Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7952. 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 04-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk Default route: MaxDisk=10GB --------------------------------- # opt hf/3-21g* geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 2.81778 -0.19224 -0.22269 C -2.81778 0.19224 0.22269 C -1.82769 -0.56417 -0.31034 C -0.45658 0.06668 -0.61643 C 0.45658 -0.06668 0.61643 C 1.82769 0.56417 0.31034 H -2.64686 1.22779 0.43086 H -3.77044 -0.24607 0.43536 H 2.64686 -1.22779 -0.43086 H 3.77044 0.24607 -0.43536 H -0.00954 -0.43753 -1.4476 H -0.58542 1.10186 -0.85455 H 0.00954 0.43753 1.4476 H 0.58542 -1.10186 0.85455 H 1.99861 1.59971 0.51852 H -1.99861 -1.59971 -0.51852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3552 estimate D2E/DX2 ! ! R2 R(1,9) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,16) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,11) 1.07 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.54 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,15) 1.07 estimate D2E/DX2 ! ! A1 A(6,1,9) 120.0 estimate D2E/DX2 ! ! A2 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(9,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(7,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,4,11) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(5,4,11) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(11,4,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,13) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.4712 estimate D2E/DX2 ! ! A19 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,5,14) 109.4712 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,15) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,15) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,6,5) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,6,15) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,6,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,6,15) 0.0 estimate D2E/DX2 ! ! D5 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(7,2,3,16) 180.0 estimate D2E/DX2 ! ! D7 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(8,2,3,16) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 90.0 estimate D2E/DX2 ! ! D10 D(2,3,4,11) -150.0 estimate D2E/DX2 ! ! D11 D(2,3,4,12) -30.0 estimate D2E/DX2 ! ! D12 D(16,3,4,5) -90.0 estimate D2E/DX2 ! ! D13 D(16,3,4,11) 30.0 estimate D2E/DX2 ! ! D14 D(16,3,4,12) 150.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,13) -60.0 estimate D2E/DX2 ! ! D17 D(3,4,5,14) 60.0 estimate D2E/DX2 ! ! D18 D(11,4,5,6) 60.0 estimate D2E/DX2 ! ! D19 D(11,4,5,13) -180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,14) -60.0 estimate D2E/DX2 ! ! D21 D(12,4,5,6) -60.0 estimate D2E/DX2 ! ! D22 D(12,4,5,13) 60.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -90.0 estimate D2E/DX2 ! ! D25 D(4,5,6,15) 90.0 estimate D2E/DX2 ! ! D26 D(13,5,6,1) 150.0 estimate D2E/DX2 ! ! D27 D(13,5,6,15) -30.0 estimate D2E/DX2 ! ! D28 D(14,5,6,1) 30.0 estimate D2E/DX2 ! ! D29 D(14,5,6,15) -150.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.817782 -0.192244 -0.222686 2 6 0 -2.817782 0.192244 0.222686 3 6 0 -1.827686 -0.564169 -0.310340 4 6 0 -0.456578 0.066679 -0.616434 5 6 0 0.456578 -0.066679 0.616434 6 6 0 1.827686 0.564169 0.310340 7 1 0 -2.646861 1.227787 0.430862 8 1 0 -3.770435 -0.246072 0.435361 9 1 0 2.646861 -1.227787 -0.430861 10 1 0 3.770435 0.246072 -0.435362 11 1 0 -0.009545 -0.437529 -1.447599 12 1 0 -0.585422 1.101861 -0.854547 13 1 0 0.009545 0.437529 1.447599 14 1 0 0.585422 -1.101861 0.854547 15 1 0 1.998607 1.599711 0.518516 16 1 0 -1.998607 -1.599711 -0.518516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.666196 0.000000 3 C 4.661157 1.355200 0.000000 4 C 3.308098 2.509019 1.540000 0.000000 5 C 2.509019 3.308098 2.514809 1.540000 0.000000 6 C 1.355200 4.661157 3.875582 2.514809 1.540000 7 H 5.683831 1.070000 2.105120 2.691159 3.367701 8 H 6.621218 1.070000 2.105120 3.490808 4.234691 9 H 1.070000 5.683831 4.525095 3.367701 2.691159 10 H 1.070000 6.621218 5.657834 4.234691 3.490808 11 H 3.091012 3.327561 2.148263 1.070000 2.148263 12 H 3.695370 2.640315 2.148263 1.070000 2.148263 13 H 3.327561 3.091012 2.732978 2.148263 1.070000 14 H 2.640315 3.695370 2.732978 2.148263 1.070000 15 H 2.105120 5.026538 4.473243 3.109057 2.272510 16 H 5.026538 2.105120 1.070000 2.272510 3.109057 6 7 8 9 10 6 C 0.000000 7 H 4.525095 0.000000 8 H 5.657834 1.853294 0.000000 9 H 2.105120 5.898804 6.549488 0.000000 10 H 2.105120 6.549488 7.606911 1.853294 0.000000 11 H 2.732978 3.641061 4.210284 2.952076 3.972428 12 H 2.732978 2.432624 3.691218 4.006797 4.458877 13 H 2.148263 2.952076 3.972428 3.641061 4.210284 14 H 2.148263 4.006797 4.458877 2.432624 3.691218 15 H 1.070000 4.661157 6.057696 3.052261 2.425200 16 H 4.473243 3.052261 2.425200 4.661157 6.057696 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 3.024610 2.468846 0.000000 14 H 2.468846 3.024610 1.747303 0.000000 15 H 3.471114 2.968226 2.483995 3.067328 0.000000 16 H 2.483995 3.067328 3.471114 2.968226 5.223932 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 2.817782 -0.192244 -0.222686 2 6 0 -2.817782 0.192244 0.222686 3 6 0 -1.827686 -0.564169 -0.310340 4 6 0 -0.456578 0.066679 -0.616434 5 6 0 0.456578 -0.066679 0.616434 6 6 0 1.827686 0.564169 0.310340 7 1 0 -2.646861 1.227787 0.430862 8 1 0 -3.770435 -0.246072 0.435361 9 1 0 2.646861 -1.227787 -0.430862 10 1 0 3.770435 0.246072 -0.435361 11 1 0 -0.009545 -0.437529 -1.447599 12 1 0 -0.585422 1.101861 -0.854547 13 1 0 0.009545 0.437529 1.447599 14 1 0 0.585422 -1.101861 0.854547 15 1 0 1.998607 1.599711 0.518516 16 1 0 -1.998607 -1.599711 -0.518516 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781214 1.4814250 1.4308005 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816344995 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.682792770 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (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) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 -0.000001 -0.000057 0.000046 -0.089784 0.525242 2 C -0.000001 5.224010 0.525242 -0.089784 0.000046 -0.000057 3 C -0.000057 0.525242 5.308908 0.272702 -0.089980 0.005603 4 C 0.000046 -0.089784 0.272702 5.464798 0.228475 -0.089980 5 C -0.089784 0.000046 -0.089980 0.228475 5.464798 0.272702 6 C 0.525242 -0.000057 0.005603 -0.089980 0.272702 5.308908 7 H 0.000000 0.400323 -0.054357 -0.001955 0.000287 -0.000009 8 H 0.000000 0.394136 -0.050236 0.002482 -0.000052 0.000001 9 H 0.400323 0.000000 -0.000009 0.000287 -0.001955 -0.054357 10 H 0.394136 0.000000 0.000001 -0.000052 0.002482 -0.050236 11 H 0.002371 0.002573 -0.041896 0.385362 -0.045927 -0.000584 12 H 0.000362 -0.000156 -0.044343 0.393246 -0.045782 0.000097 13 H 0.002573 0.002371 -0.000584 -0.045927 0.385362 -0.041896 14 H -0.000156 0.000362 0.000097 -0.045782 0.393246 -0.044343 15 H -0.039499 0.000002 -0.000038 0.001006 -0.030732 0.399712 16 H 0.000002 -0.039499 0.399712 -0.030732 0.001006 -0.000038 7 8 9 10 11 12 1 C 0.000000 0.000000 0.400323 0.394136 0.002371 0.000362 2 C 0.400323 0.394136 0.000000 0.000000 0.002573 -0.000156 3 C -0.054357 -0.050236 -0.000009 0.000001 -0.041896 -0.044343 4 C -0.001955 0.002482 0.000287 -0.000052 0.385362 0.393246 5 C 0.000287 -0.000052 -0.001955 0.002482 -0.045927 -0.045782 6 C -0.000009 0.000001 -0.054357 -0.050236 -0.000584 0.000097 7 H 0.464663 -0.018968 0.000000 0.000000 0.000056 0.001547 8 H -0.018968 0.463025 0.000000 0.000000 -0.000052 0.000046 9 H 0.000000 0.000000 0.464663 -0.018968 0.000379 0.000008 10 H 0.000000 0.000000 -0.018968 0.463025 -0.000016 -0.000002 11 H 0.000056 -0.000052 0.000379 -0.000016 0.490856 -0.021018 12 H 0.001547 0.000046 0.000008 -0.000002 -0.021018 0.484753 13 H 0.000379 -0.000016 0.000056 -0.000052 0.003177 -0.000956 14 H 0.000008 -0.000002 0.001547 0.000046 -0.000956 0.002953 15 H 0.000000 0.000000 0.001980 -0.001311 0.000094 0.000419 16 H 0.001980 -0.001311 0.000000 0.000000 -0.001198 0.001585 13 14 15 16 1 C 0.002573 -0.000156 -0.039499 0.000002 2 C 0.002371 0.000362 0.000002 -0.039499 3 C -0.000584 0.000097 -0.000038 0.399712 4 C -0.045927 -0.045782 0.001006 -0.030732 5 C 0.385362 0.393246 -0.030732 0.001006 6 C -0.041896 -0.044343 0.399712 -0.000038 7 H 0.000379 0.000008 0.000000 0.001980 8 H -0.000016 -0.000002 0.000000 -0.001311 9 H 0.000056 0.001547 0.001980 0.000000 10 H -0.000052 0.000046 -0.001311 0.000000 11 H 0.003177 -0.000956 0.000094 -0.001198 12 H -0.000956 0.002953 0.000419 0.001585 