Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 15-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 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 Opt and Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr -1.33127 -0.13932 0. C 0.56873 -0.13932 0. O 1.88873 -0.13932 0. C -1.33127 1.76068 0. O -1.33127 3.08068 0. C -1.33127 -0.13932 1.9 O -1.33127 -0.13932 3.22 C -3.23127 -0.13932 0. O -4.55127 -0.13932 0. C -1.33127 -2.03932 0. O -1.33127 -3.35932 0. C -1.33127 -0.13932 -1.9 O -1.33127 -0.13932 -3.22 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(1,4) 1.9 estimate D2E/DX2 ! ! R3 R(1,6) 1.9 estimate D2E/DX2 ! ! R4 R(1,8) 1.9 estimate D2E/DX2 ! ! R5 R(1,10) 1.9 estimate D2E/DX2 ! ! R6 R(1,12) 1.9 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,8,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,3,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,8,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,3,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,12,4) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,6) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) 90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) -90.0 estimate D2E/DX2 ! ! D6 D(4,1,12,8) -90.0 estimate D2E/DX2 ! ! D7 D(6,1,10,8) 90.0 estimate D2E/DX2 ! ! D8 D(8,1,12,10) -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 -1.331269 -0.139319 0.000000 2 6 0 0.568731 -0.139319 0.000000 3 8 0 1.888731 -0.139319 0.000000 4 6 0 -1.331269 1.760681 0.000000 5 8 0 -1.331269 3.080681 0.000000 6 6 0 -1.331269 -0.139319 1.900000 7 8 0 -1.331269 -0.139319 3.220000 8 6 0 -3.231269 -0.139319 0.000000 9 8 0 -4.551269 -0.139319 0.000000 10 6 0 -1.331269 -2.039319 0.000000 11 8 0 -1.331269 -3.359319 0.000000 12 6 0 -1.331269 -0.139319 -1.900000 13 8 0 -1.331269 -0.139319 -3.220000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.900000 0.000000 3 O 3.220000 1.320000 0.000000 4 C 1.900000 2.687006 3.738770 0.000000 5 O 3.220000 3.738770 4.553768 1.320000 0.000000 6 C 1.900000 2.687006 3.738770 2.687006 3.738770 7 O 3.220000 3.738770 4.553768 3.738770 4.553768 8 C 1.900000 3.800000 5.120000 2.687006 3.738770 9 O 3.220000 5.120000 6.440000 3.738770 4.553768 10 C 1.900000 2.687006 3.738770 3.800000 5.120000 11 O 3.220000 3.738770 4.553768 5.120000 6.440000 12 C 1.900000 2.687006 3.738770 2.687006 3.738770 13 O 3.220000 3.738770 4.553768 3.738770 4.553768 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.687006 3.738770 0.000000 9 O 3.738770 4.553768 1.320000 0.000000 10 C 2.687006 3.738770 2.687006 3.738770 0.000000 11 O 3.738770 4.553768 3.738770 4.553768 1.320000 12 C 3.800000 5.120000 2.687006 3.738770 2.687006 13 O 5.120000 6.440000 3.738770 4.553768 3.738770 11 12 13 11 O 0.000000 12 C 3.738770 0.000000 13 O 4.553768 1.320000 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 8 0 0.000000 0.000000 3.220000 4 6 0 0.000000 1.900000 0.000000 5 8 0 0.000000 3.220000 0.000000 6 6 0 -1.900000 0.000000 0.000000 7 8 0 -3.220000 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.900000 9 8 0 0.000000 0.000000 -3.220000 10 6 0 0.000000 -1.900000 0.000000 11 8 0 0.000000 -3.220000 0.000000 12 6 0 1.900000 0.000000 0.000000 13 8 0 3.220000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6040531 0.6040531 0.6040531 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 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 8 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 **** 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 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 764.2236433543 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= 1486 LenP2D= 6672. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.72D-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) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (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) (EG) (EG) (T2G) (T2G) (T2G) (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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -766.106424238 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0713 ********************************************************************** 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) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (A2U) (T1U) (T1U) (T1U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (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) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.26512 -19.26512 -19.26503 -19.26503 -19.26503 Alpha occ. eigenvalues -- -19.26499 -10.37937 -10.37937 -10.37937 -10.37937 Alpha occ. eigenvalues -- -10.37937 -10.37933 -2.95692 -1.90906 -1.90906 Alpha occ. eigenvalues -- -1.90906 -1.07852 -1.07724 -1.07724 -1.07724 Alpha occ. eigenvalues -- -1.07686 -1.07686 -0.66836 -0.60337 -0.60337 Alpha occ. eigenvalues -- -0.60337 -0.60120 -0.60120 -0.50297 -0.47452 Alpha occ. eigenvalues -- -0.47452 -0.46415 -0.46415 -0.46415 -0.45718 Alpha occ. eigenvalues -- -0.45718 -0.45718 -0.42869 -0.42869 -0.42869 Alpha occ. eigenvalues -- -0.42123 -0.42123 -0.42123 -0.41282 -0.41282 Alpha occ. eigenvalues -- -0.41282 -0.30837 -0.30837 -0.30837 Alpha virt. eigenvalues -- -0.12266 -0.12266 -0.12266 -0.10597 -0.10597 Alpha virt. eigenvalues -- -0.10597 -0.07961 -0.07961 -0.07961 -0.05878 Alpha virt. eigenvalues -- -0.05878 -0.05878 -0.04429 -0.04429 0.00935 Alpha virt. eigenvalues -- 0.01105 0.01105 0.01105 0.17001 0.17001 Alpha virt. eigenvalues -- 0.17001 0.22525 0.28445 0.28445 0.28445 Alpha virt. eigenvalues -- 0.29484 0.29484 0.44291 0.44291 0.44291 Alpha virt. eigenvalues -- 0.45146 0.45146 0.57592 0.57592 0.57592 Alpha virt. eigenvalues -- 0.57975 0.57975 0.57975 0.60643 0.60643 Alpha virt. eigenvalues -- 0.60643 0.61077 0.70813 0.70813 0.70813 Alpha virt. eigenvalues -- 0.73968 0.78079 0.78079 0.78079 0.82110 Alpha virt. eigenvalues -- 0.82110 0.84563 0.84563 0.84563 0.88549 Alpha virt. eigenvalues -- 0.93431 0.93431 0.93431 0.96427 0.96427 Alpha virt. eigenvalues -- 0.96427 0.96811 0.96811 0.96811 0.99267 Alpha virt. eigenvalues -- 0.99267 1.05710 1.05710 1.05710 1.06851 Alpha virt. eigenvalues -- 1.06851 1.06851 1.28818 1.28818 1.37382 Alpha virt. eigenvalues -- 1.40068 1.40068 1.40068 1.46198 1.46198 Alpha virt. eigenvalues -- 1.46198 1.50044 1.50044 1.50044 1.50326 Alpha virt. eigenvalues -- 1.51252 1.51252 1.51252 1.51310 1.51310 Alpha virt. eigenvalues -- 1.52385 1.55372 1.55372 1.55372 1.62810 Alpha virt. eigenvalues -- 1.62810 1.64767 1.64767 1.64767 1.69099 Alpha virt. eigenvalues -- 1.69099 1.69099 1.77687 1.77687 1.83772 Alpha virt. eigenvalues -- 1.84303 1.84303 1.84941 1.85904 1.85904 Alpha virt. eigenvalues -- 1.85904 1.86618 1.86618 1.86618 1.96446 Alpha virt. eigenvalues -- 1.96446 2.10628 2.10628 2.10628 2.16936 Alpha virt. eigenvalues -- 2.36812 2.36812 2.36812 2.37299 2.37299 Alpha virt. eigenvalues -- 2.37299 2.39853 2.39853 2.39853 2.49322 Alpha virt. eigenvalues -- 2.49322 2.52486 2.52486 2.52486 2.84922 Alpha virt. eigenvalues -- 2.87503 2.87503 2.87503 2.91306 2.91306 Alpha virt. eigenvalues -- 55.02551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.088137 0.236459 -0.003154 0.236459 -0.003154 0.236459 2 C 0.236459 4.873848 0.505102 0.001650 -0.001352 0.001650 3 O -0.003154 0.505102 7.825680 -0.001352 0.000009 -0.001352 4 C 0.236459 0.001650 -0.001352 4.873848 0.505102 0.001650 5 O -0.003154 -0.001352 0.000009 0.505102 7.825680 -0.001352 6 C 0.236459 0.001650 -0.001352 0.001650 -0.001352 4.873848 7 O -0.003154 -0.001352 0.000009 -0.001352 0.000009 0.505102 8 C 0.236459 -0.020272 0.000044 0.001650 -0.001352 0.001650 9 O -0.003154 0.000044 0.000000 -0.001352 0.000009 -0.001352 10 C 0.236459 0.001650 -0.001352 -0.020272 0.000044 0.001650 11 O -0.003154 -0.001352 0.000009 0.000044 0.000000 -0.001352 12 C 0.236459 0.001650 -0.001352 0.001650 -0.001352 -0.020272 13 O -0.003154 -0.001352 0.000009 -0.001352 0.000009 0.000044 7 8 9 10 11 12 1 Cr -0.003154 0.236459 -0.003154 0.236459 -0.003154 0.236459 2 C -0.001352 -0.020272 0.000044 0.001650 -0.001352 0.001650 3 O 0.000009 0.000044 0.000000 -0.001352 0.000009 -0.001352 4 C -0.001352 0.001650 -0.001352 -0.020272 0.000044 0.001650 5 O 0.000009 -0.001352 0.000009 0.000044 0.000000 -0.001352 6 C 0.505102 0.001650 -0.001352 0.001650 -0.001352 -0.020272 7 O 7.825680 -0.001352 0.000009 -0.001352 0.000009 0.000044 8 C -0.001352 4.873848 0.505102 0.001650 -0.001352 0.001650 9 O 0.000009 0.505102 7.825680 -0.001352 0.000009 -0.001352 10 C -0.001352 0.001650 -0.001352 4.873848 0.505102 0.001650 11 O 0.000009 -0.001352 0.000009 0.505102 7.825680 -0.001352 12 C 0.000044 0.001650 -0.001352 0.001650 -0.001352 4.873848 13 O 0.000000 -0.001352 0.000009 -0.001352 0.000009 0.505102 13 1 Cr -0.003154 2 C -0.001352 3 O 0.000009 4 C -0.001352 5 O 0.000009 6 C 0.000044 7 O 0.000000 8 C -0.001352 9 O 0.000009 10 C -0.001352 11 O 0.000009 12 C 0.505102 13 O 7.825680 Mulliken charges: 1 1 Cr -0.487971 2 C 0.403627 3 O -0.322298 4 C 0.403627 5 O -0.322298 6 C 0.403627 7 O -0.322298 8 C 0.403627 9 O -0.322298 10 C 0.403627 11 O -0.322298 12 C 0.403627 13 O -0.322298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.487971 2 C 0.403627 3 O -0.322298 4 C 0.403627 5 O -0.322298 6 C 0.403627 7 O -0.322298 8 C 0.403627 9 O -0.322298 10 C 0.403627 11 O -0.322298 12 C 0.403627 13 O -0.322298 Electronic spatial extent (au): = 2436.5263 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= -87.5042 YY= -87.5042 ZZ= -87.5042 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= -1105.4851 YYYY= -1105.4851 ZZZZ= -1105.4851 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -313.5538 XXZZ= -313.5538 YYZZ= -313.5538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.642236433543D+02 E-N=-3.310675797786D+03 KE= 7.151463691091D+02 Symmetry AG KE= 3.176023888952D+02 Symmetry B1G KE= 1.443310909737D+01 Symmetry B2G KE= 1.443310909737D+01 Symmetry B3G KE= 1.443310909737D+01 Symmetry AU KE= 4.950533866317D-33 Symmetry B1U KE= 1.180815509739D+02 Symmetry B2U KE= 1.180815509739D+02 Symmetry B3U KE= 1.180815509739D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6672. 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 0.222108294 0.000000000 0.000000000 3 8 -0.222827542 0.000000000 0.000000000 4 6 0.000000000 0.222108294 0.000000000 5 8 0.000000000 -0.222827542 0.000000000 6 6 0.000000000 0.000000000 0.222108295 7 8 0.000000000 0.000000000 -0.222827543 8 6 -0.222108294 0.000000000 0.000000000 9 8 0.222827542 0.000000000 0.000000000 10 6 0.000000000 -0.222108294 0.000000000 11 8 0.000000000 0.222827542 0.000000000 12 6 0.000000000 0.000000000 -0.222108295 13 8 0.000000000 0.000000000 0.222827543 ------------------------------------------------------------------- Cartesian Forces: Max 0.222827543 RMS 0.123403159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.222827543 RMS 0.077190127 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 --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 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 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-3.17882676D-01 EMin= 2.75002694D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.04268289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.61D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R2 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R3 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R4 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R5 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R6 3.59048 -0.00072 0.00000 -0.00074 -0.00074 3.58974 R7 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 R8 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 R9 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 R10 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 R11 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 R12 2.49444 -0.22283 0.00000 -0.12247 -0.12247 2.37197 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 0.222828 0.000450 NO RMS Force 0.077190 0.000300 NO Maximum Displacement 0.123213 0.001800 NO RMS Displacement 0.042683 0.001200 NO Predicted change in Energy=-1.358759D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -1.331269 -0.139319 0.000000 2 6 0 0.568339 -0.139319 0.000000 3 8 0 1.823529 -0.139319 0.000000 4 6 0 -1.331269 1.760289 0.000000 5 8 0 -1.331269 3.015480 0.000000 6 6 0 -1.331269 -0.139319 1.899608 7 8 0 -1.331269 -0.139319 3.154799 8 6 0 -3.230878 -0.139319 0.000000 9 8 0 -4.486068 -0.139319 0.000000 10 6 0 -1.331269 -2.038927 0.000000 11 8 0 -1.331269 -3.294118 0.000000 12 6 0 -1.331269 -0.139319 -1.899608 13 8 0 -1.331269 -0.139319 -3.154799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.899608 0.000000 3 O 3.154799 1.255190 0.000000 4 C 1.899608 2.686452 3.682562 0.000000 5 O 3.154799 3.682562 4.461559 1.255190 0.000000 6 C 1.899608 2.686452 3.682562 2.686452 3.682562 7 O 3.154799 3.682562 4.461559 3.682562 4.461559 8 C 1.899608 3.799216 5.054407 2.686452 3.682562 9 O 3.154799 5.054407 6.309597 3.682562 4.461559 10 C 1.899608 2.686452 3.682562 3.799216 5.054407 11 O 3.154799 3.682562 4.461559 5.054407 6.309597 12 C 1.899608 2.686452 3.682562 2.686452 3.682562 13 O 3.154799 3.682562 4.461559 3.682562 4.461559 6 7 8 9 10 6 C 0.000000 7 O 1.255190 0.000000 8 C 2.686452 3.682562 0.000000 9 O 3.682562 4.461559 1.255190 0.000000 10 C 2.686452 3.682562 2.686452 3.682562 0.000000 11 O 3.682562 4.461559 3.682562 4.461559 1.255190 12 C 3.799216 5.054407 2.686452 3.682562 2.686452 13 O 5.054407 6.309597 3.682562 4.461559 3.682562 11 12 13 11 O 0.000000 12 C 3.682562 0.000000 13 O 4.461559 1.255190 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 1.899608 3 8 0 0.000000 0.000000 3.154799 4 6 0 0.000000 1.899608 0.000000 5 8 0 0.000000 3.154799 0.000000 6 6 0 -1.899608 0.000000 0.000000 7 8 0 -3.154799 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.899608 9 8 0 0.000000 0.000000 -3.154799 10 6 0 0.000000 -1.899608 0.000000 11 8 0 0.000000 -3.154799 0.000000 12 6 0 1.899608 0.000000 0.000000 13 8 0 3.154799 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239383 0.6239383 0.6239383 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 777.5626116948 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= 1486 LenP2D= 6726. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.75D-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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.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) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -766.252624946 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0699 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6726. 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 0.171268435 0.000000000 0.000000000 3 8 -0.170144488 0.000000000 0.000000000 4 6 0.000000000 0.171268435 0.000000000 5 8 0.000000000 -0.170144488 0.000000000 6 6 0.000000000 0.000000000 0.171268435 7 8 0.000000000 0.000000000 -0.170144488 8 6 -0.171268435 0.000000000 0.000000000 9 8 0.170144488 0.000000000 0.000000000 10 6 0.000000000 -0.171268435 0.000000000 11 8 0.000000000 0.170144488 0.000000000 12 6 0.000000000 0.000000000 -0.171268435 13 8 0.000000000 0.000000000 0.170144488 ------------------------------------------------------------------- Cartesian Forces: Max 0.171268435 RMS 0.094691421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170144488 RMS 0.058941066 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= -1.46D-01 DEPred=-1.36D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.506 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.68766. Iteration 1 RMS(Cart)= 0.06971623 RMS(Int)= 0.00231792 Iteration 2 RMS(Cart)= 0.00231792 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-15 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R2 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R3 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R4 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R5 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R6 3.58974 0.00112 -0.00125 0.00000 -0.00125 3.58849 R7 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 R8 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 R9 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 R10 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 R11 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 R12 2.37197 -0.17014 -0.20669 0.00000 -0.20669 2.16527 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 0.170144 0.000450 NO RMS Force 0.058941 0.000300 NO Maximum Displacement 0.207941 0.001800 NO RMS Displacement 0.072034 0.001200 NO Predicted change in Energy=-1.558528D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -1.331269 -0.139319 0.000000 2 6 0 0.567678 -0.139319 0.000000 3 8 0 1.713492 -0.139319 0.000000 4 6 0 -1.331269 1.759628 0.000000 5 8 0 -1.331269 2.905442 0.000000 6 6 0 -1.331269 -0.139319 1.898947 7 8 0 -1.331269 -0.139319 3.044761 8 6 0 -3.230216 -0.139319 0.000000 9 8 0 -4.376030 -0.139319 0.000000 10 6 0 -1.331269 -2.038266 0.000000 11 8 0 -1.331269 -3.184080 0.000000 12 6 0 -1.331269 -0.139319 -1.898947 13 8 0 -1.331269 -0.139319 -3.044761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.898947 0.000000 3 O 3.044761 1.145814 