Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3428. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_ modredundant.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(modredundant,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------------ 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=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=5,11=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 -0.03616 1.78028 0. H -0.44893 2.76757 0. C 0.25826 1.06925 1.20134 H 0.08214 1.48536 2.17372 H 0.67199 0.07931 1.15383 C 0.25826 1.06925 -1.20134 H 0.67199 0.07931 -1.15383 H 0.08214 1.48536 -2.17372 C 0.03616 -1.78028 0. H 0.44893 -2.76757 0. C -0.25826 -1.06925 1.20134 H -0.08214 -1.48536 2.17372 H -0.67199 -0.07931 1.15383 C -0.25826 -1.06925 -1.20134 H -0.67199 -0.07931 -1.15383 H -0.08214 -1.48536 -2.17372 Add virtual bond connecting atoms C11 and H5 Dist= 2.79D+00. Add virtual bond connecting atoms H13 and C3 Dist= 2.79D+00. Add virtual bond connecting atoms H13 and H5 Dist= 2.56D+00. Add virtual bond connecting atoms C14 and H7 Dist= 2.79D+00. Add virtual bond connecting atoms H15 and C6 Dist= 2.79D+00. The following ModRedundant input section has been read: B 3 11 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0701 estimate D2E/DX2 ! ! R2 R(1,3) 1.4267 estimate D2E/DX2 ! ! R3 R(1,6) 1.4267 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(3,13) 1.4788 estimate D2E/DX2 ! ! R8 R(5,11) 1.4788 estimate D2E/DX2 ! ! R9 R(5,13) 1.3533 estimate D2E/DX2 ! ! R10 R(6,7) 1.074 estimate D2E/DX2 ! ! R11 R(6,8) 1.0722 estimate D2E/DX2 ! ! R12 R(6,14) 2.2 Frozen ! ! R13 R(6,15) 1.4788 estimate D2E/DX2 ! ! R14 R(7,14) 1.4788 estimate D2E/DX2 ! ! R15 R(9,10) 1.0701 estimate D2E/DX2 ! ! R16 R(9,11) 1.4267 estimate D2E/DX2 ! ! R17 R(9,14) 1.4267 estimate D2E/DX2 ! ! R18 R(11,12) 1.0722 estimate D2E/DX2 ! ! R19 R(11,13) 1.074 estimate D2E/DX2 ! ! R20 R(14,15) 1.074 estimate D2E/DX2 ! ! R21 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.643 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.643 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.7135 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.434 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.1079 estimate D2E/DX2 ! ! A6 A(1,3,13) 103.3099 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.458 estimate D2E/DX2 ! ! A8 A(4,3,13) 103.1338 estimate D2E/DX2 ! ! A9 A(3,5,11) 118.1746 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.1079 estimate D2E/DX2 ! ! A11 A(1,6,8) 122.434 estimate D2E/DX2 ! ! A12 A(1,6,15) 103.3099 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.458 estimate D2E/DX2 ! ! A14 A(7,6,15) 61.6406 estimate D2E/DX2 ! ! A15 A(8,6,15) 103.1338 estimate D2E/DX2 ! ! A16 A(6,7,14) 118.1746 estimate D2E/DX2 ! ! A17 A(10,9,11) 122.643 estimate D2E/DX2 ! ! A18 A(10,9,14) 122.643 estimate D2E/DX2 ! ! A19 A(11,9,14) 114.7135 estimate D2E/DX2 ! ! A20 A(5,11,9) 103.3099 estimate D2E/DX2 ! ! A21 A(5,11,12) 103.1338 estimate D2E/DX2 ! ! A22 A(9,11,12) 122.434 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.1079 estimate D2E/DX2 ! ! A24 A(12,11,13) 117.458 estimate D2E/DX2 ! ! A25 A(3,13,11) 118.1746 estimate D2E/DX2 ! ! A26 A(7,14,9) 103.3099 estimate D2E/DX2 ! ! A27 A(7,14,15) 61.6406 estimate D2E/DX2 ! ! A28 A(7,14,16) 103.1338 estimate D2E/DX2 ! ! A29 A(9,14,15) 120.1079 estimate D2E/DX2 ! ! A30 A(9,14,16) 122.434 estimate D2E/DX2 ! ! A31 A(15,14,16) 117.458 estimate D2E/DX2 ! ! A32 A(6,15,14) 118.1746 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0098 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9855 estimate D2E/DX2 ! ! D3 D(2,1,3,13) 115.2664 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.7768 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.2184 estimate D2E/DX2 ! ! D6 D(6,1,3,13) -64.5006 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.9855 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.0098 estimate D2E/DX2 ! ! D9 D(2,1,6,15) -115.2664 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -0.2184 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 179.7768 estimate D2E/DX2 ! ! D12 D(3,1,6,15) 64.5006 estimate D2E/DX2 ! ! D13 D(1,3,5,11) -93.5688 estimate D2E/DX2 ! ! D14 D(4,3,5,11) 86.4267 estimate D2E/DX2 ! ! D15 D(1,3,13,11) 123.0168 estimate D2E/DX2 ! ! D16 D(4,3,13,11) -108.5842 estimate D2E/DX2 ! ! D17 D(3,5,11,9) 123.0168 estimate D2E/DX2 ! ! D18 D(3,5,11,12) -108.5842 estimate D2E/DX2 ! ! D19 D(1,6,7,14) 93.5688 estimate D2E/DX2 ! ! D20 D(8,6,7,14) -86.4267 estimate D2E/DX2 ! ! D21 D(15,6,7,14) 4.1752 estimate D2E/DX2 ! ! D22 D(1,6,15,14) -123.0168 estimate D2E/DX2 ! ! D23 D(7,6,15,14) -5.7535 estimate D2E/DX2 ! ! D24 D(8,6,15,14) 108.5842 estimate D2E/DX2 ! ! D25 D(6,7,14,9) -123.0168 estimate D2E/DX2 ! ! D26 D(6,7,14,15) -5.7535 estimate D2E/DX2 ! ! D27 D(6,7,14,16) 108.5842 estimate D2E/DX2 ! ! D28 D(10,9,11,5) 115.2664 estimate D2E/DX2 ! ! D29 D(10,9,11,12) -0.0098 estimate D2E/DX2 ! ! D30 D(10,9,11,13) 179.9855 estimate D2E/DX2 ! ! D31 D(14,9,11,5) -64.5006 estimate D2E/DX2 ! ! D32 D(14,9,11,12) -179.7768 estimate D2E/DX2 ! ! D33 D(14,9,11,13) 0.2184 estimate D2E/DX2 ! ! D34 D(10,9,14,7) -115.2664 estimate D2E/DX2 ! ! D35 D(10,9,14,15) -179.9855 estimate D2E/DX2 ! ! D36 D(10,9,14,16) 0.0098 estimate D2E/DX2 ! ! D37 D(11,9,14,7) 64.5006 estimate D2E/DX2 ! ! D38 D(11,9,14,15) -0.2184 estimate D2E/DX2 ! ! D39 D(11,9,14,16) 179.7768 estimate D2E/DX2 ! ! D40 D(9,11,13,3) -93.5688 estimate D2E/DX2 ! ! D41 D(12,11,13,3) 86.4267 estimate D2E/DX2 ! ! D42 D(7,14,15,6) 4.1752 estimate D2E/DX2 ! ! D43 D(9,14,15,6) 93.5688 estimate D2E/DX2 ! ! D44 D(16,14,15,6) -86.4267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036156 1.780276 0.000000 2 1 0 -0.448931 2.767574 0.000000 3 6 0 0.258256 1.069254 1.201337 4 1 0 0.082144 1.485361 2.173716 5 1 0 0.671994 0.079310 1.153833 6 6 0 0.258256 1.069254 -1.201337 7 1 0 0.671994 0.079310 -1.153833 8 1 0 0.082144 1.485361 -2.173716 9 6 0 0.036156 -1.780276 0.000000 10 1 0 0.448931 -2.767574 0.000000 11 6 0 -0.258256 -1.069254 1.201337 12 1 0 -0.082144 -1.485361 2.173716 13 1 0 -0.671994 -0.079310 1.153833 14 6 0 -0.258256 -1.069254 -1.201337 15 1 0 -0.671994 -0.079310 -1.153833 16 1 0 -0.082144 -1.485361 -2.173716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070112 0.000000 3 C 1.426689 2.197184 0.000000 4 H 2.196818 2.578983 1.072232 0.000000 5 H 2.173959 3.132822 1.073977 1.834412 0.000000 6 C 1.426689 2.197184 2.402674 3.405164 2.588049 7 H 2.173959 3.132822 2.588049 3.660258 2.307666 8 H 2.196818 2.578983 3.405164 4.347432 3.660258 9 C 3.561287 4.573648 3.100381 3.923206 2.278965 10 H 4.573648 5.607498 4.025024 4.790307 3.079908 11 C 3.100381 4.025024 2.200000 2.754533 1.478790 12 H 3.923206 4.790307 2.754533 2.975262 2.014219 13 H 2.278965 3.079908 1.478790 2.014219 1.353316 14 C 3.100381 4.025024 3.257736 4.246518 2.780538 15 H 2.278965 3.079908 2.780538 3.753598 2.675217 16 H 3.923206 4.790307 4.246518 5.268050 3.753598 6 7 8 9 10 6 C 0.000000 7 H 1.073977 0.000000 8 H 1.072232 1.834412 0.000000 9 C 3.100381 2.278965 3.923206 0.000000 10 H 4.025024 3.079908 4.790307 1.070112 0.000000 11 C 3.257736 2.780538 4.246518 1.426689 2.197184 12 H 4.246518 3.753598 5.268050 2.196818 2.578983 13 H 2.780538 2.675217 3.753598 2.173959 3.132822 14 C 2.200000 1.478790 2.754533 1.426689 2.197184 15 H 1.478790 1.353316 2.014219 2.173959 3.132822 16 H 2.754533 2.014219 2.975262 2.196818 2.578983 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.402674 3.405164 2.588049 0.000000 15 H 2.588049 3.660258 2.307666 1.073977 0.000000 16 H 3.405164 4.347432 3.660258 1.072232 1.834412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647673 1.658677 0.000000 2 1 0 0.644009 2.728784 0.000000 3 6 0 0.647673 0.889112 1.201337 4 1 0 0.644148 1.340940 2.173716 5 1 0 0.651215 -0.183808 1.153833 6 6 0 0.647673 0.889112 -1.201337 7 1 0 0.651215 -0.183808 -1.153833 8 1 0 0.644148 1.340940 -2.173716 9 6 0 -0.647673 -1.658677 0.000000 10 1 0 -0.644009 -2.728784 0.000000 11 6 0 -0.647673 -0.889112 1.201337 12 1 0 -0.644148 -1.340940 2.173716 13 1 0 -0.651215 0.183808 1.153833 14 6 0 -0.647673 -0.889112 -1.201337 15 1 0 -0.651215 0.183808 -1.153833 16 1 0 -0.644148 -1.340940 -2.173716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1295613 3.1431216 2.0243956 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4693642926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 5.94D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.297037897 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19012 -11.19008 -11.18085 -11.18044 -11.18041 Alpha occ. eigenvalues -- -11.18007 -1.13491 -1.04279 -1.02089 -0.86505 Alpha occ. eigenvalues -- -0.85363 -0.72054 -0.68122 -0.65413 -0.64942 Alpha occ. eigenvalues -- -0.56403 -0.55764 -0.55731 -0.55240 -0.51691 Alpha occ. eigenvalues -- -0.41215 -0.31751 -0.21802 Alpha virt. eigenvalues -- 0.05399 0.17119 0.22974 0.26921 0.30396 Alpha virt. eigenvalues -- 0.34406 0.35359 0.35439 0.36028 0.37197 Alpha virt. eigenvalues -- 0.39243 0.40115 0.43995 0.47311 0.52275 Alpha virt. eigenvalues -- 0.56802 0.61463 0.82481 0.90498 0.90655 Alpha virt. eigenvalues -- 0.92368 0.99267 1.02279 1.03704 1.03785 Alpha virt. eigenvalues -- 1.05934 1.07105 1.12326 1.14043 1.18705 Alpha virt. eigenvalues -- 1.19841 1.26089 1.26767 1.30415 1.31615 Alpha virt. eigenvalues -- 1.32085 1.34369 1.38086 1.40925 1.42961 Alpha virt. eigenvalues -- 1.43403 1.58563 1.62133 1.66078 1.67232 Alpha virt. eigenvalues -- 1.82473 1.90951 2.06456 2.16241 2.25354 Alpha virt. eigenvalues -- 2.28626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.238446 0.403178 0.411493 -0.035794 -0.043709 0.411493 2 H 0.403178 0.412574 -0.028337 -0.000834 0.001199 -0.028337 3 C 0.411493 -0.028337 5.736935 0.382699 0.402310 -0.127448 4 H -0.035794 -0.000834 0.382699 0.422065 -0.017328 0.002388 5 H -0.043709 0.001199 0.402310 -0.017328 0.481439 0.003792 6 C 0.411493 -0.028337 -0.127448 0.002388 0.003792 5.736935 7 H -0.043709 0.001199 0.003792 0.000037 0.000887 0.402310 8 H -0.035794 -0.000834 0.002388 -0.000029 0.000037 0.382699 9 C 0.006098 -0.000025 -0.020747 0.000546 -0.011776 -0.020747 10 H -0.000025 0.000000 -0.000233 -0.000001 -0.000493 -0.000233 11 C -0.020747 -0.000233 -0.057177 -0.001604 -0.086223 -0.006916 12 H 0.000546 -0.000001 -0.001604 -0.000219 0.001502 0.000046 13 H -0.011776 -0.000493 -0.086223 0.001502 -0.097490 -0.000522 14 C -0.020747 -0.000233 -0.006916 0.000046 -0.000522 -0.057177 15 H -0.011776 -0.000493 -0.000522 -0.000014 -0.000554 -0.086223 16 H 0.000546 -0.000001 0.000046 0.000000 -0.000014 -0.001604 7 8 9 10 11 12 1 C -0.043709 -0.035794 0.006098 -0.000025 -0.020747 0.000546 2 H 0.001199 -0.000834 -0.000025 0.000000 -0.000233 -0.000001 3 C 0.003792 0.002388 -0.020747 -0.000233 -0.057177 -0.001604 4 H 0.000037 -0.000029 0.000546 -0.000001 -0.001604 -0.000219 5 H 0.000887 0.000037 -0.011776 -0.000493 -0.086223 0.001502 6 C 0.402310 0.382699 -0.020747 -0.000233 -0.006916 0.000046 7 H 0.481439 -0.017328 -0.011776 -0.000493 -0.000522 -0.000014 8 H -0.017328 0.422065 0.000546 -0.000001 0.000046 0.000000 9 C -0.011776 0.000546 5.238446 0.403178 0.411493 -0.035794 10 H -0.000493 -0.000001 0.403178 0.412574 -0.028337 -0.000834 11 C -0.000522 0.000046 0.411493 -0.028337 5.736935 0.382699 12 H -0.000014 0.000000 -0.035794 -0.000834 0.382699 0.422065 13 H -0.000554 -0.000014 -0.043709 0.001199 0.402310 -0.017328 14 C -0.086223 -0.001604 0.411493 -0.028337 -0.127448 0.002388 15 H -0.097490 0.001502 -0.043709 0.001199 0.003792 0.000037 16 H 0.001502 -0.000219 -0.035794 -0.000834 0.002388 -0.000029 13 14 15 16 1 C -0.011776 -0.020747 -0.011776 0.000546 2 H -0.000493 -0.000233 -0.000493 -0.000001 3 C -0.086223 -0.006916 -0.000522 0.000046 4 H 0.001502 0.000046 -0.000014 0.000000 5 H -0.097490 -0.000522 -0.000554 -0.000014 6 C -0.000522 -0.057177 -0.086223 -0.001604 7 H -0.000554 -0.086223 -0.097490 0.001502 8 H -0.000014 -0.001604 0.001502 -0.000219 9 C -0.043709 0.411493 -0.043709 -0.035794 10 H 0.001199 -0.028337 0.001199 -0.000834 11 C 0.402310 -0.127448 0.003792 0.002388 12 H -0.017328 0.002388 0.000037 -0.000029 13 H 0.481439 0.003792 0.000887 0.000037 14 C 0.003792 5.736935 0.402310 0.382699 15 H 0.000887 0.402310 0.481439 -0.017328 16 H 0.000037 0.382699 -0.017328 0.422065 Mulliken charges: 1 1 C -0.247724 2 H 0.241670 3 C -0.610455 4 H 0.246541 5 H 0.366941 6 C -0.610455 7 H 0.366941 8 H 0.246541 9 C -0.247724 10 H 0.241670 11 C -0.610455 12 H 0.246541 13 H 0.366941 14 C -0.610455 15 H 0.366941 16 H 0.246541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006053 3 C 0.003027 6 C 0.003027 9 C -0.006053 11 C 0.003027 14 C 0.003027 Electronic spatial extent (au): = 632.3289 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= -48.9207 YY= -35.2474 ZZ= -34.5365 XY= -0.8365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3525 YY= 4.3208 ZZ= 5.0317 XY= -0.8365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.8313 YYYY= -354.5643 ZZZZ= -286.9143 XXXY= -101.0476 XXXZ= 0.0000 YYYX= -72.2531 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.7036 XXZZ= -88.6734 YYZZ= -109.1282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.7191 N-N= 2.264693642926D+02 E-N=-9.901080087078D+02 KE= 2.314163269086D+02 Symmetry AG KE= 7.473073485326D+01 Symmetry BG KE= 3.968284695383D+01 Symmetry AU KE= 4.133420636749D+01 Symmetry BU KE= 7.566853873401D+01 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 0.029808442 -0.065620251 0.000000000 2 1 -0.007623591 -0.003856092 0.000000000 3 6 0.041286737 0.088989561 -0.026460822 4 1 -0.006334114 -0.006832576 0.001503383 5 1 0.088455966 0.049501163 0.004039526 6 6 0.041286737 0.088989561 0.026460822 7 1 0.088455966 0.049501163 -0.004039526 8 1 -0.006334114 -0.006832576 -0.001503383 9 6 -0.029808442 0.065620251 0.000000000 10 1 0.007623591 0.003856092 0.000000000 11 6 -0.041286737 -0.088989561 -0.026460822 12 1 0.006334114 0.006832576 0.001503383 13 1 -0.088455966 -0.049501163 0.004039526 14 6 -0.041286737 -0.088989561 0.026460822 15 1 -0.088455966 -0.049501163 -0.004039526 16 1 0.006334114 0.006832576 -0.001503383 ------------------------------------------------------------------- Cartesian Forces: Max 0.088989561 RMS 0.044100163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066176779 RMS 0.017484894 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01318 0.01736 0.01736 0.02024 0.02140 Eigenvalues --- 0.02725 0.02763 0.03217 0.03321 0.03515 Eigenvalues --- 0.03730 0.04186 0.04324 0.10059 0.10128 Eigenvalues --- 0.10849 0.12024 0.12654 0.12733 0.13006 Eigenvalues --- 0.13492 0.13671 0.15665 0.16000 0.16000 Eigenvalues --- 0.17436 0.27873 0.28582 0.28602 0.32605 Eigenvalues --- 0.36949 0.36949 0.36949 0.36949 0.37216 Eigenvalues --- 0.37216 0.38064 0.38642 0.41469 0.41469 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00099672D-01 EMin= 1.31779168D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.02587752 RMS(Int)= 0.00050222 Iteration 2 RMS(Cart)= 0.00040312 RMS(Int)= 0.00025953 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025953 Iteration 1 RMS(Cart)= 0.00007033 RMS(Int)= 0.00008134 Iteration 2 RMS(Cart)= 0.00003605 RMS(Int)= 0.00009089 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00010202 Iteration 4 RMS(Cart)= 0.00000968 RMS(Int)= 0.00010899 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00011290 Iteration 6 RMS(Cart)= 0.00000269 RMS(Int)= 0.00011503 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.00011617 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00011679 ClnCor: largest displacement from symmetrization is 2.99D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02222 -0.00062 0.00000 -0.00066 -0.00066 2.02156 R2 2.69605 -0.03761 0.00000 -0.03660 -0.03774 2.65831 R3 2.69605 -0.03682 0.00000 -0.03638 -0.03774 2.65831 R4 2.02622 -0.00025 0.00000 -0.00027 -0.00027 2.02596 R5 2.02952 -0.01066 0.00000 -0.02684 -0.02661 2.00291 R6 4.15740 0.02603 0.00000 0.00000 0.00000 4.15740 R7 2.79451 0.05021 0.00000 0.07973 0.08000 2.87450 R8 2.79451 0.05021 0.00000 0.07973 0.08000 2.87450 R9 2.55740 0.05055 0.00000 0.13265 0.13291 2.69031 R10 2.02952 -0.00441 0.00000 -0.02488 -0.02661 2.00291 R11 2.02622 -0.00025 0.00000 -0.00027 -0.00027 2.02596 R12 4.15740 0.02979 0.00000 0.00000 0.00000 4.15740 R13 2.79451 0.06618 0.00000 0.10523 0.08000 2.87450 R14 2.79451 0.06618 0.00000 0.10523 0.08000 2.87450 R15 2.02222 -0.00062 0.00000 -0.00066 -0.00066 2.02156 R16 2.69605 -0.03761 0.00000 -0.03660 -0.03774 2.65831 R17 2.69605 -0.03682 0.00000 -0.03638 -0.03774 2.65831 R18 2.02622 -0.00025 0.00000 -0.00027 -0.00027 2.02596 R19 2.02952 -0.01066 0.00000 -0.02684 -0.02661 2.00291 R20 2.02952 -0.00441 0.00000 -0.02488 -0.02661 2.00291 R21 2.02622 -0.00025 0.00000 -0.00027 -0.00027 2.02596 A1 2.14052 -0.00920 0.00000 -0.01718 -0.01826 2.12227 A2 2.14052 -0.00920 0.00000 -0.01717 -0.01826 2.12227 A3 2.00213 0.01840 0.00000 0.03432 0.03641 2.03854 A4 2.13688 0.00942 0.00000 0.01466 0.01418 2.15106 A5 2.09628 -0.00956 0.00000 -0.01543 -0.01514 2.08113 A6 1.80310 -0.00684 0.00000 -0.02024 -0.01970 1.78340 A7 2.05003 0.00014 0.00000 0.00077 0.00096 2.05099 A8 1.80002 -0.00747 0.00000 -0.02453 -0.02460 1.77542 A9 2.06254 -0.00890 0.00000 -0.04187 -0.04164 2.02089 A10 2.09628 -0.00957 0.00000 -0.01535 -0.01514 2.08113 A11 2.13688 0.00919 0.00000 0.01388 0.01418 2.15106 A12 1.80310 -0.01248 0.00000 -0.02780 -0.01970 1.78340 A13 2.05003 0.00038 0.00000 0.00147 0.00096 2.05099 A14 1.07583 0.02197 0.00000 0.06269 0.04225 1.11808 A15 1.80002 -0.00895 0.00000 -0.02615 -0.02460 1.77542 