Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9160. 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 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\Chromium carbonyl\CRCO6 GENOPT .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ ChromiumCarbonyl opt GEN ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 0. 0. 0. C 0. 0. 1.9 C 0. 1.9 0. C 1.9 0. 0. C 0. 0. -1.9 C 0. -1.9 0. C -1.9 0. 0. O -3.0154 0. 0. O 0. 0. 3.0154 O 0. -3.0154 0. O 0. 0. -3.0154 O 3.0154 0. 0. O 0. 3.0154 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(3,13) 1.1154 estimate D2E/DX2 ! ! R9 R(4,12) 1.1154 estimate D2E/DX2 ! ! R10 R(5,11) 1.1154 estimate D2E/DX2 ! ! R11 R(6,10) 1.1154 estimate D2E/DX2 ! ! R12 R(7,8) 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(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 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(5,1,6) 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(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,9,8,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,3,13,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,4,12,9,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,5,11,8,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,10,8,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,8,9,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(4,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,9,8,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,13,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,12,9,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,11,8,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,6,10,8,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,7,8,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,7,3) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) -90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,5) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) -90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) 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 0.000000 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 1.900000 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.900000 6 6 0 0.000000 -1.900000 0.000000 7 6 0 -1.900000 0.000000 0.000000 8 8 0 -3.015400 0.000000 0.000000 9 8 0 0.000000 0.000000 3.015400 10 8 0 0.000000 -3.015400 0.000000 11 8 0 0.000000 0.000000 -3.015400 12 8 0 3.015400 0.000000 0.000000 13 8 0 0.000000 3.015400 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 2.687006 0.000000 5 C 1.900000 3.800000 2.687006 2.687006 0.000000 6 C 1.900000 2.687006 3.800000 2.687006 2.687006 7 C 1.900000 2.687006 2.687006 3.800000 2.687006 8 O 3.015400 3.564076 3.564076 4.915400 3.564076 9 O 3.015400 1.115400 3.564076 3.564076 4.915400 10 O 3.015400 3.564076 4.915400 3.564076 3.564076 11 O 3.015400 4.915400 3.564076 3.564076 1.115400 12 O 3.015400 3.564076 3.564076 1.115400 3.564076 13 O 3.015400 3.564076 1.115400 3.564076 3.564076 6 7 8 9 10 6 C 0.000000 7 C 2.687006 0.000000 8 O 3.564076 1.115400 0.000000 9 O 3.564076 3.564076 4.264420 0.000000 10 O 1.115400 3.564076 4.264420 4.264420 0.000000 11 O 3.564076 3.564076 4.264420 6.030800 4.264420 12 O 3.564076 4.915400 6.030800 4.264420 4.264420 13 O 4.915400 3.564076 4.264420 4.264420 6.030800 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 1.900000 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.900000 6 6 0 0.000000 -1.900000 0.000000 7 6 0 -1.900000 0.000000 0.000000 8 8 0 -3.015400 0.000000 0.000000 9 8 0 0.000000 0.000000 3.015400 10 8 0 0.000000 -3.015400 0.000000 11 8 0 0.000000 0.000000 -3.015400 12 8 0 3.015400 0.000000 0.000000 13 8 0 0.000000 3.015400 0.000000 --------------------------------------------------------------------- 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) = -766.350695359 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 -- -19.24389 -10.30825 -10.30825 -10.30824 -10.30824 Alpha occ. eigenvalues -- -10.30824 -10.30820 -2.88230 -1.83536 -1.83536 Alpha occ. eigenvalues -- -1.83536 -1.17037 -1.16935 -1.16935 -1.16935 Alpha occ. eigenvalues -- -1.16900 -1.16900 -0.61204 -0.57181 -0.57181 Alpha