Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 37160. 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 26-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54391 -0.17 0.52741 H -0.64909 -1.24706 0.60258 H -0.21007 0.19721 1.49284 C 0.54391 0.17 -0.52741 H 0.21007 -0.19721 -1.49284 H 0.64909 1.24706 -0.60258 C -1.87031 0.45405 0.16922 H -1.89039 1.53079 0.16605 C 1.87031 -0.45405 -0.16922 H 1.89039 -1.53079 -0.16605 C 2.95636 0.21886 0.14664 H 2.97511 1.29332 0.15406 H 3.87311 -0.27464 0.40776 C -2.95636 -0.21886 -0.14664 H -2.97511 -1.29332 -0.15406 H -3.87311 0.27464 -0.40776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,7) 1.509 estimate D2E/DX2 ! ! R5 R(4,5) 1.0855 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,9) 1.509 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7016 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4128 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9882 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3373 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9704 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3434 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3373 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4128 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.3434 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7016 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.9704 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9882 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5032 estimate D2E/DX2 ! ! A14 A(1,7,14) 124.8115 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6774 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.5032 estimate D2E/DX2 ! ! A17 A(4,9,11) 124.8115 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6774 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8206 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8773 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3018 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8206 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8773 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3018 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8427 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.2089 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8427 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.9484 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.9484 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.2089 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 174.2433 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -6.7851 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.7912 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -125.2372 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.3002 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 114.6714 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 64.3002 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -114.6714 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -55.7912 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 125.2372 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -174.2433 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 6.7851 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 1.1068 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -179.1074 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9616 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.1758 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -1.1068 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 179.1074 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9616 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.1758 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543908 -0.170003 0.527407 2 1 0 -0.649087 -1.247057 0.602576 3 1 0 -0.210070 0.197207 1.492845 4 6 0 0.543908 0.170003 -0.527407 5 1 0 0.210070 -0.197207 -1.492845 6 1 0 0.649087 1.247057 -0.602576 7 6 0 -1.870314 0.454047 0.169222 8 1 0 -1.890387 1.530787 0.166048 9 6 0 1.870314 -0.454047 -0.169222 10 1 0 1.890387 -1.530787 -0.166048 11 6 0 2.956358 0.218860 0.146641 12 1 0 2.975109 1.293323 0.154057 13 1 0 3.873107 -0.274641 0.407760 14 6 0 -2.956358 -0.218860 -0.146641 15 1 0 -2.975109 -1.293323 -0.154057 16 1 0 -3.873107 0.274641 -0.407760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084784 0.000000 3 H 1.085523 1.752487 0.000000 4 C 1.552927 2.169829 2.156534 0.000000 5 H 2.156534 2.496222 3.040793 1.085523 0.000000 6 H 2.169829 3.059125 2.496222 1.084784 1.752487 7 C 1.509003 2.138445 2.138774 2.528723 2.741276 8 H 2.199154 3.073728 2.522359 2.873744 3.185877 9 C 2.528723 2.751712 2.741276 1.509003 2.138774 10 H 2.873744 2.668373 3.185877 2.199154 2.522359 11 C 3.542323 3.918675 3.440784 2.505323 3.225387 12 H 3.829385 4.448538 3.624801 2.763509 3.546746 13 H 4.419874 4.629663 4.251162 3.486519 4.127485 14 C 2.505323 2.634770 3.225387 3.542323 3.440784 15 H 2.763509 2.446429 3.546746 3.829385 3.624801 16 H 3.486519 3.705489 4.127485 4.419874 4.251162 6 7 8 9 10 6 H 0.000000 7 C 2.751712 0.000000 8 H 2.668373 1.076932 0.000000 9 C 2.138445 3.864127 4.265542 0.000000 10 H 3.073728 4.265542 4.876247 1.076932 0.000000 11 C 2.634770 4.832451 5.021202 1.316079 2.072518 12 H 2.446429 4.917594 4.871302 2.092459 3.042152 13 H 3.705489 5.794374 6.044490 2.091955 2.416265 14 C 3.918675 1.316079 2.072518 4.832451 5.021202 15 H 4.448538 2.092459 3.042152 4.917594 4.871302 16 H 4.629663 2.091955 2.416265 5.794374 6.044490 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073385 1.824631 0.000000 14 C 5.936145 6.128573 6.852157 0.000000 15 H 6.128573 6.495441 6.946323 1.074653 0.000000 16 H 6.852157 6.946323 7.808368 1.073385 1.824631 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543908 -0.170003 0.527407 2 1 0 -0.649087 -1.247057 0.602576 3 1 0 -0.210070 0.197207 1.492845 4 6 0 0.543908 0.170003 -0.527407 5 1 0 0.210070 -0.197207 -1.492845 6 1 0 0.649087 1.247057 -0.602576 7 6 0 -1.870314 0.454047 0.169222 8 1 0 -1.890387 1.530787 0.166048 9 6 0 1.870314 -0.454047 -0.169222 10 1 0 1.890387 -1.530787 -0.166048 11 6 0 2.956358 0.218860 0.146641 12 1 0 2.975109 1.293323 0.154057 13 1 0 3.873107 -0.274641 0.407760 14 6 0 -2.956358 -0.218860 -0.146641 15 1 0 -2.975109 -1.293323 -0.154057 16 1 0 -3.873107 0.274641 -0.407760 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046147 1.3637871 1.3465741 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0908488850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548997 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81014 -0.77125 -0.71180 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47880 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35148 -0.34131 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02334 0.03339 0.11079 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16314 0.19169 0.19230 Alpha virt. eigenvalues -- 0.19682 0.20896 0.24096 0.29674 0.31576 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48660 0.50988 0.53036 Alpha virt. eigenvalues -- 0.53212 0.54911 0.58119 0.60407 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69648 0.70105 Alpha virt. eigenvalues -- 0.75210 0.76901 0.79562 0.84320 0.85743 Alpha virt. eigenvalues -- 0.87447 0.88794 0.90952 0.91333 0.94482 Alpha virt. eigenvalues -- 0.94563 0.96767 0.97903 1.00198 1.11376 Alpha virt. eigenvalues -- 1.18437 1.19734 1.31232 1.32493 1.34813 Alpha virt. eigenvalues -- 1.37444 1.47142 1.49155 1.60023 1.61908 Alpha virt. eigenvalues -- 1.68261 1.71873 1.75973 1.84545 1.91051 Alpha virt. eigenvalues -- 1.92669 1.95273 2.00606 2.00713 2.02932 Alpha virt. eigenvalues -- 2.10835 2.14552 2.21388 2.25212 2.26407 Alpha virt. eigenvalues -- 2.37030 2.38045 2.43411 2.47890 2.51593 Alpha virt. eigenvalues -- 2.61155 2.64061 2.79181 2.80641 2.87307 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14382 4.19005 4.33365 Alpha virt. eigenvalues -- 4.40023 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051663 0.369323 0.364672 0.355112 -0.043133 -0.038291 2 H 0.369323 0.594827 -0.035801 -0.038291 -0.004713 0.005533 3 H 0.364672 -0.035801 0.592142 -0.043133 0.006385 -0.004713 4 C 0.355112 -0.038291 -0.043133 5.051663 0.364672 0.369323 5 H -0.043133 -0.004713 0.006385 0.364672 0.592142 -0.035801 6 H -0.038291 0.005533 -0.004713 0.369323 -0.035801 0.594827 7 C 0.389186 -0.037303 -0.031319 -0.043165 0.000364 -0.002157 8 H -0.057372 0.005545 -0.002380 -0.001889 -0.000183 0.003951 9 C -0.043165 -0.002157 0.000364 0.389186 -0.031319 -0.037303 10 H -0.001889 0.003951 -0.000183 -0.057372 -0.002380 0.005545 11 C -0.002431 0.000078 0.002029 -0.032579 0.001488 -0.007212 12 H 0.000233 0.000025 0.000100 -0.013610 0.000174 0.007233 13 H -0.000113 0.000005 -0.000066 0.005339 -0.000224 0.000047 14 C -0.032579 -0.007212 0.001488 -0.002431 0.002029 0.000078 15 H -0.013610 0.007233 0.000174 0.000233 0.000100 0.000025 16 H 0.005339 0.000047 -0.000224 -0.000113 -0.000066 0.000005 7 8 9 10 11 12 1 C 0.389186 -0.057372 -0.043165 -0.001889 -0.002431 0.000233 2 H -0.037303 0.005545 -0.002157 0.003951 0.000078 0.000025 3 H -0.031319 -0.002380 0.000364 -0.000183 0.002029 0.000100 4 C -0.043165 -0.001889 0.389186 -0.057372 -0.032579 -0.013610 5 H 0.000364 -0.000183 -0.031319 -0.002380 0.001488 0.000174 6 H -0.002157 0.003951 -0.037303 0.005545 -0.007212 0.007233 7 C 4.758262 0.368943 0.004242 0.000007 -0.000024 -0.000013 8 H 0.368943 0.610587 0.000007 0.000006 0.000001 0.000000 9 C 0.004242 0.000007 4.758262 0.368943 0.696129 -0.035493 10 H 0.000007 0.000006 0.368943 0.610587 -0.049106 0.006653 11 C -0.000024 0.000001 0.696129 -0.049106 4.993735 0.370521 12 H -0.000013 0.000000 -0.035493 0.006653 0.370521 0.575966 13 H 0.000002 0.000000 -0.024935 -0.008987 0.366699 -0.045757 14 C 0.696129 -0.049106 -0.000024 0.000001 -0.000002 0.000000 15 H -0.035493 0.006653 -0.000013 0.000000 0.000000 0.000000 16 H -0.024935 -0.008987 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000113 -0.032579 -0.013610 0.005339 2 H 0.000005 -0.007212 0.007233 0.000047 3 H -0.000066 0.001488 0.000174 -0.000224 4 C 0.005339 -0.002431 0.000233 -0.000113 5 H -0.000224 0.002029 0.000100 -0.000066 6 H 0.000047 0.000078 0.000025 0.000005 7 C 0.000002 0.696129 -0.035493 -0.024935 8 H 0.000000 -0.049106 0.006653 -0.008987 9 C -0.024935 -0.000024 -0.000013 0.000002 10 H -0.008987 0.000001 0.000000 0.000000 11 C 0.366699 -0.000002 0.000000 0.000000 12 H -0.045757 0.000000 0.000000 0.000000 13 H 0.570553 0.000000 0.000000 0.000000 14 C 0.000000 4.993735 0.370521 0.366699 15 H 0.000000 0.370521 0.575966 -0.045757 16 H 0.000000 0.366699 -0.045757 0.570553 Mulliken charges: 1 1 C -0.302946 2 H 0.138908 3 H 0.150464 4 C -0.302946 5 H 0.150464 6 H 0.138908 7 C -0.042727 8 H 0.124224 9 C -0.042727 10 H 0.124224 11 C -0.339326 12 H 0.133967 13 H 0.137436 14 C -0.339326 15 H 0.133967 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013574 4 C -0.013574 7 C 0.081496 9 C 0.081496 11 C -0.067923 14 C -0.067923 Electronic spatial extent (au): = 908.2296 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= -38.4318 YY= -35.6270 ZZ= -40.3327 XY= -0.1203 XZ= 1.2049 YZ= 0.2616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3013 YY= 2.5035 ZZ= -2.2022 XY= -0.1203 XZ= 1.2049 YZ= 0.2616 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= -1014.9473 YYYY= -98.7752 ZZZZ= -86.3398 XXXY= -6.2996 XXXZ= 27.8038 YYYX= 0.9381 YYYZ= 0.2328 ZZZX= -0.1027 ZZZY= 1.1427 XXYY= -182.6456 XXZZ= -209.6719 YYZZ= -33.1644 XXYZ= -1.1576 YYXZ= 0.2543 ZZXY= -0.1617 N-N= 2.130908488850D+02 E-N=-9.683821447765D+02 KE= 2.325010918885D+02 Symmetry AG KE= 1.178145488468D+02 Symmetry AU KE= 1.146865430417D+02 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 6 -0.003593764 0.008554444 -0.012509237 2 1 -0.001009112 -0.008090654 0.001356237 3 1 0.002822113 0.002122230 0.007773364 4 6 0.003593764 -0.008554444 0.012509237 5 1 -0.002822113 -0.002122230 -0.007773364 6 1 0.001009112 0.008090654 -0.001356237 7 6 0.019110305 -0.001580197 0.007192919 8 1 -0.000405737 0.010237492 -0.000321023 9 6 -0.019110305 0.001580197 -0.007192919 10 1 0.000405737 -0.010237492 0.000321023 11 6 0.010426137 0.004797435 0.002945464 12 1 0.000133103 0.010013414 -0.000007905 13 1 0.008646147 -0.004432598 0.002535993 14 6 -0.010426137 -0.004797435 -0.002945464 15 1 -0.000133103 -0.010013414 0.000007905 16 1 -0.008646147 0.004432598 -0.002535993 ------------------------------------------------------------------- Cartesian