A16 2.06254 -0.02195 0.00000 -0.06233 -0.04164 2.02089 A17 2.14052 -0.00920 0.00000 -0.01718 -0.01826 2.12227 A18 2.14052 -0.00920 0.00000 -0.01717 -0.01826 2.12227 A19 2.00213 0.01840 0.00000 0.03432 0.03641 2.03854 A20 1.80310 -0.00684 0.00000 -0.02024 -0.01970 1.78340 A21 1.80002 -0.00747 0.00000 -0.02453 -0.02460 1.77542 A22 2.13688 0.00942 0.00000 0.01466 0.01418 2.15106 A23 2.09628 -0.00956 0.00000 -0.01543 -0.01514 2.08113 A24 2.05003 0.00014 0.00000 0.00077 0.00096 2.05099 A25 2.06254 -0.00890 0.00000 -0.04187 -0.04164 2.02089 A26 1.80310 -0.01248 0.00000 -0.02780 -0.01970 1.78340 A27 1.07583 0.02197 0.00000 0.06269 0.04225 1.11808 A28 1.80002 -0.00895 0.00000 -0.02615 -0.02460 1.77542 A29 2.09628 -0.00957 0.00000 -0.01535 -0.01514 2.08113 A30 2.13688 0.00919 0.00000 0.01388 0.01418 2.15106 A31 2.05003 0.00038 0.00000 0.00147 0.00096 2.05099 A32 2.06254 -0.02195 0.00000 -0.06233 -0.04164 2.02089 D1 -0.00017 0.00153 0.00000 0.00270 0.00270 0.00253 D2 3.14134 -0.00166 0.00000 0.00088 0.00070 -3.14114 D3 2.01178 -0.00855 0.00000 -0.03772 -0.03774 1.97404 D4 -3.13770 0.00305 0.00000 0.01124 0.01436 -3.12334 D5 0.00381 -0.00013 0.00000 0.00943 0.01236 0.01617 D6 -1.12575 -0.00702 0.00000 -0.02917 -0.02608 -1.15183 D7 -3.14134 -0.00509 0.00000 -0.01289 -0.00070 3.14114 D8 0.00017 -0.00293 0.00000 -0.00409 -0.00270 -0.00253 D9 -2.01178 0.01381 0.00000 0.04505 0.03774 -1.97404 D10 -0.00381 -0.00662 0.00000 -0.02144 -0.01236 -0.01617 D11 3.13770 -0.00445 0.00000 -0.01264 -0.01436 3.12334 D12 1.12575 0.01228 0.00000 0.03650 0.02608 1.15183 D13 -1.63308 0.00031 0.00000 0.00205 0.00205 -1.63103 D14 1.50843 -0.00272 0.00000 0.00032 0.00017 1.50860 D15 2.14705 -0.00815 0.00000 -0.01711 -0.01732 2.12973 D16 -1.89515 -0.00440 0.00000 -0.02221 -0.02180 -1.91695 D17 2.14705 -0.00815 0.00000 -0.01711 -0.01732 2.12973 D18 -1.89515 -0.00440 0.00000 -0.02221 -0.02180 -1.91695 D19 1.63308 0.00057 0.00000 0.00237 -0.00205 1.63103 D20 -1.50843 -0.00148 0.00000 -0.00601 -0.00017 -1.50860 D21 0.07287 -0.00155 0.00000 -0.00719 -0.00925 0.06362 D22 -2.14705 0.00462 0.00000 0.00961 0.01732 -2.12973 D23 -0.10042 -0.00046 0.00000 0.00490 0.00904 -0.09138 D24 1.89515 0.00459 0.00000 0.02005 0.02180 1.91695 D25 -2.14705 0.00462 0.00000 0.00961 0.01732 -2.12973 D26 -0.10042 -0.00046 0.00000 0.00490 0.00904 -0.09138 D27 1.89515 0.00459 0.00000 0.02005 0.02180 1.91695 D28 2.01178 -0.00855 0.00000 -0.03772 -0.03774 1.97404 D29 -0.00017 0.00153 0.00000 0.00270 0.00270 0.00253 D30 3.14134 -0.00166 0.00000 0.00088 0.00070 -3.14114 D31 -1.12575 -0.00702 0.00000 -0.02917 -0.02608 -1.15183 D32 -3.13770 0.00305 0.00000 0.01124 0.01436 -3.12334 D33 0.00381 -0.00013 0.00000 0.00943 0.01236 0.01617 D34 -2.01178 0.01381 0.00000 0.04505 0.03774 -1.97404 D35 -3.14134 -0.00509 0.00000 -0.01289 -0.00070 3.14114 D36 0.00017 -0.00293 0.00000 -0.00409 -0.00270 -0.00253 D37 1.12575 0.01228 0.00000 0.03650 0.02608 1.15183 D38 -0.00381 -0.00662 0.00000 -0.02144 -0.01236 -0.01617 D39 3.13770 -0.00445 0.00000 -0.01264 -0.01436 3.12334 D40 -1.63308 0.00031 0.00000 0.00205 0.00205 -1.63103 D41 1.50843 -0.00272 0.00000 0.00032 0.00017 1.50860 D42 0.07287 -0.00155 0.00000 -0.00719 -0.00925 0.06362 D43 1.63308 0.00057 0.00000 0.00237 -0.00205 1.63103 D44 -1.50843 -0.00148 0.00000 -0.00601 -0.00017 -1.50860 Item Value Threshold Converged? Maximum Force 0.052085 0.000450 NO RMS Force 0.016707 0.000300 NO Maximum Displacement 0.090901 0.001800 NO RMS Displacement 0.023756 0.001200 NO Predicted change in Energy=-3.876857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019426 1.742751 0.000000 2 1 0 -0.455783 2.719472 0.000000 3 6 0 0.272202 1.065789 1.198134 4 1 0 0.076937 1.477698 2.168486 5 1 0 0.704877 0.099213 1.154553 6 6 0 0.272202 1.065789 -1.198134 7 1 0 0.704877 0.099213 -1.154553 8 1 0 0.076937 1.477698 -2.168486 9 6 0 0.019426 -1.742751 0.000000 10 1 0 0.455783 -2.719472 0.000000 11 6 0 -0.272202 -1.065789 1.198134 12 1 0 -0.076937 -1.477698 2.168486 13 1 0 -0.704877 -0.099213 1.154553 14 6 0 -0.272202 -1.065789 -1.198134 15 1 0 -0.704877 -0.099213 -1.154553 16 1 0 -0.076937 -1.477698 -2.168486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069762 0.000000 3 C 1.406716 2.167984 0.000000 4 H 2.186749 2.555019 1.072091 0.000000 5 H 2.135139 3.089640 1.059894 1.822797 0.000000 6 C 1.406716 2.167984 2.396269 3.397341 2.580042 7 H 2.135139 3.089640 2.580042 3.652002 2.309106 8 H 2.186749 2.555019 3.397341 4.336972 3.652002 9 C 3.485718 4.487455 3.063873 3.882902 2.279400 10 H 4.487455 5.514803 3.974598 4.739419 3.056145 11 C 3.063873 3.974598 2.200001 2.744596 1.521122 12 H 3.882902 4.739419 2.744596 2.959400 2.031242 13 H 2.279400 3.056145 1.521122 2.031242 1.423649 14 C 3.063873 3.974598 3.253015 4.233835 2.801259 15 H 2.279400 3.056145 2.801259 3.760382 2.712701 16 H 3.882902 4.739419 4.233835 5.250464 3.760382 6 7 8 9 10 6 C 0.000000 7 H 1.059894 0.000000 8 H 1.072091 1.822797 0.000000 9 C 3.063873 2.279400 3.882902 0.000000 10 H 3.974598 3.056145 4.739419 1.069762 0.000000 11 C 3.253015 2.801259 4.233835 1.406716 2.167984 12 H 4.233835 3.760382 5.250464 2.186749 2.555019 13 H 2.801259 2.712701 3.760382 2.135139 3.089640 14 C 2.200001 1.521122 2.744596 1.406716 2.167984 15 H 1.521122 1.423649 2.031242 2.135139 3.089640 16 H 2.744596 2.031242 2.959400 2.186749 2.555019 11 12 13 14 15 11 C 0.000000 12 H 1.072091 0.000000 13 H 1.059894 1.822797 0.000000 14 C 2.396269 3.397341 2.580042 0.000000 15 H 2.580042 3.652002 2.309106 1.059894 0.000000 16 H 3.397341 4.336972 3.652002 1.072091 1.822797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671659 1.608238 0.000000 2 1 0 0.657335 2.677905 0.000000 3 6 0 0.671659 0.871134 1.198134 4 1 0 0.655295 1.326688 2.168486 5 1 0 0.686616 -0.187759 1.154553 6 6 0 0.671659 0.871134 -1.198134 7 1 0 0.686616 -0.187759 -1.154553 8 1 0 0.655295 1.326688 -2.168486 9 6 0 -0.671659 -1.608238 0.000000 10 1 0 -0.657335 -2.677905 0.000000 11 6 0 -0.671659 -0.871134 1.198134 12 1 0 -0.655295 -1.326688 2.168486 13 1 0 -0.686616 0.187759 1.154553 14 6 0 -0.671659 -0.871134 -1.198134 15 1 0 -0.686616 0.187759 -1.154553 16 1 0 -0.655295 -1.326688 -2.168486 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1378605 3.2153676 2.0603888 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9295862225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 5.43D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000000 0.000000 0.010165 Ang= 1.16 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.337602529 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.9988 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 0.020523890 -0.040153227 0.000000000 2 1 -0.007128908 -0.002299610 0.000000000 3 6 0.037170370 0.077389856 -0.018103439 4 1 -0.005612282 -0.004905396 0.000436995 5 1 0.081869853 0.036933242 0.005776660 6 6 0.037170370 0.077389856 0.018103439 7 1 0.081869853 0.036933242 -0.005776660 8 1 -0.005612282 -0.004905396 -0.000436995 9 6 -0.020523890 0.040153227 0.000000000 10 1 0.007128908 0.002299610 0.000000000 11 6 -0.037170370 -0.077389856 -0.018103439 12 1 0.005612282 0.004905396 0.000436995 13 1 -0.081869853 -0.036933242 0.005776660 14 6 -0.037170370 -0.077389856 0.018103439 15 1 -0.081869853 -0.036933242 -0.005776660 16 1 0.005612282 0.004905396 -0.000436995 ------------------------------------------------------------------- Cartesian Forces: Max 0.081869853 RMS 0.037526913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058128571 RMS 0.014422142 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-02 DEPred=-3.88D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7629D-01 Trust test= 1.05D+00 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.537 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04646191 RMS(Int)= 0.00490414 Iteration 2 RMS(Cart)= 0.00311630 RMS(Int)= 0.00103196 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00103191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103191 Iteration 1 RMS(Cart)= 0.00019071 RMS(Int)= 0.00020680 Iteration 2 RMS(Cart)= 0.00009505 RMS(Int)= 0.00023119 Iteration 3 RMS(Cart)= 0.00004743 RMS(Int)= 0.00025843 Iteration 4 RMS(Cart)= 0.00002370 RMS(Int)= 0.00027469 Iteration 5 RMS(Cart)= 0.00001187 RMS(Int)= 0.00028337 Iteration 6 RMS(Cart)= 0.00000596 RMS(Int)= 0.00028784 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00029012 Iteration 8 RMS(Cart)= 0.00000152 RMS(Int)= 0.00029127 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00029185 ClnCor: largest displacement from symmetrization is 8.44D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02156 0.00081 -0.00132 0.00000 -0.00132 2.02024 R2 2.65831 -0.02212 -0.07549 0.00000 -0.07552 2.58278 R3 2.65831 -0.02134 -0.07549 0.00000 -0.07552 2.58278 R4 2.02596 -0.00047 -0.00053 0.00000 -0.00053 2.02543 R5 