occ. eigenvalues -- -0.57181 -0.56868 -0.56868 -0.50933 -0.49335 Alpha occ. eigenvalues -- -0.49335 -0.49335 -0.48906 -0.48906 -0.48906 Alpha occ. eigenvalues -- -0.47508 -0.47508 -0.47508 -0.46839 -0.46839 Alpha occ. eigenvalues -- -0.46839 -0.44767 -0.44767 -0.41293 -0.41293 Alpha occ. eigenvalues -- -0.41293 -0.24815 -0.24815 -0.24815 Alpha virt. eigenvalues -- -0.03639 -0.03639 -0.03639 -0.01449 -0.01449 Alpha virt. eigenvalues -- -0.01449 0.00238 0.00238 0.00238 0.01573 Alpha virt. eigenvalues -- 0.01573 0.01573 0.02684 0.03783 0.03783 Alpha virt. eigenvalues -- 0.03962 0.03962 0.03962 0.19100 0.19100 Alpha virt. eigenvalues -- 0.19100 0.32650 0.32650 0.39388 0.44155 Alpha virt. eigenvalues -- 0.44155 0.44155 0.45194 0.45194 0.45194 Alpha virt. eigenvalues -- 0.58107 0.58107 0.58107 0.65057 0.68542 Alpha virt. eigenvalues -- 0.68542 0.68771 0.68771 0.68771 0.69649 Alpha virt. eigenvalues -- 0.69649 0.69649 0.71790 0.71790 0.71790 Alpha virt. eigenvalues -- 0.79361 0.80396 0.80396 0.81978 0.81978 Alpha virt. eigenvalues -- 0.81978 0.87028 0.87028 0.87028 0.95103 Alpha virt. eigenvalues -- 0.95817 0.95817 0.95817 0.96761 0.96761 Alpha virt. eigenvalues -- 0.96761 0.98593 0.98593 0.98593 1.04779 Alpha virt. eigenvalues -- 1.04779 1.11509 1.11509 1.11509 1.14020 Alpha virt. eigenvalues -- 1.14020 1.14020 1.43979 1.43979 1.45612 Alpha virt. eigenvalues -- 1.46356 1.46356 1.46587 1.46587 1.46587 Alpha virt. eigenvalues -- 1.47169 1.50025 1.50588 1.50588 1.50588 Alpha virt. eigenvalues -- 1.52577 1.52577 1.52577 1.57126 1.57126 Alpha virt. eigenvalues -- 1.57126 1.58702 1.58702 1.60941 1.60941 Alpha virt. eigenvalues -- 1.60941 1.80320 1.80320 1.80320 1.81095 Alpha virt. eigenvalues -- 1.81095 1.81998 1.81998 1.81998 1.94054 Alpha virt. eigenvalues -- 1.94859 1.94859 1.95803 1.97251 1.97251 Alpha virt. eigenvalues -- 1.97251 1.98726 1.98726 1.98726 2.08202 Alpha virt. eigenvalues -- 2.08202 2.47091 2.47091 2.47091 2.53935 Alpha virt. eigenvalues -- 2.60993 2.60993 2.60993 2.62322 2.62322 Alpha virt. eigenvalues -- 2.62322 2.64116 2.64116 2.64116 2.74225 Alpha virt. eigenvalues -- 2.74225 2.74225 2.84452 2.84452 3.07271 Alpha virt. eigenvalues -- 3.08505 3.08505 3.08505 3.14796 3.14796 Alpha virt. eigenvalues -- 56.20430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.116035 0.273957 0.273957 0.273957 0.273957 0.273957 2 C 0.273957 4.724091 0.001967 0.001967 -0.018979 0.001967 3 C 0.273957 0.001967 4.724091 0.001967 0.001967 -0.018979 4 C 0.273957 0.001967 0.001967 4.724091 0.001967 0.001967 5 C 0.273957 -0.018979 0.001967 0.001967 4.724091 0.001967 6 C 0.273957 0.001967 -0.018979 0.001967 0.001967 4.724091 7 C 0.273957 0.001967 0.001967 -0.018979 0.001967 0.001967 8 O 0.004159 -0.001662 -0.001662 0.000030 -0.001662 -0.001662 9 O 0.004159 0.659943 -0.001662 -0.001662 0.000030 -0.001662 10 O 0.004159 -0.001662 0.000030 -0.001662 -0.001662 0.659943 11 O 0.004159 0.000030 -0.001662 -0.001662 0.659943 -0.001662 12 O 0.004159 -0.001662 -0.001662 0.659943 -0.001662 -0.001662 13 O 0.004159 -0.001662 0.659943 -0.001662 -0.001662 0.000030 7 8 9 10 11 12 1 Cr 0.273957 0.004159 0.004159 0.004159 0.004159 0.004159 2 C 0.001967 -0.001662 0.659943 -0.001662 0.000030 -0.001662 3 C 0.001967 -0.001662 -0.001662 0.000030 -0.001662 -0.001662 4 C -0.018979 0.000030 -0.001662 -0.001662 -0.001662 0.659943 5 C 0.001967 -0.001662 0.000030 -0.001662 0.659943 -0.001662 6 C 0.001967 -0.001662 -0.001662 0.659943 -0.001662 -0.001662 7 C 4.724091 0.659943 -0.001662 -0.001662 -0.001662 0.000030 8 O 0.659943 7.571324 0.000035 0.000035 0.000035 0.000000 9 O -0.001662 0.000035 7.571324 0.000035 0.000000 0.000035 10 O -0.001662 0.000035 0.000035 7.571324 0.000035 0.000035 11 O -0.001662 0.000035 0.000000 0.000035 7.571324 0.000035 12 O 0.000030 0.000000 0.000035 0.000035 0.000035 7.571324 13 O -0.001662 0.000035 0.000035 0.000000 0.000035 0.000035 13 1 Cr 0.004159 2 C -0.001662 3 C 0.659943 4 C -0.001662 5 C -0.001662 6 C 0.000030 7 C -0.001662 8 O 0.000035 9 O 0.000035 10 O 0.000000 11 O 0.000035 12 O 0.000035 13 O 7.571324 Mulliken charges: 1 1 Cr -0.784730 2 C 0.359736 3 C 0.359736 4 C 0.359736 5 