0.000000 4 C 1.898947 2.685517 3.588394 0.000000 5 O 3.044761 3.588394 4.305942 1.145814 0.000000 6 C 1.898947 2.685517 3.588394 2.685517 3.588394 7 O 3.044761 3.588394 4.305942 3.588394 4.305942 8 C 1.898947 3.797894 4.943708 2.685517 3.588394 9 O 3.044761 4.943708 6.089522 3.588394 4.305942 10 C 1.898947 2.685517 3.588394 3.797894 4.943708 11 O 3.044761 3.588394 4.305942 4.943708 6.089522 12 C 1.898947 2.685517 3.588394 2.685517 3.588394 13 O 3.044761 3.588394 4.305942 3.588394 4.305942 6 7 8 9 10 6 C 0.000000 7 O 1.145814 0.000000 8 C 2.685517 3.588394 0.000000 9 O 3.588394 4.305942 1.145814 0.000000 10 C 2.685517 3.588394 2.685517 3.588394 0.000000 11 O 3.588394 4.305942 3.588394 4.305942 1.145814 12 C 3.797894 4.943708 2.685517 3.588394 2.685517 13 O 4.943708 6.089522 3.588394 4.305942 3.588394 11 12 13 11 O 0.000000 12 C 3.588394 0.000000 13 O 4.305942 1.145814 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 1.898947 3 8 0 0.000000 0.000000 3.044761 4 6 0 0.000000 1.898947 0.000000 5 8 0 0.000000 3.044761 0.000000 6 6 0 -1.898947 0.000000 0.000000 7 8 0 -3.044761 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.898947 9 8 0 0.000000 0.000000 -3.044761 10 6 0 0.000000 -1.898947 0.000000 11 8 0 0.000000 -3.044761 0.000000 12 6 0 1.898947 0.000000 0.000000 13 8 0 3.044761 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6595778 0.6595778 0.6595778 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 802.2036498821 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= 5.87D-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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.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) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (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) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (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) = -766.367055117 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0662 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 -0.003919691 0.000000000 0.000000000 3 8 0.009099694 0.000000000 0.000000000 4 6 0.000000000 -0.003919691 0.000000000 5 8 0.000000000 0.009099694 0.000000000 6 6 0.000000000 0.000000000 -0.003919691 7 8 0.000000000 0.000000000 0.009099694 8 6 0.003919691 0.000000000 0.000000000 9 8 -0.009099694 0.000000000 0.000000000 10 6 0.000000000 0.003919691 0.000000000 11 8 0.000000000 -0.009099694 0.000000000 12 6 0.000000000 0.000000000 0.003919691 13 8 0.000000000 0.000000000 -0.009099694 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099694 RMS 0.003886236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009099694 RMS 0.003627179 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.18245 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.20200 0.22126 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.86760 RFO step: Lambda=-8.23732263D-04 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.03630. Iteration 1 RMS(Cart)= 0.01520689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.36D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R2 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R3 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R4 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R5 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R6 3.58849 0.00518 0.00005 0.02736 0.02741 3.61590 R7 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 R8 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 R9 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 R10 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 R11 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 R12 2.16527 0.00910 0.00750 -0.00062 0.00689 2.17216 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 0.009100 0.000450 NO RMS Force 0.003627 0.000300 NO Maximum Displacement 0.034292 0.001800 NO RMS Displacement 0.015207 0.001200 NO Predicted change in Energy=-6.711786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -1.331269 -0.139319 0.000000 2 6 0 0.582181 -0.139319 0.000000 3 8 0 1.731638 -0.139319 0.000000 4 6 0 -1.331269 1.774131 0.000000 5 8 0 -1.331269 2.923589 0.000000 6 6 0 -1.331269 -0.139319 1.913450 7 8 0 -1.331269 -0.139319 3.062908 8 6 0 -3.244719 -0.139319 0.000000 9 8 0 -4.394177 -0.139319 0.000000 10 6 0 -1.331269 -2.052769 0.000000 11 8 0 -1.331269 -3.202227 0.000000 12 6 0 -1.331269 -0.139319 -1.913450 13 8 0 -1.331269 -0.139319 -3.062908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.913450 0.000000 3 O 3.062908 1.149458 0.000000 4 C 1.913450 2.706027 3.611467 0.000000 5 O 3.062908 3.611467 4.331606 1.149458 0.000000 6 C 1.913450 2.706027 3.611467 2.706027 3.611467 7 O 3.062908 3.611467 4.331606 3.611467 4.331606 8 C 1.913450 3.826900 4.976358 2.706027 3.611467 9 O 3.062908 4.976358 6.125815 3.611467 4.331606 10 C 1.913450 2.706027 3.611467 3.826900 4.976358 11 O 3.062908 3.611467 4.331606 4.976358 6.125815 12 C 1.913450 2.706027 3.611467 2.706027 3.611467 13 O 3.062908 3.611467 4.331606 3.611467 4.331606 6 7 8 9 10 6 C 0.000000 7 O 1.149458 0.000000 8 C 2.706027 3.611467 0.000000 9 O 3.611467 4.331606 1.149458 0.000000 10 C 2.706027 3.611467 2.706027 3.611467 0.000000 11 O 3.611467 4.331606 3.611467 4.331606 1.149458 12 C 3.826900 4.976358 2.706027 3.611467 2.706027 13 O 4.976358 6.125815 3.611467 4.331606 3.611467 11 12 13 11 O 0.000000 12 C 3.611467 0.000000 13 O 4.331606 1.149458 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 1.913450 3 8 0 0.000000 0.000000 3.062908 4 6 0 0.000000 1.913450 0.000000 5 8 0 0.000000 3.062908 0.000000 6 6 0 -1.913450 0.000000 0.000000 7 8 0 -3.062908 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.913450 9 8 0 0.000000 0.000000 -3.062908 10 6 0 0.000000 -1.913450 0.000000 11 8 0 0.000000 -3.062908 0.000000 12 6 0 1.913450 0.000000 0.000000 13 8 0 3.062908 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6512944 0.6512944 0.6512944 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 797.3206195150 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= 6.18D-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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.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) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (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) = -766.367702275 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000444169 0.000000000 0.000000000 3 8 0.000028950 0.000000000 0.000000000 4 6 0.000000000 0.000444169 0.000000000 5 8 0.000000000 0.000028950 0.000000000 6 6 0.000000000 0.000000000 0.000444169 7 8 0.000000000 0.000000000 0.000028950 8 6 -0.000444169 0.000000000 0.000000000 9 8 -0.000028950 0.000000000 0.000000000 10 6 0.000000000 -0.000444169 0.000000000 11 8 0.000000000 -0.000028950 0.000000000 12 6 0.000000000 0.000000000 -0.000444169 13 8 0.000000000 0.000000000 -0.000028950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444169 RMS 0.000174587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473120 RMS 0.000164200 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 Update second derivatives using D2CorX and points 2 3 4 DE= -6.47D-04 DEPred=-6.71D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0766D-01 Trust test= 9.64D-01 RLast= 6.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.15091 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.20200 0.22126 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 1.06476 RFO step: Lambda=-3.57707043D-06 EMin= 2.75002694D-02 Quartic linear search produced a step of 0.07122. Iteration 1 RMS(Cart)= 0.00153505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R2 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R3 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R4 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R5 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R6 3.61590 0.00047 0.00195 0.00126 0.00321 3.61911 R7 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 R8 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 R9 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 R10 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 R11 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 R12 2.17216 0.00003 0.00049 -0.00066 -0.00016 2.17200 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 0.000473 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-4.394993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -1.331269 -0.139319 0.000000 2 6 0 0.583882 -0.139319 0.000000 3 8 0 1.733252 -0.139319 0.000000 4 6 0 -1.331269 1.775832 0.000000 5 8 0 -1.331269 2.925203 0.000000 6 6 