2.00291 -0.00221 -0.05322 0.00000 -0.05195 1.95096 R6 4.15740 0.02747 0.00000 0.00000 0.00000 4.15740 R7 2.87450 0.04293 0.15999 0.00000 0.16135 3.03586 R8 2.87450 0.04293 0.15999 0.00000 0.16135 3.03586 R9 2.69031 0.04618 0.26582 0.00000 0.26672 2.95703 R10 2.00291 0.00367 -0.05322 0.00000 -0.05195 1.95096 R11 2.02596 -0.00047 -0.00053 0.00000 -0.00053 2.02543 R12 4.15740 0.03088 0.00000 0.00000 0.00000 4.15740 R13 2.87450 0.05813 0.15999 0.00000 0.16135 3.03586 R14 2.87450 0.05813 0.15999 0.00000 0.16135 3.03586 R15 2.02156 0.00081 -0.00132 0.00000 -0.00132 2.02024 R16 2.65831 -0.02212 -0.07549 0.00000 -0.07552 2.58278 R17 2.65831 -0.02134 -0.07549 0.00000 -0.07552 2.58278 R18 2.02596 -0.00047 -0.00053 0.00000 -0.00053 2.02543 R19 2.00291 -0.00221 -0.05322 0.00000 -0.05195 1.95096 R20 2.00291 0.00367 -0.05322 0.00000 -0.05195 1.95096 R21 2.02596 -0.00047 -0.00053 0.00000 -0.00053 2.02543 A1 2.12227 -0.00615 -0.03651 0.00000 -0.03702 2.08525 A2 2.12227 -0.00612 -0.03651 0.00000 -0.03702 2.08525 A3 2.03854 0.01225 0.07282 0.00000 0.07351 2.11205 A4 2.15106 0.00600 0.02836 0.00000 0.02680 2.17786 A5 2.08113 -0.00585 -0.03029 0.00000 -0.02967 2.05146 A6 1.78340 -0.00442 -0.03940 0.00000 -0.03685 1.74655 A7 2.05099 -0.00015 0.00192 0.00000 0.00286 2.05385 A8 1.77542 -0.00659 -0.04920 0.00000 -0.04938 1.72605 A9 2.02089 -0.00760 -0.08328 0.00000 -0.08212 1.93878 A10 2.08113 -0.00593 -0.03029 0.00000 -0.02967 2.05146 A11 2.15106 0.00564 0.02836 0.00000 0.02680 2.17786 A12 1.78340 -0.00964 -0.03940 0.00000 -0.03685 1.74655 A13 2.05099 0.00029 0.00192 0.00000 0.00286 2.05385 A14 1.11808 0.01959 0.08450 0.00000 0.08316 1.20124 A15 1.77542 -0.00781 -0.04920 0.00000 -0.04938 1.72605 A16 2.02089 -0.01954 -0.08328 0.00000 -0.08212 1.93878 A17 2.12227 -0.00615 -0.03651 0.00000 -0.03702 2.08525 A18 2.12227 -0.00612 -0.03651 0.00000 -0.03702 2.08525 A19 2.03854 0.01225 0.07282 0.00000 0.07351 2.11205 A20 1.78340 -0.00442 -0.03940 0.00000 -0.03685 1.74655 A21 1.77542 -0.00659 -0.04920 0.00000 -0.04938 1.72605 A22 2.15106 0.00600 0.02836 0.00000 0.02680 2.17786 A23 2.08113 -0.00585 -0.03029 0.00000 -0.02967 2.05146 A24 2.05099 -0.00015 0.00192 0.00000 0.00286 2.05385 A25 2.02089 -0.00760 -0.08328 0.00000 -0.08212 1.93878 A26 1.78340 -0.00964 -0.03940 0.00000 -0.03685 1.74655 A27 1.11808 0.01959 0.08450 0.00000 0.08316 1.20124 A28 1.77542 -0.00781 -0.04920 0.00000 -0.04938 1.72605 A29 2.08113 -0.00593 -0.03029 0.00000 -0.02967 2.05146 A30 2.15106 0.00564 0.02836 0.00000 0.02680 2.17786 A31 2.05099 0.00029 0.00192 0.00000 0.00286 2.05385 A32 2.02089 -0.01954 -0.08328 0.00000 -0.08212 1.93878 D1 0.00253 0.00123 0.00541 0.00000 0.00563 0.00816 D2 -3.14114 -0.00120 0.00141 0.00000 0.00077 -3.14037 D3 1.97404 -0.00782 -0.07548 0.00000 -0.07510 1.89894 D4 -3.12334 0.00265 0.02872 0.00000 0.02864 -3.09470 D5 0.01617 0.00021 0.02472 0.00000 0.02379 0.03996 D6 -1.15183 -0.00640 -0.05217 0.00000 -0.05209 -1.20392 D7 3.14114 -0.00501 -0.00141 0.00000 -0.00077 3.14037 D8 -0.00253 -0.00253 -0.00541 0.00000 -0.00563 -0.00816 D9 -1.97404 0.01249 0.07548 0.00000 0.07510 -1.89894 D10 -0.01617 -0.00642 -0.02472 0.00000 -0.02379 -0.03996 D11 3.12334 -0.00395 -0.02872 0.00000 -0.02864 3.09470 D12 1.15183 0.01107 0.05217 0.00000 0.05209 1.20392 D13 -1.63103 0.00061 0.00410 0.00000 0.00426 -1.62677 D14 1.50860 -0.00168 0.00034 0.00000 -0.00020 1.50840 D15 2.12973 -0.00647 -0.03464 0.00000 -0.03673 2.09300 D16 -1.91695 -0.00460 -0.04359 0.00000 -0.04104 -1.95798 D17 2.12973 -0.00647 -0.03464 0.00000 -0.03673 2.09300 D18 -1.91695 -0.00460 -0.04359 0.00000 -0.04104 -1.95798 D19 1.63103 0.00038 -0.00410 0.00000 -0.00426 1.62677 D20 -1.50860 -0.00196 -0.00034 0.00000 0.00020 -1.50840 D21 0.06362 -0.00150 -0.01849 0.00000 -0.01714 0.04648 D22 -2.12973 0.00294 0.03464 0.00000 0.03673 -2.09300 D23 -0.09138 0.00048 0.01808 0.00000 0.01901 -0.07237 D24 1.91695 0.00427 0.04359 0.00000 0.04104 1.95798 D25 -2.12973 0.00294 0.03464 0.00000 0.03673 -2.09300 D26 -0.09138 0.00048 0.01808 0.00000 0.01901 -0.07237 D27 1.91695 0.00427 0.04359 0.00000 0.04104 1.95798 D28 1.97404 -0.00782 -0.07548 0.00000 -0.07510 1.89894 D29 0.00253 0.00123 0.00541 0.00000 0.00563 0.00816 D30 -3.14114 -0.00120 0.00141 0.00000 0.00077 -3.14037 D31 -1.15183 -0.00640 -0.05217 0.00000 -0.05209 -1.20392 D32 -3.12334 0.00265 0.02872 0.00000 0.02864 -3.09470 D33 0.01617 0.00021 0.02472 0.00000 0.02379 0.03996 D34 -1.97404 0.01249 0.07548 0.00000 0.07510 -1.89894 D35 3.14114 -0.00501 -0.00141 0.00000 -0.00077 3.14037 D36 -0.00253 -0.00253 -0.00541 0.00000 -0.00563 -0.00816 D37 1.15183 0.01107 0.05217 0.00000 0.05209 1.20392 D38 -0.01617 -0.00642 -0.02472 0.00000 -0.02379 -0.03996 D39 3.12334 -0.00395 -0.02872 0.00000 -0.02864 3.09470 D40 -1.63103 0.00061 0.00410 0.00000 0.00426 -1.62677 D41 1.50860 -0.00168 0.00034 0.00000 -0.00020 1.50840 D42 0.06362 -0.00150 -0.01849 0.00000 -0.01714 0.04648 D43 1.63103 0.00038 -0.00410 0.00000 -0.00426 1.62677 D44 -1.50860 -0.00196 -0.00034 0.00000 0.00020 -1.50840 Item Value Threshold Converged? Maximum Force 0.047359 0.000450 NO RMS Force 0.013280 0.000300 NO Maximum Displacement 0.185261 0.001800 NO RMS Displacement 0.048063 0.001200 NO Predicted change in Energy=-5.564261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018282 1.667846 0.000000 2 1 0 -0.465000 2.621436 0.000000 3 6 0 0.302067 1.057712 1.189626 4 1 0 0.068819 1.461349 2.154741 5 1 0 0.770102 0.138156 1.154778 6 6 0 0.302067 1.057712 -1.189626 7 1 0 0.770102 0.138156 -1.154778 8 1 0 0.068819 1.461349 -2.154741 9 6 0 -0.018282 -1.667846 0.000000 10 1 0 0.465000 -2.621436 0.000000 11 6 0 -0.302067 -1.057712 1.189626 12 1 0 -0.068819 -1.461349 2.154741 13 1 0 -0.770102 -0.138156 1.154778 14 6 0 -0.302067 -1.057712 -1.189626 15 1 0 -0.770102 -0.138156 -1.154778 16 1 0 -0.068819 -1.461349 -2.154741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069063 0.000000 3 C 1.366751 2.109226 0.000000 4 H 2.165203 2.504730 1.071809 0.000000 5 H 2.058809 3.004275 1.032402 1.800712 0.000000 6 C 1.366751 2.109226 2.379252 3.376702 2.561419 7 H 2.058809 3.004275 2.561419 3.632568 2.309555 8 H 2.165203 2.504730 3.376702 4.309481 3.632568 9 C 3.335892 4.312481 2.991070 3.800310 2.284010 10 H 4.312481 5.324716 3.870127 4.633465 3.006983 11 C 2.991070 3.870127 2.199999 2.722989 1.606506 12 H 3.800310 4.633465 2.722989 2.925938 2.064493 13 H 2.284010 3.006983 1.606506 2.064493 1.564792 14 C 2.991070 3.870127 3.240499 4.203333 2.841808 15 H 2.284010 3.006983 2.841808 3.770294 2.789735 16 H 3.800310 4.633465 4.203333 5.208910 3.770294 6 7 8 9 10 6 C 0.000000 7 H 1.032402 0.000000 8 H 1.071809 1.800712 0.000000 9 C 2.991070 2.284010 3.800310 0.000000 10 H 3.870127 3.006983 4.633465 1.069063 0.000000 11 C 3.240499 2.841808 4.203333 1.366751 2.109226 12 H 4.203333 3.770294 5.208910 2.165203 2.504730 13 H 2.841808 2.789735 3.770294 2.058809 3.004275 14 C 2.199999 1.606506 2.722989 1.366751 2.109226 15 H 1.606506 1.564792 2.064493 2.058809 3.004275 16 H 2.722989 2.064493 2.925938 2.165203 2.504730 11 12 13 14 15 11 C 0.000000 12 H 1.071809 0.000000 13 H 1.032402 1.800712 0.000000 14 C 2.379252 3.376702 2.561419 0.000000 15 H 2.561419 3.632568 2.309555 1.032402 0.000000 16 H 3.376702 4.309481 3.632568 1.071809 1.800712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719963 1.504559 0.000000 2 1 0 0.683923 2.573014 0.000000 3 6 0 0.719963 0.831656 1.189626 4 1 0 0.678699 1.296011 2.154741 5 1 0 0.756532 -0.199509 1.154778 6 6 0 0.719963 0.831656 -1.189626 7 1 0 0.756532 -0.199509 -1.154778 8 1 0 0.678699 1.296011 -2.154741 9 6 0 -0.719963 -1.504559 0.000000 10 1 0 -0.683923 -2.573014 0.000000 11 6 0 -0.719963 -0.831656 1.189626 12 1 0 -0.678699 -1.296011 2.154741 13 1 0 -0.756532 0.199509 1.154778 14 6 0 -0.719963 -0.831656 -1.189626 15 1 0 -0.756532 0.199509 -1.154778 16 1 0 -0.678699 -1.296011 -2.154741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1708385 3.3639891 2.1365361 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0926349312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 4.52D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.000000 0.000000 0.021679 Ang= 2.48 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.393084688 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.9970 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 -0.002453109 0.014510199 0.000000000 2 1 -0.006946521 0.001269453 0.000000000 3 6 0.029531222 0.055773628 0.004874872 4 1 -0.004128102 -0.001433333 -0.001453796 5 1 0.075030361 0.010170013 0.009985601 6 6 0.029531222 0.055773628 -0.004874872 7 1 0.075030361 0.010170013 -0.009985601 8 1 -0.004128102 -0.001433333 0.001453796 9 6 0.002453109 -0.014510199 0.000000000 10 1 0.006946521 -0.001269453 0.000000000 11 6 -0.029531222 -0.055773628 0.004874872 12 1 0.004128102 