Forces: Max 0.019110305 RMS 0.007216341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022468526 RMS 0.005341515 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00647 0.00647 0.01715 0.01715 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27404 0.31451 0.31451 Eigenvalues --- 0.35335 0.35335 0.35422 0.35422 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62919 0.62919 RFO step: Lambda=-4.27475372D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02362176 RMS(Int)= 0.00008805 Iteration 2 RMS(Cart)= 0.00009081 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001685 ClnCor: largest displacement from symmetrization is 7.68D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 0.00822 0.00000 0.02294 0.02294 2.07289 R2 2.05134 0.00850 0.00000 0.02377 0.02377 2.07511 R3 2.93461 0.00006 0.00000 0.00023 0.00023 2.93483 R4 2.85160 -0.00060 0.00000 -0.00189 -0.00189 2.84971 R5 2.05134 0.00850 0.00000 0.02377 0.02377 2.07511 R6 2.04994 0.00822 0.00000 0.02294 0.02294 2.07289 R7 2.85160 -0.00060 0.00000 -0.00189 -0.00189 2.84971 R8 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R9 2.48703 0.02247 0.00000 0.03547 0.03547 2.52250 R10 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R11 2.48703 0.02247 0.00000 0.03547 0.03547 2.52250 R12 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R13 2.02840 0.01004 0.00000 0.02696 0.02696 2.05537 R14 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.02840 0.01004 0.00000 0.02696 0.02696 2.05537 A1 1.87975 -0.00006 0.00000 -0.00947 -0.00949 1.87026 A2 1.90961 -0.00025 0.00000 0.00226 0.00224 1.91185 A3 1.91966 -0.00122 0.00000 -0.00459 -0.00465 1.91500 A4 1.89084 -0.00105 0.00000 -0.00472 -0.00473 1.88611 A5 1.91934 -0.00057 0.00000 -0.00065 -0.00066 1.91869 A6 1.94331 0.00305 0.00000 0.01633 0.01629 1.95960 A7 1.89084 -0.00105 0.00000 -0.00472 -0.00473 1.88611 A8 1.90961 -0.00025 0.00000 0.00226 0.00224 1.91185 A9 1.94331 0.00305 0.00000 0.01633 0.01629 1.95960 A10 1.87975 -0.00006 0.00000 -0.00947 -0.00949 1.87026 A11 1.91934 -0.00057 0.00000 -0.00065 -0.00066 1.91869 A12 1.91966 -0.00122 0.00000 -0.00459 -0.00465 1.91500 A13 2.01591 -0.00051 0.00000 -0.00180 -0.00180 2.01411 A14 2.17837 0.00159 0.00000 0.00707 0.00707 2.18544 A15 2.08877 -0.00108 0.00000 -0.00532 -0.00532 2.08345 A16 2.01591 -0.00051 0.00000 -0.00180 -0.00180 2.01411 A17 2.17837 0.00159 0.00000 0.00707 0.00707 2.18544 A18 2.08877 -0.00108 0.00000 -0.00532 -0.00532 2.08345 A19 2.12617 -0.00022 0.00000 -0.00136 -0.00136 2.12481 A20 2.12716 0.00032 0.00000 0.00196 0.00196 2.12912 A21 2.02985 -0.00010 0.00000 -0.00060 -0.00060 2.02925 A22 2.12617 -0.00022 0.00000 -0.00136 -0.00136 2.12481 A23 2.12716 0.00032 0.00000 0.00196 0.00196 2.12912 A24 2.02985 -0.00010 0.00000 -0.00060 -0.00060 2.02925 D1 1.09681 0.00081 0.00000 0.01275 0.01276 1.10957 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01594 0.00030 0.00000 0.00648 0.00652 -1.00942 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09681 -0.00081 0.00000 -0.01275 -0.01276 -1.10957 D6 1.02884 -0.00050 0.00000 -0.00626 -0.00624 1.02260 D7 -1.02884 0.00050 0.00000 0.00626 0.00624 -1.02260 D8 1.01594 -0.00030 0.00000 -0.00648 -0.00652 1.00942 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04112 -0.00053 0.00000 0.00405 0.00406 3.04518 D11 -0.11842 -0.00060 0.00000 0.00105 0.00107 -0.11736 D12 0.97374 0.00063 0.00000 0.01886 0.01887 0.99261 D13 -2.18580 0.00057 0.00000 0.01587 0.01587 -2.16993 D14 -1.12225 0.00035 0.00000 0.01465 0.01463 -1.10762 D15 2.00139 0.00029 0.00000 0.01165 0.01164 2.01303 D16 1.12225 -0.00035 0.00000 -0.01465 -0.01463 1.10762 D17 -2.00139 -0.00029 0.00000 -0.01165 -0.01164 -2.01303 D18 -0.97374 -0.00063 0.00000 -0.01886 -0.01887 -0.99261 D19 2.18580 -0.00057 0.00000 -0.01587 -0.01587 2.16993 D20 -3.04112 0.00053 0.00000 -0.00405 -0.00406 -3.04518 D21 0.11842 0.00060 0.00000 -0.00105 -0.00107 0.11736 D22 0.01932 0.00008 0.00000 0.00303 0.00303 0.02235 D23 -3.12601 0.00009 0.00000 0.00319 0.00319 -3.12283 D24 -3.14092 0.00002 0.00000 -0.00004 -0.00004 -3.14096 D25 -0.00307 0.00003 0.00000 0.00012 0.00012 -0.00295 D26 -0.01932 -0.00008 0.00000 -0.00303 -0.00303 -0.02235 D27 3.12601 -0.00009 0.00000 -0.00319 -0.00319 3.12283 D28 3.14092 -0.00002 0.00000 0.00004 0.00004 3.14096 D29 0.00307 -0.00003 0.00000 -0.00012 -0.00012 0.00295 Item Value Threshold Converged? Maximum Force 0.022469 0.000450 NO RMS Force 0.005342 0.000300 NO Maximum Displacement 0.078078 0.001800 NO RMS Displacement 0.023587 0.001200 NO Predicted change in Energy=-2.164484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551288 -0.169225 0.520031 2 1 0 -0.660918 -1.257911 0.597408 3 1 0 -0.216743 0.193214 1.501122 4 6 0 0.551288 0.169225 -0.520031 5 1 0 0.216743 -0.193214 -1.501122 6 1 0 0.660918 1.257911 -0.597408 7 6 0 -1.879407 0.452214 0.167920 8 1 0 -1.898133 1.543687 0.159490 9 6 0 1.879407 -0.452214 -0.167920 10 1 0 1.898133 -1.543687 -0.159490 11 6 0 2.986780 0.224051 0.145465 12 1 0 3.011580 1.312709 0.148826 13 1 0 3.914424 -0.279376 0.408199 14 6 0 -2.986780 -0.224051 -0.145465 15 1 0 -3.011580 -1.312709 -0.148826 16 1 0 -3.914424 0.279376 -0.408199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096924 0.000000 3 H 1.098099 1.766283 0.000000 4 C 1.553046 2.180558 2.162291 0.000000 5 H 2.162291 2.511512 3.057891 1.098099 0.000000 6 H 2.180558 3.082888 2.511512 1.096924 1.766283 7 C 1.508001 2.143293 2.146848 2.541975 2.756106 8 H 2.208630 3.093772 2.539848 2.889733 3.201118 9 C 2.541975 2.772747 2.756106 1.508001 2.146848 10 H 2.889733 2.683897 3.201118 2.208630 2.539848 11 C 3.579511 3.963100 3.478695 2.525374 3.249379 12 H 3.876590 4.505169 3.674784 2.794272 3.577883 13 H 4.468471 4.682637 4.299345 3.517604 4.162424 14 C 2.525374 2.651484 3.249379 3.579511 3.478695 15 H 2.794272 2.466877 3.577883 3.876590 3.674784 16 H 3.517604 3.736282 4.162424 4.468471 4.299345 6 7 8 9 10 6 H 0.000000 7 C 2.772747 0.000000 8 H 2.683897 1.091665 0.000000 9 C 2.143293 3.880652 4.284930 0.000000 10 H 3.093772 4.284930 4.903597 1.091665 0.000000 11 C 2.651484 4.871585 5.060041 1.334849 2.098343 12 H 2.466877 4.966142 4.915155 2.120636 3.081204 13 H 3.736282 5.844779 6.096822 2.122047 2.446667 14 C 3.963100 1.334849 2.098343 4.871585 5.060041 15 H 4.505169 2.120636 3.081204 4.966142 4.915155 16 H 4.682637 2.122047 2.446667 5.844779 6.096822 11 12 13 14 15 11 C 0.000000 12 H 1.088946 0.000000 13 H 1.087654 1.848549 0.000000 14 C 5.997405 6.199078 6.923600 0.000000 15 H 6.199078 6.577223 7.024784 1.088946 0.000000 16 H 6.923600 7.024784 7.891108 1.087654 1.848549 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551288 -0.169225 0.520031 2 1 0 -0.660918 -1.257911 0.597408 3 1 0 -0.216743 0.193214 1.501122 4 6 0 0.551288 0.169225 -0.520031 5 1 0 0.216743 -0.193214 -1.501122 6 1 0 0.660918 1.257911 -0.597408 7 6 0 -1.879407 0.452214 0.167920 8 1 0 -1.898133 1.543687 0.159490 9 6 0 1.879407 -0.452214 -0.167920 10 1 0 1.898133 -1.543687 -0.159490 11 6 0 2.986780 0.224051 0.145465 12 1 0 3.011580 1.312709 0.148826 13 1 0 3.914424 -0.279376 0.408199 14 6 0 -2.986780 -0.224051 -0.145465 15 1 0 -3.011580 -1.312709 -0.148826 16 1 0 -3.914424 0.279376 -0.408199 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8652426 1.3407751 1.3226719 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4175834637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000091 -0.000327 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618051 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 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 6 -0.001030427 0.001727622 -0.002979301 2 1 0.000187326 -0.000447786 0.000372765 3 1 -0.000044363 -0.000275479 0.000765064 4 6 0.001030427 -0.001727622 0.002979301 5 1 0.000044363 0.000275479 -0.000765064 6 1 -0.000187326 0.000447786 -0.000372765 7 6 0.000944125 -0.001794144 0.000343198 8 1 -0.000673797 0.000005294 -0.000384100 9 6 -0.000944125 0.001794144 -0.000343198 10 1 0.000673797 -0.000005294 0.000384100 11 6 -0.000548678 -0.000958150 -0.000247984 12 1 -0.000349897 -0.000287158 -0.000041717 13 1 -0.000528946 -0.000039948 -0.000315747 14 6 0.000548678 0.000958150 0.000247984 15 1 0.000349897 0.000287158 0.000041717 16 1 0.000528946 0.000039948 0.000315747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979301 RMS 0.000927775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977472 RMS 0.000582149 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3717D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00647 0.01713 0.01713 Eigenvalues --- 0.03199 0.03199 0.03199 0.03201 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09241 0.09252 Eigenvalues --- 0.12787 0.12803 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21832 0.21955 Eigenvalues --- 0.22001 0.22005 0.27307 0.30849 0.31451 Eigenvalues --- 0.34861 0.35335 0.35391 0.35422 0.36368 Eigenvalues --- 0.36369 0.36648 0.36699 0.36806 0.37718 Eigenvalues --- 0.62919 0.67146 RFO step: Lambda=-9.99759500D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01771. Iteration 1 RMS(Cart)= 0.00904088 RMS(Int)= 0.00003527 Iteration 2 RMS(Cart)= 0.00004847 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00045 -0.00041 0.00213 0.00172 2.07461 R2 2.07511 0.00058 -0.00042 0.00252 0.00209 2.07720 R3 2.93483 -0.00154 0.00000 -0.00551 -0.00551 2.92932 R4 2.84971 -0.00183 0.00003 -0.00580 -0.00577 2.84394 R5 2.07511 0.00058 -0.00042 0.00252 0.00209 2.07720 R6 2.07289 0.00045 -0.00041 0.00213 0.00172 2.07461 R7 2.84971 -0.00183 0.00003 -0.00580 -0.00577 2.84394 R8 2.06295 0.00002 -0.00049 0.00111 0.00062 2.06357 R9 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R10 2.06295 0.00002 -0.00049 0.00111 0.00062 2.06357 R11 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R12 2.05781 -0.00030 -0.00048 0.00024 -0.00024 2.05757 R13 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R14 2.05781 -0.00030 -0.00048 0.00024 -0.00024 2.05757 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 1.87026 -0.00024 0.00017 -0.00540 -0.00523 1.86503 A2 1.91185 -0.00009 -0.00004 0.00034 0.00029 1.91215 A3 1.91500 0.00003 0.00008 0.00120 0.00128 1.91628 A4 1.88611 0.00012 0.00008 0.00114 0.00122 1.88733 A5 1.91869 -0.00021 0.00001 -0.00113 -0.00112 1.91757 A6 1.95960 0.00037 -0.00029 0.00343 0.00313 1.96274 A7 1.88611 0.00012 0.00008 0.00114 0.00122 1.88733 A8 1.91185 -0.00009 -0.00004 0.00034 0.00029 1.91215 A9 1.95960 0.00037 -0.00029 0.00343 0.00313 1.96274 A10 1.87026 -0.00024 0.00017 -0.00540 -0.00523 1.86503 A11 1.91869 -0.00021 0.00001 -0.00113 -0.00112 1.91757 A12 1.91500 0.00003 0.00008 0.00120 0.00128 1.91628 A13 2.01411 0.00077 0.00003 0.00470 0.00473 2.01884 A14 2.18544 0.00000 -0.00013 0.00029 0.00016 2.18561 A15 2.08345 -0.00077 0.00009 -0.00493 -0.00484 2.07861 A16 2.01411 0.00077 0.00003 0.00470 0.00473 2.01884 A17 2.18544 0.00000 -0.00013 0.00029 0.00016 2.18561 A18 2.08345 -0.00077 0.00009 -0.00493 -0.00484 2.07861 A19 2.12481 -0.00026 0.00002 -0.00162 -0.00160 2.12321 A20 2.12912 -0.00019 -0.00003 -0.00110 -0.00114 2.12798 A21 2.02925 0.00045 0.00001 0.00272 0.00273 2.03198 A22 2.12481 -0.00026 0.00002 -0.00162 -0.00160 2.12321 A23 2.12912 -0.00019 -0.00003 -0.00110 -0.00114 2.12798 A24 2.02925 0.00045 0.00001 0.00272 0.00273 2.03198 D1 1.10957 0.00027 -0.00023 0.00561 0.00539 1.11496 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00942 0.00022 -0.00012 0.00408 0.00397 -1.00545 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10957 -0.00027 0.00023 -0.00561 -0.00539 -1.11496 D6 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D7 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D8 1.00942 -0.00022 0.00012 -0.00408 -0.00397 1.00545 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04518 -0.00010 -0.00007 0.01112 0.01105 3.05623 D11 -0.11736 -0.00005 -0.00002 0.01439 0.01438 -0.10298 D12 0.99261 0.00030 -0.00033 0.01766 0.01732 1.00993 D13 -2.16993 0.00035 -0.00028 0.02093 0.02065 -2.14928 D14 -1.10762 0.00005 -0.00026 0.01473 0.01447 -1.09315 D15 2.01303 0.00010 -0.00021 0.01800 0.01780 2.03083 D16 1.10762 -0.00005 0.00026 -0.01473 -0.01447 1.09315 D17 -2.01303 -0.00010 0.00021 -0.01800 -0.01780 -2.03083 D18 -0.99261 -0.00030 0.00033 -0.01766 -0.01732 -1.00993 D19 2.16993 -0.00035 0.00028 -0.02093 -0.02065 2.14928 D20 -3.04518 0.00010 0.00007 -0.01112 -0.01105 -3.05623 D21 0.11736 0.00005 0.00002 -0.01439 -0.01438 0.10298 D22 0.02235 -0.00008 -0.00005 -0.00313 -0.00318 0.01916 D23 -3.12283 -0.00018 -0.00006 -0.00597 -0.00602 -3.12885 D24 -3.14096 -0.00001 0.00000 0.00036 0.00036 -3.14060 D25 -0.00295 -0.00010 0.00000 -0.00247 -0.00248 -0.00543 D26 -0.02235 0.00008 0.00005 0.00313 0.00318 -0.01916 D27 3.12283 0.00018 0.00006 0.00597 0.00602 3.12885 D28 3.14096 0.00001 0.00000 -0.00036 -0.00036 3.14060 D29 0.00295 0.00010 0.00000 0.00247 0.00248 0.00543 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025977 0.001800 NO RMS Displacement 0.009042 0.001200 NO Predicted change in Energy=-5.155061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554004 -0.171711 0.514120 2 1 0 -0.662758 -1.261717 0.586920 3 1 0 -0.226075 0.182590 1.501637 4 6 0 0.554004 0.171711 -0.514120 5 1 0 0.226075 -0.182590 -1.501637 6 1 0 0.662758 1.261717 -0.586920 7 6 0 -1.878294 0.450176 0.161435 8 1 0 -1.899047 1.541861 0.145743 9 6 0 1.878294 -0.450176 -0.161435 10 1 0 1.899047 -1.541861 -0.145743 11 6 0 2.988032 0.223965 0.142721 12 1 0 3.014352 1.312461 0.139264 13 1 0 3.915174 -0.281600 0.401315 14 6 0 -2.988032 -0.223965 -0.142721 15 1 0 -3.014352 -1.312461 -0.139264 16 1 0 -3.915174 0.281600 -0.401315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097834 0.000000 3 H 1.099208 1.764490 0.000000 4 C 1.550129 2.178879 2.161462 0.000000 5 H 2.161462 2.513287 3.058996 1.099208 0.000000 6 H 2.178879 3.082631 2.513287 1.097834 1.764490 7 C 1.504950 2.142229 2.144195 2.539684 2.755825 8 H 2.209336 3.095657 2.546546 2.886207 3.194329 9 C 2.539684 2.770484 2.755825 1.504950 2.144195 10 H 2.886207 2.679201 3.194329 2.209336 2.546546 11 C 3.583367 3.966463 3.489821 2.521638 3.240001 12 H 3.882841 4.510868 3.692294 2.789540 3.564018 13 H 4.471952 4.685354 4.310003 3.512972 4.152166 14 C 2.521638 2.648811 3.240001 3.583367 3.489821 15 H 2.789540 2.461690 3.564018 3.882841 3.692294 16 H 3.512972 3.733182 4.152166 4.471952 4.310003 6 7 8 9 10 6 H 0.000000 7 C 2.770484 0.000000 8 H 2.679201 1.091994 0.000000 9 C 2.142229 3.876447 4.281457 0.000000 10 H 3.095657 4.281457 4.901001 1.091994 0.000000 11 C 2.648811 4.871617 5.061659 1.333602 2.094575 12 H 2.461690 4.968100 4.918756 2.118475 3.077708 13 H 3.733182 5.844426 6.098810 2.119902 2.439733 14 C 3.966463 1.333602 2.094575 4.871617 5.061659 15 H 4.510868 2.118475 3.077708 4.968100 4.918756 16 H 4.685354 2.119902 2.439733 5.844426 6.098810 11 12 13 14 15 11 C 0.000000 12 H 1.088819 0.000000 13 H 1.087226 1.849643 0.000000 14 C 5.999621 6.202317 6.924850 0.000000 15 H 6.202317 6.581267 7.026609 1.088819 0.000000 16 H 6.924850 7.026609 7.891499 1.087226 1.849643 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554004 -0.171711 0.514120 2 1 0 -0.662758 -1.261717 0.586920 3 1 0 -0.226075 0.182590 1.501637 4 6 0 0.554004 0.171711 -0.514120 5 1 0 0.226075 -0.182590 -1.501637 6 1 0 0.662758 1.261717 -0.586920 7 6 0 -1.878294 0.450176 0.161435 8 1 0 -1.899047 1.541861 0.145743 9 6 0 1.878294 -0.450176 -0.161435 10 1 0 1.899047 -1.541861 -0.145743 11 6 0 2.988032 0.223965 0.142721 12 1 0 3.014352 1.312461 0.139264 13 1 0 3.915174 -0.281600 0.401315 14 6 0 -2.988032 -0.223965 -0.142721 15 1 0 -3.014352 -1.312461 -0.139264 16 1 0 -3.915174 0.281600 -0.401315 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0091571 1.3409131 1.3220371 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5665370473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 0.000189 -0.000082 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686387 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0103 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 6 -0.000115436 0.000553267 -0.000959424 2 1 0.000019363 0.000016657 0.000096489 3 1 -0.000050290 -0.000183259 0.000194554 4 6 0.000115436 -0.000553267 0.000959424 5 1 0.000050290 0.000183259 -0.000194554 6 1 -0.000019363 -0.000016657 -0.000096489 7 6 0.000283692 -0.000295075 0.000182386 8 1 -0.000114592 -0.000137342 -0.000187681 9 6 -0.000283692 0.000295075 -0.000182386 10 1 0.000114592 0.000137342 0.000187681 11 6 0.000275239 -0.000058436 -0.000123574 12 1 -0.000071474 -0.000194267 0.000052543 13 1 -0.000234766 0.000048909 -0.000098629 14 6 -0.000275239 0.000058436 0.000123574 15 1 0.000071474 0.000194267 -0.000052543 16 1 0.000234766 -0.000048909 0.000098629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959424 RMS 0.000273798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407913 RMS 0.000142249 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.83D-05 DEPred=-5.16D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 5.6705D-01 1.8208D-01 Trust test= 1.33D+00 RLast= 6.07D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00647 0.01703 0.01706 Eigenvalues --- 0.03146 0.03199 0.03199 0.03222 0.04058 Eigenvalues --- 0.04059 0.04994 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12876 0.15566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21279 0.21947 Eigenvalues --- 0.22000 0.22036 0.27164 0.31451 0.31842 Eigenvalues --- 0.35062 0.35335 0.35422 0.35483 0.36368 Eigenvalues --- 0.36434 0.36648 0.36713 0.36806 0.37347 Eigenvalues --- 0.62919 0.68155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.77298859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51226 -0.51226 Iteration 1 RMS(Cart)= 0.01163714 RMS(Int)= 0.00004803 Iteration 2 RMS(Cart)= 0.00006780 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 7.99D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00001 0.00088 -0.00040 0.00048 2.07508 R2 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R3 2.92932 -0.00041 -0.00282 -0.00027 -0.00310 2.92622 R4 2.84394 -0.00031 -0.00295 0.00056 -0.00239 2.84155 R5 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R6 2.07461 -0.00001 0.00088 -0.00040 0.00048 2.07508 R7 2.84394 -0.00031 -0.00295 0.00056 -0.00239 2.84155 R8 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R9 2.52014 -0.00017 -0.00121 0.00087 -0.00034 2.51980 R10 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R11 2.52014 -0.00017 -0.00121 0.00087 -0.00034 2.51980 R12 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R13 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R14 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 1.86503 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A2 1.91215 -0.00003 0.00015 0.00040 0.00054 1.91269 A3 1.91628 -0.00012 0.00065 -0.00108 -0.00043 1.91585 A4 1.88733 -0.00003 0.00063 -0.00013 0.00049 1.88782 A5 1.91757 -0.00011 -0.00057 -0.00012 -0.00070 1.91687 A6 1.96274 0.00033 0.00161 0.00213 0.00373 1.96646 A7 1.88733 -0.00003 0.00063 -0.00013 0.00049 1.88782 A8 1.91215 -0.00003 0.00015 0.00040 0.00054 1.91269 A9 1.96274 0.00033 0.00161 0.00213 0.00373 1.96646 A10 1.86503 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A11 1.91757 -0.00011 -0.00057 -0.00012 -0.00070 1.91687 A12 1.91628 -0.00012 0.00065 -0.00108 -0.00043 1.91585 A13 2.01884 0.00009 0.00242 -0.00066 0.00176 2.02060 A14 2.18561 0.00015 0.00008 0.00109 0.00117 2.18678 A15 2.07861 -0.00024 -0.00248 -0.00043 -0.00291 2.07571 A16 2.01884 0.00009 0.00242 -0.00066 0.00176 2.02060 A17 2.18561 0.00015 0.00008 0.00109 0.00117 2.18678 A18 2.07861 -0.00024 -0.00248 -0.00043 -0.00291 2.07571 A19 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A20 2.12798 -0.00007 -0.00058 -0.00020 -0.00078 2.12720 A21 2.03198 0.00009 0.00140 -0.00018 0.00122 2.03320 A22 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A23 2.12798 -0.00007 -0.00058 -0.00020 -0.00078 2.12720 A24 2.03198 0.00009 0.00140 -0.00018 0.00122 2.03320 D1 1.11496 0.00011 0.00276 0.00147 0.00423 1.11920 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00545 0.00006 0.00203 0.00036 0.00239 -1.00306 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11496 -0.00011 -0.00276 -0.00147 -0.00423 -1.11920 D6 1.02118 -0.00006 -0.00073 -0.00111 -0.00184 1.01934 D7 -1.02118 0.00006 0.00073 0.00111 0.00184 -1.01934 D8 1.00545 -0.00006 -0.00203 -0.00036 -0.00239 1.00306 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.05623 -0.00003 0.00566 0.01134 0.01699 3.07322 D11 -0.10298 -0.00002 0.00736 0.01157 0.01894 -0.08404 D12 1.00993 0.00018 0.00887 0.01369 0.02256 1.03249 D13 -2.14928 0.00019 0.01058 0.01393 0.02451 -2.12478 D14 -1.09315 0.00007 0.00741 0.01253 0.01995 -1.07320 D15 2.03083 0.00009 0.00912 0.01277 0.02189 2.05272 D16 1.09315 -0.00007 -0.00741 -0.01253 -0.01995 1.07320 D17 -2.03083 -0.00009 -0.00912 -0.01277 -0.02189 -2.05272 D18 -1.00993 -0.00018 -0.00887 -0.01369 -0.02256 -1.03249 D19 2.14928 -0.00019 -0.01058 -0.01393 -0.02451 2.12478 D20 -3.05623 0.00003 -0.00566 -0.01134 -0.01699 -3.07322 D21 0.10298 0.00002 -0.00736 -0.01157 -0.01894 0.08404 D22 0.01916 -0.00007 -0.00163 -0.00240 -0.00402 0.01514 D23 -3.12885 -0.00004 -0.00308 0.00009 -0.00299 -3.13184 D24 -3.14060 -0.00005 0.00018 -0.00215 -0.00197 3.14061 D25 -0.00543 -0.00002 -0.00127 0.00033 -0.00094 -0.00637 D26 -0.01916 0.00007 0.00163 0.00240 0.00402 -0.01514 D27 3.12885 0.00004 0.00308 -0.00009 0.00299 3.13184 D28 3.14060 0.00005 -0.00018 0.00215 0.00197 -3.14061 D29 0.00543 0.00002 0.00127 -0.00033 0.00094 0.00637 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031900 0.001800 NO RMS Displacement 0.011629 0.001200 NO Predicted change in Energy=-1.697014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557546 -0.175322 0.507799 2 1 0 -0.666168 -1.266059 0.573281 3 1 0 -0.236745 0.169206 1.501703 4 6 0 0.557546 0.175322 -0.507799 5 1 0 0.236745 -0.169206 -1.501703 6 1 0 0.666168 1.266059 -0.573281 7 6 0 -1.879924 0.447195 0.154451 8 1 0 -1.899126 1.538651 0.128863 9 6 0 1.879924 -0.447195 -0.154451 10 1 0 1.899126 -1.538651 -0.128863 11 6 0 2.993969 0.224558 0.138236 12 1 0 3.024002 1.312624 0.127141 13 1 0 3.919738 -0.283400 0.395223 14 6 0 -2.993969 -0.224558 -0.138236 15 1 0 -3.024002 -1.312624 -0.127141 16 1 0 -3.919738 0.283400 -0.395223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098087 0.000000 3 H 1.099753 1.762486 0.000000 4 C 1.548490 2.178024 2.160794 0.000000 5 H 2.160794 2.514736 3.059274 1.099753 0.000000 6 H 2.178024 3.082426 2.514736 1.098087 1.762486 7 C 1.503684 2.140996 2.142989 2.540423 2.757368 8 H 2.209329 3.095819 2.554130 2.880840 3.183938 9 C 2.540423 2.771771 2.757368 1.503684 2.142989 10 H 2.880840 2.673583 3.183938 2.209329 2.554130 11 C 3.593012 3.975903 3.507081 2.521100 3.232140 12 H 3.896969 4.523936 3.718776 2.789267 3.552147 13 H 4.480002 4.693384 4.324985 3.511440 4.144370 14 C 2.521100 2.647572 3.232140 3.593012 3.507081 15 H 2.789267 2.460110 3.552147 3.896969 3.718776 16 H 3.511440 3.731560 4.144370 4.480002 4.324985 6 7 8 9 10 6 H 0.000000 7 C 2.771771 0.000000 8 H 2.673583 1.091924 0.000000 9 C 2.140996 3.877088 4.278442 0.000000 10 H 3.095819 4.278442 4.895194 1.091924 0.000000 11 C 2.647572 4.879002 5.066488 1.333422 2.092588 12 H 2.460110 4.979779 4.928314 2.117822 3.075817 13 H 3.731560 5.850454 6.103277 2.118918 2.435815 14 C 3.975903 1.333422 2.092588 4.879002 5.066488 15 H 4.523936 2.117822 3.075817 4.979779 4.928314 16 H 4.693384 2.118918 2.435815 5.850454 6.103277 11 12 13 14 15 11 C 0.000000 12 H 1.088537 0.000000 13 H 1.086790 1.849730 0.000000 14 C 6.011118 6.216858 6.934506 0.000000 15 H 6.216858 6.598101 7.039012 1.088537 0.000000 16 H 6.934506 7.039012 7.899585 1.086790 1.849730 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557546 -0.175322 0.507799 2 1 0 -0.666168 -1.266059 0.573281 3 1 0 -0.236745 0.169206 1.501703 4 6 0 0.557546 0.175322 -0.507799 5 1 0 0.236745 -0.169206 -1.501703 6 1 0 0.666168 1.266059 -0.573281 7 6 0 -1.879924 0.447195 0.154451 8 1 0 -1.899126 1.538651 0.128863 9 6 0 1.879924 -0.447195 -0.154451 10 1 0 1.899126 -1.538651 -0.128863 11 6 0 2.993969 0.224558 0.138236 12 1 0 3.024002 1.312624 0.127141 13 1 0 3.919738 -0.283400 0.395223 14 6 0 -2.993969 -0.224558 -0.138236 15 1 0 -3.024002 -1.312624 -0.127141 16 1 0 -3.919738 0.283400 -0.395223 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767609 1.3373576 1.3176382 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5453857996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000102 -0.000181 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706242 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 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 6 0.000325579 -0.000225420 0.000255865 2 1 -0.000021574 0.000068774 -0.000079400 3 1 -0.000066955 0.000000618 -0.000047639 4 6 -0.000325579 0.000225420 -0.000255865 5 1 0.000066955 -0.000000618 0.000047639 6 1 0.000021574 -0.000068774 0.000079400 7 6 -0.000195560 0.000250253 -0.000147480 8 1 