Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nw3817\Desktop\Y2inorg_comp_lab\Project\NW_Ti_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------ Ti Frequency ------------ Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C 0. 0. 2.04705 C 0. 2.04705 0. C 0. -2.04705 0. C -2.04705 0. 0. C 0. 0. -2.04705 C 2.04705 0. 0. O 0. 0. 3.23029 O 3.23029 0. 0. O 0. 3.23029 0. O 0. 0. -3.23029 O -3.23029 0. 0. O 0. -3.23029 0. Ti 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 2.047049 2 6 0 0.000000 2.047049 0.000000 3 6 0 0.000000 -2.047049 0.000000 4 6 0 -2.047049 0.000000 0.000000 5 6 0 0.000000 0.000000 -2.047049 6 6 0 2.047049 0.000000 0.000000 7 8 0 0.000000 0.000000 3.230295 8 8 0 3.230295 0.000000 0.000000 9 8 0 0.000000 3.230295 0.000000 10 8 0 0.000000 0.000000 -3.230295 11 8 0 -3.230295 0.000000 0.000000 12 8 0 0.000000 -3.230295 0.000000 13 22 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.894964 0.000000 3 C 2.894964 4.094098 0.000000 4 C 2.894964 2.894964 2.894964 0.000000 5 C 4.094098 2.894964 2.894964 2.894964 0.000000 6 C 2.894964 2.894964 2.894964 4.094098 2.894964 7 O 1.183246 3.824293 3.824293 3.824293 5.277344 8 O 3.824293 3.824293 3.824293 5.277344 3.824293 9 O 3.824293 1.183246 5.277344 3.824293 3.824293 10 O 5.277344 3.824293 3.824293 3.824293 1.183246 11 O 3.824293 3.824293 3.824293 1.183246 3.824293 12 O 3.824293 5.277344 1.183246 3.824293 3.824293 13 Ti 2.047049 2.047049 2.047049 2.047049 2.047049 6 7 8 9 10 6 C 0.000000 7 O 3.824293 0.000000 8 O 1.183246 4.568327 0.000000 9 O 3.824293 4.568327 4.568327 0.000000 10 O 3.824293 6.460590 4.568327 4.568327 0.000000 11 O 5.277344 4.568327 6.460590 4.568327 4.568327 12 O 3.824293 4.568327 4.568327 6.460590 4.568327 13 Ti 2.047049 3.230295 3.230295 3.230295 3.230295 11 12 13 11 O 0.000000 12 O 4.568327 0.000000 13 Ti 3.230295 3.230295 0.000000 Stoichiometry C6O6Ti(2-) Framework group OH[O(Ti),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 6 0 0.000000 0.000000 2.047049 2 6 0 0.000000 2.047049 0.000000 3 6 0 0.000000 -2.047049 0.000000 4 6 0 -2.047049 0.000000 0.000000 5 6 0 0.000000 0.000000 -2.047049 6 6 0 2.047049 0.000000 0.000000 7 8 0 0.000000 0.000000 3.230295 8 8 0 3.230295 0.000000 0.000000 9 8 0 0.000000 3.230295 0.000000 10 8 0 0.000000 0.000000 -3.230295 11 8 0 -3.230295 0.000000 0.000000 12 8 0 0.000000 -3.230295 0.000000 13 22 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5817279 0.5817279 0.5817279 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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 22 12 D and up 1 265.3263909 -10.00000000 0.00000000 2 47.7687815 -51.84278160 0.00000000 2 11.8903334 -9.14291450 0.00000000 S - D 0 81.4730696 3.00000000 0.00000000 1 72.6496724 19.48255790 0.00000000 2 31.8128213 207.33492790 0.00000000 2 6.1664468 235.67445010 0.00000000 2 5.8268347 -166.87843870 0.00000000 P - D 0 50.2966943 5.00000000 0.00000000 1 63.5089754 5.53488220 0.00000000 2 26.0996084 177.84193840 0.00000000 2 5.6022573 107.42071530 0.00000000 2 5.2171069 -71.90659020 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1098000000D+01 -0.1023676994D+00 0.4178000000D+00 -0.3753172148D+00 0.8720000000D-01 0.1215423149D+01 S 3 1.00 0.000000000000 0.4372000000D+01 -0.3637098367D+00 0.1098000000D+01 0.8184533826D+00 0.4178000000D+00 0.4184526423D+00 S 1 1.00 0.000000000000 0.3140000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1252000000D+02 -0.4569080054D-01 0.1491000000D+01 0.6203313074D+00 0.4859000000D+00 0.4765329057D+00 P 1 1.00 0.000000000000 0.5300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1600000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2021000000D+02 0.3416819898D-01 0.5495000000D+01 0.1710005949D+00 0.1699000000D+01 0.4405848869D+00 0.4840000000D+00 0.6114245818D+00 D 1 1.00 0.000000000000 0.1157000000D+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 720.7327303026 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= 1483 LenP2D= 6597. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 4.89D-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= 1.60D-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) (EG) (EG) (T1U) (T1U) (T1U) (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) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (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. SCF Done: E(RB3LYP) = -738.086033781 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0539 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 0.13051726D+02 **** Warning!!: The smallest alpha delta epsilon is 0.71694957D-01 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6597. 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=185796547. 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= 7.14D+02 1.41D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 2.09D+02 2.83D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 1.41D+01 1.25D+00. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.03D+00 2.96D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 4.57D-02 6.23D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 2.19D-03 1.26D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.37D-05 1.25D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.23D-07 1.46D-04. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.91D-09 1.29D-05. 5 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 2.97D-11 1.22D-06. 4 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 2.19D-13 1.51D-07. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 3.74D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 119 with 12 vectors. Isotropic polarizability for W= 0.000000 155.17 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) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (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) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -18.89272 -18.89272 -18.89269 -18.89269 -18.89269 Alpha occ. eigenvalues -- -18.89267 -9.96244 -9.96244 -9.96235 -9.96235 Alpha occ. eigenvalues -- -9.96235 -9.96231 -1.98221 -1.10693 -1.10693 Alpha occ. eigenvalues -- -1.10693 -0.78714 -0.78654 -0.78654 -0.78654 Alpha occ. eigenvalues -- -0.78639 -0.78639 -0.25765 -0.23817 -0.23817 Alpha occ. eigenvalues -- -0.23817 -0.23656 -0.23656 -0.13749 -0.12619 Alpha occ. eigenvalues -- -0.12619 -0.12619 -0.12363 -0.12363 -0.12363 Alpha occ. eigenvalues -- -0.11490 -0.11490 -0.11490 -0.11036 -0.11036 Alpha occ. eigenvalues -- -0.11036 -0.07522 -0.07522 -0.05487 -0.05487 Alpha occ. eigenvalues -- -0.05487 0.14676 0.14676 0.14676 Alpha virt. eigenvalues -- 0.21845 0.21845 0.21845 0.27397 0.27397 Alpha virt. eigenvalues -- 0.27397 0.29784 0.29784 0.29784 0.30596 Alpha virt. eigenvalues -- 0.34173 0.34173 0.34173 0.40119 0.40119 Alpha virt. eigenvalues -- 0.40119 0.42246 0.42246 0.45083 0.45083 Alpha virt. eigenvalues -- 0.45083 0.59112 0.59112 0.67692 0.71339 Alpha virt. eigenvalues -- 0.71339 0.71339 0.79107 0.79107 0.79107 Alpha virt. eigenvalues -- 0.85048 0.85048 0.91019 0.91019 0.91019 Alpha virt. eigenvalues -- 0.91887 0.91887 0.91887 0.92569 0.96430 Alpha virt. eigenvalues -- 0.96430 0.96430 1.03241 1.03241 1.03241 Alpha virt. eigenvalues -- 1.06707 1.06707 1.09671 1.12810 1.12810 Alpha virt. eigenvalues -- 1.12810 1.14596 1.14596 1.16658 1.16658 Alpha virt. eigenvalues -- 1.16658 1.20933 1.21809 1.21809 1.21809 Alpha virt. eigenvalues -- 1.26785 1.26785 1.26785 1.30206 1.30206 Alpha virt. eigenvalues -- 1.30206 1.40934 1.40934 1.40934 1.41537 Alpha virt. eigenvalues -- 1.41537 1.41537 1.74512 1.74512 1.81884 Alpha virt. eigenvalues -- 1.82890 1.82890 1.82890 1.82966 1.83191 Alpha virt. eigenvalues -- 1.83191 1.83278 1.83278 1.83278 1.83471 Alpha virt. eigenvalues -- 1.84166 1.84166 1.84166 1.84599 1.84599 Alpha virt. eigenvalues -- 1.84599 1.85229 1.85229 1.85229 2.03441 Alpha virt. eigenvalues -- 2.03441 2.05013 2.05013 2.05013 2.05113 Alpha virt. eigenvalues -- 2.05113 2.05113 2.08095 2.08095 2.25089 Alpha virt. eigenvalues -- 2.25331 2.25331 2.25630 2.26569 2.26569 Alpha virt. eigenvalues -- 2.26569 2.30953 2.30953 2.30953 2.43354 Alpha virt. eigenvalues -- 2.43354 2.68834 2.68834 2.68834 2.73527 Alpha virt. eigenvalues -- 2.76410 2.76410 2.88103 2.88103 2.88103 Alpha virt. eigenvalues -- 2.88642 2.88642 2.88642 2.89136 2.89136 Alpha virt. eigenvalues -- 2.89136 2.90040 2.90040 2.90040 3.27004 Alpha virt. eigenvalues -- 3.29768 3.29768 3.29768 3.30746 3.30746 Alpha virt. eigenvalues -- 41.52502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836143 0.006388 0.006388 0.006388 -0.007279 0.006388 2 C 0.006388 4.836143 -0.007279 0.006388 0.006388 0.006388 3 C 0.006388 -0.007279 4.836143 0.006388 0.006388 0.006388 4 C 0.006388 0.006388 0.006388 4.836143 0.006388 -0.007279 5 C -0.007279 0.006388 0.006388 0.006388 4.836143 0.006388 6 C 0.006388 0.006388 0.006388 -0.007279 0.006388 4.836143 7 O 0.567066 -0.001386 -0.001386 -0.001386 0.000021 -0.001386 8 O -0.001386 -0.001386 -0.001386 0.000021 -0.001386 0.567066 9 O -0.001386 0.567066 0.000021 -0.001386 -0.001386 -0.001386 10 O 0.000021 -0.001386 -0.001386 -0.001386 0.567066 -0.001386 11 O -0.001386 -0.001386 -0.001386 0.567066 -0.001386 0.000021 12 O -0.001386 0.000021 0.567066 -0.001386 -0.001386 -0.001386 13 Ti 0.322591 0.322591 0.322591 0.322591 0.322591 0.322591 7 8 9 10 11 12 1 C 0.567066 -0.001386 -0.001386 0.000021 -0.001386 -0.001386 2 C -0.001386 -0.001386 0.567066 -0.001386 -0.001386 0.000021 3 C -0.001386 -0.001386 0.000021 -0.001386 -0.001386 0.567066 4 C -0.001386 0.000021 -0.001386 -0.001386 0.567066 -0.001386 5 C 0.000021 -0.001386 -0.001386 0.567066 -0.001386 -0.001386 6 C -0.001386 0.567066 -0.001386 -0.001386 0.000021 -0.001386 7 O 7.887023 0.000021 0.000021 0.000000 0.000021 0.000021 8 O 0.000021 7.887023 0.000021 0.000021 0.000000 0.000021 9 O 0.000021 0.000021 7.887023 0.000021 0.000021 0.000000 10 O 0.000000 0.000021 0.000021 7.887023 0.000021 0.000021 11 O 0.000021 0.000000 0.000021 0.000021 7.887023 0.000021 12 O 0.000021 0.000021 0.000000 0.000021 0.000021 7.887023 13 Ti -0.027876 -0.027876 -0.027876 -0.027876 -0.027876 -0.027876 13 1 C 0.322591 2 C 0.322591 3 C 0.322591 4 C 0.322591 5 C 0.322591 6 C 0.322591 7 O -0.027876 8 O -0.027876 9 O -0.027876 10 O -0.027876 11 O -0.027876 12 O -0.027876 13 Ti 11.275759 Mulliken charges: 1 1 C 0.261449 2 C 0.261449 3 C 0.261449 4 C 0.261449 5 C 0.261449 6 C 0.261449 7 O -0.420774 8 O -0.420774 9 O -0.420774 10 O -0.420774 11 O -0.420774 12 O -0.420774 13 Ti -1.044051 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261449 2 C 0.261449 3 C 0.261449 4 C 0.261449 5 C 0.261449 6 C 0.261449 7 O -0.420774 8 O -0.420774 9 O -0.420774 10 O -0.420774 11 O -0.420774 12 O -0.420774 13 Ti -1.044051 APT charges: 1 1 C 1.278302 2 C 1.278302 3 C 1.278302 4 C 1.278302 5 C 1.278302 6 C 1.278302 7 O -1.235873 8 O -1.235873 9 O -1.235873 10 O -1.235873 11 O -1.235873 12 O -1.235873 13 Ti -2.254575 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.278302 2 C 1.278302 3 C 1.278302 4 C 1.278302 5 C 1.278302 6 C 1.278302 7 O -1.235873 8 O -1.235873 