C 0.359736 6 C 0.359736 7 C 0.359736 8 O -0.228948 9 O -0.228948 10 O -0.228948 11 O -0.228948 12 O -0.228948 13 O -0.228948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.784730 2 C 0.359736 3 C 0.359736 4 C 0.359736 5 C 0.359736 6 C 0.359736 7 C 0.359736 8 O -0.228948 9 O -0.228948 10 O -0.228948 11 O -0.228948 12 O -0.228948 13 O -0.228948 Electronic spatial extent (au): = 2202.9261 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= -80.8148 YY= -80.8148 ZZ= -80.8148 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= -945.3756 YYYY= -945.3756 ZZZZ= -945.3756 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -273.3118 XXZZ= -273.3118 YYZZ= -273.3118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.092524638648D+02 E-N=-3.405758902401D+03 KE= 7.197204809346D+02 Symmetry AG KE= 3.192000484182D+02 Symmetry B1G KE= 1.466483524646D+01 Symmetry B2G KE= 1.466483524646D+01 Symmetry B3G KE= 1.466483524646D+01 Symmetry AU KE= 1.052950654520D-32 Symmetry B1U KE= 1.188419755923D+02 Symmetry B2U KE= 1.188419755923D+02 Symmetry B3U KE= 1.188419755923D+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 0.000000000 0.000000000 -0.082401900 3 6 0.000000000 -0.082401900 0.000000000 4 6 -0.082401900 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.082401900 6 6 0.000000000 0.082401900 0.000000000 7 6 0.082401900 0.000000000 0.000000000 8 8 -0.088567822 0.000000000 0.000000000 9 8 0.000000000 0.000000000 0.088567822 10 8 0.000000000 -0.088567822 0.000000000 11 8 0.000000000 0.000000000 -0.088567822 12 8 0.088567822 0.000000000 0.000000000 13 8 0.000000000 0.088567822 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.088567822 RMS 0.047449296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088567822 RMS 0.030755054 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 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.20200 0.22126 1.62060 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-2.95966081D-02 EMin= 5.45649271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03037992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-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 0.02907 0.02907 3.61955 R2 3.59048 0.00617 0.00000 0.02907 0.02907 3.61955 R3 3.59048 0.00617 0.00000 0.02907 0.02907 3.61955 R4 3.59048 0.00617 0.00000 0.02907 0.02907 3.61955 R5 3.59048 0.00617 0.00000 0.02907 0.02907 3.61955 R6 3.59048 0.00617 0.00000 0.02907 0.02907 3.61955 R7 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 R8 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 R9 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 R10 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 R11 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 R12 2.10780 0.08857 0.00000 0.05367 0.05367 2.16147 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 0.088568 0.000450 NO RMS Force 0.030755 0.000300 NO Maximum Displacement 0.082741 0.001800 NO RMS Displacement 0.030380 0.001200 NO Predicted change in Energy=-1.512911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.915383 3 6 0 0.000000 1.915383 0.000000 4 6 0 1.915383 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915383 6 6 0 0.000000 -1.915383 0.000000 7 6 0 -1.915383 0.000000 0.000000 8 8 0 -3.059185 0.000000 0.000000 9 8 0 0.000000 0.000000 3.059185 10 8 0 0.000000 -3.059185 0.000000 11 8 0 0.000000 0.000000 -3.059185 12 8 0 3.059185 0.000000 0.000000 13 8 0 0.000000 3.059185 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915383 0.000000 3 C 1.915383 2.708761 0.000000 4 C 1.915383 2.708761 2.708761 0.000000 5 C 1.915383 3.830766 2.708761 2.708761 0.000000 6 C 1.915383 2.708761 3.830766 2.708761 2.708761 7 C 1.915383 2.708761 2.708761 3.830766 2.708761 8 O 3.059185 3.609336 3.609336 4.974568 3.609336 9 O 3.059185 1.143801 3.609336 3.609336 4.974568 10 O 3.059185 3.609336 4.974568 3.609336 3.609336 11 O 3.059185 4.974568 3.609336 3.609336 1.143801 12 O 3.059185 3.609336 3.609336 1.143801 3.609336 13 O 3.059185 3.609336 1.143801 3.609336 3.609336 6 7 8 9 10 6 C 0.000000 7 C 2.708761 0.000000 8 O 3.609336 1.143801 0.000000 9 O 3.609336 3.609336 4.326341 0.000000 10 O 1.143801 3.609336 