0.000115717 -0.000030866 -0.000018250 9 6 0.000195560 -0.000250253 0.000147480 10 1 -0.000115717 0.000030866 0.000018250 11 6 0.000030261 0.000150235 -0.000067304 12 1 0.000049469 -0.000003218 0.000032253 13 1 0.000037583 0.000000277 -0.000017048 14 6 -0.000030261 -0.000150235 0.000067304 15 1 -0.000049469 0.000003218 -0.000032253 16 1 -0.000037583 -0.000000277 0.000017048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325579 RMS 0.000130870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229829 RMS 0.000064036 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-05 DEPred=-1.70D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.6705D-01 2.2251D-01 Trust test= 1.17D+00 RLast= 7.42D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00647 0.01692 0.01703 Eigenvalues --- 0.03127 0.03199 0.03199 0.03224 0.04027 Eigenvalues --- 0.04030 0.05393 0.05420 0.09192 0.09334 Eigenvalues --- 0.12841 0.12904 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16897 0.21789 0.21943 Eigenvalues --- 0.22000 0.22040 0.27195 0.31451 0.33621 Eigenvalues --- 0.35278 0.35335 0.35422 0.35800 0.36368 Eigenvalues --- 0.36526 0.36648 0.36753 0.36806 0.37467 Eigenvalues --- 0.62919 0.69589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.97070243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35591 -0.47930 0.12338 Iteration 1 RMS(Cart)= 0.00600679 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R2 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07831 R3 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R4 2.84155 0.00023 -0.00014 0.00037 0.00023 2.84178 R5 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07831 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.84155 0.00023 -0.00014 0.00037 0.00023 2.84178 R8 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R9 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R10 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R11 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R12 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R13 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 1.86099 0.00002 -0.00079 0.00068 -0.00011 1.86089 A2 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A3 1.91585 -0.00001 -0.00031 0.00011 -0.00021 1.91564 A4 1.88782 0.00003 0.00002 0.00039 0.00041 1.88823 A5 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A6 1.96646 -0.00005 0.00094 -0.00077 0.00017 1.96663 A7 1.88782 0.00003 0.00002 0.00039 0.00041 1.88823 A8 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A9 1.96646 -0.00005 0.00094 -0.00077 0.00017 1.96663 A10 1.86099 0.00002 -0.00079 0.00068 -0.00011 1.86089 A11 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A12 1.91585 -0.00001 -0.00031 0.00011 -0.00021 1.91564 A13 2.02060 -0.00011 0.00004 -0.00036 -0.00031 2.02029 A14 2.18678 0.00000 0.00040 -0.00028 0.00011 2.18689 A15 2.07571 0.00011 -0.00044 0.00066 0.00023 2.07593 A16 2.02060 -0.00011 0.00004 -0.00036 -0.00031 2.02029 A17 2.18678 0.00000 0.00040 -0.00028 0.00011 2.18689 A18 2.07571 0.00011 -0.00044 0.00066 0.00023 2.07593 A19 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A20 2.12720 -0.00002 -0.00014 -0.00017 -0.00031 2.12689 A21 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00014 -0.00017 -0.00031 2.12689 A24 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 1.11920 -0.00005 0.00084 -0.00109 -0.00025 1.11894 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00306 -0.00002 0.00036 -0.00030 0.00006 -1.00300 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11920 0.00005 -0.00084 0.00109 0.00025 -1.11894 D6 1.01934 0.00003 -0.00048 0.00079 0.00031 1.01965 D7 -1.01934 -0.00003 0.00048 -0.00079 -0.00031 -1.01965 D8 1.00306 0.00002 -0.00036 0.00030 -0.00006 1.00300 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.07322 0.00003 0.00468 0.00457 0.00926 3.08248 D11 -0.08404 0.00006 0.00497 0.00652 0.01149 -0.07255 D12 1.03249 0.00002 0.00589 0.00395 0.00984 1.04232 D13 -2.12478 0.00004 0.00618 0.00589 0.01207 -2.11271 D14 -1.07320 0.00002 0.00531 0.00428 0.00959 -1.06361 D15 2.05272 0.00005 0.00560 0.00622 0.01182 2.06454 D16 1.07320 -0.00002 -0.00531 -0.00428 -0.00959 1.06361 D17 -2.05272 -0.00005 -0.00560 -0.00622 -0.01182 -2.06454 D18 -1.03249 -0.00002 -0.00589 -0.00395 -0.00984 -1.04232 D19 2.12478 -0.00004 -0.00618 -0.00589 -0.01207 2.11271 D20 -3.07322 -0.00003 -0.00468 -0.00457 -0.00926 -3.08248 D21 0.08404 -0.00006 -0.00497 -0.00652 -0.01149 0.07255 D22 0.01514 -0.00003 -0.00104 -0.00112 -0.00216 0.01298 D23 -3.13184 -0.00003 -0.00032 -0.00232 -0.00265 -3.13448 D24 3.14061 0.00000 -0.00075 0.00087 0.00012 3.14074 D25 -0.00637 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D26 -0.01514 0.00003 0.00104 0.00112 0.00216 -0.01298 D27 3.13184 0.00003 0.00032 0.00232 0.00265 3.13448 D28 -3.14061 0.00000 0.00075 -0.00087 -0.00012 -3.14074 D29 0.00637 0.00001 0.00003 0.00033 0.00036 0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015859 0.001800 NO RMS Displacement 0.006005 0.001200 NO Predicted change in Energy=-2.405380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558959 -0.177684 0.505105 2 1 0 -0.667550 -1.268681 0.565760 3 1 0 -0.242005 0.162794 1.501677 4 6 0 0.558959 0.177684 -0.505105 5 1 0 0.242005 -0.162794 -1.501677 6 1 0 0.667550 1.268681 -0.565760 7 6 0 -1.880651 0.445804 0.150385 8 1 0 -1.897602 1.537165 0.120470 9 6 0 1.880651 -0.445804 -0.150385 10 1 0 1.897602 -1.537165 -0.120470 11 6 0 2.996903 0.225021 0.136271 12 1 0 3.029397 1.312937 0.120644 13 1 0 3.922382 -0.283970 0.392223 14 6 0 -2.996903 -0.225021 -0.136271 15 1 0 -3.029397 -1.312937 -0.120644 16 1 0 -3.922382 0.283970 -0.392223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098065 0.000000 3 H 1.099792 1.762428 0.000000 4 C 1.548080 2.177855 2.160773 0.000000 5 H 2.160773 2.514870 3.059478 1.099792 0.000000 6 H 2.177855 3.082376 2.514870 1.098065 1.762428 7 C 1.503806 2.140937 2.142720 2.540326 2.757783 8 H 2.209211 3.095817 2.556879 2.876495 3.177914 9 C 2.540326 2.771880 2.757783 1.503806 2.142720 10 H 2.876495 2.668895 3.177914 2.209211 2.556879 11 C 3.597551 3.980431 3.515499 2.521344 3.228427 12 H 3.904620 4.531037 3.732579 2.789878 3.546725 13 H 4.484023 4.697579 4.332736 3.511543 4.140859 14 C 2.521344 2.647255 3.228427 3.597551 3.515499 15 H 2.789878 2.459965 3.546725 3.904620 3.732579 16 H 3.511543 3.731272 4.140859 4.484023 4.332736 6 7 8 9 10 6 H 0.000000 7 C 2.771880 0.000000 8 H 2.668895 1.091902 0.000000 9 C 2.140937 3.877219 4.275596 0.000000 10 H 3.095817 4.275596 4.890105 1.091902 0.000000 11 C 2.647255 4.882569 5.067361 1.333491 2.092768 12 H 2.459965 4.986118 4.932098 2.118075 3.076065 13 H 3.731272 5.853738 6.104309 2.118792 2.435793 14 C 3.980431 1.333491 2.092768 4.882569 5.067361 15 H 4.531037 2.118075 3.076065 4.986118 4.932098 16 H 4.697579 2.118792 2.435793 5.853738 6.104309 11 12 13 14 15 11 C 0.000000 12 H 1.088513 0.000000 13 H 1.086781 1.849672 0.000000 14 C 6.016854 6.224758 6.939690 0.000000 15 H 6.224758 6.607753 7.046207 1.088513 0.000000 16 H 6.939690 7.046207 7.904318 1.086781 1.849672 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558959 -0.177684 0.505105 2 1 0 -0.667550 -1.268681 0.565760 3 1 0 -0.242005 0.162794 1.501677 4 6 0 0.558959 0.177684 -0.505105 5 1 0 0.242005 -0.162794 -1.501677 6 1 0 0.667550 1.268681 -0.565760 7 6 0 -1.880651 0.445804 0.150385 8 1 0 -1.897602 1.537165 0.120470 9 6 0 1.880651 -0.445804 -0.150385 10 1 0 1.897602 -1.537165 -0.120470 11 6 0 2.996903 0.225021 0.136271 12 1 0 3.029397 1.312937 0.120644 13 1 0 3.922382 -0.283970 0.392223 14 6 0 -2.996903 -0.225021 -0.136271 15 1 0 -3.029397 -1.312937 -0.120644 16 1 0 -3.922382 0.283970 -0.392223 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2495512 1.3356516 1.3154542 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5125442078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000084 -0.000105 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611709826 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0103 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 6 0.000177159 -0.000182114 0.000217578 2 1 -0.000015491 0.000051724 -0.000055542 3 1 -0.000033646 0.000017186 -0.000052365 4 6 -0.000177159 0.000182114 -0.000217578 5 1 0.000033646 -0.000017186 0.000052365 6 1 0.000015491 -0.000051724 0.000055542 7 6 -0.000224362 0.000127057 -0.000049026 8 1 0.000081198 -0.000015021 -0.000009660 9 6 0.000224362 -0.000127057 0.000049026 10 1 -0.000081198 0.000015021 0.000009660 11 6 -0.000030424 0.000043783 -0.000062629 12 1 0.000024577 0.000003597 0.000021903 13 1 0.000041413 0.000006254 0.000026633 14 6 0.000030424 -0.000043783 0.000062629 15 1 -0.000024577 -0.000003597 -0.000021903 16 1 -0.000041413 -0.000006254 -0.000026633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224362 RMS 0.000093136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191659 RMS 0.000045511 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.6705D-01 1.1266D-01 Trust test= 1.49D+00 RLast= 3.76D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00647 0.01703 0.01751 Eigenvalues --- 0.03142 0.03199 0.03199 0.03302 0.04026 Eigenvalues --- 0.04028 0.05316 0.05391 0.09195 0.09337 Eigenvalues --- 0.12843 0.12900 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16141 0.21749 0.21943 Eigenvalues --- 0.22000 0.22064 0.27534 0.31451 0.32373 Eigenvalues --- 0.35104 0.35335 0.35422 0.35448 0.36368 Eigenvalues --- 0.36416 0.36648 0.36706 0.36806 0.37780 Eigenvalues --- 0.62919 0.68559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.14664983D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47990 -0.42586 -0.16247 0.10843 Iteration 1 RMS(Cart)= 0.00292190 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R3 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R4 2.84178 0.00019 0.00061 0.00013 0.00073 2.84252 R5 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84178 0.00019 0.00061 0.00013 0.00073 2.84252 R8 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51993 0.00005 0.00030 -0.00028 0.00002 2.51996 R10 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51993 0.00005 0.00030 -0.00028 0.00002 2.51996 R12 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 1.86089 0.00002 0.00030 0.00025 0.00054 1.86143 A2 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A3 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A4 1.88823 0.00000 0.00009 0.00007 0.00016 1.88840 A5 1.91631 -0.00001 -0.00018 -0.00023 -0.00042 1.91589 A6 1.96663 -0.00001 -0.00006 -0.00010 -0.00016 1.96648 A7 1.88823 0.00000 0.00009 0.00007 0.00016 1.88840 A8 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A9 1.96663 -0.00001 -0.00006 -0.00010 -0.00016 1.96648 A10 1.86089 0.00002 0.00030 0.00025 0.00054 1.86143 A11 1.91631 -0.00001 -0.00018 -0.00023 -0.00042 1.91589 A12 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A13 2.02029 -0.00008 -0.00057 -0.00004 -0.00061 2.01968 A14 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A15 2.07593 0.00008 0.00048 0.00013 0.00061 2.07654 A16 2.02029 -0.00008 -0.00057 -0.00004 -0.00061 2.01968 A17 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A18 2.07593 0.00008 0.00048 0.00013 0.00061 2.07654 A19 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A20 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A21 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03288 A22 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03288 D1 1.11894 -0.00003 -0.00048 -0.00032 -0.00079 1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00300 -0.00002 -0.00027 -0.00001 -0.00028 -1.00328 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11894 0.00003 0.00048 0.00032 0.00079 -1.11815 D6 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D7 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D8 1.00300 0.00002 0.00027 0.00001 0.00028 1.00328 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08248 0.00003 0.00416 0.00144 0.00561 3.08809 D11 -0.07255 0.00002 0.00498 0.00055 0.00553 -0.06702 D12 1.04232 0.00001 0.00406 0.00124 0.00530 1.04763 D13 -2.11271 0.00000 0.00488 0.00035 0.00523 -2.10748 D14 -1.06361 0.00002 0.00411 0.00138 0.00549 -1.05812 D15 2.06454 0.00001 0.00493 0.00049 0.00541 2.06995 D16 1.06361 -0.00002 -0.00411 -0.00138 -0.00549 1.05812 D17 -2.06454 -0.00001 -0.00493 -0.00049 -0.00541 -2.06995 D18 -1.04232 -0.00001 -0.00406 -0.00124 -0.00530 -1.04763 D19 2.11271 0.00000 -0.00488 -0.00035 -0.00523 2.10748 D20 -3.08248 -0.00003 -0.00416 -0.00144 -0.00561 -3.08809 