000025 0.000025 0.000000 0.000025 7.619712 13 O 0.632189 0.000025 0.000000 0.000025 0.000025 0.000025 13 1 Cr 0.002006 2 C 0.000031 3 C -0.001520 4 C -0.001520 5 C -0.001520 6 C -0.001520 7 C 0.632189 8 O 0.000025 9 O 0.000000 10 O 0.000025 11 O 0.000025 12 O 0.000025 13 O 7.619712 Mulliken charges: 1 1 Cr -0.712763 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247959 9 O -0.247959 10 O -0.247959 11 O -0.247959 12 O -0.247959 13 O -0.247959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.712763 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247959 9 O -0.247959 10 O -0.247959 11 O -0.247959 12 O -0.247959 13 O -0.247959 Electronic spatial extent (au): = 2264.7372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0465 YY= -82.0465 ZZ= -82.0465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5686 YYYY= -983.5686 ZZZZ= -983.5686 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1245 XXZZ= -283.1245 YYZZ= -283.1245 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.967922539162D+02 E-N=-3.379795417590D+03 KE= 7.185710857017D+02 Symmetry AG KE= 3.187033628326D+02 Symmetry B1G KE= 1.464476048580D+01 Symmetry B2G KE= 1.464476048580D+01 Symmetry B3G KE= 1.464476048580D+01 Symmetry AU KE= 8.007542459888D-33 Symmetry B1U KE= 1.186444804706D+02 Symmetry B2U KE= 1.186444804706D+02 Symmetry B3U KE= 1.186444804706D+02 1|1| IMPERIAL COLLEGE-SKCH-135-028|FOpt|RB3LYP|Gen|C6Cr1O6|JH3817|21-M ay-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfinput| |Cr(CO)6_op||0,1|Cr,-0.30959752,0.57275541,0.|C,-2.2250021532,0.572755 41,0.|C,-0.30959752,2.4881600432,0.|C,-0.30959752,-1.3426492232,0.|C,- 0.30959752,0.57275541,-1.9154046332|C,-0.30959752,0.57275541,1.9154046 332|C,1.6058071132,0.57275541,0.|O,-0.30959752,-2.4920659881,0.|O,-3.3 744189181,0.57275541,0.|O,-0.30959752,0.57275541,-3.0648213981|O,-0.30 959752,3.6375768081,0.|O,-0.30959752,0.57275541,3.0648213981|O,2.75522 38781,0.57275541,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-766.3677 063|RMSD=1.239e-009|RMSF=6.245e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0 .,0.,0.,0.|PG=OH [O(Cr1),3C4(O1C1.C1O1)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:17:39 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.chk" ---------- Cr(CO)6_op ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cr,0,-0.30959752,0.57275541,0. C,0,-2.2250021532,0.57275541,0. C,0,-0.30959752,2.4881600432,0. C,0,-0.30959752,-1.3426492232,0. C,0,-0.30959752,0.57275541,-1.9154046332 C,0,-0.30959752,0.57275541,1.9154046332 C,0,1.6058071132,0.57275541,0. O,0,-0.30959752,-2.4920659881,0. O,0,-3.3744189181,0.57275541,0. O,0,-0.30959752,0.57275541,-3.0648213981 O,0,-0.30959752,3.6375768081,0. O,0,-0.30959752,0.57275541,3.0648213981 O,0,2.7552238781,0.57275541,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9154 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9154 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9154 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9154 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9154 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.9154 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1494 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1494 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1494 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.1494 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.1494 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.1494 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(5,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,9,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,3,11,9,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,4,8,9,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,5,10,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,6,12,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,7,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(5,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,9,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,3,11,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,4,8,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,5,10,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,6,12,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,7,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,5) -90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,6) 90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) 90.