4.326341 4.326341 0.000000 11 O 3.609336 3.609336 4.326341 6.118369 4.326341 12 O 3.609336 4.974568 6.118369 4.326341 4.326341 13 O 4.974568 3.609336 4.326341 4.326341 6.118369 11 12 13 11 O 0.000000 12 O 4.326341 0.000000 13 O 4.326341 4.326341 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 1.915383 3 6 0 0.000000 1.915383 0.000000 4 6 0 1.915383 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915383 6 6 0 0.000000 -1.915383 0.000000 7 6 0 -1.915383 0.000000 0.000000 8 8 0 -3.059185 0.000000 0.000000 9 8 0 0.000000 0.000000 3.059185 10 8 0 0.000000 -3.059185 0.000000 11 8 0 0.000000 0.000000 -3.059185 12 8 0 3.059185 0.000000 0.000000 13 8 0 0.000000 3.059185 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6522214 0.6522214 0.6522214 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 798.1216122226 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\ylc17\Y2\Labs\T3complab\Chromium carbonyl\CRCO6 GENOPT.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) = -766.367235353 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 0.000000000 0.000000000 -0.013074749 3 6 0.000000000 -0.013074749 0.000000000 4 6 -0.013074749 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.013074749 6 6 0.000000000 0.013074749 0.000000000 7 6 0.013074749 0.000000000 0.000000000 8 8 -0.013192826 0.000000000 0.000000000 9 8 0.000000000 0.000000000 0.013192826 10 8 0.000000000 -0.013192826 0.000000000 11 8 0.000000000 0.000000000 -0.013192826 12 8 0.013192826 0.000000000 0.000000000 13 8 0.000000000 0.013192826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013192826 RMS 0.007285388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013192826 RMS 0.004570312 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= 1.50D-01 DXNew= 5.0454D-01 4.4854D-01 Trust test= 1.09D+00 RLast= 1.50D-01 DXMaxT set to 4.49D-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 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18521 Eigenvalues --- 0.20200 0.22126 1.39785 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-4.18261264D-06 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.18902. Iteration 1 RMS(Cart)= 0.00496948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R2 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R3 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R4 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R5 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R6 3.61955 0.00012 0.00549 -0.00190 0.00359 3.62314 R7 2.16147 0.01319 0.01014 0.00015 0.01030 2.17177 R8 2.16147 0.01319 0.01014 0.00015 0.01030 2.17177 R9 2.16147 0.01319 0.01014 0.00015 0.01030 2.17177 R10 2.16147 0.01319 0.01014 0.00015 0.01030 2.17177 R11 2.16147 0.01319 0.01014 0.00015 0.01030 2.17177 R12 2.16147 0.01319 0.01014 0.00015 0.01030 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 0.013193 0.000450 NO RMS Force 0.004570 0.000300 NO Maximum Displacement 0.013889 0.001800 NO RMS Displacement 0.004969 0.001200 NO Predicted change in Energy=-3.631234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.917284 3 6 0 0.000000 1.917284 0.000000 4 6 0 1.917284 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.917284 6 6 0 0.000000 -1.917284 0.000000 7 6 0 -1.917284 0.000000 0.000000 8 8 0 -3.066534 0.000000 0.000000 9 8 0 0.000000 0.000000 3.066534 10 8 0 0.000000 -3.066534 0.000000 11 8 0 0.000000 0.000000 -3.066534 12 8 0 3.066534 0.000000 0.000000 13 8 0 0.000000 3.066534 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.917284 0.000000 3 C 1.917284 2.711448 0.000000 4 C 1.917284 2.711448 2.711448 0.000000 5 C 1.917284 3.834567 2.711448 2.711448 0.000000 6 C 1.917284 2.711448 3.834567 2.711448 2.711448 7 C 1.917284 2.711448 2.711448 3.834567 2.711448 8 O 3.066534 3.616574 3.616574 4.983818 3.616574 9 O 3.066534 1.149251 3.616574 3.616574 4.983818 10 O 3.066534 3.616574 4.983818 3.616574 3.616574 11 O 3.066534 4.983818 3.616574 3.616574 1.149251 12 O 3.066534 3.616574 3.616574 1.149251 3.616574 13 O 3.066534 3.616574 1.149251 3.616574 3.616574 6 7 8 9 10 6 C 0.000000 7 C 2.711448 0.000000 8 O 3.616574 1.149251 0.000000 9 O 3.616574 3.616574 4.336735 0.000000 