D21 0.07255 -0.00002 -0.00498 -0.00055 -0.00553 0.06702 D22 0.01298 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D23 -3.13448 0.00002 -0.00078 0.00098 0.00020 -3.13429 D24 3.14074 -0.00002 -0.00009 -0.00074 -0.00082 3.13992 D25 -0.00672 0.00001 0.00005 0.00006 0.00011 -0.00661 D26 -0.01298 0.00001 0.00091 -0.00018 0.00073 -0.01225 D27 3.13448 -0.00002 0.00078 -0.00098 -0.00020 3.13429 D28 -3.14074 0.00002 0.00009 0.00074 0.00082 -3.13992 D29 0.00672 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007710 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-7.155840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.548160 2.177930 2.160910 0.000000 5 H 2.160910 2.514775 3.059576 1.099715 0.000000 6 H 2.177930 3.082375 2.514775 1.097971 1.762648 7 C 1.504194 2.141066 2.142699 2.540582 2.758279 8 H 2.209126 3.095732 2.558142 2.873863 3.174483 9 C 2.540582 2.772204 2.758279 1.504194 2.142699 10 H 2.873863 2.666062 3.174483 2.209126 2.558142 11 C 3.599864 3.982734 3.519590 2.521705 3.226857 12 H 3.908453 4.534567 3.739206 2.790345 3.544359 13 H 4.485864 4.699580 4.336031 3.512004 4.139817 14 C 2.521705 2.647256 3.226857 3.599864 3.519590 15 H 2.790345 2.460051 3.544359 3.908453 3.739206 16 H 3.512004 3.731382 4.139817 4.485864 4.336031 6 7 8 9 10 6 H 0.000000 7 C 2.772204 0.000000 8 H 2.666062 1.091869 0.000000 9 C 2.141066 3.877824 4.274051 0.000000 10 H 3.095732 4.274051 4.886907 1.091869 0.000000 11 C 2.647256 4.884685 5.067484 1.333503 2.093121 12 H 2.460051 4.989550 4.933604 2.118202 3.076380 13 H 3.731382 5.855579 6.104372 2.118891 2.436455 14 C 3.982734 1.333503 2.093121 4.884685 5.067484 15 H 4.534567 2.118202 3.076380 4.989550 4.933604 16 H 4.699580 2.118891 2.436455 5.855579 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019903 6.228837 6.942416 0.000000 15 H 6.228837 6.612660 7.049929 1.088507 0.000000 16 H 6.942416 7.049929 7.906801 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792249 1.3346641 1.3142553 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827565790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000008 -0.000053 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710631 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 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 6 0.000012576 -0.000012888 0.000033626 2 1 -0.000002137 0.000005172 -0.000006147 3 1 0.000006924 -0.000000075 -0.000002565 4 6 -0.000012576 0.000012888 -0.000033626 5 1 -0.000006924 0.000000075 0.000002565 6 1 0.000002137 -0.000005172 0.000006147 7 6 -0.000019173 -0.000006156 -0.000029524 8 1 0.000008151 0.000003100 0.000010350 9 6 0.000019173 0.000006156 0.000029524 10 1 -0.000008151 -0.000003100 -0.000010350 11 6 -0.000013976 -0.000014937 0.000008735 12 1 0.000002821 0.000004299 -0.000004843 13 1 0.000008530 0.000006113 -0.000004403 14 6 0.000013976 0.000014937 -0.000008735 15 1 -0.000002821 -0.000004299 0.000004843 16 1 -0.000008530 -0.000006113 0.000004403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033626 RMS 0.000012438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014703 RMS 0.000006195 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.05D-07 DEPred=-7.16D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.90D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00647 0.01704 0.01767 Eigenvalues --- 0.03141 0.03199 0.03199 0.03347 0.04028 Eigenvalues --- 0.04033 0.04848 0.05391 0.09219 0.09336 Eigenvalues --- 0.12841 0.12925 0.14590 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21598 0.21944 Eigenvalues --- 0.22000 0.22052 0.27267 0.30130 0.31451 Eigenvalues --- 0.35058 0.35335 0.35414 0.35422 0.36368 Eigenvalues --- 0.36425 0.36648 0.36709 0.36806 0.37857 Eigenvalues --- 0.62919 0.68128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.04686375D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90143 0.19800 -0.13082 0.02759 0.00380 Iteration 1 RMS(Cart)= 0.00008133 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 7.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R2 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R3 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R4 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R5 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R6 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R12 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R13 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A3 1.91545 0.00000 0.00001 -0.00004 -0.00003 1.91542 A4 1.88840 0.00000 0.00000 -0.00002 -0.00002 1.88838 A5 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A6 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A7 1.88840 0.00000 0.00000 -0.00002 -0.00002 1.88838 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A12 1.91545 0.00000 0.00001 -0.00004 -0.00003 1.91542 A13 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A14 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A16 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A17 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A18 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A19 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A20 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A21 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D6 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D7 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D8 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08809 0.00000 -0.00021 0.00004 -0.00017 3.08792 D11 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D12 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D13 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D14 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D15 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D16 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D17 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D18 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D19 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D20 -3.08809 0.00000 0.00021 -0.00004 0.00017 -3.08792 D21 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D22 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D23 -3.13429 -0.00001 -0.00017 -0.00004 -0.00020 -3.13449 D24 3.13992 0.00001 0.00015 0.00009 0.00025 3.14017 D25 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D26 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D27 3.13429 0.00001 0.00017 0.00004 0.00020 3.13449 D28 -3.13992 -0.00001 -0.00015 -0.00009 -0.00025 -3.14017 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.494658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7471 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1971 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7726 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1971 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7726 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7471 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7192 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2996 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9769 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7192 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2996 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9769 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.659 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4752 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0653 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4837 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0653 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4509 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4509 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4837 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.9344 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -3.8401 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 60.0246 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -120.7499 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6258 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.5997 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6258 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.5997 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.0246 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 120.7499 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.9344 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 3.8401 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 0.7016 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.5813 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.904 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.3789 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -0.7016 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.5813 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.904 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.548160 2.177930 2.160910 0.000000 5 H 2.160910 2.514775 3.059576 1.099715 0.000000 6 H 2.177930 3.082375 2.514775 1.097971 1.762648 7 C 1.504194 2.141066 2.142699 2.540582 2.758279 8 H 2.209126 3.095732 2.558142 2.873863 3.174483 9 C 2.540582 2.772204 2.758279 1.504194 2.142699 10 H 2.873863 2.666062 3.174483 2.209126 2.558142 11 C 3.599864 3.982734 3.519590 2.521705 3.226857 12 H 3.908453 4.534567 3.739206 2.790345 3.544359 13 H 4.485864 4.699580 4.336031 3.512004 4.139817 14 C 2.521705 2.647256 3.226857 3.599864 3.519590 15 H 2.790345 2.460051 3.544359 3.908453 3.739206 16 H 3.512004 3.731382 4.139817 4.485864 4.336031 6 7 8 9 10 6 H 0.000000 7 C 2.772204 0.000000 8 H 2.666062 1.091869 0.000000 9 C 2.141066 3.877824 4.274051 0.000000 10 H 3.095732 4.274051 4.886907 1.091869 0.000000 11 C 2.647256 4.884685 5.067484 1.333503 2.093121 12 H 2.460051 4.989550 4.933604 2.118202 3.076380 13 H 3.731382 5.855579 6.104372 2.118891 2.436455 14 C 3.982734 1.333503 2.093121 4.884685 5.067484 15 H 4.534567 2.118202 3.076380 4.989550 4.933604 16 H 4.699580 2.118891 2.436455 5.855579 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019903 6.228837 6.942416 0.000000 15 H 6.228837 6.612660 7.049929 1.088507 0.000000 16 H 6.942416 7.049929 7.906801 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792249 1.3346641 1.3142553 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.367800 0.363115 0.351914 -0.043985 -0.038444 2 H 0.367800 0.597679 -0.035500 -0.038444 -0.004588 0.005349 3 H 0.363115 -0.035500 0.596246 -0.043985 0.006297 -0.004588 4 C 0.351914 -0.038444 -0.043985 5.054554 0.363115 0.367800 5 H -0.043985 -0.004588 0.006297 0.363115 0.596246 -0.035500 6 H -0.038444 0.005349 -0.004588 0.367800 -0.035500 0.597679 7 C 0.388351 -0.037931 -0.032401 -0.041024 0.000499 -0.002063 8 H -0.056905 0.005400 -0.001955 -0.002108 -0.000168 0.004043 9 C -0.041024 -0.002063 0.000499 0.388351 -0.032401 -0.037931 10 H -0.002108 0.004043 -0.000168 -0.056905 -0.001955 0.005400 11 C -0.001591 0.000083 0.001649 -0.032351 0.000816 -0.006769 12 H 0.000191 0.000020 0.000066 -0.012404 0.000154 0.007085 13 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 14 C -0.032351 -0.006769 0.000816 -0.001591 0.001649 0.000083 15 H -0.012404 0.007085 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C 0.388351 -0.056905 -0.041024 -0.002108 -0.001591 0.000191 2 H -0.037931 0.005400 -0.002063 0.004043 0.000083 0.000020 3 H -0.032401 -0.001955 0.000499 -0.000168 0.001649 0.000066 4 C -0.041024 -0.002108 0.388351 -0.056905 -0.032351 -0.012404 5 H 0.000499 -0.000168 -0.032401 -0.001955 0.000816 0.000154 6 H -0.002063 0.004043 -0.037931 0.005400 -0.006769 0.007085 7 C 4.770338 0.367101 0.003959 0.000030 -0.000045 -0.000008 8 H 0.367101 0.610171 0.000030 0.000006 0.000000 0.000000 9 C 0.003959 0.000030 4.770338 0.367101 0.685002 -0.035267 10 H 0.000030 0.000006 0.367101 0.610171 -0.047491 0.006120 11 C -0.000045 0.000000 0.685002 -0.047491 5.007053 0.368719 12 H -0.000008 0.000000 -0.035267 0.006120 0.368719 0.574893 13 H 0.000002 0.000000 -0.024692 -0.008205 0.365374 -0.043779 14 C 0.685002 -0.047491 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035267 0.006120 -0.000008 0.000000 0.000000 0.000000 16 H -0.024692 -0.008205 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032351 -0.012404 0.004904 2 H 0.000005 -0.006769 0.007085 0.000054 3 H -0.000051 0.000816 0.000154 -0.000207 4 C 0.004904 -0.001591 0.000191 -0.000103 5 H -0.000207 0.001649 0.000066 -0.000051 6 H 0.000054 0.000083 0.000020 0.000005 7 C 0.000002 0.685002 -0.035267 -0.024692 8 H 0.000000 -0.047491 0.006120 -0.008205 9 C -0.024692 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043779 0.000000 0.000000 0.000000 13 H 0.568448 0.000000 0.000000 0.000000 14 C 0.000000 5.007053 0.368719 0.365374 15 H 0.000000 0.368719 0.574893 -0.043779 16 H 0.000000 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301914 2 H 0.137778 3 H 0.150014 4 C -0.301914 5 H 0.150014 6 H 0.137778 7 C -0.041852 8 H 0.123961 9 C -0.041852 10 H 0.123961 11 C -0.340448 12 H 0.134210 13 H 0.138250 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014122 7 C 0.082109 9 C 0.082109 11 C -0.067987 14 C -0.067987 Electronic spatial extent (au): = 926.3295 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= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= -0.0855 XZ= 1.1488 YZ= 0.1029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4752 ZZ= -2.3330 XY= -0.0855 XZ= 1.1488 YZ= 0.1029 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= -1038.4826 YYYY= -100.1670 ZZZZ= -84.1680 XXXY= -8.2244 XXXZ= 27.8989 YYYX= -0.5520 YYYZ= 0.9708 ZZZX= -0.2319 ZZZY= 2.0577 XXYY= -187.2935 XXZZ= -215.8143 YYZZ= -33.3354 XXYZ= -1.7305 YYXZ= 0.3427 ZZXY= -0.9018 N-N= 2.114827565790D+02 E-N=-9.649320581526D+02 KE= 2.322230573310D+02 Symmetry AG KE= 1.176806074668D+02 Symmetry AU KE= 1.145424498642D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|XO213|26-Nov -2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.5595295517,-0.1790168581,0.50406 32703|H,-0.6681293365,-1.2700689108,0.561949491|H,-0.2442615226,0.1596 642983,1.5016973073|C,0.5595295517,0.1790168581,-0.5040632703|H,0.2442 615226,-0.1596642983,-1.5016973073|H,0.6681293365,1.2700689108,-0.5619 49491|C,-1.8812351783,0.4451435105,0.1489311424|H,-1.896397577,1.53642 23185,0.1163906643|C,1.8812351783,-0.4451435105,-0.1489311424|H,1.8963 97577,-1.5364223185,-0.1163906643|C,2.9984764224,0.2252196691,0.134998 1988|H,3.0321476453,1.3130620008,0.117329233|H,3.9236925947,-0.2840719 579,0.391552754|C,-2.9984764224,-0.2252196691,-0.1349981988|H,-3.03214 76453,-1.3130620008,-0.117329233|H,-3.9236925947,0.2840719579,-0.39155 2754||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.573e- 009|RMSF=1.244e-005|Dipole=0.,0.,0.|Quadrupole=-0.1056531,1.8402137,-1 .7345606,-0.0635978,0.8541037,0.0764862|PG=CI [X(C6H10)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:16:57 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5595295517,-0.1790168581,0.5040632703 H,0,-0.6681293365,-1.2700689108,0.561949491 H,0,-0.2442615226,0.1596642983,1.5016973073 C,0,0.5595295517,0.1790168581,-0.5040632703 H,0,0.2442615226,-0.1596642983,-1.5016973073 H,0,0.6681293365,1.2700689108,-0.561949491 C,0,-1.8812351783,0.4451435105,0.1489311424 H,0,-1.896397577,1.5364223185,0.1163906643 C,0,1.8812351783,-0.4451435105,-0.1489311424 H,0,1.896397577,-1.5364223185,-0.1163906643 C,0,2.9984764224,0.2252196691,0.1349981988 H,0,3.0321476453,1.3130620008,0.117329233 H,0,3.9236925947,-0.2840719579,0.391552754 C,0,-2.9984764224,-0.2252196691,-0.1349981988 H,0,-3.0321476453,-1.3130620008,-0.117329233 H,0,-3.9236925947,0.2840719579,-0.391552754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5482 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5042 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.098 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5042 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3335 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3335 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6521 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.611 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.7471 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1971 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.7726 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 112.6708 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.1971 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.611 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 112.6708 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.6521 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 109.7726 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.7471 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 115.7192 calculate D2E/DX2 analytically ! ! A14 A(1,7,14) 125.2996 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 118.9769 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 115.7192 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 125.2996 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.9769 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.659 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.8653 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.4752 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.659 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.8653 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4752 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 64.0653 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -57.4837 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -64.0653 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 58.4509 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -58.4509 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 57.4837 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 176.9344 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,14) -3.8401 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 60.0246 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,14) -120.7499 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -60.6258 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,14) 118.5997 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 60.6258 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) -118.5997 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -60.0246 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 120.7499 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -176.9344 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) 3.8401 calculate D2E/DX2 analytically ! ! D22 D(1,7,14,15) 0.7016 calculate D2E/DX2 analytically ! ! D23 D(1,7,14,16) -179.5813 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 179.904 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) -0.3789 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) -0.7016 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) 179.5813 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -179.904 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 0.3789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.548160 2.177930 2.160910 0.000000 5 H 2.160910 2.514775 3.059576 1.099715 0.000000 6 H 2.177930 3.082375 2.514775 1.097971 1.762648 7 C 1.504194 2.141066 2.142699 2.540582 2.758279 8 H 2.209126 3.095732 2.558142 2.873863 3.174483 9 C 2.540582 2.772204 2.758279 1.504194 2.142699 10 H 2.873863 2.666062 3.174483 2.209126 2.558142 11 C 3.599864 3.982734 3.519590 2.521705 3.226857 12 H 3.908453 4.534567 3.739206 2.790345 3.544359 13 H 4.485864 4.699580 4.336031 3.512004 4.139817 14 C 2.521705 2.647256 3.226857 3.599864 3.519590 15 H 2.790345 2.460051 3.544359 3.908453 3.739206 16 H 3.512004 3.731382 4.139817 4.485864 4.336031 6 7 8 9 10 6 H 0.000000 7 C 2.772204 0.000000 8 H 2.666062 1.091869 0.000000 9 C 2.141066 3.877824 4.274051 0.000000 10 H 3.095732 4.274051 4.886907 1.091869 0.000000 11 C 2.647256 4.884685 5.067484 1.333503 2.093121 12 H 2.460051 4.989550 4.933604 2.118202 3.076380 13 H 3.731382 5.855579 6.104372 2.118891 2.436455 14 C 3.982734 1.333503 2.093121 4.884685 5.067484 15 H 4.534567 2.118202 3.076380 4.989550 4.933604 16 H 4.699580 2.118891 2.436455 5.855579 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019903 6.228837 6.942416 0.000000 15 H 6.228837 6.612660 7.049929 1.088507 0.000000 16 H 6.942416 7.049929 7.906801 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559530 -0.179017 0.504063 2 1 0 -0.668129 -1.270069 0.561949 3 1 0 -0.244262 0.159664 1.501697 4 6 0 0.559530 0.179017 -0.504063 5 1 0 0.244262 -0.159664 -1.501697 6 1 0 0.668129 1.270069 -0.561949 7 6 0 -1.881235 0.445144 0.148931 8 1 0 -1.896398 1.536422 0.116391 9 6 0 1.881235 -0.445144 -0.148931 10 1 0 1.896398 -1.536422 -0.116391 11 6 0 2.998476 0.225220 0.134998 12 1 0 3.032148 1.313062 0.117329 13 1 0 3.923693 -0.284072 0.391553 14 6 0 -2.998476 -0.225220 -0.134998 15 1 0 -3.032148 -1.313062 -0.117329 16 1 0 -3.923693 0.284072 -0.391553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792249 1.3346641 1.3142553 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827565790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Conformation\anti2_6-31Gd new OP FR.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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611710631 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=27979662. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D+01 8.04D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.97D-01 9.24D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.59D-03 9.79D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.12D-06 3.94D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.84D-09 1.11D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.90D-12 2.70D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.72D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.367800 0.363115 0.351914 -0.043985 -0.038444 2 H 0.367800 0.597679 -0.035500 -0.038444 -0.004588 0.005349 3 H 0.363115 -0.035500 0.596246 -0.043985 0.006297 -0.004588 4 C 0.351914 -0.038444 -0.043985 5.054554 0.363115 0.367800 5 H -0.043985 -0.004588 0.006297 0.363115 0.596246 -0.035500 6 H -0.038444 0.005349 -0.004588 0.367800 -0.035500 0.597679 7 C 0.388351 -0.037931 -0.032401 -0.041024 0.000499 -0.002063 8 H -0.056905 0.005400 -0.001955 -0.002108 -0.000168 0.004043 9 C -0.041024 -0.002063 0.000499 0.388351 -0.032401 -0.037931 10 H -0.002108 0.004043 -0.000168 -0.056905 -0.001955 0.005400 11 C -0.001591 0.000083 0.001649 -0.032351 0.000816 -0.006769 12 H 0.000191 0.000020 0.000066 -0.012404 0.000154 0.007085 13 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 14 C -0.032351 -0.006769 0.000816 -0.001591 0.001649 0.000083 15 H -0.012404 0.007085 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C 0.388351 -0.056905 -0.041024 -0.002108 -0.001591 0.000191 2 H -0.037931 0.005400 -0.002063 0.004043 0.000083 0.000020 3 H -0.032401 -0.001955 0.000499 -0.000168 0.001649 0.000066 4 C -0.041024 -0.002108 0.388351 -0.056905 -0.032351 -0.012404 5 H 0.000499 -0.000168 -0.032401 -0.001955 0.000816 0.000154 6 H -0.002063 0.004043 -0.037931 0.005400 -0.006769 0.007085 7 C 4.770338 0.367101 0.003959 0.000030 -0.000045 -0.000008 8 H 0.367101 0.610171 0.000030 0.000006 0.000000 0.000000 9 C 0.003959 0.000030 4.770338 0.367101 0.685002 -0.035267 10 H 0.000030 0.000006 0.367101 0.610171 -0.047491 0.006120 11 C -0.000045 0.000000 0.685002 -0.047491 5.007053 0.368719 12 H -0.000008 0.000000 -0.035267 0.006120 0.368719 0.574893 13 H 0.000002 0.000000 -0.024692 -0.008205 0.365374 -0.043779 14 C 0.685002 -0.047491 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035267 0.006120 -0.000008 0.000000 0.000000 0.000000 16 H -0.024692 -0.008205 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032351 -0.012404 0.004904 2 H 0.000005 -0.006769 0.007085 0.000054 3 H -0.000051 0.000816 0.000154 -0.000207 4 C 0.004904 -0.001591 0.000191 -0.000103 5 H -0.000207 0.001649 0.000066 -0.000051 6 H 0.000054 0.000083 0.000020 0.000005 7 C 0.000002 0.685002 -0.035267 -0.024692 8 H 0.000000 -0.047491 0.006120 -0.008205 9 C -0.024692 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043779 0.000000 0.000000 0.000000 13 H 0.568448 0.000000 0.000000 0.000000 14 C 0.000000 5.007053 0.368719 0.365374 15 H 0.000000 0.368719 0.574893 -0.043779 16 H 0.000000 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301914 2 H 0.137778 3 H 0.150014 4 C -0.301914 5 H 0.150014 6 H 0.137778 7 C -0.041852 8 H 0.123961 9 C -0.041852 10 H 0.123961 11 C -0.340448 12 H 0.134210 13 H 0.138250 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014122 7 C 0.082109 9 C 0.082109 11 C -0.067987 14 C -0.067987 APT charges: 1 1 C 0.103746 2 H -0.041182 3 H -0.043771 4 C 0.103746 5 H -0.043771 6 H -0.041182 7 C 0.069894 8 H -0.013632 9 C 0.069894 10 H -0.013632 11 C -0.106856 12 H 0.017965 13 H 0.013837 14 C -0.106856 15 H 0.017965 16 H 0.013837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018793 