0 -1.331269 -0.139319 1.915151 7 8 0 -1.331269 -0.139319 3.064522 8 6 0 -3.246421 -0.139319 0.000000 9 8 0 -4.395791 -0.139319 0.000000 10 6 0 -1.331269 -2.054470 0.000000 11 8 0 -1.331269 -3.203841 0.000000 12 6 0 -1.331269 -0.139319 -1.915151 13 8 0 -1.331269 -0.139319 -3.064522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915151 0.000000 3 O 3.064522 1.149370 0.000000 4 C 1.915151 2.708433 3.613737 0.000000 5 O 3.064522 3.613737 4.333888 1.149370 0.000000 6 C 1.915151 2.708433 3.613737 2.708433 3.613737 7 O 3.064522 3.613737 4.333888 3.613737 4.333888 8 C 1.915151 3.830302 4.979673 2.708433 3.613737 9 O 3.064522 4.979673 6.129043 3.613737 4.333888 10 C 1.915151 2.708433 3.613737 3.830302 4.979673 11 O 3.064522 3.613737 4.333888 4.979673 6.129043 12 C 1.915151 2.708433 3.613737 2.708433 3.613737 13 O 3.064522 3.613737 4.333888 3.613737 4.333888 6 7 8 9 10 6 C 0.000000 7 O 1.149370 0.000000 8 C 2.708433 3.613737 0.000000 9 O 3.613737 4.333888 1.149370 0.000000 10 C 2.708433 3.613737 2.708433 3.613737 0.000000 11 O 3.613737 4.333888 3.613737 4.333888 1.149370 12 C 3.830302 4.979673 2.708433 3.613737 2.708433 13 O 4.979673 6.129043 3.613737 4.333888 3.613737 11 12 13 11 O 0.000000 12 C 3.613737 0.000000 13 O 4.333888 1.149370 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 1.915151 3 8 0 0.000000 0.000000 3.064522 4 6 0 0.000000 1.915151 0.000000 5 8 0 0.000000 3.064522 0.000000 6 6 0 -1.915151 0.000000 0.000000 7 8 0 -3.064522 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.915151 9 8 0 0.000000 0.000000 -3.064522 10 6 0 0.000000 -1.915151 0.000000 11 8 0 0.000000 -3.064522 0.000000 12 6 0 1.915151 0.000000 0.000000 13 8 0 3.064522 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6505019 0.6505019 0.6505019 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 796.8728441348 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= 6.21D-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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.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) = -766.367706422 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 -0.000192735 0.000000000 0.000000000 3 8 0.000160122 0.000000000 0.000000000 4 6 0.000000000 -0.000192735 0.000000000 5 8 0.000000000 0.000160122 0.000000000 6 6 0.000000000 0.000000000 -0.000192735 7 8 0.000000000 0.000000000 0.000160122 8 6 0.000192735 0.000000000 0.000000000 9 8 -0.000160122 0.000000000 0.000000000 10 6 0.000000000 0.000192735 0.000000000 11 8 0.000000000 -0.000160122 0.000000000 12 6 0.000000000 0.000000000 0.000192735 13 8 0.000000000 0.000000000 -0.000160122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192735 RMS 0.000098282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160122 RMS 0.000056607 Search for a local minimum. Step number 5 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 2 3 4 5 DE= -4.15D-06 DEPred=-4.39D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3655D-02 Trust test= 9.43D-01 RLast= 7.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09708 0.10874 0.11638 Eigenvalues --- 0.11983 0.12287 0.13635 0.14406 0.15775 Eigenvalues --- 0.18251 0.18251 0.18251 0.18251 0.18251 Eigenvalues --- 0.20200 0.22126 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 1.02016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.69691100D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92034 0.07966 Iteration 1 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R2 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R3 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R4 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R5 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R6 3.61911 -0.00003 -0.00026 0.00004 -0.00022 3.61889 R7 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 R8 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 R9 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 R10 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 R11 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 R12 2.17200 0.00016 0.00001 0.00015 0.00016 2.17215 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 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-9.793316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9152 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9152 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9152 -DE/DX = 0.0 ! ! R4 R(1,8) 1.9152 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9152 -DE/DX = 0.0 ! ! R6 R(1,12) 1.9152 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1494 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.1494 -DE/DX = 0.0002 ! ! R9 R(6,7) 1.1494 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.1494 -DE/DX = 0.0002 ! ! R11 R(10,11) 1.1494 -DE/DX = 0.0002 ! ! R12 R(12,13) 1.1494 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -1.331269 -0.139319 0.000000 2 6 0 0.583882 -0.139319 0.000000 3 8 0 1.733252 -0.139319 0.000000 4 6 0 -1.331269 1.775832 0.000000 5 8 0 -1.331269 2.925203 0.000000 6 6 0 -1.331269 -0.139319 1.915151 7 8 0 -1.331269 -0.139319 3.064522 8 6 0 -3.246421 -0.139319 0.000000 9 8 0 -4.395791 -0.139319 0.000000 10 6 0 -1.331269 -2.054470 0.000000 11 8 0 -1.331269 -3.203841 0.000000 12 6 0 -1.331269 -0.139319 -1.915151 13 8 0 -1.331269 -0.139319 -3.064522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915151 0.000000 3 O 3.064522 1.149370 0.000000 4 C 1.915151 2.708433 3.613737 0.000000 5 O 3.064522 3.613737 4.333888 1.149370 0.000000 6 C 1.915151 2.708433 3.613737 2.708433 3.613737 7 O 3.064522 3.613737 4.333888 3.613737 4.333888 8 C 1.915151 3.830302 4.979673 2.708433 3.613737 9 O 3.064522 4.979673 6.129043 3.613737 4.333888 10 C 1.915151 2.708433 3.613737 3.830302 4.979673 11 O 3.064522 3.613737 4.333888 4.979673 6.129043 12 C 1.915151 2.708433 3.613737 2.708433 3.613737 13 O 3.064522 3.613737 4.333888 3.613737 4.333888 6 7 8 9 10 6 C 0.000000 7 O 1.149370 0.000000 8 C 2.708433 3.613737 0.000000 9 O 3.613737 4.333888 1.149370 0.000000 10 C 2.708433 3.613737 2.708433 3.613737 0.000000 11 O 3.613737 4.333888 3.613737 4.333888 1.149370 12 C 3.830302 4.979673 2.708433 3.613737 2.708433 13 O 4.979673 6.129043 3.613737 4.333888 3.613737 11 12 13 11 O 0.000000 12 C 3.613737 0.000000 13 O 4.333888 1.149370 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 1.915151 3 8 0 0.000000 0.000000 3.064522 4 6 0 0.000000 1.915151 0.000000 5 8 0 0.000000 3.064522 0.000000 6 6 0 -1.915151 0.000000 0.000000 7 8 0 -3.064522 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.915151 9 8 0 0.000000 0.000000 -3.064522 10 6 0 0.000000 -1.915151 0.000000 11 8 0 0.000000 -3.064522 0.000000 12 6 0 1.915151 0.000000 0.000000 13 8 0 3.064522 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6505019 0.6505019 0.6505019 ********************************************************************** 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 -19.24861 -19.24861 -19.24861 Alpha occ. eigenvalues -- -19.24858 -10.32140 -10.32140 -10.32138 -10.32138 Alpha occ. eigenvalues -- -10.32138 -10.32134 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15379 -1.15279 -1.15279 -1.15279 Alpha occ. eigenvalues -- -1.15246 -1.15246 -0.61939 -0.57626 -0.57626 Alpha occ. eigenvalues -- -0.57626 -0.57300 -0.57300 -0.50805 -0.48465 Alpha occ. eigenvalues -- -0.48465 -0.48465 -0.48172 -0.48172 -0.48172 Alpha occ. eigenvalues -- -0.46616 -0.46616 -0.46616 -0.45960 -0.45960 Alpha occ. eigenvalues -- -0.45960 -0.45143 -0.45143 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25749 -0.25749 -0.25749 Alpha virt. eigenvalues -- -0.05317 -0.05317 -0.05317 -0.03214 -0.03214 Alpha virt. eigenvalues -- -0.03214 -0.01485 -0.01485 -0.01485 0.01502 Alpha virt. eigenvalues -- 0.01502 0.01502 0.01901 0.01901 0.01901 Alpha virt. eigenvalues -- 0.02032 0.02032 0.02473 0.18951 0.18951 Alpha virt. eigenvalues -- 0.18951 0.32359 0.32359 0.36764 0.42028 Alpha virt. eigenvalues -- 0.42028 0.42028 0.45109 0.45109 0.45109 Alpha virt. eigenvalues -- 0.58062 0.58062 0.58062 0.63623 0.63623 Alpha virt. eigenvalues -- 0.64011 0.66756 0.66756 0.66756 0.67115 Alpha virt. eigenvalues -- 0.67115 0.67115 0.71718 0.71718 0.71718 Alpha virt. eigenvalues -- 0.78659 0.80612 0.80612 0.81047 0.81047 Alpha virt. eigenvalues -- 0.81047 0.86121 0.86121 0.86121 0.92076 Alpha virt. eigenvalues -- 0.95761 0.95761 0.95761 0.96051 0.96051 Alpha virt. eigenvalues -- 0.96051 0.98026 0.98026 0.98026 1.03614 Alpha virt. eigenvalues -- 1.03614 1.10157 1.10157 1.10157 1.12397 Alpha virt. eigenvalues -- 1.12397 1.12397 1.40222 1.40222 1.46528 Alpha virt. eigenvalues -- 1.46907 