9 O -1.235873 10 O -1.235873 11 O -1.235873 12 O -1.235873 13 Ti -2.254575 Electronic spatial extent (au): = 2585.5841 Charge= -2.0000 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= -115.7762 YY= -115.7762 ZZ= -115.7762 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= -1437.4048 YYYY= -1437.4048 ZZZZ= -1437.4048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -351.0807 XXZZ= -351.0807 YYZZ= -351.0807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.207327303026D+02 E-N=-3.192788789573D+03 KE= 7.003409348452D+02 Symmetry AG KE= 3.153271882148D+02 Symmetry B1G KE= 1.155529259480D+01 Symmetry B2G KE= 1.155529259480D+01 Symmetry B3G KE= 1.155529259480D+01 Symmetry AU KE= 6.751019131168D-33 Symmetry B1U KE= 1.167826229487D+02 Symmetry B2U KE= 1.167826229487D+02 Symmetry B3U KE= 1.167826229487D+02 Exact polarizability: 155.173 0.000 155.173 0.000 0.000 155.173 Approx polarizability: 459.196 0.000 459.196 0.000 0.000 459.196 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6597. 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 0.0015 0.0015 13.3364 13.3364 13.3364 Low frequencies --- 29.8194 29.8194 29.8194 Diagonal vibrational polarizability: 31.2256042 31.2256042 31.2256042 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 -- 29.8194 29.8194 29.8194 Red. masses -- 15.1470 15.1470 15.1470 Frc consts -- 0.0079 0.0079 0.0079 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.23 0.00 -0.13 0.00 0.00 2 6 -0.19 0.00 -0.13 0.00 0.00 0.00 0.13 0.00 -0.19 3 6 -0.19 0.00 -0.13 0.00 0.00 0.00 0.13 0.00 -0.19 4 6 0.00 0.00 0.13 0.00 -0.23 0.00 0.00 0.00 0.19 5 6 0.19 0.00 0.00 0.00 0.23 0.00 -0.13 0.00 0.00 6 6 0.00 0.00 0.13 0.00 -0.23 0.00 0.00 0.00 0.19 7 8 0.37 0.00 0.00 0.00 0.44 0.00 -0.25 0.00 0.00 8 8 0.00 0.00 0.25 0.00 -0.44 0.00 0.00 0.00 0.37 9 8 -0.37 0.00 -0.25 0.00 0.00 0.00 0.25 0.00 -0.37 10 8 0.37 0.00 0.00 0.00 0.44 0.00 -0.25 0.00 0.00 11 8 0.00 0.00 0.25 0.00 -0.44 0.00 0.00 0.00 0.37 12 8 -0.37 0.00 -0.25 0.00 0.00 0.00 0.25 0.00 -0.37 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1U T1U T1U Frequencies -- 66.1881 66.1881 66.1881 Red. masses -- 17.2642 17.2642 17.2642 Frc consts -- 0.0446 0.0446 0.0446 IR Inten -- 0.0003 0.0003 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 0.01 0.01 0.00 0.00 -0.28 2 6 -0.01 -0.28 0.00 0.04 -0.04 0.00 0.00 0.00 0.04 3 6 -0.01 -0.28 0.00 0.04 -0.04 0.00 0.00 0.00 0.04 4 6 0.04 0.04 0.00 -0.28 0.01 0.00 -0.01 0.00 0.04 5 6 -0.01 0.04 0.00 0.04 0.01 0.01 0.00 0.00 -0.28 6 6 0.04 0.04 0.00 -0.28 0.01 0.00 -0.01 0.00 0.04 7 8 -0.05 0.39 0.00 0.39 0.05 0.01 0.02 0.00 -0.28 8 8 0.04 0.39 0.00 -0.28 0.05 -0.02 -0.01 0.00 0.39 9 8 -0.05 -0.28 0.00 0.39 -0.04 -0.02 0.02 0.00 0.39 10 8 -0.05 0.39 0.00 0.39 0.05 0.01 0.02 0.00 -0.28 11 8 0.04 0.39 0.00 -0.28 0.05 -0.02 -0.01 0.00 0.39 12 8 -0.05 -0.28 0.00 0.39 -0.04 -0.02 0.02 0.00 0.39 13 22 0.03 -0.24 0.00 -0.24 -0.03 0.01 -0.01 0.00 -0.25 7 8 9 T2G T2G T2G Frequencies -- 72.1710 72.1710 72.1710 Red. masses -- 15.4126 15.4126 15.4126 Frc consts -- 0.0473 0.0473 0.0473 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 2 6 0.00 0.00 0.00 0.19 0.00 0.01 0.01 0.00 -0.19 3 6 0.00 0.00 0.00 -0.19 0.00 -0.01 -0.01 0.00 0.19 4 6 0.00 0.00 0.19 0.00 -0.19 0.00 0.00 -0.01 0.00 5 6 0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 6 6 0.00 0.00 -0.19 0.00 0.19 0.00 0.00 0.01 0.00 7 8 -0.46 0.00 0.00 0.00 0.02 0.00 0.00 -0.46 0.00 8 8 0.00 0.00 -0.46 0.00 0.46 0.00 0.00 0.02 0.00 9 8 0.00 0.00 0.00 0.46 0.00 0.02 0.02 0.00 -0.46 10 8 0.46 0.00 0.00 0.00 -0.02 0.00 0.00 0.46 0.00 11 8 0.00 0.00 0.46 0.00 -0.46 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 -0.46 0.00 -0.02 -0.02 0.00 