10 O 1.149251 3.616574 4.336735 4.336735 0.000000 11 O 3.616574 3.616574 4.336735 6.133069 4.336735 12 O 3.616574 4.983818 6.133069 4.336735 4.336735 13 O 4.983818 3.616574 4.336735 4.336735 6.133069 11 12 13 11 O 0.000000 12 O 4.336735 0.000000 13 O 4.336735 4.336735 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 1.917284 3 6 0 0.000000 1.917284 0.000000 4 6 0 1.917284 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.917284 6 6 0 0.000000 -1.917284 0.000000 7 6 0 -1.917284 0.000000 0.000000 8 8 0 -3.066534 0.000000 0.000000 9 8 0 0.000000 0.000000 3.066534 10 8 0 0.000000 -3.066534 0.000000 11 8 0 0.000000 0.000000 -3.066534 12 8 0 3.066534 0.000000 0.000000 13 8 0 0.000000 3.066534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6495139 0.6495139 0.6495139 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 796.3149119006 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\ylc17\Y2\Labs\T3complab\Chromium carbonyl\CRCO6 GENOPT.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) = -766.367645350 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000000000 0.000000000 -0.001018661 3 6 0.000000000 -0.001018661 0.000000000 4 6 -0.001018661 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.001018661 6 6 0.000000000 0.001018661 0.000000000 7 6 0.001018661 0.000000000 0.000000000 8 8 -0.000350533 0.000000000 0.000000000 9 8 0.000000000 0.000000000 0.000350533 10 8 0.000000000 -0.000350533 0.000000000 11 8 0.000000000 0.000000000 -0.000350533 12 8 0.000350533 0.000000000 0.000000000 13 8 0.000000000 0.000350533 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018661 RMS 0.000422546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668128 RMS 0.000261366 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= -4.10D-04 DEPred=-3.63D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 7.5435D-01 8.0142D-02 Trust test= 1.13D+00 RLast= 2.67D-02 DXMaxT set to 4.49D-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 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.18251 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18571 Eigenvalues --- 0.20200 0.22126 1.24321 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-1.50652808D-05 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.00913. Iteration 1 RMS(Cart)= 0.00169315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R2 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R3 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R4 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R5 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R6 3.62314 -0.00067 0.00003 -0.00364 -0.00361 3.61953 R7 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 R8 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 R9 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 R10 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 R11 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 R12 2.17177 0.00035 0.00009 0.00022 0.00032 2.17209 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 0.000668 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.003611 0.001800 NO RMS Displacement 0.001693 0.001200 NO Predicted change in Energy=-7.577513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.915373 3 6 0 0.000000 1.915373 0.000000 4 6 0 1.915373 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915373 6 6 0 0.000000 -1.915373 0.000000 7 6 0 -1.915373 0.000000 0.000000 8 8 0 -3.064791 0.000000 0.000000 9 8 0 0.000000 0.000000 3.064791 10 8 0 0.000000 -3.064791 0.000000 11 8 0 0.000000 0.000000 -3.064791 12 8 0 3.064791 0.000000 0.000000 13 8 0 0.000000 3.064791 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915373 0.000000 3 C 1.915373 2.708746 0.000000 4 C 1.915373 2.708746 2.708746 0.000000 5 C 1.915373 3.830745 2.708746 2.708746 0.000000 6 C 1.915373 2.708746 3.830745 2.708746 2.708746 7 C 1.915373 2.708746 2.708746 3.830745 2.708746 8 O 3.064791 3.614083 3.614083 4.980164 3.614083 9 O 3.064791 1.149419 3.614083 3.614083 4.980164 10 O 3.064791 3.614083 4.980164 3.614083 3.614083 11 O 3.064791 4.980164 3.614083 3.614083 1.149419 12 O 3.064791 3.614083 3.614083 1.149419 3.614083 