0.001433333 -0.001453796 13 1 -0.075030361 -0.010170013 0.009985601 14 6 -0.029531222 -0.055773628 -0.004874872 15 1 -0.075030361 -0.010170013 -0.009985601 16 1 0.004128102 0.001433333 0.001453796 ------------------------------------------------------------------- Cartesian Forces: Max 0.075030361 RMS 0.028858383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043163653 RMS 0.012077853 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.09459. Iteration 1 RMS(Cart)= 0.05142863 RMS(Int)= 0.00681446 Iteration 2 RMS(Cart)= 0.00426766 RMS(Int)= 0.00144425 Iteration 3 RMS(Cart)= 0.00001473 RMS(Int)= 0.00144413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144413 Iteration 1 RMS(Cart)= 0.00022509 RMS(Int)= 0.00024132 Iteration 2 RMS(Cart)= 0.00011231 RMS(Int)= 0.00026977 Iteration 3 RMS(Cart)= 0.00005611 RMS(Int)= 0.00030161 Iteration 4 RMS(Cart)= 0.00002810 RMS(Int)= 0.00032066 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.00033085 Iteration 6 RMS(Cart)= 0.00000711 RMS(Int)= 0.00033612 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00033881 Iteration 8 RMS(Cart)= 0.00000183 RMS(Int)= 0.00034018 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034088 ClnCor: largest displacement from symmetrization is 5.98D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02024 0.00427 -0.00145 0.00000 -0.00145 2.01879 R2 2.58278 0.01579 -0.08267 0.00000 -0.08269 2.50009 R3 2.58278 0.01654 -0.08267 0.00000 -0.08269 2.50009 R4 2.02543 -0.00095 -0.00058 0.00000 -0.00058 2.02484 R5 1.95096 0.01770 -0.05687 0.00000 -0.05543 1.89553 R6 4.15740 0.03136 0.00000 0.00000 0.00000 4.15740 R7 3.03586 0.02926 0.17661 0.00000 0.17848 3.21434 R8 3.03586 0.02926 0.17661 0.00000 0.17848 3.21434 R9 2.95703 0.03968 0.29195 0.00000 0.29223 3.24926 R10 1.95096 0.02316 -0.05687 0.00000 -0.05543 1.89553 R11 2.02543 -0.00095 -0.00058 0.00000 -0.00058 2.02484 R12 4.15740 0.03433 0.00000 0.00000 0.00000 4.15740 R13 3.03586 0.04316 0.17661 0.00000 0.17848 3.21434 R14 3.03586 0.04316 0.17661 0.00000 0.17848 3.21434 R15 2.02024 0.00427 -0.00145 0.00000 -0.00145 2.01879 R16 2.58278 0.01579 -0.08267 0.00000 -0.08269 2.50009 R17 2.58278 0.01654 -0.08267 0.00000 -0.08269 2.50009 R18 2.02543 -0.00095 -0.00058 0.00000 -0.00058 2.02484 R19 1.95096 0.01770 -0.05687 0.00000 -0.05543 1.89553 R20 1.95096 0.02316 -0.05687 0.00000 -0.05543 1.89553 R21 2.02543 -0.00095 -0.00058 0.00000 -0.00058 2.02484 A1 2.08525 0.00004 -0.04052 0.00000 -0.04119 2.04406 A2 2.08525 0.00010 -0.04052 0.00000 -0.04119 2.04406 A3 2.11205 -0.00017 0.08046 0.00000 0.08139 2.19343 A4 2.17786 -0.00043 0.02933 0.00000 0.02713 2.20499 A5 2.05146 0.00185 -0.03248 0.00000 -0.03162 2.01984 A6 1.74655 -0.00026 -0.04033 0.00000 -0.03653 1.71001 A7 2.05385 -0.00143 0.00313 0.00000 0.00444 2.05829 A8 1.72605 -0.00541 -0.05405 0.00000 -0.05422 1.67183 A9 1.93878 -0.00594 -0.08988 0.00000 -0.08872 1.85006 A10 2.05146 0.00140 -0.03248 0.00000 -0.03162 2.01984 A11 2.17786 -0.00097 0.02933 0.00000 0.02713 2.20499 A12 1.74655 -0.00496 -0.04033 0.00000 -0.03653 1.71001 A13 2.05385 -0.00040 0.00313 0.00000 0.00444 2.05829 A14 1.20124 0.01622 0.09103 0.00000 0.08958 1.29082 A15 1.72605 -0.00609 -0.05405 0.00000 -0.05422 1.67183 A16 1.93878 -0.01612 -0.08988 0.00000 -0.08872 1.85006 A17 2.08525 0.00004 -0.04052 0.00000 -0.04119 2.04406 A18 2.08525 0.00010 -0.04052 0.00000 -0.04119 2.04406 A19 2.11205 -0.00017 0.08046 0.00000 0.08139 2.19343 A20 1.74655 -0.00026 -0.04033 0.00000 -0.03653 1.71001 A21 1.72605 -0.00541 -0.05405 0.00000 -0.05422 1.67183 A22 2.17786 -0.00043 0.02933 0.00000 0.02713 2.20499 A23 2.05146 0.00185 -0.03248 0.00000 -0.03162 2.01984 A24 2.05385 -0.00143 0.00313 0.00000 0.00444 2.05829 A25 1.93878 -0.00594 -0.08988 0.00000 -0.08872 1.85006 A26 1.74655 -0.00496 -0.04033 0.00000 -0.03653 1.71001 A27 1.20124 0.01622 0.09103 0.00000 0.08958 1.29082 A28 1.72605 -0.00609 -0.05405 0.00000 -0.05422 1.67183 A29 2.05146 0.00140 -0.03248 0.00000 -0.03162 2.01984 A30 2.17786 -0.00097 0.02933 0.00000 0.02713 2.20499 A31 2.05385 -0.00040 0.00313 0.00000 0.00444 2.05829 A32 1.93878 -0.01612 -0.08988 0.00000 -0.08872 1.85006 D1 0.00816 0.00051 0.00616 0.00000 0.00645 0.01461 D2 -3.14037 0.00001 0.00085 0.00000 0.00030 -3.14007 D3 1.89894 -0.00683 -0.08220 0.00000 -0.08197 1.81697 D4 -3.09470 0.00166 0.03135 0.00000 0.03108 -3.06362 D5 0.03996 0.00116 0.02604 0.00000 0.02493 0.06489 D6 -1.20392 -0.00568 -0.05702 0.00000 -0.05734 -1.26126 D7 3.14037 -0.00534 -0.00085 0.00000 -0.00030 3.14007 D8 -0.00816 -0.00163 -0.00616 0.00000 -0.00645 -0.01461 D9 -1.89894 0.01054 0.08220 0.00000 0.08197 -1.81697 D10 -0.03996 -0.00649 -0.02604 0.00000 -0.02493 -0.06489 D11 3.09470 -0.00278 -0.03135 0.00000 -0.03108 3.06362 D12 1.20392 0.00939 0.05702 0.00000 0.05734 1.26126 D13 -1.62677 0.00107 0.00467 0.00000 0.00459 -1.62218 D14 1.50840 0.00061 -0.00022 0.00000 -0.00091 1.50748 D15 2.09300 -0.00288 -0.04021 0.00000 -0.04307 2.04993 D16 -1.95798 -0.00530 -0.04492 0.00000 -0.04134 -1.99933 D17 2.09300 -0.00288 -0.04021 0.00000 -0.04307 2.04993 D18 -1.95798 -0.00530 -0.04492 0.00000 -0.04134 -1.99933 D19 1.62677 0.00026 -0.00467 0.00000 -0.00459 1.62218 D20 -1.50840 -0.00317 0.00022 0.00000 0.00091 -1.50748 D21 0.04648 -0.00170 -0.01876 0.00000 -0.01683 0.02965 D22 -2.09300 -0.00090 0.04021 0.00000 0.04307 -2.04993 D23 -0.07237 0.00247 0.02080 0.00000 0.02208 -0.05029 D24 1.95798 0.00392 0.04492 0.00000 0.04134 1.99933 D25 -2.09300 -0.00090 0.04021 0.00000 0.04307 -2.04993 D26 -0.07237 0.00247 0.02080 0.00000 0.02208 -0.05029 D27 1.95798 0.00392 0.04492 0.00000 0.04134 1.99933 D28 1.89894 -0.00683 -0.08220 0.00000 -0.08197 1.81697 D29 0.00816 0.00051 0.00616 0.00000 0.00645 0.01461 D30 -3.14037 0.00001 0.00085 0.00000 0.00030 -3.14007 D31 -1.20392 -0.00568 -0.05702 0.00000 -0.05734 -1.26126 D32 -3.09470 0.00166 0.03135 0.00000 0.03108 -3.06362 D33 0.03996 0.00116 0.02604 0.00000 0.02493 0.06489 D34 -1.89894 0.01054 0.08220 0.00000 0.08197 -1.81697 D35 3.14037 -0.00534 -0.00085 0.00000 -0.00030 3.14007 D36 -0.00816 -0.00163 -0.00616 0.00000 -0.00645 -0.01461 D37 1.20392 0.00939 0.05702 0.00000 0.05734 1.26126 D38 -0.03996 -0.00649 -0.02604 0.00000 -0.02493 -0.06489 D39 3.09470 -0.00278 -0.03135 0.00000 -0.03108 3.06362 D40 -1.62677 0.00107 0.00467 0.00000 0.00459 -1.62218 D41 1.50840 0.00061 -0.00022 0.00000 -0.00091 1.50748 D42 0.04648 -0.00170 -0.01876 0.00000 -0.01683 0.02965 D43 1.62677 0.00026 -0.00467 0.00000 -0.00459 1.62218 D44 -1.50840 -0.00317 0.00022 0.00000 0.00091 -1.50748 Item Value Threshold Converged? Maximum Force 0.041091 0.000450 NO RMS Force 0.010169 0.000300 NO Maximum Displacement 0.210328 0.001800 NO RMS Displacement 0.053634 0.001200 NO Predicted change in Energy=-2.149409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061504 1.586327 0.000000 2 1 0 -0.475000 2.510135 0.000000 3 6 0 0.334905 1.047777 1.177083 4 1 0 0.059585 1.441582 2.134804 5 1 0 0.840302 0.181673 1.152838 6 6 0 0.334905 1.047777 -1.177083 7 1 0 0.840302 0.181673 -1.152838 8 1 0 0.059585 1.441582 -2.134804 9 6 0 -0.061504 -1.586327 0.000000 10 1 0 0.475000 -2.510135 0.000000 11 6 0 -0.334905 -1.047777 1.177083 12 1 0 -0.059585 -1.441582 2.134804 13 1 0 -0.840302 -0.181673 1.152838 14 6 0 -0.334905 -1.047777 -1.177083 15 1 0 -0.840302 -0.181673 -1.152838 16 1 0 -0.059585 -1.441582 -2.134804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068297 0.000000 3 C 1.322992 2.044495 0.000000 4 H 2.139706 2.446421 1.071501 0.000000 5 H 1.977022 2.912180 1.003071 1.777962 0.000000 6 C 1.322992 2.044495 2.354166 3.346563 2.536553 7 H 1.977022 2.912180 2.536553 3.606312 2.305677 8 H 2.139706 2.446421 3.346563 4.269608 3.606312 9 C 3.175038 4.117279 2.912245 3.706789 2.295237 10 H 4.117279 5.109366 3.750186 4.510658 2.950985 11 C 2.912245 3.750186 2.199999 2.696250 1.700955 12 H 3.706789 4.510658 2.696250 2.885627 2.099764 13 H 2.295237 2.950985 1.700955 2.099764 1.719433 14 C 2.912245 3.750186 3.222126 4.161866 2.884648 15 H 2.295237 2.950985 2.884648 3.775360 2.876212 16 H 3.706789 4.510658 4.161866 5.153290 3.775360 6 7 8 9 10 6 C 0.000000 7 H 1.003071 0.000000 8 H 1.071501 1.777962 0.000000 9 C 2.912245 2.295237 3.706789 0.000000 10 H 3.750186 2.950985 4.510658 1.068297 0.000000 11 C 3.222126 2.884648 4.161866 1.322992 2.044495 12 H 4.161866 3.775360 5.153290 2.139706 2.446421 13 H 2.884648 2.876212 3.775360 1.977022 2.912180 14 C 2.199999 1.700955 2.696250 1.322992 2.044495 15 H 1.700955 1.719433 2.099764 1.977022 2.912180 16 H 2.696250 2.099764 2.885627 2.139706 2.446421 11 12 13 14 15 11 C 0.000000 12 H 1.071501 0.000000 13 H 1.003071 1.777962 0.000000 14 C 2.354166 3.346563 2.536553 0.000000 15 H 2.536553 3.606312 2.305677 1.003071 0.000000 16 H 3.346563 4.269608 3.606312 1.071501 