4 C 0.018793 7 C 0.056262 9 C 0.056262 11 C -0.075054 14 C -0.075054 Electronic spatial extent (au): = 926.3295 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= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= -0.0855 XZ= 1.1488 YZ= 0.1029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4752 ZZ= -2.3330 XY= -0.0855 XZ= 1.1488 YZ= 0.1029 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= -1038.4825 YYYY= -100.1670 ZZZZ= -84.1680 XXXY= -8.2244 XXXZ= 27.8989 YYYX= -0.5520 YYYZ= 0.9708 ZZZX= -0.2319 ZZZY= 2.0577 XXYY= -187.2935 XXZZ= -215.8143 YYZZ= -33.3354 XXYZ= -1.7305 YYXZ= 0.3427 ZZXY= -0.9018 N-N= 2.114827565790D+02 E-N=-9.649320591147D+02 KE= 2.322230576819D+02 Symmetry AG KE= 1.176806076469D+02 Symmetry AU KE= 1.145424500350D+02 Exact polarizability: 93.125 8.574 58.945 9.513 1.155 37.805 Approx polarizability: 117.161 19.625 87.960 15.894 4.349 53.962 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 --- -7.8378 -2.9246 0.0005 0.0007 0.0010 1.2653 Low frequencies --- 73.5200 80.5263 120.9962 Diagonal vibrational polarizability: 1.5876296 0.9596338 3.7806452 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 AU AU AG Frequencies -- 73.5200 80.5263 120.9961 Red. masses -- 2.6977 2.6892 2.4754 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 0.01 0.18 0.06 -0.06 -0.09 -0.10 2 1 -0.05 -0.02 0.10 0.11 0.18 0.15 -0.06 -0.10 -0.29 3 1 -0.05 -0.04 0.13 -0.06 0.30 0.04 -0.19 -0.25 0.00 4 6 -0.04 -0.02 0.12 0.01 0.18 0.06 0.06 0.09 0.10 5 1 -0.05 -0.04 0.13 -0.06 0.30 0.04 0.19 0.25 0.00 6 1 -0.05 -0.02 0.10 0.11 0.18 0.15 0.06 0.10 0.29 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.04 -0.03 -0.04 -0.13 8 1 -0.06 0.01 0.32 -0.19 -0.01 -0.15 0.06 -0.04 -0.28 9 6 -0.02 0.00 0.10 -0.05 0.00 -0.04 0.03 0.04 0.13 10 1 -0.06 0.01 0.32 -0.19 -0.01 -0.15 -0.06 0.04 0.28 11 6 0.05 0.02 -0.21 0.05 -0.18 -0.02 0.13 -0.02 -0.10 12 1 0.10 0.01 -0.45 0.19 -0.18 0.09 0.23 -0.03 -0.26 13 1 0.07 0.03 -0.25 -0.01 -0.33 -0.11 0.11 -0.07 -0.12 14 6 0.05 0.02 -0.21 0.05 -0.18 -0.02 -0.13 0.02 0.10 15 1 0.10 0.01 -0.45 0.19 -0.18 0.09 -0.23 0.03 0.26 16 1 0.07 0.03 -0.25 -0.01 -0.33 -0.11 -0.11 0.07 0.12 4 5 6 AU AG AG Frequencies -- 220.2789 348.9008 394.6262 Red. masses -- 1.7685 2.4934 1.9833 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.13 -0.07 0.09 -0.01 -0.06 0.03 -0.08 2 1 -0.03 -0.03 0.21 -0.06 0.09 0.15 -0.23 0.04 -0.24 3 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 -0.09 -0.17 0.00 4 6 -0.02 -0.04 0.13 0.07 -0.09 0.01 0.06 -0.03 0.08 5 1 -0.10 0.05 0.13 0.11 -0.22 0.04 0.09 0.17 0.00 6 1 -0.03 -0.03 0.21 0.06 -0.09 -0.15 0.23 -0.04 0.24 7 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 -0.02 0.15 -0.02 8 1 0.17 -0.03 -0.41 -0.30 0.02 0.29 -0.12 0.15 0.09 9 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 0.02 -0.15 0.02 10 1 0.17 -0.03 -0.41 0.30 -0.02 -0.29 0.12 -0.15 -0.09 11 6 -0.01 0.04 -0.03 0.16 0.01 0.02 -0.08 0.05 -0.04 12 1 -0.17 0.05 0.27 0.11 0.01 0.28 -0.38 0.06 0.01 13 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 0.08 0.29 -0.15 14 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 0.08 -0.05 0.04 15 1 -0.17 0.05 0.27 -0.11 -0.01 -0.28 0.38 -0.06 -0.01 16 1 0.08 0.10 -0.27 -0.21 0.01 0.18 -0.08 -0.29 0.15 7 8 9 AU AG AU Frequencies -- 462.2329 625.7534 669.4311 Red. masses -- 1.9618 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3915 IR Inten -- 2.9020 0.0000 19.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.03 0.01 -0.04 0.03 0.03 -0.05 2 1 0.30 0.05 0.18 0.11 0.01 0.11 0.06 0.02 -0.20 3 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 0.18 -0.13 -0.04 4 6 0.10 0.06 0.00 -0.03 -0.01 0.04 0.03 0.03 -0.05 5 1 0.06 0.27 -0.05 0.09 -0.18 0.06 0.18 -0.13 -0.04 6 1 0.30 0.05 0.18 -0.11 -0.01 -0.11 0.06 0.02 -0.20 7 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 -0.04 -0.01 0.12 8 1 -0.03 -0.13 0.10 0.03 -0.03 0.23 0.01 -0.02 -0.21 9 6 0.00 -0.13 0.01 -0.08 0.04 0.11 -0.04 -0.01 0.12 10 1 -0.03 -0.13 0.10 -0.03 0.03 -0.23 0.01 -0.02 -0.21 11 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 12 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 -0.14 0.00 0.28 13 1 0.00 0.26 0.10 0.05 -0.09 -0.49 0.13 0.02 -0.47 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 -0.01 -0.01 -0.02 15 1 -0.33 0.03 -0.18 0.06 0.01 -0.31 -0.14 0.00 0.28 16 1 0.00 0.26 0.10 -0.05 0.09 0.49 0.13 0.02 -0.47 10 11 12 AU AU AG Frequencies -- 788.2958 938.3692 938.5049 Red. masses -- 1.2180 2.0204 1.3483 Frc consts -- 0.4460 1.0482 0.6997 IR Inten -- 4.0616 10.7992 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 -0.13 0.06 -0.04 0.01 -0.03 0.02 2 1 -0.05 -0.02 0.46 -0.17 0.07 -0.04 0.05 -0.03 0.04 3 1 0.16 0.39 -0.26 -0.15 0.07 -0.04 0.02 0.00 0.01 4 6 -0.04 -0.05 -0.05 -0.13 0.06 -0.04 -0.01 0.03 -0.02 5 1 0.16 0.39 -0.26 -0.15 0.07 -0.04 -0.02 0.00 -0.01 6 1 -0.05 -0.02 0.46 -0.17 0.07 -0.04 -0.05 0.03 -0.04 7 6 -0.01 0.01 0.04 0.06 -0.06 0.04 -0.02 0.01 0.02 8 1 0.09 0.01 0.00 -0.04 -0.07 -0.02 0.06 0.01 0.00 9 6 -0.01 0.01 0.04 0.06 -0.06 0.04 0.02 -0.01 -0.02 10 1 0.09 0.01 0.00 -0.04 -0.07 -0.02 -0.06 -0.01 0.00 11 6 0.02 0.01 0.00 0.11 -0.03 -0.02 -0.01 -0.01 0.11 12 1 0.10 0.01 0.05 -0.32 -0.01 0.15 0.02 -0.02 -0.46 13 1 0.01 -0.06 -0.10 0.25 0.35 0.26 0.20 0.09 -0.46 14 6 0.02 0.01 0.00 0.11 -0.03 -0.02 0.01 0.01 -0.11 15 1 0.10 0.01 0.05 -0.32 -0.01 0.15 -0.02 0.02 0.46 16 1 0.01 -0.06 -0.10 0.25 0.35 0.26 -0.20 -0.09 0.46 13 14 15 AU AG AG Frequencies -- 940.0029 941.8537 1002.4996 Red. masses -- 1.4146 1.4229 1.8478 Frc consts -- 0.7364 0.7437 1.0942 IR Inten -- 62.8739 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.00 0.10 -0.04 0.15 0.03 0.08 2 1 0.06 -0.02 0.02 -0.19 0.10 -0.19 0.03 0.02 -0.22 3 1 0.07 -0.02 0.01 0.03 -0.10 0.01 0.38 -0.30 0.11 4 6 0.04 -0.02 0.01 0.00 -0.10 0.04 -0.15 -0.03 -0.08 5 1 0.07 -0.02 0.01 -0.03 0.10 -0.01 -0.38 0.30 -0.11 6 1 0.06 -0.02 0.02 0.19 -0.10 0.19 -0.03 -0.02 0.22 7 6 -0.03 0.02 0.03 0.02 -0.02 0.03 -0.02 0.04 -0.06 8 1 0.02 0.02 -0.01 -0.23 -0.03 -0.07 -0.14 0.04 -0.21 9 6 -0.03 0.02 0.03 -0.02 0.02 -0.03 0.02 -0.04 0.06 10 1 0.02 0.02 -0.01 0.23 0.03 0.07 0.14 -0.04 0.21 11 6 0.00 0.01 -0.12 -0.06 0.05 0.02 0.06 0.01 0.00 12 1 -0.03 0.02 0.47 0.38 0.03 -0.07 -0.02 0.02 0.24 13 1 -0.22 -0.10 0.44 -0.21 -0.32 -0.16 0.14 0.07 -0.15 14 6 0.00 0.01 -0.12 0.06 -0.05 -0.02 -0.06 -0.01 0.00 15 1 -0.03 0.02 0.47 -0.38 -0.03 0.07 0.02 -0.02 -0.24 16 1 -0.22 -0.10 0.44 0.21 0.32 0.16 -0.14 -0.07 0.15 16 17 18 AG AU AG Frequencies -- 1033.6933 1035.8749 1042.7672 Red. masses -- 2.4898 1.0883 1.3228 Frc consts -- 1.5675 0.6880 0.8475 IR Inten -- 0.0000 19.6455 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.07 2 1 -0.35 -0.04 0.11 0.08 -0.01 -0.03 0.05 0.01 0.06 3 1 -0.15 -0.15 0.24 -0.11 0.05 0.01 -0.03 0.09 -0.09 4 6 0.15 0.05 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.07 5 1 0.15 0.15 -0.24 -0.11 0.05 0.01 0.03 -0.09 0.09 6 1 0.35 0.04 -0.11 0.08 -0.01 -0.03 -0.05 -0.01 -0.06 7 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 -0.02 -0.01 0.09 8 1 0.04 -0.02 -0.22 -0.05 0.00 0.54 0.20 -0.02 -0.55 9 6 -0.02 0.01 0.02 0.02 -0.02 -0.05 0.02 0.01 -0.09 10 1 -0.04 0.02 0.22 -0.05 0.00 0.54 -0.20 0.02 0.55 11 6 -0.03 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 12 1 0.02 0.02 0.27 -0.01 0.02 0.34 -0.10 0.00 0.27 13 1 -0.03 -0.10 -0.25 0.03 -0.05 -0.24 0.05 0.00 -0.18 14 6 0.03 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 15 1 -0.02 -0.02 -0.27 -0.01 0.02 0.34 0.10 0.00 -0.27 16 1 0.03 0.10 0.25 0.03 -0.05 -0.24 -0.05 0.00 0.18 19 20 21 AU AG AU Frequencies -- 1068.1529 1203.3505 1251.1491 Red. masses -- 1.3458 2.0964 1.4144 Frc consts -- 0.9047 1.7886 1.3045 IR Inten -- 9.6068 0.0000 0.6509 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.02 -0.02 0.15 0.01 0.03 -0.07 -0.02 2 1 -0.27 0.00 0.12 -0.24 0.15 -0.27 0.43 -0.11 0.04 3 1 0.30 -0.06 -0.04 -0.07 -0.14 0.12 -0.44 0.11 0.07 4 6 0.06 -0.03 0.02 0.02 -0.15 -0.01 0.03 -0.07 -0.02 5 1 0.30 -0.06 -0.04 0.07 0.14 -0.12 -0.44 0.11 0.07 6 1 -0.27 0.00 0.12 0.24 -0.15 0.27 0.43 -0.11 0.04 7 6 -0.02 0.07 -0.04 0.06 -0.13 0.02 -0.06 0.08 0.01 8 1 -0.40 0.07 0.09 0.29 -0.12 0.07 -0.07 0.08 -0.07 9 6 -0.02 0.07 -0.04 -0.06 0.13 -0.02 -0.06 0.08 0.01 10 1 -0.40 0.07 0.09 -0.29 0.12 -0.07 -0.07 0.08 -0.07 11 6 0.01 -0.05 0.01 0.05 -0.05 0.01 0.04 -0.03 0.01 12 1 -0.29 -0.04 0.01 -0.26 -0.04 -0.07 -0.14 -0.02 -0.02 13 1 0.13 0.17 -0.01 0.18 0.21 0.04 0.13 0.14 0.00 14 6 0.01 -0.05 0.01 -0.05 0.05 -0.01 0.04 -0.03 0.01 15 1 -0.29 -0.04 0.01 0.26 0.04 0.07 -0.14 -0.02 -0.02 16 1 0.13 0.17 -0.01 -0.18 -0.21 -0.04 0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.1549 1323.7387 1339.0481 Red. masses -- 1.2799 1.1072 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4309 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 0.02 0.03 -0.01 -0.04 -0.02 2 1 0.44 -0.06 -0.13 0.36 -0.02 -0.16 -0.23 -0.01 0.14 3 1 0.45 -0.04 -0.11 -0.45 -0.02 0.20 0.17 0.03 -0.10 4 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 0.01 0.04 0.02 5 1 0.45 -0.04 -0.11 0.45 0.02 -0.20 -0.17 -0.03 0.10 6 1 0.44 -0.06 -0.13 -0.36 0.02 0.16 0.23 0.01 -0.14 7 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 0.02 -0.06 0.00 8 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 -0.53 -0.08 -0.13 9 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 -0.02 0.06 0.00 10 1 0.18 0.03 0.07 0.26 0.02 0.10 0.53 0.08 0.13 11 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 12 1 -0.06 -0.02 -0.04 -0.14 -0.03 -0.04 -0.25 -0.06 -0.07 13 1 0.05 0.08 0.06 -0.04 -0.06 0.00 0.03 0.02 0.01 14 6 0.01 -0.03 0.01 0.02 0.03 0.00 0.01 0.07 0.00 15 1 -0.06 -0.02 -0.04 0.14 0.03 0.04 0.25 0.06 0.07 16 1 0.05 0.08 0.06 0.04 0.06 0.00 -0.03 -0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.0579 1383.8724 1473.9049 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3195 1.5877 1.5112 IR Inten -- 1.3977 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.13 -0.03 -0.02 -0.03 -0.01 0.01 2 1 -0.20 0.05 0.02 -0.45 0.03 0.21 0.09 -0.02 -0.19 3 1 -0.07 0.01 0.03 -0.42 0.00 0.14 -0.01 0.17 -0.06 4 6 0.03 0.02 -0.01 -0.13 0.03 0.02 0.03 0.01 -0.01 5 1 -0.07 0.01 0.03 0.42 0.00 -0.14 0.01 -0.17 0.06 6 1 -0.20 0.05 0.02 0.45 -0.03 -0.21 -0.09 0.02 0.19 7 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 8 1 0.55 0.07 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 9 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 10 1 0.55 0.07 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 11 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 12 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 0.39 -0.02 0.11 13 1 -0.03 -0.06 -0.02 0.06 0.11 0.04 0.22 0.41 0.05 14 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 15 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 -0.39 0.02 -0.11 16 1 -0.03 -0.06 -0.02 -0.06 -0.11 -0.04 -0.22 -0.41 -0.05 28 29 30 AU AG AU Frequencies -- 1476.4555 1508.8496 1523.3910 Red. masses -- 1.1823 1.1106 1.1070 Frc consts -- 1.5185 1.4897 1.5136 IR Inten -- 1.4953 0.0000 5.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 2 1 0.08 -0.02 -0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 3 1 -0.01 0.11 -0.04 0.02 -0.46 0.13 0.00 0.47 -0.13 4 6 -0.03 -0.01 0.01 0.03 -0.04 0.04 0.02 -0.04 0.05 5 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 6 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 7 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 9 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 11 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.41 0.02 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 13 1 -0.23 -0.43 -0.05 0.07 0.13 0.02 0.04 0.08 0.01 14 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.02 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 16 1 -0.23 -0.43 -0.05 -0.07 -0.13 -0.02 0.04 0.08 0.01 31 32 33 AG AU AG Frequencies -- 1731.2282 1734.4708 3021.2348 Red. masses -- 4.4489 4.4989 1.0618 Frc consts -- 7.8561 7.9742 5.7101 IR Inten -- 0.0000 18.1428 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 2 1 0.11 -0.01 0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 3 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 0.18 0.20 0.56 4 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 5 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.20 -0.56 6 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 0.04 0.32 0.00 7 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 8 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 -0.02 0.00 9 6 -0.26 -0.11 -0.07 0.27 0.11 0.07 0.00 0.00 0.00 10 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 0.02 0.00 11 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 12 1 -0.31 0.17 -0.09 0.30 -0.17 0.08 0.00 -0.01 0.00 13 1 0.02 -0.32 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 14 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 15 1 0.31 -0.17 0.09 0.30 -0.17 0.08 0.00 0.01 0.00 16 1 -0.02 0.32 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.7799 3059.6739 3079.7223 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7432 6.0584 6.1617 IR Inten -- 53.5154 0.0000 35.