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,7,6) -90.0 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 24 0 -0.309598 0.572755 0.000000 2 6 0 -2.225002 0.572755 0.000000 3 6 0 -0.309598 2.488160 0.000000 4 6 0 -0.309598 -1.342649 0.000000 5 6 0 -0.309598 0.572755 -1.915405 6 6 0 -0.309598 0.572755 1.915405 7 6 0 1.605807 0.572755 0.000000 8 8 0 -0.309598 -2.492066 0.000000 9 8 0 -3.374419 0.572755 0.000000 10 8 0 -0.309598 0.572755 -3.064821 11 8 0 -0.309598 3.637577 0.000000 12 8 0 -0.309598 0.572755 3.064821 13 8 0 2.755224 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915405 0.000000 3 C 1.915405 2.708791 0.000000 4 C 1.915405 2.708791 3.830809 0.000000 5 C 1.915405 2.708791 2.708791 2.708791 0.000000 6 C 1.915405 2.708791 2.708791 2.708791 3.830809 7 C 1.915405 3.830809 2.708791 2.708791 2.708791 8 O 3.064821 3.614126 4.980226 1.149417 3.614126 9 O 3.064821 1.149417 3.614126 3.614126 3.614126 10 O 3.064821 3.614126 3.614126 3.614126 1.149417 11 O 3.064821 3.614126 1.149417 4.980226 3.614126 12 O 3.064821 3.614126 3.614126 3.614126 4.980226 13 O 3.064821 4.980226 3.614126 3.614126 3.614126 6 7 8 9 10 6 C 0.000000 7 C 2.708791 0.000000 8 O 3.614126 3.614126 0.000000 9 O 3.614126 4.980226 4.334312 0.000000 10 O 4.980226 3.614126 4.334312 4.334312 0.000000 11 O 3.614126 3.614126 6.129643 4.334312 4.334312 12 O 1.149417 3.614126 4.334312 4.334312 6.129643 13 O 3.614126 1.149417 4.334312 6.129643 4.334312 11 12 13 11 O 0.000000 12 O 4.334312 0.000000 13 O 4.334312 4.334312 0.000000 Stoichiometry C6CrO6 Framework group OH[O(Cr),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915405 3 6 0 0.000000 1.915405 0.000000 4 6 0 0.000000 -1.915405 0.000000 5 6 0 -1.915405 0.000000 0.000000 6 6 0 1.915405 0.000000 0.000000 7 6 0 0.000000 0.000000 -1.915405 8 8 0 0.000000 -3.064821 0.000000 9 8 0 0.000000 0.000000 3.064821 10 8 0 -3.064821 0.000000 0.000000 11 8 0 0.000000 3.064821 0.000000 12 8 0 3.064821 0.000000 0.000000 13 8 0 0.000000 0.000000 -3.064821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 Basis read from chk: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Lab s\Cr(CO)6_JH_2.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1449000000D+01 -0.9746131246D-01 0.5496000000D+00 -0.3542048247D+00 0.1052000000D+00 0.1192073955D+01 S 3 1.00 0.000000000000 0.5361000000D+01 -0.3805688991D+00 0.1449000000D+01 0.7795624981D+00 0.5496000000D+00 0.4730776989D+00 S 1 1.00 0.000000000000 0.3640000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1642000000D+02 -0.4613969753D-01 0.1914000000D+01 0.6109964672D+00 0.6241000000D+00 0.4859634739D+00 P 1 1.00 0.000000000000 0.6300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1900000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2895000000D+02 0.3377870130D-01 0.7708000000D+01 0.1780345068D+00 0.2495000000D+01 0.4370008168D+00 0.7655000000D+00 0.5941795228D+00 D 1 1.00 0.000000000000 0.1889000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.7922539162 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+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. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.22D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Cr(CO)6_JH_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -766.367706270 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0665 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.12362114D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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 symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 1.87D+02 6.31D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 3.06D+01 1.18D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.30D+00 4.68D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 6.38D-01 1.60D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.71D-01 1.69D-01. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 9.68D-02 9.01D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.24D-02 4.41D-02. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 3.09D-04 5.23D-03. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 4.95D-06 6.64D-04. 8 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 1.21D-07 6.51D-05. 3 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.72D-09 1.25D-05. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 1.58D-11 7.11D-07. 1 vectors produced by pass 12 Test12= 5.76D-14 8.33D-09 XBig12= 8.66D-14 5.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.22D-15 Solved reduced A of dimension 122 with 12 vectors. Isotropic polarizability for W= 0.000000 109.00 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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.24870 -19.24870 -19.24862 -19.24862 -19.24862 Alpha occ. eigenvalues -- -19.24859 -10.32141 -10.32141 -10.32140 -10.32140 Alpha occ. eigenvalues -- -10.32140 -10.32136 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15377 -1.15277 -1.15277 -1.15277 Alpha occ. eigenvalues -- -1.15243 -1.15243 -0.61936 -0.57626 -0.57626 Alpha occ. eigenvalues -- -0.57626 -0.57300 -0.57300 -0.50803 -0.48463 Alpha occ. eigenvalues -- -0.48463 -0.48463 -0.48170 -0.48170 -0.48170 Alpha occ. eigenvalues -- -0.46615 -0.46615 -0.46615 -0.45959 -0.45959 Alpha occ. eigenvalues -- -0.45959 -0.45139 -0.45139 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25746 -0.25746 -0.25746 Alpha virt. eigenvalues -- -0.05320 -0.05320 -0.05320 -0.03216 -0.03216 Alpha virt. eigenvalues -- -0.03216 -0.01489 -0.01489 -0.01489 0.01502 Alpha virt. eigenvalues -- 0.01502 0.01502 0.01896 0.01896 0.01896 Alpha virt. eigenvalues -- 0.02025 0.02025 0.02474 0.18953 0.18953 Alpha virt. eigenvalues -- 0.18953 0.32356 0.32356 0.36755 0.42019 Alpha virt. eigenvalues -- 0.42019 0.42019 0.45109 0.45109 0.45109 Alpha virt. eigenvalues -- 0.58060 0.58060 0.58060 0.63616 0.63616 Alpha virt. eigenvalues -- 0.64001 0.66747 0.66747 0.66747 0.67110 Alpha virt. eigenvalues -- 0.67110 0.67110 0.71715 0.71715 0.71715 Alpha virt. eigenvalues -- 0.78660 0.80612 0.80612 0.81042 0.81042 Alpha virt. eigenvalues -- 0.81042 0.86119 0.86119 0.86119 0.92073 Alpha virt. eigenvalues -- 0.95774 0.95774 0.95774 0.96049 0.96049 Alpha virt. eigenvalues -- 0.96049 0.98023 0.98023 0.98023 1.03613 Alpha virt. eigenvalues -- 1.03613 1.10154 1.10154 1.10154 1.12392 Alpha virt. eigenvalues -- 1.12392 1.12392 1.40207 1.40207 1.46531 Alpha virt. eigenvalues -- 1.46896 1.47214 1.47214 1.47276 1.47276 Alpha virt. eigenvalues -- 1.47276 1.47976 1.49733 1.49733 1.49733 Alpha virt. eigenvalues -- 1.51194 1.51194 1.51194 1.54001 1.54001 Alpha virt. eigenvalues -- 1.54001 1.57879 1.57879 1.57879 1.58332 Alpha virt. eigenvalues -- 1.58332 1.77076 1.77076 1.77076 1.78406 Alpha virt. eigenvalues -- 1.78406 1.78406 1.80486 1.80486 1.92107 Alpha virt. eigenvalues -- 1.92778 1.92778 1.93578 1.94917 1.94917 Alpha virt. eigenvalues -- 1.94917 1.96006 1.96006 1.96006 2.04892 Alpha virt. eigenvalues -- 2.04892 2.40227 2.40227 2.40227 2.47655 Alpha virt. eigenvalues -- 2.57025 2.57025 2.57025 2.58058 2.58058 Alpha virt. eigenvalues -- 2.58058 2.59851 2.59851 2.59851 2.70053 Alpha virt. eigenvalues -- 2.70053 2.70053 2.79362 2.79362 3.00574 Alpha virt. eigenvalues -- 3.02812 3.02812 3.02812 3.08077 3.08077 Alpha virt. eigenvalues -- 53.95688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.083776 0.269491 0.269491 0.269491 0.269491 0.269491 2 C 0.269491 4.747521 0.001988 0.001988 0.001988 0.001988 3 C 0.269491 0.001988 4.747521 -0.017859 0.001988 0.001988 4 C 0.269491 0.001988 -0.017859 4.747521 0.001988 0.001988 5 C 0.269491 0.001988 0.001988 0.001988 4.747521 -0.017859 6 C 0.269491 0.001988 0.001988 0.001988 -0.017859 4.747521 7 C 0.269491 -0.017859 0.001988 0.001988 0.001988 0.001988 8 O 0.002006 -0.001520 0.000031 0.632189 -0.001520 -0.001520 9 O 0.002006 0.632189 -0.001520 -0.001520 -0.001520 -0.001520 10 O 0.002006 -0.001520 -0.001520 -0.001520 0.632189 0.000031 11 O 0.002006 -0.001520 0.632189 0.000031 -0.001520 -0.001520 12 O 0.002006 -0.001520 -0.001520 -0.001520 0.000031 0.632189 13 O 