13 O 3.064791 3.614083 1.149419 3.614083 3.614083 6 7 8 9 10 6 C 0.000000 7 C 2.708746 0.000000 8 O 3.614083 1.149419 0.000000 9 O 3.614083 3.614083 4.334269 0.000000 10 O 1.149419 3.614083 4.334269 4.334269 0.000000 11 O 3.614083 3.614083 4.334269 6.129583 4.334269 12 O 3.614083 4.980164 6.129583 4.334269 4.334269 13 O 4.980164 3.614083 4.334269 4.334269 6.129583 11 12 13 11 O 0.000000 12 O 4.334269 0.000000 13 O 4.334269 4.334269 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 1.915373 3 6 0 0.000000 1.915373 0.000000 4 6 0 1.915373 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915373 6 6 0 0.000000 -1.915373 0.000000 7 6 0 -1.915373 0.000000 0.000000 8 8 0 -3.064791 0.000000 0.000000 9 8 0 0.000000 0.000000 3.064791 10 8 0 0.000000 -3.064791 0.000000 11 8 0 0.000000 0.000000 -3.064791 12 8 0 3.064791 0.000000 0.000000 13 8 0 0.000000 3.064791 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503792 0.6503792 0.6503792 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 796.8006033401 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 GSVD: received Info= 1 from GESDD. 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\ylc17\Y2\Labs\T3complab\Chromium carbonyl\CRCO6 GENOPT.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) = -766.367654155 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 0.000000000 0.000000000 -0.000151635 3 6 0.000000000 -0.000151635 0.000000000 4 6 -0.000151635 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000151635 6 6 0.000000000 0.000151635 0.000000000 7 6 0.000151635 0.000000000 0.000000000 8 8 -0.000042538 0.000000000 0.000000000 9 8 0.000000000 0.000000000 0.000042538 10 8 0.000000000 -0.000042538 0.000000000 11 8 0.000000000 0.000000000 -0.000042538 12 8 0.000042538 0.000000000 0.000000000 13 8 0.000000000 0.000042538 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151635 RMS 0.000061772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109097 RMS 0.000040563 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= -8.81D-06 DEPred=-7.58D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-03 DXNew= 7.5435D-01 2.6638D-02 Trust test= 1.16D+00 RLast= 8.88D-03 DXMaxT set to 4.49D-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 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.15639 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.20200 0.22126 1.24469 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92266133D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19252 -0.19252 Iteration 1 RMS(Cart)= 0.00033269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.77D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R2 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R3 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R4 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R5 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R6 3.61953 -0.00011 -0.00070 -0.00001 -0.00070 3.61883 R7 2.17209 0.00004 0.00006 -0.00001 0.00005 2.17213 R8 2.17209 0.00004 0.00006 -0.00001 0.00005 2.17213 R9 2.17209 0.00004 0.00006 -0.00001 0.00005 2.17213 R10 2.17209 0.00004 0.00006 -0.00001 0.00005 2.17213 R11 2.17209 0.00004 0.00006 -0.00001 0.00005 2.17213 R12 2.17209 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 0.000109 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-2.360252D-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(3,13) 1.1494 -DE/DX = 0.0 ! ! R9 R(4,12) 1.1494 -DE/DX = 0.0 ! ! R10 R(5,11) 1.1494 -DE/DX = 0.0 ! ! R11 R(6,10) 1.1494 -DE/DX = 0.0 ! ! R12 R(7,8) 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(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 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(5,1,6) 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(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,12,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,11,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(4,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,12,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,11,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,8,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,7,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) -90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) 