1.777962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772925 1.386652 0.000000 2 1 0 0.712717 2.453251 0.000000 3 6 0 0.772925 0.782678 1.177083 4 1 0 0.705692 1.258455 2.134804 5 1 0 0.831517 -0.218386 1.152838 6 6 0 0.772925 0.782678 -1.177083 7 1 0 0.831517 -0.218386 -1.152838 8 1 0 0.705692 1.258455 -2.134804 9 6 0 -0.772925 -1.386652 0.000000 10 1 0 -0.712717 -2.453251 0.000000 11 6 0 -0.772925 -0.782678 1.177083 12 1 0 -0.705692 -1.258455 2.134804 13 1 0 -0.831517 0.218386 1.152838 14 6 0 -0.772925 -0.782678 -1.177083 15 1 0 -0.831517 0.218386 -1.152838 16 1 0 -0.705692 -1.258455 -2.134804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2335560 3.5318549 2.2263706 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9335506372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.63D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.000000 0.000000 0.025901 Ang= 2.97 deg. Initial guess orbital symmetries: Occupied (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.414201616 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.9945 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 -0.035419434 0.079111298 0.000000000 2 1 -0.008037698 0.005744718 0.000000000 3 6 0.021653929 0.033942962 0.041332808 4 1 -0.002425402 0.001805359 -0.003148758 5 1 0.078026142 -0.020656476 0.015861216 6 6 0.021653929 0.033942962 -0.041332808 7 1 0.078026142 -0.020656476 -0.015861216 8 1 -0.002425402 0.001805359 0.003148758 9 6 0.035419434 -0.079111298 0.000000000 10 1 0.008037698 -0.005744718 0.000000000 11 6 -0.021653929 -0.033942962 0.041332808 12 1 0.002425402 -0.001805359 -0.003148758 13 1 -0.078026142 0.020656476 0.015861216 14 6 -0.021653929 -0.033942962 -0.041332808 15 1 -0.078026142 0.020656476 -0.015861216 16 1 0.002425402 -0.001805359 0.003148758 ------------------------------------------------------------------- Cartesian Forces: Max 0.079111298 RMS 0.034059008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070214231 RMS 0.019868300 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01580 0.01735 0.01738 0.02169 0.02175 Eigenvalues --- 0.02784 0.03020 0.03737 0.03793 0.04015 Eigenvalues --- 0.04994 0.05127 0.05509 0.05924 0.09323 Eigenvalues --- 0.10440 0.11488 0.11742 0.12278 0.12333 Eigenvalues --- 0.13019 0.13392 0.15103 0.15968 0.15973 Eigenvalues --- 0.17842 0.29941 0.30372 0.32587 0.33595 Eigenvalues --- 0.36948 0.36949 0.36949 0.36949 0.37216 Eigenvalues --- 0.37222 0.37548 0.39005 0.41469 0.64995 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.24540414D-02 EMin= 1.58024123D-02 Quartic linear search produced a step of -0.00228. Iteration 1 RMS(Cart)= 0.04278150 RMS(Int)= 0.00434032 Iteration 2 RMS(Cart)= 0.00277781 RMS(Int)= 0.00113053 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00113050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113050 Iteration 1 RMS(Cart)= 0.00043311 RMS(Int)= 0.00046949 Iteration 2 RMS(Cart)= 0.00021785 RMS(Int)= 0.00052462 Iteration 3 RMS(Cart)= 0.00011035 RMS(Int)= 0.00058758 Iteration 4 RMS(Cart)= 0.00005638 RMS(Int)= 0.00062624 Iteration 5 RMS(Cart)= 0.00002911 RMS(Int)= 0.00064755 Iteration 6 RMS(Cart)= 0.00001520 RMS(Int)= 0.00065895 Iteration 7 RMS(Cart)= 0.00000804 RMS(Int)= 0.00066500 Iteration 8 RMS(Cart)= 0.00000431 RMS(Int)= 0.00066821 Iteration 9 RMS(Cart)= 0.00000233 RMS(Int)= 0.00066992 Iteration 10 RMS(Cart)= 0.00000128 RMS(Int)= 0.00067083 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00067132 ClnCor: largest displacement from symmetrization is 5.23D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01879 0.00900 0.00000 0.01556 0.01555 2.03434 R2 2.50009 0.06948 0.00019 0.08128 0.07804 2.57813 R3 2.50009 0.07021 0.00019 0.08118 0.07804 2.57813 R4 2.02484 -0.00153 0.00000 -0.00303 -0.00303 2.02181 R5 1.89553 0.04448 0.00013 0.05081 0.05272 1.94825 R6 4.15740 0.03622 0.00000 0.00000 0.00000 4.15740 R7 3.21434 0.01554 -0.00041 0.09701 0.09927 3.31361 R8 3.21434 0.01554 -0.00041 0.09701 0.09927 3.31361 R9 3.24926 0.03670 -0.00067 0.25402 0.25318 3.50244 R10 1.89553 0.05006 0.00013 0.05471 0.05272 1.94825 R11 2.02484 -0.00153 0.00000 -0.00303 -0.00303 2.02181 R12 4.15740 0.03909 0.00000 0.00000 0.00000 4.15740 R13 3.21434 0.02901 -0.00041 0.14218 0.09927 3.31361 R14 3.21434 0.02901 -0.00041 0.14218 0.09927 3.31361 R15 2.01879 0.00900 0.00000 0.01556 0.01555 2.03434 R16 2.50009 0.06948 0.00019 0.08128 0.07804 2.57813 R17 2.50009 0.07021 0.00019 0.08118 0.07804 2.57813 R18 2.02484 -0.00153 0.00000 -0.00303 -0.00303 2.02181 R19 1.89553 0.04448 0.00013 0.05081 0.05272 1.94825 R20 1.89553 0.05006 0.00013 0.05471 0.05272 1.94825 R21 2.02484 -0.00153 0.00000 -0.00303 -0.00303 2.02181 A1 2.04406 0.00693 0.00009 0.00731 0.00461 2.04867 A2 2.04406 0.00702 0.00009 0.00742 0.00461 2.04867 A3 2.19343 -0.01400 -0.00019 -0.01526 -0.01016 2.18327 A4 2.20499 -0.00687 -0.00006 -0.02055 -0.02197 2.18302 A5 2.01984 0.01080 0.00007 0.03065 0.03227 2.05211 A6 1.71001 0.00339 0.00008 -0.00745 -0.00655 1.70346 A7 2.05829 -0.00391 -0.00001 -0.00979 -0.01032 2.04796 A8 1.67183 -0.00500 0.00012 -0.04202 -0.04210 1.62972 A9 1.85006 -0.00533 0.00020 -0.08602 -0.08375 1.76631 A10 2.01984 0.00959 0.00007 0.02598 0.03227 2.05211 A11 2.20499 -0.00757 -0.00006 -0.02076 -0.02197 2.18302 A12 1.71001 -0.00130 0.00008 -0.02189 -0.00655 1.70346 A13 2.05829 -0.00196 -0.00001 -0.00476 -0.01032 2.04796 A14 1.29082 0.01466 -0.00020 0.11772 0.08444 1.37526 A15 1.67183 -0.00510 0.00012 -0.04192 -0.04210 1.62972 A16 1.85006 -0.01454 0.00020 -0.11670 -0.08375 1.76631 A17 2.04406 0.00693 0.00009 0.00731 0.00461 2.04867 A18 2.04406 0.00702 0.00009 0.00742 0.00461 2.04867 A19 2.19343 -0.01400 -0.00019 -0.01526 -0.01016 2.18327 A20 1.71001 0.00339 0.00008 -0.00745 -0.00655 1.70346 A21 1.67183 -0.00500 0.00012 -0.04202 -0.04210 1.62972 A22 2.20499 -0.00687 -0.00006 -0.02055 -0.02197 2.18302 A23 2.01984 0.01080 0.00007 0.03065 0.03227 2.05211 A24 2.05829 -0.00391 -0.00001 -0.00979 -0.01032 2.04796 A25 1.85006 -0.00533 0.00020 -0.08602 -0.08375 1.76631 A26 1.71001 -0.00130 0.00008 -0.02189 -0.00655 1.70346 A27 1.29082 0.01466 -0.00020 0.11772 0.08444 1.37526 A28 1.67183 -0.00510 0.00012 -0.04192 -0.04210 1.62972 A29 2.01984 0.00959 0.00007 0.02598 0.03227 2.05211 A30 2.20499 -0.00757 -0.00006 -0.02076 -0.02197 2.18302 A31 2.05829 -0.00196 -0.00001 -0.00476 -0.01032 2.04796 A32 1.85006 -0.01454 0.00020 -0.11670 -0.08375 1.76631 D1 0.01461 -0.00046 -0.00001 -0.00644 -0.00689 0.00772 D2 -3.14007 0.00164 0.00000 0.02193 0.02126 -3.11881 D3 1.81697 -0.00638 0.00019 -0.07268 -0.07137 1.74560 D4 -3.06362 0.00027 -0.00007 0.00372 0.00901 -3.05461 D5 0.06489 0.00237 -0.00006 0.03209 0.03716 0.10205 D6 -1.26126 -0.00564 0.00013 -0.06252 -0.05546 -1.31673 D7 3.14007 -0.00647 0.00000 -0.04021 -0.02126 3.11881 D8 -0.01461 -0.00052 0.00001 0.00345 0.00689 -0.00772 D9 -1.81697 0.00944 -0.00019 0.08102 0.07137 -1.74560 D10 -0.06489 -0.00721 0.00006 -0.05037 -0.03716 -0.10205 D11 3.06362 -0.00126 0.00007 -0.00672 -0.00901 3.05461 D12 1.26126 0.00870 -0.00013 0.07085 0.05546 1.31673 D13 -1.62218 0.00138 -0.00001 0.00913 0.00781 -1.61437 D14 1.50748 0.00326 0.00000 0.03488 0.03362 1.54111 D15 2.04993 0.00122 0.00010 -0.02146 -0.02144 2.02849 D16 -1.99933 -0.00638 0.00009 -0.05535 -0.05517 -2.05450 D17 2.04993 0.00122 0.00010 -0.02146 -0.02144 2.02849 D18 -1.99933 -0.00638 0.00009 -0.05535 -0.05517 -2.05450 D19 1.62218 0.00048 0.00001 0.00187 -0.00781 1.61437 D20 -1.50748 -0.00489 0.00000 -0.03778 -0.03362 -1.54111 D21 0.02965 -0.00235 0.00004 -0.02188 -0.03478 -0.00513 D22 -2.04993 -0.00577 -0.00010 0.00114 0.02144 -2.02849 D23 -0.05029 0.00487 -0.00005 0.03637 0.05902 0.00873 D24 1.99933 0.00370 -0.00009 0.03866 0.05517 2.05450 D25 -2.04993 -0.00577 -0.00010 0.00114 0.02144 -2.02849 D26 -0.05029 0.00487 -0.00005 0.03637 0.05902 0.00873 D27 1.99933 0.00370 -0.00009 0.03866 0.05517 2.05450 D28 1.81697 -0.00638 0.00019 -0.07268 -0.07137 1.74560 D29 0.01461 -0.00046 -0.00001 -0.00644 -0.00689 0.00772 D30 -3.14007 0.00164 0.00000 0.02193 0.02126 -3.11881 D31 -1.26126 -0.00564 0.00013 -0.06252 -0.05546 -1.31673 D32 -3.06362 0.00027 -0.00007 0.00372 0.00901 -3.05461 D33 0.06489 0.00237 -0.00006 0.03209 0.03716 0.10205 D34 -1.81697 0.00944 -0.00019 0.08102 0.07137 -1.74560 D35 3.14007 -0.00647 0.00000 -0.04021 -0.02126 3.11881 D36 -0.01461 -0.00052 0.00001 0.00345 0.00689 -0.00772 D37 1.26126 0.00870 -0.00013 0.07085 0.05546 1.31673 D38 -0.06489 -0.00721 0.00006 -0.05037 -0.03716 -0.10205 D39 3.06362 -0.00126 0.00007 -0.00672 -0.00901 3.05461 D40 -1.62218 0.00138 -0.00001 0.00913 0.00781 -1.61437 D41 1.50748 0.00326 0.00000 0.03488 0.03362 1.54111 D42 0.02965 -0.00235 0.00004 -0.02188 -0.03478 -0.00513 D43 1.62218 0.00048 0.00001 0.00187 -0.00781 1.61437 D44 -1.50748 -0.00489 0.00000 -0.03778 -0.03362 -1.54111 Item Value Threshold