1.47212 1.47212 1.47274 1.47274 Alpha virt. eigenvalues -- 1.47274 1.47976 1.49734 1.49734 1.49734 Alpha virt. eigenvalues -- 1.51197 1.51197 1.51197 1.54011 1.54011 Alpha virt. eigenvalues -- 1.54011 1.57897 1.57897 1.57897 1.58344 Alpha virt. eigenvalues -- 1.58344 1.77088 1.77088 1.77088 1.78419 Alpha virt. eigenvalues -- 1.78419 1.78419 1.80490 1.80490 1.92108 Alpha virt. eigenvalues -- 1.92781 1.92781 1.93582 1.94922 1.94922 Alpha virt. eigenvalues -- 1.94922 1.96013 1.96013 1.96013 2.04913 Alpha virt. eigenvalues -- 2.04913 2.40234 2.40234 2.40234 2.47663 Alpha virt. eigenvalues -- 2.57029 2.57029 2.57029 2.58063 2.58063 Alpha virt. eigenvalues -- 2.58063 2.59860 2.59860 2.59860 2.70066 Alpha virt. eigenvalues -- 2.70066 2.70066 2.79360 2.79360 3.00590 Alpha virt. eigenvalues -- 3.02823 3.02823 3.02823 3.08089 3.08089 Alpha virt. eigenvalues -- 53.99513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.084136 0.269478 0.002021 0.269478 0.002021 0.269478 2 C 0.269478 4.747466 0.632230 0.001986 -0.001521 0.001986 3 O 0.002021 0.632230 7.619665 -0.001521 0.000025 -0.001521 4 C 0.269478 0.001986 -0.001521 4.747466 0.632230 0.001986 5 O 0.002021 -0.001521 0.000025 0.632230 7.619665 -0.001521 6 C 0.269478 0.001986 -0.001521 0.001986 -0.001521 4.747466 7 O 0.002021 -0.001521 0.000025 -0.001521 0.000025 0.632230 8 C 0.269478 -0.017882 0.000031 0.001986 -0.001521 0.001986 9 O 0.002021 0.000031 0.000000 -0.001521 0.000025 -0.001521 10 C 0.269478 0.001986 -0.001521 -0.017882 0.000031 0.001986 11 O 0.002021 -0.001521 0.000025 0.000031 0.000000 -0.001521 12 C 0.269478 0.001986 -0.001521 0.001986 -0.001521 -0.017882 13 O 0.002021 -0.001521 0.000025 -0.001521 0.000025 0.000031 7 8 9 10 11 12 1 Cr 0.002021 0.269478 0.002021 0.269478 0.002021 0.269478 2 C -0.001521 -0.017882 0.000031 0.001986 -0.001521 0.001986 3 O 0.000025 0.000031 0.000000 -0.001521 0.000025 -0.001521 4 C -0.001521 0.001986 -0.001521 -0.017882 0.000031 0.001986 5 O 0.000025 -0.001521 0.000025 0.000031 0.000000 -0.001521 6 C 0.632230 0.001986 -0.001521 0.001986 -0.001521 -0.017882 7 O 7.619665 -0.001521 0.000025 -0.001521 0.000025 0.000031 8 C -0.001521 4.747466 0.632230 0.001986 -0.001521 0.001986 9 O 0.000025 0.632230 7.619665 -0.001521 0.000025 -0.001521 10 C -0.001521 0.001986 -0.001521 4.747466 0.632230 0.001986 11 O 0.000025 -0.001521 0.000025 0.632230 7.619665 -0.001521 12 C 0.000031 0.001986 -0.001521 0.001986 -0.001521 4.747466 13 O 0.000000 -0.001521 0.000025 -0.001521 0.000025 0.632230 13 1 Cr 0.002021 2 C -0.001521 3 O 0.000025 4 C -0.001521 5 O 0.000025 6 C 0.000031 7 O 0.000000 8 C -0.001521 9 O 0.000025 10 C -0.001521 11 O 0.000025 12 C 0.632230 13 O 7.619665 Mulliken charges: 1 1 Cr -0.713125 2 C 0.366816 3 O -0.247962 4 C 0.366816 5 O -0.247962 6 C 0.366816 7 O -0.247962 8 C 0.366816 9 O -0.247962 10 C 0.366816 11 O -0.247962 12 C 0.366816 13 O -0.247962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.713125 2 C 0.366816 3 O -0.247962 4 C 0.366816 5 O -0.247962 6 C 0.366816 7 O -0.247962 8 C 0.366816 9 O -0.247962 10 C 0.366816 11 O -0.247962 12 C 0.366816 13 O -0.247962 Electronic spatial extent (au): = 2264.2944 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= -82.0451 YY= -82.0451 ZZ= -82.0451 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= -983.3614 YYYY= -983.3614 ZZZZ= -983.3614 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.0644 XXZZ= -283.0644 YYZZ= -283.0644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.968728441348D+02 E-N=-3.379957883736D+03 KE= 7.185735145685D+02 Symmetry AG KE= 3.187058735587D+02 Symmetry B1G KE= 1.464420847183D+01 Symmetry B2G KE= 1.464420847183D+01 Symmetry B3G KE= 1.464420847183D+01 Symmetry AU KE= 7.521540799352D-33 Symmetry B1U KE= 1.186450051981D+02 Symmetry B2U KE= 1.186450051981D+02 Symmetry B3U KE= 1.186450051981D+02 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|Gen|C6Cr1O6|NY517|15-Ma y-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read|| Cr Opt and Freq||0,1|Cr,-1.33126934,-0.13931888,0.|C,0.5838819019,-0.1 3931888,0.|O,1.7332522848,-0.13931888,0.|C,-1.33126934,1.7758323619,0. |O,-1.33126934,2.9252027448,0.|C,-1.33126934,-0.13931888,1.9151512419| O,-1.33126934,-0.13931888,3.0645216248|C,-3.2464205819,-0.13931888,0.| O,-4.3957909648,-0.13931888,0.|C,-1.33126934,-2.0544701219,0.|O,-1.331 26934,-3.2038405048,0.|C,-1.33126934,-0.13931888,-1.9151512419|O,-1.33 126934,-0.13931888,-3.0645216248||Version=EM64W-G09RevD.01|State=1-A1G |HF=-766.3677064|RMSD=2.156e-009|RMSF=9.828e-005|Dipole=0.,0.,0.|Quadr upole=0.,0.,0.,0.,0.,0.|PG=OH [O(Cr1),3C4(O1C1.C1O1)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 13:15:01 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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.chk" --------------- Cr Opt and Freq --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cr,0,-1.33126934,-0.13931888,0. C,0,0.5838819019,-0.13931888,0. O,0,1.7332522848,-0.13931888,0. C,0,-1.33126934,1.7758323619,0. O,0,-1.33126934,2.9252027448,0. C,0,-1.33126934,-0.13931888,1.9151512419 O,0,-1.33126934,-0.13931888,3.0645216248 C,0,-3.2464205819,-0.13931888,0. O,0,-4.3957909648,-0.13931888,0. C,0,-1.33126934,-2.0544701219,0. O,0,-1.33126934,-3.2038405048,0. C,0,-1.33126934,-0.13931888,-1.9151512419 O,0,-1.33126934,-0.13931888,-3.0645216248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9152 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9152 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.9152 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.9152 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9152 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.9152 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1494 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1494 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1494 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1494 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1494 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.1494 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 90.0 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(6,1,10) 90.0 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 90.0 calculate D2E/DX2 analytically ! ! A11 A(8,1,12) 90.0 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,8,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(4,1,10,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(6,1,12,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,4,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,6,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,8,9,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,12,13,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(4,1,10,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(6,1,12,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,4,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,6,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,10,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,12,13,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,12,4) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,10,6) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,10) 90.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,6) -90.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,12,8) -90.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,10,8) 90.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,12,10) -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 -1.331269 -0.139319 0.000000 2 6 0 0.583882 -0.139319 0.000000 3 8 0 1.733252 -0.139319 0.000000 4 6 0 -1.331269 1.775832 0.000000 5 8 0 -1.331269 2.925203 0.000000 6 6 0 -1.331269 -0.139319 1.915151 7 8 0 -1.331269 -0.139319 3.064522 8 6 0 -3.246421 -0.139319 0.000000 9 8 0 -4.395791 -0.139319 0.000000 10 6 0 -1.331269 -2.054470 0.000000 11 8 0 -1.331269 -3.203841 0.000000 12 6 0 -1.331269 -0.139319 -1.915151 13 8 0 -1.331269 -0.139319 -3.064522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.915151 0.000000 3 O 3.064522 1.149370 0.000000 4 C 1.915151 2.708433 3.613737 0.000000 5 O 3.064522 3.613737 4.333888 1.149370 0.000000 6 C 1.915151 2.708433 3.613737 2.708433 3.613737 7 O 3.064522 3.613737 4.333888 3.613737 4.333888 8 C 1.915151 3.830302 4.979673 2.708433 3.613737 9 O 3.064522 4.979673 6.129043 3.613737 4.333888 10 C 1.915151 2.708433 3.613737 3.830302 4.979673 11 O 3.064522 3.613737 4.333888 4.979673 6.129043 12 C 1.915151 2.708433 3.613737 2.708433 3.613737 13 O 3.064522 3.613737 4.333888 3.613737 4.333888 6 7 8 9 10 6 C 0.000000 7 O 1.149370 0.000000 8 C 2.708433 3.613737 0.000000 9 O 3.613737 4.333888 1.149370 0.000000 10 C 2.708433 3.613737 2.708433 3.613737 0.000000 11 O 3.613737 4.333888 3.613737 4.333888 1.149370 12 C 3.830302 4.979673 2.708433 3.613737 2.708433 13 O 4.979673 6.129043 3.613737 4.333888 3.613737 11 12 13 11 O 0.000000 12 C 3.613737 0.000000 13 O 4.333888 1.149370 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 1.915151 3 8 0 0.000000 0.000000 3.064522 4 6 0 0.000000 1.915151 0.000000 5 8 0 0.000000 3.064522 0.000000 6 6 0 -1.915151 0.000000 0.000000 7 8 0 -3.064522 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.915151 9 8 0 0.000000 0.000000 -3.064522 10 6 0 0.000000 -1.915151 0.000000 11 8 0 0.000000 -3.064522 0.000000 12 6 0 1.915151 0.000000 0.000000 13 8 0 3.064522 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6505019 0.6505019 0.6505019 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_ Cr_OptnFreq.