13 H 0.490856 -0.021018 -0.001198 0.000094 14 H -0.021018 0.484753 0.001585 0.000419 15 H -0.001198 0.001585 0.444470 0.000000 16 H 0.000094 0.000419 0.000000 0.444470 Mulliken charges: 1 1 C -0.419567 2 C -0.419567 3 C -0.230766 4 C -0.444192 5 C -0.444192 6 C -0.230766 7 H 0.206047 8 H 0.210947 9 H 0.206047 10 H 0.210947 11 H 0.226779 12 H 0.227241 13 H 0.226779 14 H 0.227241 15 H 0.223511 16 H 0.223511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 2 C -0.002573 3 C -0.007255 4 C 0.009828 5 C 0.009828 6 C -0.007255 Electronic spatial extent (au): = 864.3496 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= -39.4919 YY= -36.0462 ZZ= -41.7876 XY= 0.6575 XZ= -1.6594 YZ= 1.6136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3833 YY= 3.0624 ZZ= -2.6790 XY= 0.6575 XZ= -1.6594 YZ= 1.6136 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= -949.9267 YYYY= -96.0185 ZZZZ= -107.6957 XXXY= 2.1775 XXXZ= -35.5499 YYYX= -12.8226 YYYZ= -6.1265 ZZZX= -2.0997 ZZZY= -7.7073 XXYY= -171.6864 XXZZ= -203.2665 YYZZ= -34.7113 XXYZ= 3.2728 YYXZ= 0.8536 ZZXY= -6.0253 N-N= 2.138816344995D+02 E-N=-9.658678909011D+02 KE= 2.311264549815D+02 Symmetry AG KE= 1.170932928895D+02 Symmetry AU KE= 1.140331620920D+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 -0.034864165 0.036483714 0.021015939 2 6 0.034864165 -0.036483714 -0.021015939 3 6 -0.025985437 0.046125588 0.014181952 4 6 -0.021123885 -0.018814927 0.012868510 5 6 0.021123885 0.018814927 -0.012868510 6 6 0.025985437 -0.046125588 -0.014181952 7 1 -0.004359947 0.003006393 0.000974939 8 1 -0.003306038 0.003731174 0.003304579 9 1 0.004359947 -0.003006393 -0.000974939 10 1 0.003306038 -0.003731174 -0.003304579 11 1 0.006041017 -0.001781861 -0.007599346 12 1 -0.001054221 0.008358984 -0.003970583 13 1 -0.006041017 0.001781861 0.007599346 14 1 0.001054221 -0.008358984 0.003970583 15 1 -0.003088280 0.003242791 0.000653860 16 1 0.003088280 -0.003242791 -0.000653860 ------------------------------------------------------------------- Cartesian Forces: Max 0.046125588 RMS 0.017353457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056464 RMS 0.008787303 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722925D-02 EMin= 2.36824072D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634183 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 4.04D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R2 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R3 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R4 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R5 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R6 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R9 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 R10 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R11 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R12 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R13 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R14 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R15 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 A1 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A2 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A3 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A4 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A5 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A6 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A7 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A8 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A9 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A10 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A11 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A12 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A13 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A14 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A15 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A16 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A17 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A18 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A19 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A20 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A21 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A22 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A23 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A24 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 D1 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D2 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 D3 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D4 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D5 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D6 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 D7 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D8 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D9 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D10 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D11 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D12 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D13 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D14 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D17 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D18 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D21 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D22 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D25 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D26 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D27 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D28 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D29 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.166453 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.843325 -0.186583 -0.205874 2 6 0 -2.843325 0.186583 0.205874 3 6 0 -1.852870 -0.512711 -0.300656 4 6 0 -0.483007 0.078410 -0.604378 5 6 0 0.483007 -0.078410 0.604379 6 6 0 1.852870 0.512711 0.300656 7 1 0 -2.734944 1.237539 0.394831 8 1 0 -3.785223 -0.268914 0.443230 9 1 0 2.734944 -1.237539 -0.394831 10 1 0 3.785223 0.268914 -0.443230 11 1 0 -0.041796 -0.422332 -1.456927 12 1 0 -0.598461 1.126420 -0.849515 13 1 0 0.041796 0.422332 1.456927 14 1 0 0.598461 -1.126420 0.849515 15 1 0 1.987921 1.561364 0.488104 16 1 0 -1.987921 -1.561364 -0.488103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.713736 0.000000 3 C 4.708459 1.313996 0.000000 4 C 3.360582 2.497861 1.522562 0.000000 5 C 2.497861 3.360582 2.542445 1.555272 0.000000 6 C 1.313996 4.708459 3.891732 2.542445 1.522562 7 H 5.788441 1.073294 2.079696 2.722722 3.482936 8 H 6.660762 1.072841 2.084896 3.481773 4.275517 9 H 1.073294 5.788441 4.645673 3.482936 2.722722 10 H 1.072841 6.660762 5.693800 4.275517 3.481773 11 H 3.153511 3.314250 2.150610 1.082705 2.154688 12 H 3.739538 2.652651 2.135777 1.082473 2.176005 13 H 3.314250 3.153511 2.748302 2.154688 1.082705 14 H 2.652651 3.739538 2.776429 2.176005 1.082473 15 H 2.066069 5.030966 4.435720 3.081908 2.228709 16 H 5.030966 2.066069 1.073801 2.228709 3.081908 6 7 8 9 10 6 C 0.000000 7 H 4.645673 0.000000 8 H 5.693800 1.837071 0.000000 9 H 2.079696 6.055514 6.644784 0.000000 10 H 2.084896 6.644784 7.641120 1.837071 0.000000 11 H 2.748302 3.665682 4.200878 3.082676 4.018889 12 H 2.776429 2.474935 3.711280 4.111767 4.485205 13 H 2.150610 3.082676 4.018889 3.665682 4.200878 14 H 2.135777 4.111767 4.485205 2.474935 3.711280 15 H 1.073801 4.734872 6.056494 3.028445 2.401687 16 H 4.435720 3.028445 2.401687 4.734872 6.056494 11 12 13 14 15 11 H 0.000000 12 H 1.754269 0.000000 13 H 3.034962 2.495064 0.000000 14 H 2.495064 3.065064 1.754269 0.000000 15 H 3.440632 2.944108 2.454266 3.047196 0.000000 16 H 2.454266 3.047196 3.440632 2.944108 5.148955 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 2.843325 -0.186583 -0.205874 2 6 0 -2.843325 0.186583 0.205874 3 6 0 -1.852870 -0.512711 -0.300656 4 6 0 -0.483007 0.078410 -0.604378 5 6 0 0.483007 -0.078410 0.604378 6 6 0 1.852870 0.512711 0.300656 7 1 0 -2.734944 1.237539 0.394831 8 1 0 -3.785223 -0.268914 0.443230 9 1 0 2.734944 -1.237539 -0.394831 10 1 0 3.785223 0.268914 -0.443230 11 1 0 -0.041796 -0.422332 -1.456927 12 1 0 -0.598461 1.126420 -0.849515 13 1 0 0.041796 0.422332 1.456927 14 1 0 0.598461 -1.126420 0.849515 15 1 0 1.987921 1.561364 0.488103 16 1 0 -1.987921 -1.561364 -0.488103 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933538 1.4502581 1.4100082 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884141603 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002900 0.000104 0.002203 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=5820854. 