0.46 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 T1G T1G T1G Frequencies -- 359.6662 359.6662 359.6662 Red. masses -- 12.7365 12.7365 12.7365 Frc consts -- 0.9707 0.9707 0.9707 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.45 0.00 0.00 0.00 0.13 0.00 0.00 -0.43 0.00 2 6 0.00 0.00 0.00 0.43 0.00 -0.13 0.13 0.00 0.43 3 6 0.00 0.00 0.00 -0.43 0.00 0.13 -0.13 0.00 -0.43 4 6 0.00 0.00 -0.45 0.00 0.43 0.00 0.00 0.13 0.00 5 6 0.45 0.00 0.00 0.00 -0.13 0.00 0.00 0.43 0.00 6 6 0.00 0.00 0.45 0.00 -0.43 0.00 0.00 -0.13 0.00 7 8 0.21 0.00 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 8 8 0.00 0.00 -0.21 0.00 0.21 0.00 0.00 0.06 0.00 9 8 0.00 0.00 0.00 -0.21 0.00 0.06 -0.06 0.00 -0.21 10 8 -0.21 0.00 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 11 8 0.00 0.00 0.21 0.00 -0.21 0.00 0.00 -0.06 0.00 12 8 0.00 0.00 0.00 0.21 0.00 -0.06 0.06 0.00 0.21 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A1G EG EG Frequencies -- 361.4082 364.1204 364.1204 Red. masses -- 14.1164 14.1074 14.1074 Frc consts -- 1.0864 1.1020 1.1020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 0.38 2 6 0.00 0.28 0.00 0.00 0.39 0.00 0.00 -0.08 0.00 3 6 0.00 -0.28 0.00 0.00 -0.39 0.00 0.00 0.08 0.00 4 6 -0.28 0.00 0.00 0.27 0.00 0.00 0.29 0.00 0.00 5 6 0.00 0.00 -0.28 0.00 0.00 0.12 0.00 0.00 -0.38 6 6 0.28 0.00 0.00 -0.27 0.00 0.00 -0.29 0.00 0.00 7 8 0.00 0.00 0.30 0.00 0.00 -0.13 0.00 0.00 0.40 8 8 0.30 0.00 0.00 -0.28 0.00 0.00 -0.31 0.00 0.00 9 8 0.00 0.30 0.00 0.00 0.41 0.00 0.00 -0.09 0.00 10 8 0.00 0.00 -0.30 0.00 0.00 0.13 0.00 0.00 -0.40 11 8 -0.30 0.00 0.00 0.28 0.00 0.00 0.31 0.00 0.00 12 8 0.00 -0.30 0.00 0.00 -0.41 0.00 0.00 0.09 0.00 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 449.6833 449.6833 449.6833 Red. masses -- 15.8157 15.8157 15.8157 Frc consts -- 1.8843 1.8843 1.8843 IR Inten -- 1.8505 1.8505 1.8505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.05 -0.01 0.05 -0.30 0.00 -0.01 0.00 0.34 2 6 -0.30 0.05 0.01 0.05 0.34 0.00 -0.01 0.00 -0.31 3 6 -0.30 0.05 0.01 0.05 0.34 0.00 -0.01 0.00 -0.31 4 6 0.34 -0.05 0.01 -0.05 -0.30 0.00 0.01 0.00 -0.31 5 6 -0.30 -0.05 -0.01 0.05 -0.30 0.00 -0.01 0.00 0.34 6 6 0.34 -0.05 0.01 -0.05 -0.30 0.00 0.01 0.00 -0.31 7 8 0.12 0.02 -0.01 -0.02 0.12 0.00 0.00 0.00 0.36 8 8 0.36 0.02 0.00 -0.05 0.12 0.00 0.01 0.00 0.12 9 8 0.12 0.05 0.00 -0.02 0.36 0.00 0.00 0.00 0.12 10 8 0.12 0.02 -0.01 -0.02 0.12 0.00 0.00 0.00 0.36 11 8 0.36 0.02 0.00 -0.05 0.12 0.00 0.01 0.00 0.12 12 8 0.12 0.05 0.00 -0.02 0.36 0.00 0.00 0.00 0.12 13 22 -0.26 -0.04 0.01 0.04 -0.26 0.00 -0.01 0.00 -0.27 19 20 21 T2U T2U T2U Frequencies -- 480.0868 480.0868 480.0868 Red. masses -- 12.5261 12.5261 12.5261 Frc consts -- 1.7010 1.7010 1.7010 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.47 0.00 0.08 0.00 0.00 0.46 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.00 0.46 -0.46 0.00 -0.08 3 6 0.00 0.00 0.00 -0.08 0.00 0.46 -0.46 0.00 -0.08 4 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.08 5 6 0.00 0.47 0.00 0.08 0.00 0.00 0.46 0.00 0.00 6 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.08 7 8 0.00 -0.18 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 8 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.03 9 8 0.00 0.00 0.00 0.03 0.00 -0.18 0.18 0.00 0.03 10 8 0.00 -0.18 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 11 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.03 12 8 0.00 0.00 0.00 0.03 0.00 -0.18 0.18 0.00 0.03 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 486.9247 486.9247 486.9247 Red. masses -- 12.3501 12.3501 12.3501 Frc consts -- 1.7252 1.7252 1.7252 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.47 0.00 0.00 