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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 8 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 **** 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 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 796.8728441348 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= 6.21D-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: "\\icnas1.cc.ic.ac.uk\ny517\2nd Year\3rdyearlab\Project\NY_Cr_OptnFreq.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) = -766.367706422 A.U. after 1 cycles NFock= 1 Conv=0.78D-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 0.12365652D+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= 3.05D+01 1.20D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.28D+00 4.57D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.21D-01 9.79D-02. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 5.70D-02 8.10D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 4.40D-03 3.78D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.21D-04 2.69D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 2.48D-06 3.07D-04. 10 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.15D-08 1.59D-05. 4 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 9.20D-11 1.64D-06. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 7.72D-13 1.76D-07. 1 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 3.03D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 113 with 12 vectors. Isotropic polarizability for W= 0.000000 108.98 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 -- -19.24869 -19.24869 -19.24861 -19.24861 -19.24861 Alpha occ. eigenvalues -- -19.24858 -10.32140 -10.32140 -10.32138 -10.32138 Alpha occ. eigenvalues -- -10.32138 -10.32134 -2.89538 -1.84782 -1.84782 Alpha occ. eigenvalues -- -1.84782 -1.15379 -1.15279 -1.15279 -1.15279 Alpha occ. eigenvalues -- -1.15246 -1.15246 -0.61939 -0.57626 -0.57626 Alpha occ. eigenvalues -- -0.57626 -0.57300 -0.57300 -0.50805 -0.48465 Alpha occ. eigenvalues -- -0.48465 -0.48465 -0.48172 -0.48172 -0.48172 Alpha occ. eigenvalues -- -0.46616 -0.46616 -0.46616 -0.45960 -0.45960 Alpha occ. eigenvalues -- -0.45960 -0.45143 -0.45143 -0.41628 -0.41628 Alpha occ. eigenvalues -- -0.41628 -0.25749 -0.25749 -0.25749 Alpha virt. eigenvalues -- -0.05317 -0.05317 -0.05317 -0.03214 -0.03214 Alpha virt. eigenvalues -- -0.03214 -0.01485 -0.01485 -0.01485 0.01502 Alpha virt. eigenvalues -- 0.01502 0.01502 0.01901 0.01901 0.01901 Alpha virt. eigenvalues -- 0.02032 0.02032 0.02473 0.18951 0.18951 Alpha virt. eigenvalues -- 0.18951 0.32359 0.32359 0.36764 0.42028 Alpha virt. eigenvalues -- 0.42028 0.42028 0.45109 0.45109 0.45109 Alpha virt. eigenvalues -- 0.58062 0.58062 0.58062 0.63623 0.63623 Alpha virt. eigenvalues -- 0.64011 0.66756 0.66756 0.66756 0.67115 Alpha virt. eigenvalues -- 0.67115 0.67115 0.71718 0.71718 0.71718 Alpha virt. eigenvalues -- 0.78659 0.80612 0.80612 0.81047 0.81047 Alpha virt. eigenvalues -- 0.81047 0.86121 0.86121 0.86121 0.92076 Alpha virt. eigenvalues -- 0.95761 0.95761 0.95761 0.96051 0.96051 Alpha virt. eigenvalues -- 0.96051 0.98026 0.98026 0.98026 1.03614 Alpha virt. eigenvalues -- 1.03614 1.10157 1.10157 1.10157 1.12397 Alpha virt. eigenvalues -- 1.12397 1.12397 1.40222 1.40222 1.46528 Alpha virt. eigenvalues -- 1.46907 1.47212 1.47212 1.47274 1.47274 Alpha virt. eigenvalues -- 1.47274 1.47976 1.49734 1.49734 1.49734 Alpha virt. eigenvalues -- 1.51197 1.51197 1.51197 1.54011 1.54011 Alpha virt. eigenvalues -- 1.54011 1.57897 1.57897 1.57897 1.58344 Alpha virt. eigenvalues -- 1.58344 1.77088 1.77088 1.77088 1.78419 Alpha virt. eigenvalues -- 1.78419 1.78419 1.80490 1.80490 1.92108 Alpha virt. eigenvalues -- 1.92781 1.92781 1.93582 1.94922 1.94922 Alpha virt. eigenvalues -- 1.94922 1.96013 1.96013 1.96013 2.04913 Alpha virt. eigenvalues -- 2.04913 2.40234 2.40234 2.40234 2.47663 Alpha virt. eigenvalues -- 2.57029 2.57029 2.57029 2.58063 2.58063 Alpha virt. eigenvalues -- 2.58063 2.59860 2.59860 2.59860 2.70066 Alpha virt. eigenvalues -- 2.70066 2.70066 2.79360 2.79360 3.00590 Alpha virt. eigenvalues -- 3.02823 3.02823 3.02823 3.08089 3.08089 Alpha virt. eigenvalues -- 53.99513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 13.084137 0.269477 0.002021 0.269477 0.002021 0.269477 2 C 0.269477 4.747466 0.632230 0.001986 -0.001521 0.001986 3 O 0.002021 0.632230 7.619665 -0.001521 0.000025 -0.001521 4 C 0.269477 0.001986 -0.001521 4.747466 0.632230 0.001986 5 O 0.002021 -0.001521 0.000025 0.632230 7.619665 -0.001521 6 C 0.269477 0.001986 -0.001521 0.001986 -0.001521 4.747466 7 O 0.002021 -0.001521 0.000025 -0.001521 0.000025 0.632230 8 C 0.269477 -0.017882 0.000031 0.001986 -0.001521 0.001986 9 O 0.002021 0.000031 0.000000 -0.001521 0.000025 -0.001521 10 C 0.269477 0.001986 -0.001521 -0.017882 0.000031 0.001986 11 O 0.002021 -0.001521 0.000025 0.000031 0.000000 -0.001521 12 C 0.269477 0.001986 -0.001521 0.001986 -0.001521 -0.017882 13 O 0.002021 -0.001521 0.000025 -0.001521 0.000025 0.000031 7 8 9 10 11 12 1 Cr 0.002021 0.269477 0.002021 0.269477 0.002021 0.269477 2 C -0.001521 -0.017882 0.000031 0.001986 -0.001521 0.001986 3 O 0.000025 0.000031 0.000000 -0.001521 0.000025 -0.001521 4 C -0.001521 0.001986 -0.001521 -0.017882 0.000031 0.001986 5 O 0.000025 -0.001521 0.000025 0.000031 0.000000 -0.001521 6 C 0.632230 0.001986 -0.001521 0.001986 -0.001521 -0.017882 7 O 7.619665 -0.001521 0.000025 -0.001521 0.000025 0.000031 8 C -0.001521 4.747466 0.632230 0.001986 -0.001521 0.001986 9 O 0.000025 0.632230 7.619665 -0.001521 0.000025 -0.001521 10 C -0.001521 0.001986 -0.001521 4.747466 0.632230 0.001986 11 O 0.000025 -0.001521 0.000025 0.632230 7.619665 -0.001521 12 C 0.000031 0.001986 -0.001521 0.001986 -0.001521 4.747466 13 O 0.000000 -0.001521 0.000025 -0.001521 0.000025 0.632230 13 1 Cr 0.002021 2 C -0.001521 3 O 0.000025 4 C -0.001521 5 O 0.000025 6 C 0.000031 7 O 0.000000 8 C -0.001521 9 O 0.000025 10 C -0.001521 11 O 0.000025 12 C 0.632230 13 O 7.619665 Mulliken charges: 1 1 Cr -0.713126 2 C 0.366816 3 O -0.247962 4 C 0.366816 5 O -0.247962 6 C 0.366816 7 O -0.247962 8 C 0.366816 9 O -0.247962 10 C 0.366816 11 O -0.247962 12 C 0.366816 13 O -0.247962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr -0.713126 2 C 0.366816 3 O -0.247962 4 C 0.366816 5 O -0.247962 6 C 0.366816 7 O -0.247962 8 C 0.366816 9 O -0.247962 10 C 0.366816 11 O -0.247962 12 C 0.366816 13 O -0.247962 APT charges: 1 1 Cr -2.544810 2 C 1.197420 3 O -0.773285 4 C 1.197420 5 O -0.773285 6 C 1.197420 7 O -0.773285 8 C 1.197420 9 O -0.773285 10 C 1.197420 11 O -0.773285 12 C 1.197420 13 O -0.773285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cr -2.544810 2 C 1.197420 3 O -0.773285 4 C 1.197420 5 O -0.773285 6 C 1.197420 7 O -0.773285 8 C 1.197420 9 O -0.773285 10 C 1.197420 11 O -0.773285 12 C 1.197420 13 O -0.773285 Electronic spatial extent (au): = 2264.2944 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= -82.0451 YY= -82.0451 ZZ= -82.0451 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= -983.3613 YYYY= -983.3613 ZZZZ= -983.3613 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.0644 XXZZ= -283.0644 YYZZ= -283.0644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.968728441348D+02 E-N=-3.379957886526D+03 KE= 7.185735147922D+02 Symmetry AG KE= 3.187058735125D+02 Symmetry B1G KE= 1.464420873322D+01 Symmetry B2G KE= 1.464420873322D+01 Symmetry B3G KE= 1.464420873322D+01 Symmetry AU KE= 7.539890955898D-33 Symmetry B1U KE= 1.186450050267D+02 Symmetry B2U KE= 1.186450050267D+02 Symmetry B3U KE= 1.186450050267D+02 Exact polarizability: 108.976 0.000 108.976 0.000 0.000 108.976 Approx polarizability: 