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(RHF) = -231.690191656 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 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 0.000778999 0.000897244 0.000672077 2 6 -0.000778999 -0.000897244 -0.000672077 3 6 0.006573701 0.002108910 -0.000172147 4 6 -0.005073298 -0.005025797 0.001065403 5 6 0.005073298 0.005025797 -0.001065403 6 6 -0.006573701 -0.002108910 0.000172147 7 1 -0.002608319 0.001283886 0.001233158 8 1 -0.001116300 0.002087417 0.000457433 9 1 0.002608319 -0.001283886 -0.001233158 10 1 0.001116300 -0.002087417 -0.000457433 11 1 0.000096249 0.000946106 -0.001296745 12 1 0.002226735 0.001406378 0.000129385 13 1 -0.000096249 -0.000946106 0.001296745 14 1 -0.002226735 -0.001406378 -0.000129385 15 1 -0.002018334 0.001860111 -0.000100720 16 1 0.002018334 -0.001860111 0.000100720 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573701 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103999 RMS 0.001802285 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042247D-03 EMin= 2.34382057D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375073 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R2 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R3 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R4 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R5 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R6 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R9 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R10 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R11 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R12 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R13 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R14 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R15 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 A1 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A2 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A3 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A4 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A5 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A6 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A7 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A8 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A9 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A10 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A11 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A13 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A14 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A15 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A16 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A17 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A18 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A19 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A20 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A21 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A22 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A23 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A24 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 D1 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D2 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D3 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D4 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D5 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D6 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D7 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D8 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D9 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D10 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D11 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D12 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D13 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D14 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D17 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D18 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D21 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D22 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D25 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D26 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D27 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D28 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D29 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.212770 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887797 -0.198305 -0.183078 2 6 0 -2.887797 0.198305 0.183078 3 6 0 -1.853939 -0.487731 -0.253774 4 6 0 -0.505322 0.114219 -0.578931 5 6 0 0.505322 -0.114219 0.578931 6 6 0 1.853939 0.487731 0.253774 7 1 0 -2.847537 1.265626 0.308217 8 1 0 -3.821782 -0.272563 0.424151 9 1 0 2.847537 -1.265626 -0.308217 10 1 0 3.821782 0.272563 -0.424151 11 1 0 -0.097736 -0.336246 -1.477654 12 1 0 -0.607368 1.179053 -0.761773 13 1 0 0.097736 0.336246 1.477654 14 1 0 0.607368 -1.179053 0.761773 15 1 0 1.934154 1.553795 0.379397 16 1 0 -1.934154 -1.553795 -0.379397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.800764 0.000000 3 C 4.751087 1.315426 0.000000 4 C 3.430398 2.502782 1.512230 0.000000 5 C 2.502782 3.430398 2.529629 1.553779 0.000000 6 C 1.315426 4.751087 3.867492 2.529629 1.512230 7 H 5.939573 1.075386 2.092207 2.756581 3.635783 8 H 6.737410 1.073387 2.092435 3.486356 4.332765 9 H 1.075386 5.939573 4.765707 3.635783 2.756581 10 H 1.073387 6.737410 5.728951 4.332765 3.486356 11 H 3.257049 3.290625 2.145945 1.084780 2.154649 12 H 3.801077 2.656119 2.142468 1.085226 2.169820 13 H 3.290625 3.257049 2.736022 2.154649 1.084780 14 H 2.656119 3.801077 2.750872 2.169820 1.085226 15 H 2.072599 5.012694 4.349526 2.990286 2.205367 16 H 5.012694 2.072599 1.076433 2.205367 2.990286 6 7 8 9 10 6 C 0.000000 7 H 4.765707 0.000000 8 H 5.728951 1.824450 0.000000 9 H 2.092207 6.262675 6.782503 0.000000 10 H 2.092435 6.782503 7.709789 1.824450 0.000000 11 H 2.736022 3.649210 4.182037 3.302418 4.104039 12 H 2.750872 2.484095 3.721029 4.256588 4.533551 13 H 2.145945 3.302418 4.104039 3.649210 4.182037 14 H 2.142468 4.256588 4.533551 2.484095 3.721029 15 H 1.076433 4.790895 6.038905 3.042403 2.418757 16 H 4.349526 3.042403 2.418757 4.790895 6.038905 11 12 13 14 15 11 H 0.000000 12 H 1.751668 0.000000 13 H 3.037153 2.494500 0.000000 14 H 2.494500 3.058994 1.751668 0.000000 15 H 3.339082 2.811056 2.461914 3.061867 0.000000 16 H 2.461914 3.061867 3.339082 2.811056 5.019630 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 2.887797 -0.198305 -0.183078 2 6 0 -2.887797 0.198305 0.183078 3 6 0 -1.853939 -0.487731 -0.253774 4 6 0 -0.505322 0.114219 -0.578931 5 6 0 0.505322 -0.114219 0.578931 6 6 0 1.853939 0.487731 0.253774 7 1 0 -2.847537 1.265626 0.308217 8 1 0 -3.821782 -0.272563 0.424151 9 1 0 2.847537 -1.265626 -0.308217 10 1 0 3.821782 0.272563 -0.424151 11 1 0 -0.097736 -0.336246 -1.477654 12 1 0 -0.607368 1.179053 -0.761773 13 1 0 0.097736 0.336246 1.477654 14 1 0 0.607368 -1.179053 0.761773 15 1 0 1.934154 1.553795 0.379397 16 1 0 -1.934154 -1.553795 -0.379397 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802816 1.4146248 1.3897488 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222182667 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000189 -0.000914 0.002070 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=5820854. 