0.002006 0.000031 -0.001520 -0.001520 -0.001520 -0.001520 7 8 9 10 11 12 1 Cr 0.269491 0.002006 0.002006 0.002006 0.002006 0.002006 2 C -0.017859 -0.001520 0.632189 -0.001520 -0.001520 -0.001520 3 C 0.001988 0.000031 -0.001520 -0.001520 0.632189 -0.001520 4 C 0.001988 0.632189 -0.001520 -0.001520 0.000031 -0.001520 5 C 0.001988 -0.001520 -0.001520 0.632189 -0.001520 0.000031 6 C 0.001988 -0.001520 -0.001520 0.000031 -0.001520 0.632189 7 C 4.747521 -0.001520 0.000031 -0.001520 -0.001520 -0.001520 8 O -0.001520 7.619712 0.000025 0.000025 0.000000 0.000025 9 O 0.000031 0.000025 7.619712 0.000025 0.000025 0.000025 10 O -0.001520 0.000025 0.000025 7.619712 0.000025 0.000000 11 O -0.001520 0.000000 0.000025 0.000025 7.619712 0.000025 12 O -0.001520 0.000025 0.000025 0.000000 0.000025 7.619712 13 O 0.632189 0.000025 0.000000 0.000025 0.000025 0.000025 13 1 Cr 0.002006 2 C 0.000031 3 C -0.001520 4 C -0.001520 5 C -0.001520 6 C -0.001520 7 C 0.632189 8 O 0.000025 9 O 0.000000 10 O 0.000025 11 O 0.000025 12 O 0.000025 13 O 7.619712 Mulliken charges: 1 1 Cr -0.712763 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247959 9 O -0.247959 10 O -0.247959 11 O -0.247959 12 O -0.247959 13 O -0.247959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.712763 2 C 0.366752 3 C 0.366752 4 C 0.366752 5 C 0.366752 6 C 0.366752 7 C 0.366752 8 O -0.247959 9 O -0.247959 10 O -0.247959 11 O -0.247959 12 O -0.247959 13 O -0.247959 APT charges: 1 1 Cr -2.544089 2 C 1.197290 3 C 1.197290 4 C 1.197290 5 C 1.197290 6 C 1.197290 7 C 1.197290 8 O -0.773275 9 O -0.773275 10 O -0.773275 11 O -0.773275 12 O -0.773275 13 O -0.773275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr -2.544089 2 C 1.197290 3 C 1.197290 4 C 1.197290 5 C 1.197290 6 C 1.197290 7 C 1.197290 8 O -0.773275 9 O -0.773275 10 O -0.773275 11 O -0.773275 12 O -0.773275 13 O -0.773275 Electronic spatial extent (au): = 2264.7372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0465 YY= -82.0465 ZZ= -82.0465 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.5685 YYYY= -983.5685 ZZZZ= -983.5685 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1245 XXZZ= -283.1245 YYZZ= -283.1245 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.967922539162D+02 E-N=-3.379795421441D+03 KE= 7.185710870642D+02 Symmetry AG KE= 3.187033631113D+02 Symmetry B1G KE= 1.464476075173D+01 Symmetry B2G KE= 1.464476075173D+01 Symmetry B3G KE= 1.464476075173D+01 Symmetry AU KE= 8.016640437361D-33 Symmetry B1U KE= 1.186444805659D+02 Symmetry B2U KE= 1.186444805659D+02 Symmetry B3U KE= 1.186444805659D+02 Exact polarizability: 108.999 0.000 108.999 0.000 0.000 108.999 Approx polarizability: 214.467 0.000 214.467 0.000 0.000 214.467 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1492 LenP2D= 6834. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0013 -0.0010 11.7482 11.7482 11.7482 Low frequencies --- 66.6574 66.6574 66.6574 Diagonal vibrational polarizability: 28.7740160 28.7740154 28.7740149 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 T2U T2U T2U Frequencies -- 66.6574 66.6574 66.6574 Red. masses -- 15.3626 15.3626 15.3626 Frc consts -- 0.0402 0.0402 0.0402 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.20 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 3 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 4 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 5 6 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.20 6 6 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.20 7 6 -0.20 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 8 8 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 9 8 -0.46 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 11 8 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 12 8 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 13 8 -0.46 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 95.5134 95.5134 95.5134 Red. masses -- 15.5545 15.5545 15.5545 Frc consts -- 0.0836 0.0836 0.0836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 -0.17 0.00 3 6 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 4 6 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 5 6 0.00 0.17 