90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.915373 3 6 0 0.000000 1.915373 0.000000 4 6 0 1.915373 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915373 6 6 0 0.000000 -1.915373 0.000000 7 6 0 -1.915373 0.000000 0.000000 8 8 0 -3.064791 0.000000 0.000000 9 8 0 0.000000 0.000000 3.064791 10 8 0 0.000000 -3.064791 0.000000 11 8 0 0.000000 0.000000 -3.064791 12 8 0 3.064791 0.000000 0.000000 13 8 0 0.000000 3.064791 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915373 0.000000 3 C 1.915373 2.708746 0.000000 4 C 1.915373 2.708746 2.708746 0.000000 5 C 1.915373 3.830745 2.708746 2.708746 0.000000 6 C 1.915373 2.708746 3.830745 2.708746 2.708746 7 C 1.915373 2.708746 2.708746 3.830745 2.708746 8 O 3.064791 3.614083 3.614083 4.980164 3.614083 9 O 3.064791 1.149419 3.614083 3.614083 4.980164 10 O 3.064791 3.614083 4.980164 3.614083 3.614083 11 O 3.064791 4.980164 3.614083 3.614083 1.149419 12 O 3.064791 3.614083 3.614083 1.149419 3.614083 13 O 3.064791 3.614083 1.149419 3.614083 3.614083 6 7 8 9 10 6 C 0.000000 7 C 2.708746 0.000000 8 O 3.614083 1.149419 0.000000 9 O 3.614083 3.614083 4.334269 0.000000 10 O 1.149419 3.614083 4.334269 4.334269 0.000000 11 O 3.614083 3.614083 4.334269 6.129583 4.334269 12 O 3.614083 4.980164 6.129583 4.334269 4.334269 13 O 4.980164 3.614083 4.334269 4.334269 6.129583 11 12 13 11 O 0.000000 12 O 4.334269 0.000000 13 O 4.334269 4.334269 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 1.915373 3 6 0 0.000000 1.915373 0.000000 4 6 0 1.915373 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.915373 6 6 0 0.000000 -1.915373 0.000000 7 6 0 -1.915373 0.000000 0.000000 8 8 0 -3.064791 0.000000 0.000000 9 8 0 0.000000 0.000000 3.064791 10 8 0 0.000000 -3.064791 0.000000 11 8 0 0.000000 0.000000 -3.064791 12 8 0 3.064791 0.000000 0.000000 13 8 0 0.000000 3.064791 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503792 0.6503792 0.6503792 ********************************************************************** 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 -- -19.24869 -19.24869 -19.24862 -19.24862 -19.24862 Alpha occ. eigenvalues -- -19.24858 -10.32140 -10.32140 -10.32139 -10.32139 Alpha occ. eigenvalues -- -10.32139 -10.32135 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15376 -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 -0.50802 -0.48462 Alpha occ. eigenvalues -- -0.48462 -0.48462 -0.48170 -0.48170 -0.48170 Alpha occ. eigenvalues -- -0.46615 -0.46615 -0.46615 -0.45958 -0.45958 Alpha occ. eigenvalues -- -0.45958 -0.45140 -0.45140 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25745 -0.25745 -0.25745 Alpha virt. eigenvalues -- -0.05318 -0.05318 -0.05318 -0.03217 -0.03217 Alpha virt. eigenvalues -- -0.03217 -0.01487 -0.01487 -0.01487 0.01503 Alpha virt. eigenvalues -- 0.01503 0.01503 0.01896 0.01896 0.01896 Alpha virt. eigenvalues -- 0.02023 0.02023 0.02482 0.18972 0.18972 Alpha virt. eigenvalues -- 0.18972 0.32350 0.32350 0.36761 0.42030 Alpha virt. eigenvalues -- 0.42030 0.42030 0.45113 0.45113 0.45113 Alpha virt. eigenvalues -- 0.58060 0.58060 0.58060 0.63615 0.63615 Alpha virt. eigenvalues -- 0.64005 0.66753 0.66753 0.66753 0.67113 Alpha virt. eigenvalues -- 0.67113 0.67113 0.71712 0.71712 0.71712 Alpha virt. eigenvalues -- 0.78661 0.80612 0.80612 0.81042 0.81042 Alpha virt. eigenvalues -- 0.81042 0.86119 0.86119 0.86119 0.92075 Alpha virt. eigenvalues -- 0.95795 0.95795 0.95795 0.96049 0.96049 Alpha virt. eigenvalues -- 0.96049 0.98026 0.98026 0.98026 1.03612 Alpha virt. eigenvalues -- 1.03612 1.10153 1.10153 1.10153 1.12386 Alpha virt. eigenvalues -- 1.12386 1.12386 1.40210 1.40210 1.46531 Alpha virt. eigenvalues -- 1.46897 1.47214 1.47214 1.47276 1.47276 Alpha virt. eigenvalues -- 1.47276 1.47977 1.49733 1.49733 1.49733 Alpha virt. eigenvalues -- 1.51195 1.51195 1.51195 1.54001 1.54001 Alpha virt. eigenvalues -- 1.54001 1.57879 1.57879 1.57879 1.58333 Alpha virt. eigenvalues -- 1.58333 1.77080 1.77080 1.77080 1.78410 Alpha virt. eigenvalues -- 1.78410 1.78410 1.80481 