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(RHF) = -231.691742973 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 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 0.001363697 -0.000969495 0.000561571 2 6 -0.001363697 0.000969495 -0.000561571 3 6 0.001723770 0.000058421 -0.001275378 4 6 -0.000804137 0.000598282 -0.000260068 5 6 0.000804137 -0.000598282 0.000260068 6 6 -0.001723770 -0.000058421 0.001275378 7 1 0.000115291 -0.000358686 0.000178681 8 1 0.000090112 -0.000120107 0.000158585 9 1 -0.000115291 0.000358686 -0.000178681 10 1 -0.000090112 0.000120107 -0.000158585 11 1 -0.000616221 0.000251808 -0.000040941 12 1 0.000112317 -0.000318079 0.000527605 13 1 0.000616221 -0.000251808 0.000040941 14 1 -0.000112317 0.000318079 -0.000527605 15 1 -0.000307868 0.000176290 -0.001099130 16 1 0.000307868 -0.000176290 0.001099130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723770 RMS 0.000682552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091785 RMS 0.000381389 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 Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48769377D-04 EMin= 1.67936632D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832632 RMS(Int)= 0.00796056 Iteration 2 RMS(Cart)= 0.00865465 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 4.23D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R2 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R3 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R4 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R5 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R6 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R9 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R10 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R11 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R12 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R13 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R14 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R15 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 A1 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A2 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A3 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A4 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A5 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A6 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A7 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A8 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A9 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A10 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A11 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A12 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A13 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A14 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A15 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A16 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A17 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A18 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A19 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A20 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A21 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A22 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A23 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A24 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 D1 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D2 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D3 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D4 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D5 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D6 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 D7 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D8 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D9 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D10 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D11 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D12 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D13 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D14 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D17 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D18 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D21 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D22 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D25 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D26 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D27 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D28 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D29 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.306983 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942836 -0.211164 -0.138590 2 6 0 -2.942836 0.211164 0.138590 3 6 0 -1.862312 -0.457841 -0.204639 4 6 0 -0.533226 0.167423 -0.540699 5 6 0 0.533226 -0.167423 0.540699 6 6 0 1.862312 0.457841 0.204640 7 1 0 -2.961668 1.285740 0.171178 8 1 0 -3.857449 -0.282175 0.408226 9 1 0 2.961668 -1.285740 -0.171178 10 1 0 3.857448 0.282175 -0.408225 11 1 0 -0.176377 -0.205193 -1.495064 12 1 0 -0.632910 1.244733 -0.625853 13 1 0 0.176377 0.205193 1.495064 14 1 0 0.632910 -1.244733 0.625853 15 1 0 1.882217 1.534743 0.216949 16 1 0 -1.882217 -1.534743 -0.216949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.907311 0.000000 3 C 4.811928 1.316399 0.000000 4 C 3.519663 2.503910 1.506771 0.000000 5 C 2.503910 3.519663 2.525564 1.555270 0.000000 6 C 1.316399 4.811928 3.857305 2.525564 1.506771 7 H 6.099167 1.075234 2.095208 2.766718 3.802961 8 H 6.822604 1.073593 2.094525 3.486122 4.394171 9 H 1.075234 6.099167 4.894621 3.802961 2.766718 10 H 1.073593 6.822604 5.771025 4.394171 3.486122 11 H 3.401404 3.239672 2.138083 1.084895 2.156223 12 H 3.891403 2.643558 2.141870 1.085258 2.171382 13 H 3.239672 3.401404 2.735847 2.156223 1.084895 14 H 2.643558 3.891403 2.745004 2.171382 1.085258 15 H 2.073526 5.003912 4.262584 2.877145 2.195895 16 H 5.003912 2.073526 1.077156 2.195895 2.877145 6 7 8 9 10 6 C 0.000000 7 H 4.894621 0.000000 8 H 5.771025 1.821256 0.000000 9 H 2.095208 6.466500 6.916878 0.000000 10 H 2.094525 6.916878 7.778478 1.821256 0.000000 11 H 2.735847 3.571706 4.144722 3.573176 4.206007 12 H 2.745004 2.461718 3.714622 4.419390 4.597520 13 H 2.138083 3.573176 4.206007 3.571706 4.144722 14 H 2.141870 4.419390 4.597520 2.461718 3.714622 15 H 1.077156 4.850497 6.023416 3.044828 2.421014 16 H 4.262584 3.044828 2.421014 4.850497 6.023416 11 12 13 14 15 11 H 0.000000 12 H 1.751067 0.000000 13 H 3.038704 2.496774 0.000000 14 H 2.496774 3.060475 1.751067 0.000000 15 H 3.193145 2.668386 2.512204 3.074647 0.000000 16 H 2.512204 3.074647 3.193145 2.668386 4.876574 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 2.942836 -0.211164 -0.138590 2 6 0 -2.942836 0.211164 0.138590 3 6 0 -1.862312 -0.457841 -0.204640 4 6 0 -0.533226 0.167423 -0.540699 5 6 0 0.533226 -0.167423 0.540699 6 6 0 1.862312 0.457841 0.204640 7 1 0 -2.961668 1.285740 0.171178 8 1 0 -3.857449 -0.282175 0.408226 9 1 0 2.961668 -1.285740 -0.171178 10 1 0 3.857449 0.282175 -0.408226 11 1 0 -0.176377 -0.205193 -1.495064 12 1 0 -0.632910 1.244733 -0.625853 13 1 0 0.176377 0.205193 1.495064 14 1 0 0.632910 -1.244733 0.625853 15 1 0 1.882217 1.534743 0.216949 16 1 0 -1.882217 -1.534743 -0.216949 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878117 1.3742053 1.3586210 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158406834 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.54D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001448 0.000236 0.002534 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=5820854. 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(RHF) = -231.692433377 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 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 0.000537830 -0.000547322 -0.000372882 2 6 -0.000537830 0.000547322 0.000372882 3 6 -0.000674425 0.000005156 0.002259789 4 6 0.001556363 0.000472926 -0.000778881 5 6 -0.001556363 -0.000472926 0.000778881 6 6 0.000674425 -0.000005156 -0.002259789 7 1 0.000679463 -0.000327176 -0.000268650 8 1 0.000177514 -0.000564343 -0.000817532 9 1 -0.000679463 0.000327176 0.000268650 10 1 -0.000177514 0.000564343 0.000817532 11 1 0.000114209 -0.000159226 -0.000394375 12 1 -0.000519887 -0.000421262 0.000390498 13 1 -0.000114209 0.000159226 0.000394375 14 1 0.000519887 0.000421262 -0.000390498 15 1 0.000389863 -0.000191832 0.000408414 16 1 -0.000389863 0.000191832 -0.000408414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259789 RMS 0.000717373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972186 RMS 0.000424384 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 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55347706D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03528978 RMS(Int)= 0.00047687 Iteration 2 RMS(Cart)= 0.00078243 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R2 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R3 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R4 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R5 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R6 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R9 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R10 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R11 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R12 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R13 