0.08 0.00 0.48 0.00 0.00 2 6 -0.08 0.00 0.47 0.47 0.00 0.08 0.00 0.00 0.00 3 6 0.08 0.00 -0.47 -0.47 0.00 -0.08 0.00 0.00 0.00 4 6 0.00 0.08 0.00 0.00 -0.47 0.00 0.00 0.00 -0.48 5 6 0.00 -0.47 0.00 0.00 -0.08 0.00 -0.48 0.00 0.00 6 6 0.00 -0.08 0.00 0.00 0.47 0.00 0.00 0.00 0.48 7 8 0.00 -0.15 0.00 0.00 -0.03 0.00 -0.15 0.00 0.00 8 8 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.00 -0.15 9 8 0.03 0.00 -0.15 -0.15 0.00 -0.03 0.00 0.00 0.00 10 8 0.00 0.15 0.00 0.00 0.03 0.00 0.15 0.00 0.00 11 8 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 0.00 0.15 12 8 -0.03 0.00 0.15 0.15 0.00 0.03 0.00 0.00 0.00 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 638.9078 638.9078 638.9078 Red. masses -- 17.6918 17.6918 17.6918 Frc consts -- 4.2550 4.2550 4.2550 IR Inten -- 115.4938 115.4938 115.4938 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.26 0.00 -0.26 0.33 0.00 0.00 -0.01 0.12 2 6 0.33 0.07 0.01 -0.26 0.09 0.01 0.00 0.00 0.42 3 6 0.33 0.07 0.01 -0.26 0.09 0.01 0.00 0.00 0.42 4 6 0.09 0.26 0.01 -0.07 0.33 0.01 0.00 -0.01 0.42 5 6 0.33 0.26 0.00 -0.26 0.33 0.00 0.00 -0.01 0.12 6 6 0.09 0.26 0.01 -0.07 0.33 0.01 0.00 -0.01 0.42 7 8 -0.11 -0.09 0.00 0.09 -0.11 0.00 0.00 0.00 0.13 8 8 0.10 -0.09 0.00 -0.08 -0.11 0.00 0.00 0.00 -0.14 9 8 -0.11 0.08 0.00 0.09 0.10 0.00 0.00 0.00 -0.14 10 8 -0.11 -0.09 0.00 0.09 -0.11 0.00 0.00 0.00 0.13 11 8 0.10 -0.09 0.00 -0.08 -0.11 0.00 0.00 0.00 -0.14 12 8 -0.11 0.08 0.00 0.09 0.10 0.00 0.00 0.00 -0.14 13 22 -0.30 -0.24 -0.01 0.24 -0.30 -0.01 0.00 0.01 -0.38 28 29 30 T1U T1U T1U Frequencies -- 1856.5080 1856.5080 1856.5080 Red. masses -- 13.3906 13.3906 13.3906 Frc consts -- 27.1922 27.1922 27.1922 IR Inten -- 2992.2594 2992.2594 2992.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.44 0.00 0.00 -0.09 0.00 0.00 -0.36 2 6 0.00 0.06 0.00 0.00 0.56 0.00 0.00 -0.08 0.00 3 6 0.00 0.06 0.00 0.00 0.56 0.00 0.00 -0.08 0.00 4 6 0.36 0.00 0.00 0.02 0.00 0.00 0.44 0.00 0.00 5 6 0.00 0.00 0.44 0.00 0.00 -0.09 0.00 0.00 -0.36 6 6 0.36 0.00 0.00 0.02 0.00 0.00 0.44 0.00 0.00 7 8 0.00 0.00 -0.32 0.00 0.00 0.07 0.00 0.00 0.26 8 8 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.32 0.00 0.00 9 8 0.00 -0.04 0.00 0.00 -0.41 0.00 0.00 0.06 0.00 10 8 0.00 0.00 -0.32 0.00 0.00 0.07 0.00 0.00 0.26 11 8 -0.27 0.00 0.00 -0.02 0.00 0.00 -0.32 0.00 0.00 12 8 0.00 -0.04 0.00 0.00 -0.41 0.00 0.00 0.06 0.00 13 22 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 1871.8595 1871.8595 1991.6161 Red. masses -- 13.3390 13.3390 13.3309 Frc consts -- 27.5372 27.5372 31.1545 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.33 0.00 0.00 0.34 0.00 0.00 -0.33 2 6 0.00 0.46 0.00 0.00 0.11 0.00 0.00 -0.33 0.00 3 6 0.00 -0.46 0.00 0.00 -0.11 0.00 0.00 0.33 0.00 4 6 0.13 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 5 6 0.00 0.00 0.33 0.00 0.00 -0.34 0.00 0.00 0.33 6 6 -0.13 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 7 8 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 0.24 8 8 0.09 0.00 0.00 0.32 0.00 0.00 0.24 0.00 0.00 9 8 0.00 -0.32 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 10 8 0.00 0.00 -0.23 0.00 0.00 0.24 0.00 0.00 -0.24 11 8 -0.09 0.00 0.00 -0.32 0.00 0.00 -0.24 0.00 0.00 12 8 0.00 0.32 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 13 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 22 and mass 47.94795 Molecular mass: 215.91743 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3102.380353102.380353102.38035 X 0.89084 0.00000 -0.45432 Y 0.45432 0.00000 0.89084 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02792 0.02792 0.02792 Rotational constants (GHZ): 0.58173 0.58173 0.58173 Zero-point vibrational energy 120493.0 (Joules/Mol) 