1.80481 1.92107 Alpha virt. eigenvalues -- 1.92779 1.92779 1.93579 1.94918 1.94918 Alpha virt. eigenvalues -- 1.94918 1.96007 1.96007 1.96007 2.04894 Alpha virt. eigenvalues -- 2.04894 2.40230 2.40230 2.40230 2.47656 Alpha virt. eigenvalues -- 2.57025 2.57025 2.57025 2.58057 2.58057 Alpha virt. eigenvalues -- 2.58057 2.59852 2.59852 2.59852 2.70056 Alpha virt. eigenvalues -- 2.70056 2.70056 2.79361 2.79361 3.00575 Alpha virt. eigenvalues -- 3.02812 3.02812 3.02812 3.08078 3.08078 Alpha virt. eigenvalues -- 53.94621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.083185 0.269333 0.269333 0.269333 0.269333 0.269333 2 C 0.269333 4.747941 0.002006 0.002006 -0.017866 0.002006 3 C 0.269333 0.002006 4.747941 0.002006 0.002006 -0.017866 4 C 0.269333 0.002006 0.002006 4.747941 0.002006 0.002006 5 C 0.269333 -0.017866 0.002006 0.002006 4.747941 0.002006 6 C 0.269333 0.002006 -0.017866 0.002006 0.002006 4.747941 7 C 0.269333 0.002006 0.002006 -0.017866 0.002006 0.002006 8 O 0.001994 -0.001520 -0.001520 0.000031 -0.001520 -0.001520 9 O 0.001994 0.632168 -0.001520 -0.001520 0.000031 -0.001520 10 O 0.001994 -0.001520 0.000031 -0.001520 -0.001520 0.632168 11 O 0.001994 0.000031 -0.001520 -0.001520 0.632168 -0.001520 12 O 0.001994 -0.001520 -0.001520 0.632168 -0.001520 -0.001520 13 O 0.001994 -0.001520 0.632168 -0.001520 -0.001520 0.000031 7 8 9 10 11 12 1 Cr 0.269333 0.001994 0.001994 0.001994 0.001994 0.001994 2 C 0.002006 -0.001520 0.632168 -0.001520 0.000031 -0.001520 3 C 0.002006 -0.001520 -0.001520 0.000031 -0.001520 -0.001520 4 C -0.017866 0.000031 -0.001520 -0.001520 -0.001520 0.632168 5 C 0.002006 -0.001520 0.000031 -0.001520 0.632168 -0.001520 6 C 0.002006 -0.001520 -0.001520 0.632168 -0.001520 -0.001520 7 C 4.747941 0.632168 -0.001520 -0.001520 -0.001520 0.000031 8 O 0.632168 7.619711 0.000025 0.000025 0.000025 0.000000 9 O -0.001520 0.000025 7.619711 0.000025 0.000000 0.000025 10 O -0.001520 0.000025 0.000025 7.619711 0.000025 0.000025 11 O -0.001520 0.000025 0.000000 0.000025 7.619711 0.000025 12 O 0.000031 0.000000 0.000025 0.000025 0.000025 7.619711 13 O -0.001520 0.000025 0.000025 0.000000 0.000025 0.000025 13 1 Cr 0.001994 2 C -0.001520 3 C 0.632168 4 C -0.001520 5 C -0.001520 6 C 0.000031 7 C -0.001520 8 O 0.000025 9 O 0.000025 10 O 0.000000 11 O 0.000025 12 O 0.000025 13 O 7.619711 Mulliken charges: 1 1 Cr -0.711149 2 C 0.366448 3 C 0.366448 4 C 0.366448 5 C 0.366448 6 C 0.366448 7 C 0.366448 8 O -0.247923 9 O -0.247923 10 O -0.247923 11 O -0.247923 12 O -0.247923 13 O -0.247923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.711149 2 C 0.366448 3 C 0.366448 4 C 0.366448 5 C 0.366448 6 C 0.366448 7 C 0.366448 8 O -0.247923 9 O -0.247923 10 O -0.247923 11 O -0.247923 12 O -0.247923 13 O -0.247923 Electronic spatial extent (au): = 2264.6899 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= -983.5541 YYYY= -983.5541 ZZZZ= -983.5541 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1163 XXZZ= -283.1163 YYZZ= -283.1163 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.968006033401D+02 E-N=-3.379813073039D+03 KE= 7.185716915739D+02 Symmetry AG KE= 3.187039159611D+02 Symmetry B1G KE= 1.464468148960D+01 Symmetry B2G KE= 1.464468148960D+01 Symmetry B3G KE= 1.464468148960D+01 Symmetry AU KE= 9.302972029034D-33 Symmetry B1U KE= 1.186445770480D+02 Symmetry B2U KE= 1.186445770480D+02 Symmetry B3U KE= 1.186445770480D+02 1|1| IMPERIAL COLLEGE-SKCH-135-041|FOpt|RB3LYP|Gen|C6Cr1O6|YLC17|23-Ma y-2019|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read||ChromiumCarbonyl opt GEN||0,1|Cr,0.,0.,0.|C,0.,0.,1 .9153727391|C,0.,1.9153727391,0.|C,1.9153727391,0.,0.|C,0.,0.,-1.91537 27391|C,0.,-1.9153727391,0.|C,-1.9153727391,0.,0.|O,-3.0647912994,0.,0 .|O,0.,0.,3.0647912994|O,0.,-3.0647912994,0.|O,0.,0.,-3.0647912994|O,3 .0647912994,0.,0.|O,0.,3.0647912994,0.||Version=EM64W-G09RevD.01|State =1-A1G|HF=-766.3676542|RMSD=1.177e-009|RMSF=6.177e-005|Dipole=0.,0.,0. |Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(Cr1),3C4(O1C1.C1O1)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 20 minutes 29.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:18:49 2019.