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 6 6 0.00 -0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.17 0.00 8 8 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 9 8 0.00 0.00 0.00 0.47 0.00 0.00 0.00 -0.47 0.00 10 8 0.00 0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 11 8 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 12 8 0.00 -0.47 0.00 0.00 0.00 0.47 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 0.47 0.00 7 8 9 T1U T1U T1U Frequencies -- 107.0591 107.0591 107.0591 Red. masses -- 17.2927 17.2927 17.2927 Frc consts -- 0.1168 0.1168 0.1168 IR Inten -- 1.1080 1.1080 1.1080 Atom AN X Y Z X Y Z X Y Z 1 24 0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.23 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.27 3 6 -0.01 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.01 5 6 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 6 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.27 8 8 -0.41 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.41 9 8 -0.41 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 0.26 10 8 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 -0.41 11 8 -0.41 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.41 12 8 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 -0.41 13 8 -0.41 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 0.26 10 11 12 T1G T1G T1G Frequencies -- 358.1937 358.1937 358.1937 Red. masses -- 12.7200 12.7200 12.7200 Frc consts -- 0.9616 0.9616 0.9616 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 3 6 0.00 0.00 0.45 0.45 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.45 -0.45 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 -0.45 6 6 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 0.45 7 6 0.00 0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 8 8 0.00 0.00 0.21 0.21 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.21 11 8 0.00 0.00 -0.21 -0.21 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 -0.21 13 8 0.00 -0.21 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 13 14 15 A1G EG EG Frequencies -- 380.7312 385.9968 385.9968 Red. masses -- 14.1114 14.0777 14.0777 Frc consts -- 1.2052 1.2358 1.2358 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.28 0.00 0.00 0.38 0.00 0.00 0.12 3 6 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 -0.39 0.00 4 6 0.00 0.28 0.00 0.00 0.09 0.00 0.00 0.39 0.00 5 6 0.28 0.00 0.00 0.29 0.00 0.00 -0.27 0.00 0.00 6 6 -0.28 0.00 0.00 -0.29 0.00 0.00 0.27 0.00 0.00 7 6 0.00 0.00 0.28 0.00 0.00 -0.38 0.00 0.00 -0.12 8 8 0.00 0.30 0.00 0.00 0.09 0.00 0.00 0.41 0.00 9 8 0.00 0.00 -0.30 0.00 0.00 0.40 0.00 0.00 0.12 10 8 0.30 0.00 0.00 0.31 0.00 0.00 -0.28 0.00 0.00 11 8 0.00 -0.30 0.00 0.00 -0.09 0.00 0.00 -0.41 0.00 12 8 -0.30 0.00 0.00 -0.31 0.00 0.00 0.28 0.00 0.00 13 8 0.00 0.00 0.30 0.00 0.00 -0.40 0.00 0.00 -0.12 16 17 18 T1U T1U T1U Frequencies -- 429.8105 429.8105 429.8105 Red. masses -- 16.5317 16.5317 16.5317 Frc consts -- 1.7994 1.7994 1.7994 IR Inten -- 34.3593 34.3593 34.3593 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.28 0.00 0.00 0.00 0.28 0.28 0.00 0.00 2 6 0.00 0.27 0.00 0.00 0.00 -0.38 0.27 0.00 0.00 3 6 0.00 -0.38 0.00 0.00 0.00 0.27 0.27 0.00 0.00 4 6 0.00 -0.38 0.00 0.00 0.00 0.27 0.27 0.00 0.00 5 6 0.00 0.27 0.00 0.00 0.00 0.27 -0.38 0.00 0.00 6 6 0.00 0.27 0.00 0.00 0.00 0.27 -0.38 0.00 0.00 7 6 0.00 0.27 0.00 0.00 0.00 -0.38 0.27 0.00 0.00 8 8 0.00 -0.39 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 9 8 0.00 -0.10 0.00 0.00 0.00 -0.39 -0.10 0.00 0.00 10 8 0.00 -0.10 0.00 0.00 0.00 -0.10 -0.39 0.00 0.00 11 8 0.00 -0.39 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 12 8 0.00 -0.10 0.00 0.00 0.00 -0.10 -0.39 0.00 0.00 13 8 0.00 -0.10 0.00 0.00 0.00 -0.39 -0.10 0.00 0.00 19 20 21 T2U T2U T2U Frequencies -- 532.9760 532.9760 532.9760 Red. masses -- 12.3824 12.3824 12.3824 Frc consts -- 2.0724 2.0724 2.0724 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 5 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 7 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 9 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 10 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 