214.419 0.000 214.419 0.000 0.000 214.419 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 --- 0.0012 0.0013 0.0014 10.8502 10.8502 10.8502 Low frequencies --- 66.4359 66.4359 66.4359 Diagonal vibrational polarizability: 28.7628055 28.7628055 28.7628055 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 -- 66.4359 66.4359 66.4359 Red. masses -- 15.3632 15.3632 15.3632 Frc consts -- 0.0400 0.0400 0.0400 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 0.20 0.00 0.01 0.00 0.00 0.20 0.00 0.00 3 8 0.00 0.46 0.00 0.02 0.00 0.00 0.46 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.20 -0.20 0.00 -0.01 5 8 0.00 0.00 0.00 -0.02 0.00 0.46 -0.46 0.00 -0.02 6 6 0.00 -0.20 0.00 0.00 0.00 -0.20 0.00 0.00 0.01 7 8 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.02 8 6 0.00 0.20 0.00 0.01 0.00 0.00 0.20 0.00 0.00 9 8 0.00 0.46 0.00 0.02 0.00 0.00 0.46 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.20 -0.20 0.00 -0.01 11 8 0.00 0.00 0.00 -0.02 0.00 0.46 -0.46 0.00 -0.02 12 6 0.00 -0.20 0.00 0.00 0.00 -0.20 0.00 0.00 0.01 13 8 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.02 4 5 6 T2G T2G T2G Frequencies -- 95.3400 95.3400 95.3400 Red. masses -- 15.5552 15.5552 15.5552 Frc consts -- 0.0833 0.0833 0.0833 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 0.16 0.00 0.00 0.04 0.00 0.17 0.00 0.00 3 8 0.00 0.46 0.00 0.00 0.12 0.00 0.47 0.00 0.00 4 6 -0.04 0.00 0.16 0.16 0.00 0.04 0.00 0.00 0.00 5 8 -0.12 0.00 0.46 0.46 0.00 0.12 0.00 0.00 0.00 6 6 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.00 -0.17 7 8 0.00 0.12 0.00 0.00 -0.46 0.00 0.00 0.00 -0.47 8 6 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.17 0.00 0.00 9 8 0.00 -0.46 0.00 0.00 -0.12 0.00 -0.47 0.00 0.00 10 6 0.04 0.00 -0.16 -0.16 0.00 -0.04 0.00 0.00 0.00 11 8 0.12 0.00 -0.46 -0.46 0.00 -0.12 0.00 0.00 0.00 12 6 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.00 0.17 13 8 0.00 -0.12 0.00 0.00 0.46 0.00 0.00 0.00 0.47 7 8 9 T1U T1U T1U Frequencies -- 106.8112 106.8112 106.8112 Red. masses -- 17.2944 17.2944 17.2944 Frc consts -- 0.1162 0.1162 0.1162 IR Inten -- 1.1063 1.1063 1.1063 Atom AN X Y Z X Y Z X Y Z 1 24 0.00 -0.01 0.23 0.00 0.23 0.01 -0.23 0.00 0.00 2 6 0.00 0.00 0.26 0.00 -0.01 0.01 0.01 0.00 0.00 3 8 -0.01 0.01 0.26 -0.01 -0.41 0.01 0.41 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.26 0.00 0.01 0.00 0.00 5 8 -0.01 -0.01 -0.41 -0.01 0.26 -0.01 0.41 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.26 0.00 0.00 7 8 0.00 0.01 -0.41 0.00 -0.41 -0.01 -0.26 -0.01 -0.01 8 6 0.00 0.00 0.26 0.00 -0.01 0.01 0.01 0.00 0.00 9 8 -0.01 0.01 0.26 -0.01 -0.41 0.01 0.41 -0.01 0.00 10 6 0.00 -0.01 -0.01 0.00 0.26 0.00 0.01 0.00 0.00 11 8 -0.01 -0.01 -0.41 -0.01 0.26 -0.01 0.41 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.26 0.00 0.00 13 8 0.00 0.01 -0.41 0.00 -0.41 -0.01 -0.26 -0.01 -0.01 10 11 12 T1G T1G T1G Frequencies -- 357.9713 357.9713 357.9713 Red. masses -- 12.7199 12.7199 12.7199 Frc consts -- 0.9604 0.9604 0.9604 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 0.45 0.00 0.00 0.00 -0.05 0.00 0.00 -0.45 0.00 3 8 -0.21 0.00 0.00 0.00 0.02 0.00 0.00 0.21 0.00 4 6 0.00 0.00 0.00 0.45 0.00 0.05 -0.05 0.00 0.45 5 8 0.00 0.00 0.00 -0.21 0.00 -0.02 0.02 0.00 -0.21 6 6 0.00 0.00 0.45 0.00 0.45 0.00 0.00 -0.05 0.00 7 8 0.00 0.00 -0.21 0.00 -0.21 0.00 0.00 0.02 0.00 8 6 -0.45 0.00 0.00 0.00 0.05 0.00 0.00 0.45 0.00 9 8 0.21 0.00 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 10 6 0.00 0.00 0.00 -0.45 0.00 -0.05 0.05 0.00 -0.45 11 8 0.00 0.00 0.00 0.21 0.00 0.02 -0.02 0.00 0.21 12 6 0.00 0.00 -0.45 0.00 -0.45 0.00 0.00 0.05 0.00 13 8 0.00 0.00 0.21 0.00 0.21 0.00 0.00 -0.02 0.00 13 14 15 A1G EG EG Frequencies -- 381.0103 386.2683 386.2683 Red. masses -- 14.1116 14.0779 14.0779 Frc consts -- 1.2070 1.2376 1.2376 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 -0.25 0.00 0.00 0.31 3 8 0.00 0.00 -0.30 0.00 0.00 -0.26 0.00 0.00 0.33 4 6 0.00 -0.28 0.00 0.00 0.40 0.00 0.00 0.06 0.00 5 8 0.00 -0.30 0.00 0.00 0.41 0.00 0.00 0.06 0.00 6 6 0.28 0.00 0.00 0.15 0.00 0.00 0.37 0.00 0.00 7 8 0.30 0.00 0.00 0.15 0.00 0.00 0.39 0.00 0.00 8 6 0.00 0.00 0.28 0.00 0.00 0.25 0.00 0.00 -0.31 9 8 0.00 0.00 0.30 0.00 0.00 0.26 0.00 0.00 -0.33 10 6 0.00 0.28 0.00 0.00 -0.40 0.00 0.00 -0.06 0.00 11 8 0.00 0.30 0.00 0.00 -0.41 0.00 0.00 -0.06 0.00 12 6 -0.28 0.00 0.00 -0.15 0.00 0.00 -0.37 0.00 0.00 13 8 -0.30 0.00 0.00 -0.15 0.00 0.00 -0.39 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 430.0802 430.0802 430.0802 Red. masses -- 16.5226 16.5226 16.5226 Frc consts -- 1.8006 1.8006 1.8006 IR Inten -- 34.2461 34.2461 34.2461 Atom AN X Y Z X Y Z X Y Z 1 24 0.26 0.01 -0.12 0.12 0.00 0.26 -0.01 0.28 0.01 2 6 0.25 0.01 0.16 0.11 0.00 -0.35 -0.01 0.27 -0.01 3 8 -0.09 0.00 0.16 -0.04 0.00 -0.35 0.00 -0.10 -0.01 4 6 0.25 -0.01 -0.11 0.11 0.00 0.25 -0.01 -0.38 0.01 5 8 -0.09 -0.01 0.04 -0.04 0.00 -0.09 0.00 -0.39 0.00 6 6 -0.35 0.01 -0.11 -0.16 0.00 0.25 0.01 0.27 0.01 7 8 -0.35 0.00 0.04 -0.16 0.00 -0.09 0.01 -0.10 0.00 8 6 0.25 0.01 0.16 0.11 0.00 -0.35 -0.01 0.27 -0.01 9 8 -0.09 0.00 0.16 -0.04 0.00 -0.35 0.00 -0.10 -0.01 10 6 0.25 -0.01 -0.11 0.11 0.00 0.25 -0.01 -0.38 0.01 11 8 -0.09 -0.01 0.04 -0.04 0.00 -0.09 0.00 -0.39 0.00 12 6 -0.35 0.01 -0.11 -0.16 0.00 0.25 0.01 0.27 0.01 13 8 -0.35 0.00 0.04 -0.16 0.00 -0.09 0.01 -0.10 0.00 19 20 21 T2U T2U T2U Frequencies -- 532.8908 532.8908 532.8908 Red. masses -- 12.3820 12.3820 12.3820 Frc consts -- 2.0717 2.0717 2.0717 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 0.47 0.00 0.00 0.04 0.00 0.00 0.00 0.48 0.00 3 8 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.00 4 6 -0.47 0.00 -0.04 -0.04 0.00 0.47 0.00 0.00 0.00 5 8 0.15 0.00 0.01 0.01 0.00 -0.15 0.00 0.00 0.00 6 6 0.00 0.00 0.04 0.00 0.00 -0.47 0.00 -0.48 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.15 0.00 8 6 0.47 0.00 0.00 0.04 0.00 0.00 0.00 0.48 0.00 9 8 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.00 10 6 -0.47 0.00 -0.04 -0.04 0.00 0.47 0.00 0.00 0.00 11 8 0.15 0.00 0.01 0.01 0.00 -0.15 0.00 0.00 0.00 12 6 0.00 0.00 0.04 0.00 0.00 -0.47 0.00 -0.48 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.15 0.00 22 23 24 T2G T2G T2G Frequencies -- 548.0344 548.0344 548.0344 Red. masses -- 12.2600 12.2600 12.2600 Frc consts -- 2.1695 2.1695 2.1695 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 0.47 0.00 0.00 0.11 0.00 0.48 0.00 0.00 3 8 0.00 -0.12 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 4 6 -0.11 0.00 0.47 0.47 0.00 0.11 0.00 0.00 0.00 5 8 0.03 0.00 -0.12 -0.12 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.11 0.00 0.00 -0.47 0.00 0.00 0.00 -0.48 7 8 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.00 0.13 8 6 0.00 -0.47 0.00 0.00 -0.11 0.00 -0.48 0.00 0.00 9 8 0.00 0.12 0.00 0.00 0.03 0.00 0.13 0.00 0.00 10 6 0.11 0.00 -0.47 -0.47 0.00 -0.11 0.00 0.00 0.00 11 8 -0.03 0.00 0.12 0.12 0.00 0.03 0.00 0.00 0.00 12 6 0.00 -0.11 0.00 0.00 0.47 0.00 0.00 0.00 0.48 13 8 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.00 -0.13 25 26 27 T1U T1U T1U Frequencies -- 692.0659 692.0659 692.0659 Red. masses -- 16.9498 16.9498 16.9498 Frc consts -- 4.7831 4.7831 4.7831 IR Inten -- 196.7001 196.7001 196.7001 Atom AN X Y Z X Y Z X Y Z 1 24 -0.01 0.13 0.31 -0.05 0.31 -0.13 0.34 0.05 -0.01 2 6 0.02 -0.17 -0.07 0.07 -0.41 0.03 -0.44 -0.07 0.00 3 8 0.00 0.05 -0.07 -0.02 0.11 0.03 0.12 0.02 0.00 4 6 0.02 -0.03 -0.41 0.07 -0.07 0.17 -0.44 -0.01 0.01 5 8 0.00 -0.03 0.11 -0.02 -0.07 -0.05 0.12 -0.01 0.00 6 6 0.00 -0.17 -0.41 0.01 -0.41 0.17 -0.07 -0.07 0.01 7 8 0.00 0.05 0.11 0.01 0.11 -0.05 -0.07 0.02 0.00 8 6 0.02 -0.17 -0.07 0.07 -0.41 0.03 -0.44 -0.07 0.00 9 8 0.00 0.05 -0.07 -0.02 0.11 0.03 0.12 0.02 0.00 10 6 0.02 -0.03 -0.41 0.07 -0.07 0.17 -0.44 -0.01 0.01 11 8 0.00 -0.03 0.11 -0.02 -0.07 -0.05 0.12 -0.01 0.00 12 6 0.00 -0.17 -0.41 0.01 -0.41 0.17 -0.07 -0.07 0.01 13 8 0.00 0.05 0.11 0.01 0.11 -0.05 -0.07 0.02 0.00 28 29 30 T1U T1U T1U Frequencies -- 2086.6277 2086.6277 2086.6277 Red. masses -- 13.4227 13.4227 13.4227 Frc consts -- 34.4333 34.4333 34.4333 IR Inten -- 1637.1262 1637.1262 1637.1262 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 -0.40 0.00 0.00 0.00 0.00 0.00 0.40 3 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.30 4 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 6 6 0.40 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 7 8 -0.30 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 8 6 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.40 9 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.30 10 