28.79851 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.90 42.90 42.90 95.23 95.23 (Kelvin) 95.23 103.84 103.84 103.84 517.48 517.48 517.48 519.99 523.89 523.89 646.99 646.99 646.99 690.74 690.74 690.74 700.58 700.58 700.58 919.24 919.24 919.24 2671.10 2671.10 2671.10 2693.18 2693.18 2865.49 Zero-point correction= 0.045893 (Hartree/Particle) Thermal correction to Energy= 0.060862 Thermal correction to Enthalpy= 0.061806 Thermal correction to Gibbs Free Energy= 0.002639 Sum of electronic and zero-point Energies= -738.040140 Sum of electronic and thermal Energies= -738.025172 Sum of electronic and thermal Enthalpies= -738.024228 Sum of electronic and thermal Free Energies= -738.083394 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.191 47.805 124.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 25.453 Vibrational 36.414 41.843 57.061 Vibration 1 0.594 1.984 5.841 Vibration 2 0.594 1.984 5.841 Vibration 3 0.594 1.984 5.841 Vibration 4 0.598 1.970 4.264 Vibration 5 0.598 1.970 4.264 Vibration 6 0.598 1.970 4.264 Vibration 7 0.598 1.967 4.093 Vibration 8 0.598 1.967 4.093 Vibration 9 0.598 1.967 4.093 Vibration 10 0.734 1.555 1.124 Vibration 11 0.734 1.555 1.124 Vibration 12 0.734 1.555 1.124 Vibration 13 0.736 1.552 1.116 Vibration 14 0.738 1.546 1.104 Vibration 15 0.738 1.546 1.104 Vibration 16 0.809 1.362 0.797 Vibration 17 0.809 1.362 0.797 Vibration 18 0.809 1.362 0.797 Vibration 19 0.836 1.294 0.710 Vibration 20 0.836 1.294 0.710 Vibration 21 0.836 1.294 0.710 Vibration 22 0.843 1.279 0.692 Vibration 23 0.843 1.279 0.692 Vibration 24 0.843 1.279 0.692 Q Log10(Q) Ln(Q) Total Bot 0.610931D-01 -1.214008 -2.795356 Total V=0 0.785996D+20 19.895421 45.810899 Vib (Bot) 0.601074D-14 -14.221072 -32.745229 Vib (Bot) 1 0.694334D+01 0.841569 1.937783 Vib (Bot) 2 0.694334D+01 0.841569 1.937783 Vib (Bot) 3 0.694334D+01 0.841569 1.937783 Vib (Bot) 4 0.311758D+01 0.493817 1.137056 Vib (Bot) 5 0.311758D+01 0.493817 1.137056 Vib (Bot) 6 0.311758D+01 0.493817 1.137056 Vib (Bot) 7 0.285684D+01 0.455886 1.049717 Vib (Bot) 8 0.285684D+01 0.455886 1.049717 Vib (Bot) 9 0.285684D+01 0.455886 1.049717 Vib (Bot) 10 0.509726D+00 -0.292663 -0.673881 Vib (Bot) 11 0.509726D+00 -0.292663 -0.673881 Vib (Bot) 12 0.509726D+00 -0.292663 -0.673881 Vib (Bot) 13 0.506681D+00 -0.295266 -0.679874 Vib (Bot) 14 0.501993D+00 -0.299302 -0.689169 Vib (Bot) 15 0.501993D+00 -0.299302 -0.689169 Vib (Bot) 16 0.381449D+00 -0.418563 -0.963777 Vib (Bot) 17 0.381449D+00 -0.418563 -0.963777 Vib (Bot) 18 0.381449D+00 -0.418563 -0.963777 Vib (Bot) 19 0.348342D+00 -0.457995 -1.054572 Vib (Bot) 20 0.348342D+00 -0.457995 -1.054572 Vib (Bot) 21 0.348342D+00 -0.457995 -1.054572 Vib (Bot) 22 0.341429D+00 -0.466699 -1.074615 Vib (Bot) 23 0.341429D+00 -0.466699 -1.074615 Vib (Bot) 24 0.341429D+00 -0.466699 -1.074615 Vib (V=0) 0.773314D+07 6.888356 15.861026 Vib (V=0) 1 0.746132D+01 0.872816 2.009732 Vib (V=0) 2 0.746132D+01 0.872816 2.009732 Vib (V=0) 3 0.746132D+01 0.872816 2.009732 Vib (V=0) 4 0.365742D+01 0.563175 1.296758 Vib (V=0) 5 0.365742D+01 0.563175 1.296758 Vib (V=0) 6 0.365742D+01 0.563175 1.296758 Vib (V=0) 7 0.340027D+01 0.531513 1.223854 Vib (V=0) 8 0.340027D+01 0.531513 1.223854 Vib (V=0) 9 0.340027D+01 0.531513 1.223854 Vib (V=0) 10 0.121402D+01 0.084225 0.193935 Vib (V=0) 11 0.121402D+01 0.084225 0.193935 Vib (V=0) 12 0.121402D+01 0.084225 0.193935 Vib (V=0) 13 0.121185D+01 0.083448 0.192145 Vib (V=0) 14 0.120852D+01 0.082253 0.189394 Vib (V=0) 15 0.120852D+01 0.082253 0.189394 Vib (V=0) 16 0.112889D+01 0.052652 0.121236 Vib (V=0) 17 0.112889D+01 0.052652 0.121236 Vib (V=0) 18 0.112889D+01 0.052652 0.121236 Vib (V=0) 19 0.110938D+01 0.045080 