12 8 0.00 0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.00 13 8 0.00 -0.15 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 548.0756 548.0756 548.0756 Red. masses -- 12.2604 12.2604 12.2604 Frc consts -- 2.1699 2.1699 2.1699 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 3 6 0.00 0.00 0.48 0.48 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.48 -0.48 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.48 6 6 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.48 7 6 0.00 -0.48 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 8 8 0.00 0.00 0.13 0.13 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.13 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.13 11 8 0.00 0.00 -0.13 -0.13 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 -0.13 13 8 0.00 0.13 0.00 0.00 0.00 0.00 0.13 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 691.9422 691.9422 691.9422 Red. masses -- 16.9416 16.9416 16.9416 Frc consts -- 4.7791 4.7791 4.7791 IR Inten -- 196.5154 196.5154 196.5154 Atom AN X Y Z X Y Z X Y Z 1 24 0.34 0.00 0.00 0.00 0.00 0.34 0.00 0.34 0.00 2 6 -0.45 0.00 0.00 0.00 0.00 -0.07 0.00 -0.45 0.00 3 6 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 -0.07 0.00 4 6 -0.45 0.00 0.00 0.00 0.00 -0.45 0.00 -0.07 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 6 6 -0.07 0.00 0.00 0.00 0.00 -0.45 0.00 -0.45 0.00 7 6 -0.45 0.00 0.00 0.00 0.00 -0.07 0.00 -0.45 0.00 8 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 0.00 9 8 0.12 0.00 0.00 0.00 0.00 -0.07 0.00 0.12 0.00 10 8 -0.07 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 11 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 0.00 12 8 -0.07 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 13 8 0.12 0.00 0.00 0.00 0.00 -0.07 0.00 0.12 0.00 28 29 30 T1U T1U T1U Frequencies -- 2086.2384 2086.2384 2086.2384 Red. masses -- 13.4228 13.4228 13.4228 Frc consts -- 34.4208 34.4208 34.4208 IR Inten -- 1637.0003 1637.0003 1637.0003 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 -0.04 3 6 0.00 0.45 0.00 0.00 -0.06 0.00 0.00 -0.34 0.00 4 6 0.00 0.45 0.00 0.00 -0.06 0.00 0.00 -0.34 0.00 5 6 0.34 0.00 0.00 0.01 0.00 0.00 0.46 0.00 0.00 6 6 0.34 0.00 0.00 0.01 0.00 0.00 0.46 0.00 0.00 7 6 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 -0.04 8 8 0.00 -0.34 0.00 0.00 0.04 0.00 0.00 0.25 0.00 9 8 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 0.00 0.03 10 8 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.34 0.00 0.00 11 8 0.00 -0.34 0.00 0.00 0.04 0.00 0.00 0.25 0.00 12 8 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.34 0.00 0.00 13 8 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 0.00 0.03 31 32 33 EG EG A1G Frequencies -- 2105.9790 2105.9790 2188.7210 Red. masses -- 13.3656 13.3656 13.3353 Frc consts -- 34.9259 34.9259 37.6388 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.47 0.00 0.00 -0.33 3 6 0.00 0.39 0.00 0.00 -0.26 0.00 0.00 -0.33 0.00 4 6 0.00 -0.39 0.00 0.00 0.26 0.00 0.00 0.33 0.00 5 6 0.42 0.00 0.00 0.20 0.00 0.00 0.33 0.00 0.00 6 6 -0.42 0.00 0.00 -0.20 0.00 0.00 -0.33 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.47 0.00 0.00 0.33 8 8 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 9 8 0.00 0.00 -0.03 0.00 0.00 -0.34 0.00 0.00 0.24 10 8 -0.30 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 11 8 0.00 -0.28 0.00 0.00 0.19 0.00 0.00 0.24 0.00 12 8 0.30 0.00 0.00 0.15 0.00 0.00 0.24 0.00 0.00 13 8 0.00 0.00 0.03 0.00 0.00 0.34 0.00 0.00 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 24 and mass 51.94051 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 219.91000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2774.969012774.969012774.96901 X -0.70658 0.70763 0.00000 Y 0.70763 0.70658 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03121 0.03121 0.03121 Rotational constants (GHZ): 0.65036 0.65036 0.65036 Zero-point vibrational energy 133400.4 (Joules/Mol) 31.88346 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.90 95.90 95.90 137.42 137.42 (Kelvin) 137.42 154.03 154.03 154.03 515.36 515.36 515.36 547.79 555.36 555.36 618.40 618.40 618.40 766.83 766.83 766.83 788.56 788.56 788.56 995.55 995.55 995.55 3001.63 3001.63 3001.63 3030.03 3030.03 3149.08 Zero-point correction= 0.050810 (Hartree/Particle) Thermal correction to Energy= 0.064838 Thermal correction to Enthalpy= 0.065783 Thermal correction to Gibbs Free Energy= 0.011662 Sum of electronic and zero-point Energies= -766.316897 Sum of electronic and thermal Energies= -766.302868 Sum of electronic and thermal Enthalpies= -766.301924 Sum of electronic and thermal Free Energies= -766.356044 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.687 46.507 113.