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R14 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R15 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 A1 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A2 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A3 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A4 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A5 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A6 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A7 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A8 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A9 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A10 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A11 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A12 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A13 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A14 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A15 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A16 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A17 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A18 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A19 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A20 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A21 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A22 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A23 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A24 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 D1 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D2 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D3 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D4 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D5 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D6 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 D7 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D8 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D9 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D10 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D11 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D12 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D13 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D14 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D17 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D18 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D21 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D22 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D25 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D26 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D27 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D28 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D29 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.081526 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961796 -0.213613 -0.133108 2 6 0 -2.961796 0.213613 0.133108 3 6 0 -1.868654 -0.452348 -0.170608 4 6 0 -0.545241 0.177797 -0.524733 5 6 0 0.545241 -0.177797 0.524733 6 6 0 1.868654 0.452348 0.170608 7 1 0 -2.988907 1.287930 0.135838 8 1 0 -3.880224 -0.284662 0.379273 9 1 0 2.988907 -1.287930 -0.135838 10 1 0 3.880224 0.284662 -0.379273 11 1 0 -0.211069 -0.174164 -1.495732 12 1 0 -0.650843 1.255774 -0.582711 13 1 0 0.211069 0.174164 1.495732 14 1 0 0.650843 -1.255774 0.582712 15 1 0 1.884880 1.529155 0.175242 16 1 0 -1.884880 -1.529155 -0.175242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.944941 0.000000 3 C 4.836491 1.315563 0.000000 4 C 3.550476 2.504750 1.507948 0.000000 5 C 2.504750 3.550476 2.527008 1.554663 0.000000 6 C 1.315563 4.836491 3.860360 2.527008 1.507948 7 H 6.143112 1.074662 2.092234 2.764100 3.845750 8 H 6.861546 1.073492 2.092104 3.486144 4.429144 9 H 1.074662 6.143112 4.929026 3.845750 2.764100 10 H 1.073492 6.861546 5.799683 4.429144 3.486144 11 H 3.453313 3.220246 2.140310 1.085535 2.157382 12 H 3.925863 2.634198 2.137890 1.084688 2.170755 13 H 3.220246 3.453313 2.737600 2.157382 1.085535 14 H 2.634198 3.925863 2.749700 2.170755 1.084688 15 H 2.071731 5.022220 4.258520 2.867338 2.197831 16 H 5.022220 2.071731 1.076939 2.197831 2.867338 6 7 8 9 10 6 C 0.000000 7 H 4.929026 0.000000 8 H 5.799683 1.823938 0.000000 9 H 2.092234 6.514837 6.961094 0.000000 10 H 2.092104 6.961094 7.818188 1.823938 0.000000 11 H 2.737600 3.537812 4.121959 3.650977 4.265639 12 H 2.749700 2.446198 3.705031 4.462948 4.638428 13 H 2.140310 3.650977 4.265639 3.537812 4.121959 14 H 2.137890 4.462948 4.638428 2.446198 3.705031 15 H 1.076939 4.879912 6.047147 3.041646 2.416122 16 H 4.258520 3.041646 2.416122 4.879912 6.047147 11 12 13 14 15 11 H 0.000000 12 H 1.752635 0.000000 13 H 3.041116 2.496538 0.000000 14 H 2.496538 3.059489 1.752635 0.000000 15 H 3.175918 2.660663 2.526131 3.073225 0.000000 16 H 2.526131 3.073225 3.175918 2.660663 4.866950 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 2.961796 -0.213613 -0.133108 2 6 0 -2.961796 0.213613 0.133108 3 6 0 -1.868654 -0.452348 -0.170608 4 6 0 -0.545241 0.177797 -0.524733 5 6 0 0.545241 -0.177797 0.524733 6 6 0 1.868654 0.452348 0.170608 7 1 0 -2.988907 1.287930 0.135838 8 1 0 -3.880224 -0.284662 0.379273 9 1 0 2.988907 -1.287930 -0.135838 10 1 0 3.880224 0.284662 -0.379273 11 1 0 -0.211069 -0.174164 -1.495732 12 1 0 -0.650843 1.255774 -0.582712 13 1 0 0.211069 0.174164 1.495732 14 1 0 0.650843 -1.255774 0.582712 15 1 0 1.884880 1.529155 0.175242 16 1 0 -1.884880 -1.529155 -0.175242 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434403 1.3612742 1.3434150 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734252194 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001568 -0.001413 0.000457 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=5820854. 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(RHF) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 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 0.000924504 -0.000589606 0.000316847 2 6 -0.000924504 0.000589606 -0.000316847 3 6 -0.000325957 -0.000672615 -0.001920403 4 6 0.000898443 -0.000189049 0.001530554 5 6 -0.000898443 0.000189049 -0.001530554 6 6 0.000325957 0.000672615 0.001920403 7 1 0.000189809 0.000031172 0.000370269 8 1 0.000250503 -0.000106521 0.000367919 9 1 -0.000189809 -0.000031172 -0.000370269 10 1 -0.000250503 0.000106521 -0.000367919 11 1 -0.000337860 -0.000223165 -0.000007064 12 1 -0.000039913 0.000037151 0.000002342 13 1 0.000337860 0.000223165 0.000007064 14 1 0.000039913 -0.000037151 -0.000002342 15 1 -0.000164892 0.000043868 -0.000571146 16 1 0.000164892 -0.000043868 0.000571146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920403 RMS 0.000633796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902978 RMS 0.000318848 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 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99865441D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230825 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R2 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R3 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R4 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R5 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R6 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R9 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R10 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R11 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R12 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R13 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R14 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R15 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 A1 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A2 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A3 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A4 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A5 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A6 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A7 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A8 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A9 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A10 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A11 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A12 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A13 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A14 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A15 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A16 