Converged? Maximum Force 0.070299 0.000450 NO RMS Force 0.018525 0.000300 NO Maximum Displacement 0.131052 0.001800 NO RMS Displacement 0.040851 0.001200 NO Predicted change in Energy=-4.511331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057712 1.599749 0.000000 2 1 0 -0.508392 2.515410 0.000000 3 6 0 0.350038 1.042821 1.210645 4 1 0 0.054697 1.441833 2.158403 5 1 0 0.909652 0.176964 1.215058 6 6 0 0.350038 1.042821 -1.210645 7 1 0 0.909652 0.176964 -1.215058 8 1 0 0.054697 1.441833 -2.158403 9 6 0 -0.057712 -1.599749 0.000000 10 1 0 0.508392 -2.515410 0.000000 11 6 0 -0.350038 -1.042821 1.210645 12 1 0 -0.054697 -1.441833 2.158403 13 1 0 -0.909652 -0.176964 1.215058 14 6 0 -0.350038 -1.042821 -1.210645 15 1 0 -0.909652 -0.176964 -1.215058 16 1 0 -0.054697 -1.441833 -2.158403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076526 0.000000 3 C 1.364289 2.090713 0.000000 4 H 2.164174 2.475548 1.069898 0.000000 5 H 2.055842 2.992582 1.030968 1.794643 0.000000 6 C 1.364289 2.090713 2.421290 3.405426 2.635700 7 H 2.055842 2.992582 2.635700 3.702848 2.430117 8 H 2.164174 2.475548 3.405426 4.316806 3.702848 9 C 3.201580 4.139764 2.935148 3.731295 2.359845 10 H 4.139764 5.132543 3.761880 4.530377 2.980982 11 C 2.935148 3.761880 2.200001 2.689899 1.753485 12 H 3.731295 4.530377 2.689899 2.885740 2.107219 13 H 2.359845 2.980982 1.753485 2.107219 1.853410 14 C 2.935148 3.761880 3.271491 4.205687 2.993114 15 H 2.359845 2.980982 2.993114 3.864028 3.056239 16 H 3.731295 4.530377 4.205687 5.192525 3.864028 6 7 8 9 10 6 C 0.000000 7 H 1.030968 0.000000 8 H 1.069898 1.794643 0.000000 9 C 2.935148 2.359845 3.731295 0.000000 10 H 3.761880 2.980982 4.530377 1.076526 0.000000 11 C 3.271491 2.993114 4.205687 1.364289 2.090713 12 H 4.205687 3.864028 5.192525 2.164174 2.475548 13 H 2.993114 3.056239 3.864028 2.055842 2.992582 14 C 2.200001 1.753485 2.689899 1.364289 2.090713 15 H 1.753485 1.853410 2.107219 2.055842 2.992582 16 H 2.689899 2.107219 2.885740 2.164174 2.475548 11 12 13 14 15 11 C 0.000000 12 H 1.069898 0.000000 13 H 1.030968 1.794643 0.000000 14 C 2.421290 3.405426 2.635700 0.000000 15 H 2.635700 3.702848 2.430117 1.030968 0.000000 16 H 3.405426 4.316806 3.702848 1.069898 1.794643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794594 1.389657 0.000000 2 1 0 0.718903 2.463519 0.000000 3 6 0 0.794594 0.760671 1.210645 4 1 0 0.718532 1.251234 2.158403 5 1 0 0.887686 -0.266076 1.215058 6 6 0 0.794594 0.760671 -1.210645 7 1 0 0.887686 -0.266076 -1.215058 8 1 0 0.718532 1.251234 -2.158403 9 6 0 -0.794594 -1.389657 0.000000 10 1 0 -0.718903 -2.463519 0.000000 11 6 0 -0.794594 -0.760671 1.210645 12 1 0 -0.718532 -1.251234 2.158403 13 1 0 -0.887686 0.266076 1.215058 14 6 0 -0.794594 -0.760671 -1.210645 15 1 0 -0.887686 0.266076 -1.215058 16 1 0 -0.718532 -1.251234 -2.158403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9382531 3.4923582 2.1733133 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4610831291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 4.68D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008070 Ang= 0.92 deg. Initial guess orbital symmetries: Occupied (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.465435495 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.9981 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 -0.013475228 0.033204929 0.000000000 2 1 -0.003633679 -0.001148375 0.000000000 3 6 0.020860587 0.026125977 -0.002143327 4 1 -0.002654548 0.002829177 -0.001701212 5 1 0.055649070 0.002062119 0.010918466 6 6 0.020860587 0.026125977 0.002143327 7 1 0.055649070 0.002062119 -0.010918466 8 1 -0.002654548 0.002829177 0.001701212 9 6 0.013475228 -0.033204929 0.000000000 10 1 0.003633679 0.001148375 0.000000000 11 6 -0.020860587 -0.026125977 -0.002143327 12 1 0.002654548 -0.002829177 -0.001701212 13 1 -0.055649070 -0.002062119 0.010918466 14 6 -0.020860587 -0.026125977 0.002143327 15 1 -0.055649070 -0.002062119 -0.010918466 16 1 0.002654548 -0.002829177 0.001701212 ------------------------------------------------------------------- Cartesian Forces: Max 0.055649070 RMS 0.020432592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029000190 RMS 0.009387602 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.12D-02 DEPred=-4.51D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5432D+00 Trust test= 1.14D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01665 0.01731 0.01739 0.02181 0.02282 Eigenvalues --- 0.02761 0.03111 0.03657 0.03933 0.03943 Eigenvalues --- 0.04457 0.05337 0.06030 0.06528 0.08738 Eigenvalues --- 0.10226 0.11193 0.11754 0.12197 0.12214 Eigenvalues --- 0.12661 0.13363 0.14804 0.15950 0.15957 Eigenvalues --- 0.16668 0.30366 0.30836 0.32166 0.33621 Eigenvalues --- 0.36949 0.36949 0.36949 0.36952 0.37216 Eigenvalues --- 0.37240 0.37561 0.39042 0.41469 0.70124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.55943034D-02 EMin= 1.66490061D-02 Quartic linear search produced a step of 1.62469. Iteration 1 RMS(Cart)= 0.06686146 RMS(Int)= 0.05071712 Iteration 2 RMS(Cart)= 0.02656992 RMS(Int)= 0.01183131 Iteration 3 RMS(Cart)= 0.00579688 RMS(Int)= 0.00754804 Iteration 4 RMS(Cart)= 0.00005311 RMS(Int)= 0.00754780 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00754780 Iteration 1 RMS(Cart)= 0.00236856 RMS(Int)= 0.00234484 Iteration 2 RMS(Cart)= 0.00115192 RMS(Int)= 0.00262031 Iteration 3 RMS(Cart)= 0.00056247 RMS(Int)= 0.00292184 Iteration 4 RMS(Cart)= 0.00027637 RMS(Int)= 0.00309891 Iteration 5 RMS(Cart)= 0.00013700 RMS(Int)= 0.00319240 Iteration 6 RMS(Cart)= 0.00006871 RMS(Int)= 0.00324034 Iteration 7 RMS(Cart)= 0.00003498 RMS(Int)= 0.00326475 Iteration 8 RMS(Cart)= 0.00001812 RMS(Int)= 0.00327719 Iteration 9 RMS(Cart)= 0.00000957 RMS(Int)= 0.00328357 Iteration 10 RMS(Cart)= 0.00000515 RMS(Int)= 0.00328686 Iteration 11 RMS(Cart)= 0.00000283 RMS(Int)= 0.00328857 Iteration 12 RMS(Cart)= 0.00000158 RMS(Int)= 0.00328947 Iteration 13 RMS(Cart)= 0.00000089 RMS(Int)= 0.00328994 ClnCor: largest displacement from symmetrization is 3.36D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 0.00093 0.02526 -0.01264 0.01262 2.04696 R2 2.57813 0.01431 0.12679 -0.08680 0.03728 2.61541 R3 2.57813 0.01500 0.12679 -0.08662 0.03728 2.61541 R4 2.02181 0.00028 -0.00492 0.00402 -0.00090 2.02091 R5 1.94825 0.01799 0.08565 -0.02995 0.06717 2.01542 R6 4.15740 0.02222 0.00001 0.00000 0.00000 4.15740 R7 3.31361 0.01825 0.16128 0.16705 0.34810 3.66171 R8 3.31361 0.01825 0.16128 0.16705 0.34810 3.66171 R9 3.50244 0.02811 0.41134 0.28229 0.68446 4.18690 R10 1.94825 0.02336 0.08565 -0.02332 0.06717 2.01542 R11 2.02181 0.00028 -0.00492 0.00402 -0.00090 2.02091 R12 4.15740 0.02424 0.00001 0.00000 0.00000 4.15740 R13 3.31361 0.02900 0.16128 0.19028 0.34810 3.66171 R14 3.31361 0.02900 0.16128 0.19028 0.34810 3.66171 R15 2.03434 0.00093 0.02526 -0.01264 0.01262 2.04696 R16 2.57813 0.01431 0.12679 -0.08680 0.03728 2.61541 R17 2.57813 0.01500 0.12679 -0.08662 0.03728 2.61541 R18 2.02181 0.00028 -0.00492 0.00402 -0.00090 2.02091 R19 1.94825 0.01799 0.08565 -0.02995 0.06717 2.01542 R20 1.94825 0.02336 0.08565 -0.02332 0.06717 2.01542 R21 2.02181 0.00028 -0.00492 0.00402 -0.00090 2.02091 A1 2.04867 0.00495 0.00749 0.00337 0.00668 2.05536 A2 2.04867 0.00503 0.00749 0.00364 0.00668 2.05536 A3 2.18327 -0.01004 -0.01651 -0.00802 -0.01680 2.16647 A4 2.18302 -0.00583 -0.03570 -0.02974 -0.07102 2.11200 A5 2.05211 0.00754 0.05244 0.02817 0.08708 2.13920 A6 1.70346 0.00234 -0.01065 -0.00871 -0.01766 1.68580 A7 2.04796 -0.00173 -0.01677 0.00114 -0.01959 2.02838 A8 1.62972 -0.00345 -0.06841 -0.03597 -0.10444 1.52529 A9 1.76631 -0.00341 -0.13606 -0.08515 -0.20812 1.55819 A10 2.05211 0.00677 0.05244 0.02585 0.08708 2.13920 A11 2.18302 -0.00648 -0.03570 -0.02976 -0.07102 2.11200 A12 1.70346 -0.00133 -0.01065 -0.01703 -0.01766 1.68580 A13 2.04796 -0.00035 -0.01677 0.00339 -0.01959 2.02838 A14 1.37526 0.01054 0.13719 0.10118 0.19960 1.57487 A15 1.62972 -0.00369 -0.06841 -0.03568 -0.10444 1.52529 A16 1.76631 -0.01056 -0.13606 -0.10141 -0.20812 1.55819 A17 2.04867 0.00495 0.00749 0.00337 0.00668 2.05536 A18 2.04867 0.00503 0.00749 0.00364 0.00668 2.05536 A19 2.18327 -0.01004 -0.01651 -0.00802 -0.01680 2.16647 A20 1.70346 0.00234 -0.01065 -0.00871 -0.01766 1.68580 A21 1.62972 -0.00345 -0.06841 -0.03597 -0.10444 1.52529 A22 2.18302 -0.00583 -0.03570 -0.02974 -0.07102 2.11200 A23 2.05211 0.00754 0.05244 0.02817 0.08708 2.13920 A24 2.04796 -0.00173 -0.01677 0.00114 -0.01959 2.02838 A25 1.76631 -0.00341 -0.13606 -0.08515 -0.20812 1.55819 A26 1.70346 -0.00133 -0.01065 -0.01703 -0.01766 1.68580 A27 1.37526 0.01054 0.13719 0.10118 0.19960 1.57487 A28 1.62972 -0.00369 -0.06841 -0.03568 -0.10444 1.52529 A29 2.05211 0.00677 0.05244 0.02585 0.08708 2.13920 A30 2.18302 -0.00648 -0.03570 -0.02976 -0.07102 2.11200 