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.067 Rotational 0.889 2.981 25.120 Vibrational 38.909 40.545 46.719 Vibration 1 0.598 1.970 4.250 Vibration 2 0.598 1.970 4.250 Vibration 3 0.598 1.970 4.250 Vibration 4 0.603 1.952 3.544 Vibration 5 0.603 1.952 3.544 Vibration 6 0.603 1.952 3.544 Vibration 7 0.606 1.944 3.322 Vibration 8 0.606 1.944 3.322 Vibration 9 0.606 1.944 3.322 Vibration 10 0.733 1.558 1.130 Vibration 11 0.733 1.558 1.130 Vibration 12 0.733 1.558 1.130 Vibration 13 0.750 1.511 1.036 Vibration 14 0.755 1.500 1.016 Vibration 15 0.755 1.500 1.016 Vibration 16 0.791 1.405 0.859 Vibration 17 0.791 1.405 0.859 Vibration 18 0.791 1.405 0.859 Vibration 19 0.888 1.177 0.581 Vibration 20 0.888 1.177 0.581 Vibration 21 0.888 1.177 0.581 Vibration 22 0.903 1.144 0.548 Vibration 23 0.903 1.144 0.548 Vibration 24 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.432470D-05 -5.364044 -12.351169 Total V=0 0.101546D+19 18.006664 41.461876 Vib (Bot) 0.489340D-18 -18.310389 -42.161230 Vib (Bot) 1 0.309544D+01 0.490723 1.129931 Vib (Bot) 2 0.309544D+01 0.490723 1.129931 Vib (Bot) 3 0.309544D+01 0.490723 1.129931 Vib (Bot) 4 0.215050D+01 0.332540 0.765702 Vib (Bot) 5 0.215050D+01 0.332540 0.765702 Vib (Bot) 6 0.215050D+01 0.332540 0.765702 Vib (Bot) 7 0.191425D+01 0.281999 0.649327 Vib (Bot) 8 0.191425D+01 0.281999 0.649327 Vib (Bot) 9 0.191425D+01 0.281999 0.649327 Vib (Bot) 10 0.512323D+00 -0.290457 -0.668801 Vib (Bot) 11 0.512323D+00 -0.290457 -0.668801 Vib (Bot) 12 0.512323D+00 -0.290457 -0.668801 Vib (Bot) 13 0.474648D+00 -0.323629 -0.745183 Vib (Bot) 14 0.466439D+00 -0.331205 -0.762629 Vib (Bot) 15 0.466439D+00 -0.331205 -0.762629 Vib (Bot) 16 0.405445D+00 -0.392068 -0.902770 Vib (Bot) 17 0.405445D+00 -0.392068 -0.902770 Vib (Bot) 18 0.405445D+00 -0.392068 -0.902770 Vib (Bot) 19 0.299235D+00 -0.523987 -1.206525 Vib (Bot) 20 0.299235D+00 -0.523987 -1.206525 Vib (Bot) 21 0.299235D+00 -0.523987 -1.206525 Vib (Bot) 22 0.286862D+00 -0.542326 -1.248753 Vib (Bot) 23 0.286862D+00 -0.542326 -1.248753 Vib (Bot) 24 0.286862D+00 -0.542326 -1.248753 Vib (V=0) 0.114900D+06 5.060319 11.651814 Vib (V=0) 1 0.363557D+01 0.560572 1.290765 Vib (V=0) 2 0.363557D+01 0.560572 1.290765 Vib (V=0) 3 0.363557D+01 0.560572 1.290765 Vib (V=0) 4 0.270787D+01 0.432627 0.996161 Vib (V=0) 5 0.270786D+01 0.432627 0.996160 Vib (V=0) 6 0.270786D+01 0.432627 0.996160 Vib (V=0) 7 0.247847D+01 0.394184 0.907643 Vib (V=0) 8 0.247847D+01 0.394184 0.907643 Vib (V=0) 9 0.247847D+01 0.394184 0.907643 Vib (V=0) 10 0.121587D+01 0.084888 0.195462 Vib (V=0) 11 0.121587D+01 0.084888 0.195462 Vib (V=0) 12 0.121587D+01 0.084888 0.195462 Vib (V=0) 13 0.118941D+01 0.075333 0.173460 Vib (V=0) 14 0.118379D+01 0.073274 0.168719 Vib (V=0) 15 0.118379D+01 0.073274 0.168719 Vib (V=0) 16 0.114373D+01 0.058323 0.134293 Vib (V=0) 17 0.114373D+01 0.058323 0.134293 Vib (V=0) 18 0.114373D+01 0.058323 0.134293 Vib (V=0) 19 0.108270D+01 0.034509 0.079460 Vib (V=0) 20 0.108270D+01 0.034509 0.079460 Vib (V=0) 21 0.108270D+01 0.034509 0.079460 Vib (V=0) 22 0.107645D+01 0.031992 0.073665 Vib (V=0) 23 0.107645D+01 0.031992 0.073665 Vib (V=0) 24 0.107645D+01 0.031992 0.073665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128181D+09 8.107823 18.668952 Rotational 0.689481D+05 4.838522 11.141109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 0.000000000 0.000000000 0.000000000 2 6 0.000153222 0.000000000 0.000000000 3 6 0.000000000 -0.000153222 0.000000000 4 6 0.000000000 0.000153222 0.000000000 5 6 0.000000000 0.000000000 0.000153222 6 6 0.000000000 0.000000000 -0.000153222 7 6 -0.000153222 0.000000000 0.000000000 8 8 0.000000000 -0.000043310 0.000000000 9 8 -0.000043310 0.000000000 0.000000000 10 8 0.000000000 0.000000000 -0.000043310 11 8 0.000000000 0.000043310 0.000000000 12 8 0.000000000 0.000000000 0.000043310 13 8 0.000043310 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153222 RMS 0.000062453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109913 RMS 0.000040924 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 --- 0.02675 0.02992 0.03147 0.04117 0.04592 Eigenvalues --- 0.04760 0.04763 0.05630 0.05971 0.06429 Eigenvalues --- 0.06917 0.08303 0.09810 0.10442 0.10528 Eigenvalues --- 0.10556 0.10603 0.11388 0.11681 0.13029 Eigenvalues --- 0.13615 0.14688 0.14880 0.15703 0.15744 Eigenvalues --- 0.15744 0.15984 1.15373 1.15373 1.15701 Eigenvalues --- 1.15701 1.15701 1.21557 Angle between quadratic step and forces= 17.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R2 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R3 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R4 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R5 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R6 3.61959 -0.00011 0.00000 -0.00070 -0.00070 3.61889 R7 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 R8 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 R9 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 R10 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 R11 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 R12 2.17208 0.00004 0.00000 0.00005 0.00005 2.17213 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.385689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9154 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.9154 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.9154 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.9154 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.9154 -DE/DX = -0.0001 ! ! R6 R(1,7) 1.9154 -DE/DX = -0.0001 ! ! R7 R(2,9) 1.1494 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1494 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1494 -DE/DX = 0.0 ! ! R10 R(5,10) 1.1494 -DE/DX = 0.0 ! ! R11 R(6,12) 1.1494 -DE/DX = 0.0 ! ! R12 R(7,13) 1.1494 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A10 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(5,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,11,9,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(5,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,11,9,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,12,8,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,13,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,7,5) -90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,6) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) 90.0 -DE/DX = 0.0 ! ! D8 D(4,1,7,6) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|Gen|C6Cr1O6|JH3817|21-M ay-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkB as Freq||Cr(CO)6_op||0,1|Cr,-0.30959752,0.57275541,0.|C,-2.2250021532, 0.57275541,0.|C,-0.30959752,2.4881600432,0.|C,-0.30959752,-1.342649223 2,0.|C,-0.30959752,0.57275541,-1.9154046332|C,-0.30959752,0.57275541,1 .9154046332|C,1.6058071132,0.57275541,0.|O,-0.30959752,-2.4920659881,0 .|O,-3.3744189181,0.57275541,0.|O,-0.30959752,0.57275541,-3.0648213981 |O,-0.30959752,3.6375768081,0.|O,-0.30959752,0.57275541,3.0648213981|O ,2.7552238781,0.57275541,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=- 766.3677063|RMSD=4.660e-010|RMSF=6.245e-005|ZeroPoint=0.0508095|Therma l=0.0648384|Dipole=0.,0.,0.|DipoleDeriv=-2.5440885,0.,0.,0.,-2.5440885 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.,0.00022814,0.,0.,0.02156129,0.,0.,0.02560037,0.,0.,-0.00769438,0.,0. ,-0.00123658,0.,0.,-0.00123658,0.00362811,0.,0.00203179,-0.00362811,0. ,0.00203179,0.,0.,-0.04303611,0.,0.,0.00022814,0.,0.,0.00251128,-0.000 73305,0.,-0.00049457,0.,0.,0.00022814,0.00073305,0.,-0.00049457,0.,0., 0.02156129||0.,0.,0.,-0.00015322,0.,0.,0.,0.00015322,0.,0.,-0.00015322 ,0.,0.,0.,-0.00015322,0.,0.,0.00015322,0.00015322,0.,0.,0.,0.00004331, 0.,0.00004331,0.,0.,0.,0.,0.00004331,0.,-0.00004331,0.,0.,0.,-0.000043 31,-0.00004331,0.,0.|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:18:29 2019.