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A17 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A18 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A19 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A20 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A21 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A22 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A23 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A24 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 D1 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D2 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D3 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D4 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D5 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D6 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D7 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D8 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D9 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D10 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D11 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D12 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D13 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D14 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D17 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D18 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D21 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D22 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D25 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D26 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D27 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D28 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D29 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.030421 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957338 -0.213087 -0.133505 2 6 0 -2.957338 0.213087 0.133505 3 6 0 -1.868802 -0.455870 -0.182899 4 6 0 -0.541469 0.172573 -0.529672 5 6 0 0.541469 -0.172573 0.529673 6 6 0 1.868802 0.455870 0.182900 7 1 0 -2.977064 1.287441 0.151936 8 1 0 -3.874737 -0.283737 0.385874 9 1 0 2.977064 -1.287441 -0.151936 10 1 0 3.874737 0.283737 -0.385874 11 1 0 -0.200885 -0.187035 -1.495611 12 1 0 -0.647819 1.249908 -0.596874 13 1 0 0.200885 0.187035 1.495611 14 1 0 0.647819 -1.249908 0.596874 15 1 0 1.887827 1.532615 0.188984 16 1 0 -1.887827 -1.532615 -0.188984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.936018 0.000000 3 C 4.832495 1.316255 0.000000 4 C 3.542221 2.505567 1.508975 0.000000 5 C 2.505567 3.542221 2.529312 1.553735 0.000000 6 C 1.316255 4.832495 3.864552 2.529312 1.508975 7 H 6.127821 1.074692 2.092724 2.763991 3.828107 8 H 6.852152 1.073380 2.092106 3.486706 4.419944 9 H 1.074692 6.127821 4.916796 3.828107 2.763991 10 H 1.073380 6.852152 5.794519 4.419944 3.486706 11 H 3.439533 3.226786 2.139493 1.085519 2.157098 12 H 3.918191 2.634830 2.138189 1.084656 2.169554 13 H 3.226786 3.439533 2.741228 2.157098 1.085519 14 H 2.634830 3.918191 2.751712 2.169554 1.084656 15 H 2.072518 5.021938 4.266689 2.875354 2.199185 16 H 5.021938 2.072518 1.076931 2.199185 2.875354 6 7 8 9 10 6 C 0.000000 7 H 4.916796 0.000000 8 H 5.794519 1.824594 0.000000 9 H 2.092724 6.494151 6.945778 0.000000 10 H 2.092106 6.945778 7.808455 1.824594 0.000000 11 H 2.741228 3.549036 4.128744 3.621563 4.250157 12 H 2.751712 2.446939 3.705518 4.447009 4.629418 13 H 2.139493 3.621563 4.250157 3.549036 4.128744 14 H 2.138189 4.447009 4.629418 2.446939 3.705518 15 H 1.076931 4.871207 6.045250 3.042265 2.416189 16 H 4.266689 3.042265 2.416189 4.871207 6.045250 11 12 13 14 15 11 H 0.000000 12 H 1.752793 0.000000 13 H 3.041177 2.495695 0.000000 14 H 2.495695 3.058233 1.752793 0.000000 15 H 3.187127 2.669643 2.522625 3.073505 0.000000 16 H 2.522625 3.073505 3.187127 2.669643 4.877916 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 2.957338 -0.213087 -0.133505 2 6 0 -2.957338 0.213087 0.133505 3 6 0 -1.868802 -0.455870 -0.182899 4 6 0 -0.541469 0.172573 -0.529672 5 6 0 0.541469 -0.172573 0.529672 6 6 0 1.868802 0.455870 0.182899 7 1 0 -2.977064 1.287441 0.151936 8 1 0 -3.874737 -0.283737 0.385874 9 1 0 2.977064 -1.287441 -0.151936 10 1 0 3.874737 0.283737 -0.385874 11 1 0 -0.200885 -0.187035 -1.495611 12 1 0 -0.647819 1.249908 -0.596874 13 1 0 0.200885 0.187035 1.495611 14 1 0 0.647819 -1.249908 0.596874 15 1 0 1.887827 1.532615 0.188984 16 1 0 -1.887827 -1.532615 -0.188984 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889951 1.3636990 1.3465956 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729203066 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000598 -0.000211 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=5820854. 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(RHF) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 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 -0.000162159 -0.000019170 -0.000114776 2 6 0.000162159 0.000019170 0.000114776 3 6 -0.000074681 0.000020069 -0.000108774 4 6 0.000256037 0.000056018 0.000442391 5 6 -0.000256037 -0.000056018 -0.000442391 6 6 0.000074681 -0.000020069 0.000108774 7 1 -0.000007269 -0.000021434 -0.000108705 8 1 0.000022587 -0.000027785 0.000001662 9 1 0.000007269 0.000021434 0.000108705 10 1 -0.000022587 0.000027785 -0.000001662 11 1 -0.000077392 -0.000023216 0.000002442 12 1 -0.000064340 0.000064940 -0.000086688 13 1 0.000077392 0.000023216 -0.000002442 14 1 0.000064340 -0.000064940 0.000086688 15 1 -0.000007943 0.000004959 0.000033268 16 1 0.000007943 -0.000004959 -0.000033268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442391 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291073 RMS 0.000065919 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 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69039536D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122412 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R2 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R3 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R4 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R5 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R6 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R9 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R10 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R11 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R12 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R13 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R14 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R15 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 A1 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A2 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A3 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A4 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A5 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A6 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A7 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A8 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A9 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A10 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A11 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A12 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A13 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A14 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A15 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A16 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A17 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A18 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A19 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A20 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A21 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A22 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A23 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A24 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 D1 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D2 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D3 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D4 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D5 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D6 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D7 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D8 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D9 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D10 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D11 