0.103800 Vib (V=0) 20 0.110938D+01 0.045080 0.103800 Vib (V=0) 21 0.110938D+01 0.045080 0.103800 Vib (V=0) 22 0.110545D+01 0.043540 0.100256 Vib (V=0) 23 0.110545D+01 0.043540 0.100256 Vib (V=0) 24 0.110545D+01 0.043540 0.100256 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124706D+09 8.095887 18.641468 Rotational 0.815038D+05 4.911178 11.308405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000436993 2 6 0.000000000 -0.000436993 0.000000000 3 6 0.000000000 0.000436993 0.000000000 4 6 0.000436993 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000436993 6 6 -0.000436993 0.000000000 0.000000000 7 8 0.000000000 0.000000000 0.000334546 8 8 0.000334546 0.000000000 0.000000000 9 8 0.000000000 0.000334546 0.000000000 10 8 0.000000000 0.000000000 -0.000334546 11 8 -0.000334546 0.000000000 0.000000000 12 8 0.000000000 -0.000334546 0.000000000 13 22 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436993 RMS 0.000215865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00051 0.00051 0.00051 0.00289 0.00289 Eigenvalues --- 0.00289 0.00304 0.00304 0.00304 0.06300 Eigenvalues --- 0.06300 0.06300 0.06973 0.07072 0.07072 Eigenvalues --- 0.11053 0.11053 0.11053 0.11176 0.11176 Eigenvalues --- 0.11176 0.11538 0.11538 0.11538 0.45253 Eigenvalues --- 0.45253 0.45253 1.78039 1.78039 1.78039 Eigenvalues --- 1.80555 1.80555 2.04243 Angle between quadratic step and forces= 66.26 degrees. ClnCor: largest displacement from symmetrization is 3.18D-11 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.86836 -0.00044 0.00000 -0.00078 -0.00078 3.86759 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.86836 -0.00044 0.00000 -0.00078 -0.00078 3.86759 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.86836 0.00044 0.00000 0.00078 0.00078 -3.86759 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.86836 0.00044 0.00000 0.00078 0.00078 -3.86759 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.86836 0.00044 0.00000 0.00078 0.00078 -3.86759 X6 3.86836 -0.00044 0.00000 -0.00078 -0.00078 3.86759 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 6.10437 0.00033 0.00000 -0.00043 -0.00043 6.10395 X8 6.10437 0.00033 0.00000 -0.00043 -0.00043 6.10395 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 6.10437 0.00033 0.00000 -0.00043 -0.00043 6.10395 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 -6.10437 -0.00033 0.00000 0.00043 0.00043 -6.10395 X11 -6.10437 -0.00033 0.00000 0.00043 0.00043 -6.10395 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -6.10437 -0.00033 0.00000 0.00043 0.00043 -6.10395 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000216 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-5.889948D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|Gen|C6O6Ti1(2-)|NW3817| 23-May-2019|0||# freq b3lyp/gen geom=connectivity pseudo=read gfinput| |Ti Frequency||-2,1|C,0.,0.,2.047049|C,0.,2.047049,0.|C,0.,-2.047049,0 .|C,-2.047049,0.,0.|C,0.,0.,-2.047049|C,2.047049,0.,0.|O,0.,0.,3.23029 5|O,3.230295,0.,0.|O,0.,3.230295,0.|O,0.,0.,-3.230295|O,-3.230295,0.,0 .|O,0.,-3.230295,0.|Ti,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G| HF=-738.0860338|RMSD=8.866e-009|RMSF=2.159e-004|ZeroPoint=0.0458933|Th ermal=0.0608617|Dipole=0.,0.,0.|DipoleDeriv=0.2521371,0.,0.,0.,0.25213 71,0.,0.,0.,3.3306324,0.2521371,0.,0.,0.,3.3306324,0.,0.,0.,0.2521371, 0.2521371,0.,0.,0.,3.3306324,0.,0.,0.,0.2521371,3.3306324,0.,0.,0.,0.2 521371,0.,0.,0.,0.2521371,0.2521371,0.,0.,0.,0.2521371,0.,0.,0.,3.3306 324,3.3306324,0.,0.,0.,0.2521371,0.,0.,0.,0.2521371,-0.2984733,0.,0.,0 .,-0.2984733,0.,0.,0.,-3.1106726,-3.1106726,0.,0.,0.,-0.2984733,0.,0., 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:11:18 2019.