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 12 6 0.40 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 13 8 -0.30 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 2106.3834 2106.3834 2189.1372 Red. masses -- 13.3655 13.3655 13.3352 Frc consts -- 34.9389 34.9389 37.6526 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 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 3 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.24 4 6 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 5 8 0.00 0.33 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 6 6 -0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 7 8 0.09 0.00 0.00 0.33 0.00 0.00 0.24 0.00 0.00 8 6 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 9 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.24 10 6 0.00 0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 11 8 0.00 -0.33 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 12 6 0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 13 8 -0.09 0.00 0.00 -0.33 0.00 0.00 -0.24 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 -- 2774.382832774.382832774.38283 X 0.45133 0.89236 0.00000 Y 0.89236 -0.45133 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) 0.03122 0.03122 0.03122 Rotational constants (GHZ): 0.65050 0.65050 0.65050 Zero-point vibrational energy 133408.9 (Joules/Mol) 31.88549 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.59 95.59 95.59 137.17 137.17 (Kelvin) 137.17 153.68 153.68 153.68 515.04 515.04 515.04 548.19 555.75 555.75 618.79 618.79 618.79 766.71 766.71 766.71 788.50 788.50 788.50 995.73 995.73 995.73 3002.19 3002.19 3002.19 3030.61 3030.61 3149.68 Zero-point correction= 0.050813 (Hartree/Particle) Thermal correction to Energy= 0.064845 Thermal correction to Enthalpy= 0.065789 Thermal correction to Gibbs Free Energy= 0.011649 Sum of electronic and zero-point Energies= -766.316894 Sum of electronic and thermal Energies= -766.302862 Sum of electronic and thermal Enthalpies= -766.301918 Sum of electronic and thermal Free Energies= -766.356058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.691 46.506 113.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.067 Rotational 0.889 2.981 25.120 Vibrational 38.913 40.545 46.760 Vibration 1 0.598 1.970 4.256 Vibration 2 0.598 1.970 4.256 Vibration 3 0.598 1.970 4.256 Vibration 4 0.603 1.953 3.547 Vibration 5 0.603 1.953 3.547 Vibration 6 0.603 1.953 3.547 Vibration 7 0.606 1.944 3.326 Vibration 8 0.606 1.944 3.326 Vibration 9 0.606 1.944 3.326 Vibration 10 0.733 1.559 1.131 Vibration 11 0.733 1.559 1.131 Vibration 12 0.733 1.559 1.131 Vibration 13 0.751 1.511 1.035 Vibration 14 0.755 1.500 1.015 Vibration 15 0.755 1.500 1.015 Vibration 16 0.791 1.405 0.858 Vibration 17 0.791 1.405 0.858 Vibration 18 0.791 1.405 0.858 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 0.438482D-05 -5.358048 -12.337361 Total V=0 0.103312D+19 18.014149 41.479110 Vib (Bot) 0.496300D-18 -18.304255 -42.147105 Vib (Bot) 1 0.310585D+01 0.492181 1.133288 Vib (Bot) 2 0.310585D+01 0.492181 1.133288 Vib (Bot) 3 0.310585D+01 0.492181 1.133288 Vib (Bot) 4 0.215448D+01 0.333343 0.767551 Vib (Bot) 5 0.215448D+01 0.333343 0.767551 Vib (Bot) 6 0.215448D+01 0.333343 0.767551 Vib (Bot) 7 0.191879D+01 0.283028 0.651696 Vib (Bot) 8 0.191879D+01 0.283028 0.651696 Vib (Bot) 9 0.191879D+01 0.283028 0.651696 Vib (Bot) 10 0.512716D+00 -0.290123 -0.668032 Vib (Bot) 11 0.512716D+00 -0.290123 -0.668032 Vib (Bot) 12 0.512716D+00 -0.290123 -0.668032 Vib (Bot) 13 0.474207D+00 -0.324032 -0.746111 Vib (Bot) 14 0.466021D+00 -0.331594 -0.763525 Vib (Bot) 15 0.466021D+00 -0.331594 -0.763525 Vib (Bot) 16 0.405106D+00 -0.392432 -0.903608 Vib (Bot) 17 0.405106D+00 -0.392432 -0.903608 Vib (Bot) 18 0.405106D+00 -0.392432 -0.903608 Vib (Bot) 19 0.299307D+00 -0.523883 -1.206285 Vib (Bot) 20 0.299307D+00 -0.523883 -1.206285 Vib (Bot) 21 0.299307D+00 -0.523883 -1.206285 Vib (Bot) 22 0.286895D+00 -0.542277 -1.248638 Vib (Bot) 23 0.286895D+00 -0.542277 -1.248638 Vib (Bot) 24 0.286895D+00 -0.542277 -1.248638 Vib (V=0) 0.116934D+06 5.067941 11.669366 Vib (V=0) 1 0.364584D+01 0.561798 1.293587 Vib (V=0) 2 0.364584D+01 0.561798 1.293587 Vib (V=0) 3 0.364584D+01 0.561798 1.293587 Vib (V=0) 4 0.271174D+01 0.433248 0.997591 Vib (V=0) 5 0.271174D+01 0.433248 0.997591 Vib (V=0) 6 0.271174D+01 0.433248 0.997591 Vib (V=0) 7 0.248287D+01 0.394954 0.909414 Vib (V=0) 8 0.248287D+01 0.394954 0.909414 Vib (V=0) 9 0.248287D+01 0.394954 0.909414 Vib (V=0) 10 0.121616D+01 0.084989 0.195694 Vib (V=0) 11 0.121616D+01 0.084989 0.195694 Vib (V=0) 12 0.121616D+01 0.084989 0.195694 Vib (V=0) 13 0.118911D+01 0.075222 0.173205 Vib (V=0) 14 0.118350D+01 0.073169 0.168478 Vib (V=0) 15 0.118350D+01 0.073169 0.168478 Vib (V=0) 16 0.114351D+01 0.058242 0.134106 Vib (V=0) 17 0.114351D+01 0.058242 0.134106 Vib (V=0) 18 0.114351D+01 0.058242 0.134106 Vib (V=0) 19 0.108274D+01 0.034524 0.079494 Vib (V=0) 20 0.108274D+01 0.034524 0.079494 Vib (V=0) 21 0.108274D+01 0.034524 0.079494 Vib (V=0) 22 0.107646D+01 0.031999 0.073680 Vib (V=0) 23 0.107646D+01 0.031999 0.073680 Vib (V=0) 24 0.107646D+01 0.031999 0.073680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128181D+09 8.107823 18.668952 Rotational 0.689263D+05 4.838385 11.140793 ***** 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 -0.000192727 0.000000000 0.000000000 3 8 0.000160117 0.000000000 0.000000000 4 6 0.000000000 -0.000192727 0.000000000 5 8 0.000000000 0.000160117 0.000000000 6 6 0.000000000 0.000000000 -0.000192727 7 8 0.000000000 0.000000000 0.000160117 8 6 0.000192727 0.000000000 0.000000000 9 8 -0.000160117 0.000000000 0.000000000 10 6 0.000000000 0.000192727 0.000000000 11 8 0.000000000 -0.000160117 0.000000000 12 6 0.000000000 0.000000000 0.000192727 13 8 0.000000000 0.000000000 -0.000160117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192727 RMS 0.000098278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160117 RMS 0.000056605 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 --- 0.02732 0.02998 0.03213 0.04288 0.04506 Eigenvalues --- 0.04699 0.04913 0.05488 0.05678 0.05974 Eigenvalues --- 0.07454 0.08307 0.09955 0.10396 0.10482 Eigenvalues --- 0.10557 0.11012 0.11147 0.11723 0.12620 Eigenvalues --- 0.12945 0.14166 0.14603 0.15727 0.15767 Eigenvalues --- 0.15767 0.15857 1.15412 1.15412 1.15739 Eigenvalues --- 1.15740 1.15740 1.21597 Angle between quadratic step and forces= 47.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R2 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R3 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R4 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R5 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R6 3.61911 -0.00003 0.00000 -0.00023 -0.00023 3.61889 R7 2.17200 0.00016 0.00000 0.00014 0.00014 2.17213 R8 2.17200 0.00016 0.00000 0.00014 0.00014 2.17213 R9 2.17200 0.00016 0.00000 0.00014 0.00014 2.17213 R10 2.17200 0.00016 0.00000 0.00014 0.00014 2.17213 R11 2.17200 0.00016 0.00000 0.00014 0.00014 2.17213 R12 2.17200 0.00016 0.00000 0.00014 0.00014 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 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-8.722279D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9152 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9152 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9152 -DE/DX = 0.0 ! ! R4 R(1,8) 1.9152 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9152 -DE/DX = 0.0 ! ! R6 R(1,12) 1.9152 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1494 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.1494 -DE/DX = 0.0002 ! ! R9 R(6,7) 1.1494 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.1494 -DE/DX = 0.0002 ! ! R11 R(10,11) 1.1494 -DE/DX = 0.0002 ! ! R12 R(12,13) 1.1494 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|Gen|C6Cr1O6|NY517|15-Ma y-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBa s Freq||Cr Opt and Freq||0,1|Cr,-1.33126934,-0.13931888,0.|C,0.5838819 019,-0.13931888,0.|O,1.7332522848,-0.13931888,0.|C,-1.33126934,1.77583 23619,0.|O,-1.33126934,2.9252027448,0.|C,-1.33126934,-0.13931888,1.915 1512419|O,-1.33126934,-0.13931888,3.0645216248|C,-3.2464205819,-0.1393 1888,0.|O,-4.3957909648,-0.13931888,0.|C,-1.33126934,-2.0544701219,0.| O,-1.33126934,-3.2038405048,0.|C,-1.33126934,-0.13931888,-1.9151512419 |O,-1.33126934,-0.13931888,-3.0645216248||Version=EM64W-G09RevD.01|Sta te=1-A1G|HF=-766.3677064|RMSD=7.751e-010|RMSF=9.828e-005|ZeroPoint=0.0 508128|Thermal=0.0648447|Dipole=0.,0.,0.|DipoleDeriv=-2.5448105,0.,0., 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 13:15:50 2019.