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D12 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D13 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D14 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D17 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D18 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D21 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D22 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D25 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D26 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D27 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D28 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D29 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004532 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182690 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874241 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874241 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935588 0.000000 3 C 4.832011 1.316176 0.000000 4 C 3.542041 2.505137 1.508824 0.000000 5 C 2.505137 3.542041 2.528766 1.553167 0.000000 6 C 1.316176 4.832011 3.863947 2.528766 1.508824 7 H 6.128060 1.074661 2.092593 2.763375 3.829143 8 H 6.851472 1.073365 2.091875 3.486233 4.419448 9 H 1.074661 6.128060 4.917165 3.829143 2.763375 10 H 1.073365 6.851472 5.793814 4.419448 3.486233 11 H 3.440224 3.225478 2.138580 1.085498 2.156642 12 H 3.918553 2.634298 2.138128 1.084743 2.169902 13 H 3.225478 3.440224 2.741308 2.156642 1.085498 14 H 2.634298 3.918553 2.751806 2.169902 1.084743 15 H 2.072610 5.020859 4.265488 2.873890 2.199103 16 H 5.020859 2.072610 1.076939 2.199103 2.873890 6 7 8 9 10 6 C 0.000000 7 H 4.917165 0.000000 8 H 5.793814 1.824729 0.000000 9 H 2.092593 6.494985 6.945643 0.000000 10 H 2.091875 6.945643 7.807583 1.824729 0.000000 11 H 2.741308 3.546889 4.127450 3.624258 4.250481 12 H 2.751806 2.445969 3.704988 4.448441 4.629387 13 H 2.138580 3.624258 4.250481 3.546889 4.127450 14 H 2.138128 4.448441 4.629387 2.445969 3.704988 15 H 1.076939 4.870950 6.044064 3.042269 2.416114 16 H 4.265488 3.042269 2.416114 4.870950 6.044064 11 12 13 14 15 11 H 0.000000 12 H 1.752754 0.000000 13 H 3.040805 2.496013 0.000000 14 H 2.496013 3.059078 1.752754 0.000000 15 H 3.186036 2.668605 2.522214 3.073543 0.000000 16 H 2.522214 3.073543 3.186036 2.668605 4.876297 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 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182691 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874241 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874241 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951840391 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000031 0.000028 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (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) (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=5820854. 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(RHF) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 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 0.000001387 0.000031506 0.000086034 2 6 -0.000001387 -0.000031506 -0.000086034 3 6 -0.000038159 0.000046036 0.000091496 4 6 0.000094801 -0.000083646 0.000059088 5 6 -0.000094801 0.000083646 -0.000059088 6 6 0.000038159 -0.000046036 -0.000091496 7 1 0.000009895 -0.000008286 0.000036828 8 1 -0.000011497 0.000005590 0.000011804 9 1 -0.000009895 0.000008286 -0.000036828 10 1 0.000011497 -0.000005590 -0.000011804 11 1 0.000023013 0.000020592 -0.000043649 12 1 0.000002650 -0.000000359 -0.000006251 13 1 -0.000023013 -0.000020592 0.000043649 14 1 -0.000002650 0.000000359 0.000006251 15 1 -0.000006035 -0.000006471 0.000004021 16 1 0.000006035 0.000006471 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094801 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109941 RMS 0.000021751 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99943177D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16599 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 9.16D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R2 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R3 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R4 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R5 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R6 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R9 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R10 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R11 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R12 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R13 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R14 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R15 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 A1 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A2 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A3 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A4 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A5 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A6 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A7 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A8 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A9 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A10 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A11 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A13 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A14 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A15 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A16 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A17 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A18 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A19 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A20 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A21 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A22 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A23 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A24 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 D1 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D2 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D3 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D4 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D5 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D6 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D7 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D8 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D9 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D10 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D11 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D12 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D13 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D14 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D17 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D18 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D21 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D22 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D25 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D26 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D27 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D28 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D29 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326911D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3162 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0747 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5088 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0769 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5532 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0847 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0847 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0769 -DE/DX = 0.0 ! ! A1 A(6,1,9) 121.8246 -DE/DX = 0.0 ! ! A2 A(6,1,10) 121.8623 -DE/DX = 0.0 ! ! A3 A(9,1,10) 116.3127 -DE/DX = 0.0 ! ! A4 A(3,2,7) 121.8246 -DE/DX = 0.0 ! ! A5 A(3,2,8) 121.8623 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.3127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8019 -DE/DX = 0.0 ! ! A8 A(2,3,16) 119.6774 -DE/DX = 0.0 ! ! A9 A(4,3,16) 115.5122 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.3427 -DE/DX = 0.0 ! ! A11 A(3,4,11) 109.9689 -DE/DX = 0.0 ! ! A12 A(3,4,12) 109.9779 -DE/DX = 0.0 ! ! A13 A(5,4,11) 108.3307 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.4043 -DE/DX = 0.0 ! ! A15 A(11,4,12) 107.7302 