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 2 1 -0.04 -0.38 0.01 -0.06 -0.62 0.03 0.06 0.58 -0.03 3 1 0.17 0.19 0.53 -0.09 -0.09 -0.29 0.11 0.11 0.34 4 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 5 1 0.17 0.19 0.53 0.09 0.09 0.29 0.11 0.11 0.34 6 1 -0.04 -0.38 0.01 0.06 0.62 -0.03 0.06 0.58 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9323 3136.0209 3154.8368 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2739 6.2782 6.2520 IR Inten -- 0.0000 56.1521 14.7777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 0.01 0.00 3 1 0.01 0.01 0.03 0.02 0.01 0.05 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 0.01 0.00 0.01 6 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 8 1 -0.01 0.68 -0.02 -0.01 0.67 -0.02 0.00 0.16 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 10 1 0.01 -0.68 0.02 -0.01 0.67 -0.02 0.00 0.16 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 12 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.01 13 1 -0.14 0.08 -0.04 0.14 -0.08 0.04 -0.34 0.20 -0.10 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 15 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.01 16 1 0.14 -0.08 0.04 0.14 -0.08 0.04 -0.34 0.20 -0.10 40 41 42 AG AG AU Frequencies -- 3155.0934 3233.1549 3233.1823 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8703 6.8705 IR Inten -- 0.0000 0.0000 45.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 9 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 11 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 12 1 0.01 0.55 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 13 1 0.34 -0.20 0.09 -0.47 0.26 -0.13 0.47 -0.26 0.13 14 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 16 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.861621352.206281373.20448 X 0.99999 -0.00048 0.00537 Y 0.00015 0.99819 0.06016 Z -0.00539 -0.06016 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27922 1.33466 1.31426 Zero-point vibrational energy 374111.6 (Joules/Mol) 89.41483 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.78 115.86 174.09 316.93 501.99 (Kelvin) 567.78 665.05 900.32 963.16 1134.18 1350.10 1350.30 1352.45 1355.12 1442.37 1487.25 1490.39 1500.31 1536.83 1731.35 1800.12 1854.80 1904.56 1926.59 1932.36 1991.08 2120.62 2124.29 2170.90 2191.82 2490.85 2495.51 4346.88 4360.61 4402.18 4431.03 4510.46 4512.03 4539.10 4539.47 4651.78 4651.82 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150786 Thermal correction to Gibbs Free Energy= 0.110902 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 17.990 Vibration 1 0.599 1.966 4.057 Vibration 2 0.600 1.962 3.878 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.974366D-51 -51.011278 -117.457808 Total V=0 0.338976D+15 14.530169 33.456950 Vib (Bot) 0.205257D-63 -63.687701 -146.646352 Vib (Bot) 1 0.280389D+01 0.447761 1.031008 Vib (Bot) 2 0.255726D+01 0.407775 0.938937 Vib (Bot) 3 0.168857D+01 0.227519 0.523881 Vib (Bot) 4 0.897864D+00 -0.046789 -0.107736 Vib (Bot) 5 0.529179D+00 -0.276397 -0.636428 Vib (Bot) 6 0.453428D+00 -0.343492 -0.790919 Vib (Bot) 7 0.367290D+00 -0.434991 -1.001603 Vib (V=0) 0.714077D+02 1.853745 4.268406 Vib (V=0) 1 0.334812D+01 0.524801 1.208400 Vib (V=0) 2 0.310568D+01 0.492157 1.133234 Vib (V=0) 3 0.226104D+01 0.354308 0.815825 Vib (V=0) 4 0.152770D+01 0.184037 0.423761 Vib (V=0) 5 0.122803D+01 0.089210 0.205413 Vib (V=0) 6 0.117498D+01 0.070030 0.161251 Vib (V=0) 7 0.112040D+01 0.049375 0.113690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012593 -0.000012879 0.000033622 2 1 -0.000002138 0.000005167 -0.000006145 3 1 0.000006924 -0.000000074 -0.000002566 4 6 -0.000012593 0.000012879 -0.000033622 5 1 -0.000006924 0.000000074 0.000002566 6 1 0.000002138 -0.000005167 0.000006145 7 6 -0.000019175 -0.000006149 -0.000029525 8 1 0.000008152 0.000003098 0.000010351 9 6 0.000019175 0.000006149 0.000029525 10 1 -0.000008152 -0.000003098 -0.000010351 11 6 -0.000013971 -0.000014930 0.000008739 12 1 0.000002821 0.000004298 -0.000004845 13 1 0.000008530 0.000006112 -0.000004403 14 6 0.000013971 0.000014930 -0.000008739 15 1 -0.000002821 -0.000004298 0.000004845 16 1 -0.000008530 -0.000006112 0.000004403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033622 RMS 0.000012438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014704 RMS 0.000006196 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 --- 0.00222 0.00233 0.00280 0.01866 0.01876 Eigenvalues --- 0.03146 0.03171 0.03850 0.03908 0.03982 Eigenvalues --- 0.04389 0.04518 0.04519 0.07900 0.07978 Eigenvalues --- 0.10108 0.10853 0.10914 0.11375 0.11513 Eigenvalues --- 0.12494 0.13304 0.14138 0.15526 0.16967 Eigenvalues --- 0.17181 0.20670 0.26671 0.30594 0.31578 Eigenvalues --- 0.32720 0.32855 0.33611 0.33956 0.34953 Eigenvalues --- 0.34969 0.35850 0.35857 0.36347 0.36355 Eigenvalues --- 0.64225 0.64255 Angle between quadratic step and forces= 50.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009380 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.68D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R2 2.07816 0.00000 0.00000 -0.00001 -0.00001 2.07815 R3 2.92560 0.00000 0.00000 0.00003 0.00003 2.92563 R4 2.84252 0.00001 0.00000 0.00006 0.00006 2.84257 R5 2.07816 0.00000 0.00000 -0.00001 -0.00001 2.07815 R6 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R7 2.84252 0.00001 0.00000 0.00006 0.00006 2.84257 R8 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R9 2.51996 0.00000 0.00000 -0.00002 -0.00002 2.51994 R10 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R11 2.51996 0.00000 0.00000 -0.00002 -0.00002 2.51994 R12 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R13 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R14 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R15 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 A1 1.86143 0.00000 0.00000 0.00008 0.00008 1.86151 A2 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A3 1.91545 0.00000 0.00000 -0.00002 -0.00002 1.91543 A4 1.88840 0.00000 0.00000 -0.00002 -0.00002 1.88838 A5 1.91589 0.00001 0.00000 0.00008 0.00008 1.91598 A6 1.96648 -0.00001 0.00000 -0.00010 -0.00010 1.96638 A7 1.88840 0.00000 0.00000 -0.00002 -0.00002 1.88838 A8 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A9 1.96648 -0.00001 0.00000 -0.00010 -0.00010 1.96638 A10 1.86143 0.00000 0.00000 0.00008 0.00008 1.86151 A11 1.91589 0.00001 0.00000 0.00008 0.00008 1.91598 A12 1.91545 0.00000 0.00000 -0.00002 -0.00002 1.91543 A13 2.01968 -0.00001 0.00000 -0.00008 -0.00008 2.01960 A14 2.18689 0.00000 0.00000 -0.00002 -0.00002 2.18687 A15 2.07654 0.00001 0.00000 0.00010 0.00010 2.07664 A16 2.01968 -0.00001 0.00000 -0.00008 -0.00008 2.01960 A17 2.18689 0.00000 0.00000 -0.00002 -0.00002 2.18687 A18 2.07654 0.00001 0.00000 0.00010 0.00010 2.07664 A19 2.12335 0.00000 0.00000 -0.00004 -0.00004 2.12331 A20 2.12695 0.00001 0.00000 0.00011 0.00011 2.12706 A21 2.03288 -0.00001 0.00000 -0.00007 -0.00007 2.03281 A22 2.12335 0.00000 0.00000 -0.00004 -0.00004 2.12331 A23 2.12695 0.00001 0.00000 0.00011 0.00011 2.12706 A24 2.03288 -0.00001 0.00000 -0.00007 -0.00007 2.03281 D1 1.11815 0.00000 0.00000 -0.00008 -0.00008 1.11808 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00328 -0.00001 0.00000 -0.00010 -0.00010 -1.00338 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11815 0.00000 0.00000 0.00008 0.00008 -1.11808 D6 1.02016 0.00000 0.00000 -0.00003 -0.00003 1.02013 D7 -1.02016 0.00000 0.00000 0.00003 0.00003 -1.02013 D8 1.00328 0.00001 0.00000 0.00010 0.00010 1.00338 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.08809 0.00000 0.00000 -0.00017 -0.00017 3.08792 D11 -0.06702 0.00001 0.00000 0.00001 0.00001 -0.06701 D12 1.04763 -0.00001 0.00000 -0.00030 -0.00030 1.04733 D13 -2.10748 0.00000 0.00000 -0.00012 -0.00012 -2.10760 D14 -1.05812 0.00000 0.00000 -0.00027 -0.00027 -1.05839 D15 2.06995 0.00000 0.00000 -0.00009 -0.00009 2.06986 D16 1.05812 0.00000 0.00000 0.00027 0.00027 1.05839 D17 -2.06995 0.00000 0.00000 0.00009 0.00009 -2.06986 D18 -1.04763 0.00001 0.00000 0.00030 0.00030 -1.04733 D19 2.10748 0.00000 0.00000 0.00012 0.00012 2.10760 D20 -3.08809 0.00000 0.00000 0.00017 0.00017 -3.08792 D21 0.06702 -0.00001 0.00000 -0.00001 -0.00001 0.06701 D22 0.01225 0.00000 0.00000 0.00005 0.00005 0.01230 D23 -3.13429 -0.00001 0.00000 -0.00018 -0.00018 -3.13446 D24 3.13992 0.00001 0.00000 0.00023 0.00023 3.14015 D25 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D26 -0.01225 0.00000 0.00000 -0.00005 -0.00005 -0.01230 D27 3.13429 0.00001 0.00000 0.00018 0.00018 3.13446 D28 -3.13992 -0.00001 0.00000 -0.00023 -0.00023 -3.14015 D29 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.394958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7471 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1971 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7726 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1971 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7726 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7471 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7192 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.2996 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9769 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.7192 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.2996 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9769 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.659 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4752 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0653 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4837 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0653 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.4509 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.4509 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.4837 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 176.9344 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -3.8401 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 60.0246 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -120.7499 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.6258 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 118.5997 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.6258 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -118.5997 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.0246 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 120.7499 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -176.9344 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 3.8401 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 0.7016 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -179.5813 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.904 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.3789 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -0.7016 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 179.5813 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.904 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|XO213|26-Nov -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.5595295517,-0.1790168581,0.5040 632703|H,-0.6681293365,-1.2700689108,0.561949491|H,-0.2442615226,0.159 6642983,1.5016973073|C,0.5595295517,0.1790168581,-0.5040632703|H,0.244 2615226,-0.1596642983,-1.5016973073|H,0.6681293365,1.2700689108,-0.561 949491|C,-1.8812351783,0.4451435105,0.1489311424|H,-1.896397577,1.5364 223185,0.1163906643|C,1.8812351783,-0.4451435105,-0.1489311424|H,1.896 397577,-1.5364223185,-0.1163906643|C,2.9984764224,0.2252196691,0.13499 81988|H,3.0321476453,1.3130620008,0.117329233|H,3.9236925947,-0.284071 9579,0.391552754|C,-2.9984764224,-0.2252196691,-0.1349981988|H,-3.0321 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Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:18:23 2015.