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.3427 -DE/DX = 0.0 ! ! A17 A(4,5,13) 108.3307 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.4043 -DE/DX = 0.0 ! ! A19 A(6,5,13) 109.9689 -DE/DX = 0.0 ! ! A20 A(6,5,14) 109.9779 -DE/DX = 0.0 ! ! A21 A(13,5,14) 107.7302 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8019 -DE/DX = 0.0 ! ! A23 A(1,6,15) 119.6774 -DE/DX = 0.0 ! ! A24 A(5,6,15) 115.5122 -DE/DX = 0.0 ! ! D1 D(9,1,6,5) -1.1545 -DE/DX = 0.0 ! ! D2 D(9,1,6,15) 179.9568 -DE/DX = 0.0 ! ! D3 D(10,1,6,5) 179.0888 -DE/DX = 0.0 ! ! D4 D(10,1,6,15) 0.2001 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) 1.1545 -DE/DX = 0.0 ! ! D6 D(7,2,3,16) -179.9568 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -179.0888 -DE/DX = 0.0 ! ! D8 D(8,2,3,16) -0.2001 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 114.6261 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) -125.2923 -DE/DX = 0.0 ! ! D11 D(2,3,4,12) -6.8122 -DE/DX = 0.0 ! ! D12 D(16,3,4,5) -64.3041 -DE/DX = 0.0 ! ! D13 D(16,3,4,11) 55.7775 -DE/DX = 0.0 ! ! D14 D(16,3,4,12) 174.2576 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,13) -58.955 -DE/DX = 0.0 ! ! D17 D(3,4,5,14) 58.2281 -DE/DX = 0.0 ! ! D18 D(11,4,5,6) 58.955 -DE/DX = 0.0 ! ! D19 D(11,4,5,13) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,14) -62.8169 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) -58.2281 -DE/DX = 0.0 ! ! D22 D(12,4,5,13) 62.8169 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -114.6261 -DE/DX = 0.0 ! ! D25 D(4,5,6,15) 64.3041 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) 125.2923 -DE/DX = 0.0 ! ! D27 D(13,5,6,15) -55.7775 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) 6.8122 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) -174.2576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182690 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874241 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874241 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935588 0.000000 3 C 4.832011 1.316176 0.000000 4 C 3.542041 2.505137 1.508824 0.000000 5 C 2.505137 3.542041 2.528766 1.553167 0.000000 6 C 1.316176 4.832011 3.863947 2.528766 1.508824 7 H 6.128060 1.074661 2.092593 2.763375 3.829143 8 H 6.851472 1.073365 2.091875 3.486233 4.419448 9 H 1.074661 6.128060 4.917165 3.829143 2.763375 10 H 1.073365 6.851472 5.793814 4.419448 3.486233 11 H 3.440224 3.225478 2.138580 1.085498 2.156642 12 H 3.918553 2.634298 2.138128 1.084743 2.169902 13 H 3.225478 3.440224 2.741308 2.156642 1.085498 14 H 2.634298 3.918553 2.751806 2.169902 1.084743 15 H 2.072610 5.020859 4.265488 2.873890 2.199103 16 H 5.020859 2.072610 1.076939 2.199103 2.873890 6 7 8 9 10 6 C 0.000000 7 H 4.917165 0.000000 8 H 5.793814 1.824729 0.000000 9 H 2.092593 6.494985 6.945643 0.000000 10 H 2.091875 6.945643 7.807583 1.824729 0.000000 11 H 2.741308 3.546889 4.127450 3.624258 4.250481 12 H 2.751806 2.445969 3.704988 4.448441 4.629387 13 H 2.138580 3.624258 4.250481 3.546889 4.127450 14 H 2.138128 4.448441 4.629387 2.445969 3.704988 15 H 1.076939 4.870950 6.044064 3.042269 2.416114 16 H 4.265488 3.042269 2.416114 4.870950 6.044064 11 12 13 14 15 11 H 0.000000 12 H 1.752754 0.000000 13 H 3.040805 2.496013 0.000000 14 H 2.496013 3.059078 1.752754 0.000000 15 H 3.186036 2.668605 2.522214 3.073543 0.000000 16 H 2.522214 3.073543 3.186036 2.668605 4.876297 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 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182691 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874241 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874241 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (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) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195600 0.000000 -0.000055 0.000756 -0.080130 0.544539 2 C 0.000000 5.195600 0.544539 -0.080130 0.000756 -0.000055 3 C -0.000055 0.544539 5.268918 0.273799 -0.082152 0.004458 4 C 0.000756 -0.080130 0.273799 5.462846 0.234723 -0.082152 5 C -0.080130 0.000756 -0.082152 0.234723 5.462846 0.273799 6 C 0.544539 -0.000055 0.004458 -0.082152 0.273799 5.268918 7 H 0.000000 0.399803 -0.054800 -0.001949 0.000056 -0.000001 8 H 0.000000 0.396011 -0.051146 0.002628 -0.000070 0.000001 9 H 0.399803 0.000000 -0.000001 0.000056 -0.001949 -0.054800 10 H 0.396011 0.000000 0.000001 -0.000070 0.002628 -0.051146 11 H 0.000921 0.000956 -0.045537 0.382627 -0.049128 0.000962 12 H 0.000182 0.001782 -0.049618 0.391660 -0.043475 -0.000101 13 H 0.000956 0.000921 0.000962 -0.049128 0.382627 -0.045537 14 H 0.001782 0.000182 -0.000101 -0.043475 0.391660 -0.049618 15 H -0.040978 0.000002 -0.000032 -0.000138 -0.040138 0.398249 16 H 0.000002 -0.040978 0.398249 -0.040138 -0.000138 -0.000032 7 8 9 10 11 12 1 C 0.000000 0.000000 0.399803 0.396011 0.000921 0.000182 2 C 0.399803 0.396011 0.000000 0.000000 0.000956 0.001782 3 C -0.054800 -0.051146 -0.000001 0.000001 -0.045537 -0.049618 4 C -0.001949 0.002628 0.000056 -0.000070 0.382627 0.391660 5 C 0.000056 -0.000070 -0.001949 0.002628 -0.049128 -0.043475 6 C -0.000001 0.000001 -0.054800 -0.051146 0.000962 -0.000101 7 H 0.469523 -0.021665 0.000000 0.000000 0.000058 0.002262 8 H -0.021665 0.466157 0.000000 0.000000 -0.000059 0.000055 9 H 0.000000 0.000000 0.469523 -0.021665 0.000062 0.000003 10 H 0.000000 0.000000 -0.021665 0.466157 -0.000010 0.000000 11 H 0.000058 -0.000059 0.000062 -0.000010 0.501005 -0.022558 12 H 0.002262 0.000055 0.000003 0.000000 -0.022558 0.499209 13 H 0.000062 -0.000010 0.000058 -0.000059 0.003368 -0.001042 14 H 0.000003 0.000000 0.002262 0.000055 -0.001042 0.002810 15 H 0.000000 0.000000 0.002309 -0.002115 0.000209 0.001402 16 H 0.002309 -0.002115 0.000000 0.000000 -0.000554 0.002210 13 14 15 16 1 C 0.000956 0.001782 -0.040978 0.000002 2 C 0.000921 0.000182 0.000002 -0.040978 3 C 0.000962 -0.000101 -0.000032 0.398249 4 C -0.049128 -0.043475 -0.000138 -0.040138 5 C 0.382627 0.391660 -0.040138 -0.000138 6 C -0.045537 -0.049618 0.398249 -0.000032 7 H 0.000062 0.000003 0.000000 0.002309 8 H -0.000010 0.000000 0.000000 -0.002115 9 H 0.000058 0.002262 0.002309 0.000000 10 H -0.000059 0.000055 -0.002115 0.000000 11 H 0.003368 -0.001042 0.000209 -0.000554 12 H -0.001042 0.002810 0.001402 0.002210 13 H 0.501005 -0.022558 -0.000554 0.000209 14 H -0.022558 0.499209 0.002210 0.001402 15 H -0.000554 0.002210 0.459279 0.000000 16 H 0.000209 0.001402 0.000000 0.459279 Mulliken charges: 1 1 C -0.419389 2 C -0.419389 3 C -0.207483 4 C -0.451916 5 C -0.451916 6 C -0.207483 7 H 0.204340 8 H 0.210213 9 H 0.204340 10 H 0.210213 11 H 0.228722 12 H 0.215218 13 H 0.228722 14 H 0.215218 15 H 0.220296 16 H 0.220296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 2 C -0.004837 3 C 0.012812 4 C -0.007976 5 C -0.007976 6 C 0.012812 Electronic spatial extent (au): = 910.1983 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= -38.8843 YY= -36.1974 ZZ= -42.1053 XY= -0.0294 XZ= -1.6108 YZ= 0.2851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1780 YY= 2.8649 ZZ= -3.0429 XY= -0.0294 XZ= -1.6108 YZ= 0.2851 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= -1017.3351 YYYY= -93.2447 ZZZZ= -87.8683 XXXY= 3.5021 XXXZ= -38.0241 YYYX= -2.3949 YYYZ= 0.1603 ZZZX= -3.8921 ZZZY= 1.2083 XXYY= -183.1306 XXZZ= -218.2367 YYZZ= -33.4426 XXYZ= -0.9853 YYXZ= -1.3834 ZZXY= -0.5014 N-N= 2.130951840391D+02 E-N=-9.643653166426D+02 KE= 2.312827044295D+02 Symmetry AG KE= 1.171594909488D+02 Symmetry AU KE= 1.141232134807D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G*|C6H10|HD1311|04-Feb-201 4|0||# opt hf/3-21g* geom=connectivity||Title Card Required||0,1|C,2.9 571041444,-0.2132266044,-0.1336785837|C,-2.9571041492,0.2132266122,0.1 336787041|C,-1.8685748594,-0.455603346,-0.1826904662|C,-0.5415202867,0 .1733490558,-0.5289500103|C,0.5415202819,-0.173349048,0.5289501307|C,1 .8685748546,0.4556033539,0.1826905866|H,-2.977582233,1.2875753777,0.14 95376853|H,-3.8742414552,-0.2839126241,0.3863116505|H,2.9775822282,-1. 2875753699,-0.1495375648|H,3.8742414505,0.2839126319,-0.3863115301|H,- 0.2020133135,-0.1857616921,-1.4954288865|H,-0.648209592,1.2507648547,- 0.5957359309|H,0.2020133087,0.1857616999,1.4954290069|H,0.6482095872,- 1.2507648468,0.5957360513|H,1.887059152,1.5323690933,0.1882058485|H,-1 .8870591568,-1.5323690855,-0.188205728||Version=EM64W-G09RevD.01|State =1-AG|HF=-231.6925352|RMSD=6.099e-009|RMSF=4.313e-005|Dipole=0.,0.,0.| Quadrupole=0.1323457,2.1300124,-2.2623581,-0.0218268,-1.1975792,0.2119 768|PG=CI [X(C6H10)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 16:37:10 2014.