A31 2.04796 -0.00035 -0.01677 0.00339 -0.01959 2.02838 A32 1.76631 -0.01056 -0.13606 -0.10141 -0.20812 1.55819 D1 0.00772 -0.00057 -0.01120 -0.01489 -0.03018 -0.02246 D2 -3.11881 0.00079 0.03454 0.01925 0.04949 -3.06933 D3 1.74560 -0.00463 -0.11595 -0.07374 -0.18126 1.56434 D4 -3.05461 0.00008 0.01464 0.00048 0.01097 -3.04364 D5 0.10205 0.00144 0.06037 0.03462 0.09063 0.19268 D6 -1.31673 -0.00398 -0.09011 -0.05836 -0.14012 -1.45684 D7 3.11881 -0.00446 -0.03454 -0.02817 -0.04949 3.06933 D8 -0.00772 -0.00008 0.01120 0.01430 0.03018 0.02246 D9 -1.74560 0.00714 0.11595 0.07889 0.18126 -1.56434 D10 -0.10205 -0.00511 -0.06037 -0.04356 -0.09063 -0.19268 D11 3.05461 -0.00073 -0.01464 -0.00109 -0.01097 3.04364 D12 1.31673 0.00649 0.09011 0.06350 0.14012 1.45684 D13 -1.61437 0.00060 0.01269 0.00353 0.00095 -1.61341 D14 1.54111 0.00190 0.05463 0.03529 0.07756 1.61867 D15 2.02849 0.00123 -0.03483 -0.02116 -0.06061 1.96788 D16 -2.05450 -0.00505 -0.08963 -0.06055 -0.15033 -2.20482 D17 2.02849 0.00123 -0.03483 -0.02116 -0.06061 1.96788 D18 -2.05450 -0.00505 -0.08963 -0.06055 -0.15033 -2.20482 D19 1.61437 0.00093 -0.01269 0.00218 -0.00095 1.61341 D20 -1.54111 -0.00317 -0.05463 -0.03726 -0.07756 -1.61867 D21 -0.00513 -0.00179 -0.05651 -0.02585 -0.09147 -0.09660 D22 -2.02849 -0.00462 0.03483 0.01053 0.06061 -1.96788 D23 0.00873 0.00302 0.09589 0.04457 0.16741 0.17614 D24 2.05450 0.00301 0.08963 0.05129 0.15033 2.20482 D25 -2.02849 -0.00462 0.03483 0.01053 0.06061 -1.96788 D26 0.00873 0.00302 0.09589 0.04457 0.16741 0.17614 D27 2.05450 0.00301 0.08963 0.05129 0.15033 2.20482 D28 1.74560 -0.00463 -0.11595 -0.07374 -0.18126 1.56434 D29 0.00772 -0.00057 -0.01120 -0.01489 -0.03018 -0.02246 D30 -3.11881 0.00079 0.03454 0.01925 0.04949 -3.06933 D31 -1.31673 -0.00398 -0.09011 -0.05836 -0.14012 -1.45684 D32 -3.05461 0.00008 0.01464 0.00048 0.01097 -3.04364 D33 0.10205 0.00144 0.06037 0.03462 0.09063 0.19268 D34 -1.74560 0.00714 0.11595 0.07889 0.18126 -1.56434 D35 3.11881 -0.00446 -0.03454 -0.02817 -0.04949 3.06933 D36 -0.00772 -0.00008 0.01120 0.01430 0.03018 0.02246 D37 1.31673 0.00649 0.09011 0.06350 0.14012 1.45684 D38 -0.10205 -0.00511 -0.06037 -0.04356 -0.09063 -0.19268 D39 3.05461 -0.00073 -0.01464 -0.00109 -0.01097 3.04364 D40 -1.61437 0.00060 0.01269 0.00353 0.00095 -1.61341 D41 1.54111 0.00190 0.05463 0.03529 0.07756 1.61867 D42 -0.00513 -0.00179 -0.05651 -0.02585 -0.09147 -0.09660 D43 1.61437 0.00093 -0.01269 0.00218 -0.00095 1.61341 D44 -1.54111 -0.00317 -0.05463 -0.03726 -0.07756 -1.61867 Item Value Threshold Converged? Maximum Force 0.029389 0.000450 NO RMS Force 0.008208 0.000300 NO Maximum Displacement 0.337906 0.001800 NO RMS Displacement 0.087448 0.001200 NO Predicted change in Energy=-5.679475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078299 1.580156 0.000000 2 1 0 -0.568014 2.449416 0.000000 3 6 0 0.407667 1.021670 1.222747 4 1 0 0.052176 1.447996 2.136823 5 1 0 1.088464 0.206102 1.316658 6 6 0 0.407667 1.021670 -1.222747 7 1 0 1.088464 0.206102 -1.316658 8 1 0 0.052176 1.447996 -2.136823 9 6 0 -0.078299 -1.580156 0.000000 10 1 0 0.568014 -2.449416 0.000000 11 6 0 -0.407667 -1.021670 1.222747 12 1 0 -0.052176 -1.447996 2.136823 13 1 0 -1.088464 -0.206102 1.316658 14 6 0 -0.407667 -1.021670 -1.222747 15 1 0 -1.088464 -0.206102 -1.316658 16 1 0 -0.052176 -1.447996 -2.136823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083205 0.000000 3 C 1.384016 2.117905 0.000000 4 H 2.141065 2.439977 1.069422 0.000000 5 H 2.154541 3.083823 1.066515 1.813522 0.000000 6 C 1.384016 2.117905 2.445493 3.405119 2.752674 7 H 2.154541 3.083823 2.752674 3.813492 2.633317 8 H 2.141065 2.439977 3.405119 4.273645 3.813492 9 C 3.164190 4.059221 2.915608 3.708468 2.507119 10 H 4.059221 5.028828 3.683647 4.474586 3.009358 11 C 2.915608 3.683647 2.200002 2.673245 1.937692 12 H 3.708468 4.474586 2.673245 2.897871 2.170200 13 H 2.507119 3.009358 1.937692 2.170200 2.215610 14 C 2.915608 3.683647 3.289444 4.194926 3.192869 15 H 2.507119 3.009358 3.192869 3.995451 3.441407 16 H 3.708468 4.474586 4.194926 5.163497 3.995451 6 7 8 9 10 6 C 0.000000 7 H 1.066515 0.000000 8 H 1.069422 1.813522 0.000000 9 C 2.915608 2.507119 3.708468 0.000000 10 H 3.683647 3.009358 4.474586 1.083205 0.000000 11 C 3.289444 3.192869 4.194926 1.384016 2.117905 12 H 4.194926 3.995451 5.163497 2.141065 2.439977 13 H 3.192869 3.441407 3.995451 2.154541 3.083823 14 C 2.200002 1.937692 2.673245 1.384016 2.117905 15 H 1.937692 2.215610 2.170200 2.154541 3.083823 16 H 2.673245 2.170200 2.897871 2.141065 2.439977 11 12 13 14 15 11 C 0.000000 12 H 1.069422 0.000000 13 H 1.066515 1.813522 0.000000 14 C 2.445493 3.405119 2.752674 0.000000 15 H 2.752674 3.813492 2.633317 1.066515 0.000000 16 H 3.405119 4.273645 3.813492 1.069422 1.813522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870148 1.321313 0.000000 2 1 0 0.755013 2.398382 0.000000 3 6 0 0.870148 0.672938 1.222747 4 1 0 0.780510 1.220745 2.136823 5 1 0 1.042260 -0.375400 1.316658 6 6 0 0.870148 0.672938 -1.222747 7 1 0 1.042260 -0.375400 -1.316658 8 1 0 0.780510 1.220745 -2.136823 9 6 0 -0.870148 -1.321313 0.000000 10 1 0 -0.755013 -2.398382 0.000000 11 6 0 -0.870148 -0.672938 1.222747 12 1 0 -0.780510 -1.220745 2.136823 13 1 0 -1.042260 0.375400 1.316658 14 6 0 -0.870148 -0.672938 -1.222747 15 1 0 -1.042260 0.375400 -1.316658 16 1 0 -0.780510 -1.220745 -2.136823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7254432 3.5021132 2.1813664 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3894925926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 6.23D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.000000 0.000000 0.034568 Ang= 3.96 deg. Initial guess orbital symmetries: Occupied (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.532495337 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0011 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 0.005528038 0.000147428 0.000000000 2 1 0.001046183 -0.005936036 0.000000000 3 6 0.017620469 0.000181584 -0.009812679 4 1 -0.000760815 0.001607770 0.001923682 5 1 0.024553329 0.023666776 0.000871273 6 6 0.017620469 0.000181584 0.009812679 7 1 0.024553329 0.023666776 -0.000871273 8 1 -0.000760815 0.001607770 -0.001923682 9 6 -0.005528038 -0.000147428 0.000000000 10 1 -0.001046183 0.005936036 0.000000000 11 6 -0.017620469 -0.000181584 -0.009812679 12 1 0.000760815 -0.001607770 0.001923682 13 1 -0.024553329 -0.023666776 0.000871273 14 6 -0.017620469 -0.000181584 0.009812679 15 1 -0.024553329 -0.023666776 -0.000871273 16 1 0.000760815 -0.001607770 -0.001923682 ------------------------------------------------------------------- Cartesian Forces: Max 0.024553329 RMS 0.011586142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022892735 RMS 0.005629658 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.71D-02 DEPred=-5.68D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 1.4270D+00 4.0097D+00 Trust test= 1.18D+00 RLast= 1.34D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.309 exceeds DXMaxT= 1.427 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09595944 RMS(Int)= 0.16423570 Iteration 2 RMS(Cart)= 0.07258452 RMS(Int)= 0.09614447 Iteration 3 RMS(Cart)= 0.03537818 RMS(Int)= 0.05443240 Iteration 4 RMS(Cart)= 0.01973896 RMS(Int)= 0.03638412 Iteration 5 RMS(Cart)= 0.00744841 RMS(Int)= 0.03456871 Iteration 6 RMS(Cart)= 0.00023631 RMS(Int)= 0.03456783 Iteration 7 RMS(Cart)= 0.00000923 RMS(Int)= 0.03456783 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.03456783 Iteration 1 RMS(Cart)= 0.00825283 RMS(Int)= 0.00714447 Iteration 2 RMS(Cart)= 0.00382723 RMS(Int)= 0.00797939 Iteration 3 RMS(Cart)= 0.00178266 RMS(Int)= 0.00884846 Iteration 4 RMS(Cart)= 0.00083807 RMS(Int)= 0.00933560 Iteration 5 RMS(Cart)= 0.00040023 RMS(Int)= 0.00958308 Iteration 6 RMS(Cart)= 0.00019574 RMS(Int)= 0.00970622 Iteration 7 RMS(Cart)= 0.00009889 RMS(Int)= 0.00976762 Iteration 8 RMS(Cart)= 0.00005194 RMS(Int)= 0.00979856 Iteration 9 RMS(Cart)= 0.00002839 RMS(Int)= 0.00981441 Iteration 10 RMS(Cart)= 0.00001607 RMS(Int)= 0.00982268 Iteration 11 RMS(Cart)= 0.00000935 RMS(Int)= 0.00982708 Iteration 12 RMS(Cart)= 0.00000554 RMS(Int)= 0.00982946 Iteration 13 RMS(Cart)= 0.00000332 RMS(Int)= 0.00983078 Iteration 14 RMS(Cart)= 0.00000201 RMS(Int)= 0.00983152 Iteration 15 RMS(Cart)= 0.00000122 RMS(Int)= 0.00983195 Iteration 16 RMS(Cart)= 0.00000074 RMS(Int)= 0.00983219 ClnCor: largest displacement from symmetrization is 2.17D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04696 -0.00539 0.02524 0.00000 0.02525 2.07221 R2 2.61541 -0.00835 0.07455 0.00000 0.07158 2.68699 R3 2.61541 -0.00795 0.07455 0.00000 0.07158 2.68699 R4 2.02091 0.00254 -0.00180 0.00000 -0.00180 2.01911 R5 2.01542 -0.01251 0.13435 0.00000 0.17212 2.18754 R6 4.15740 0.00208 0.00000 0.00000 0.00000 4.15740 R7 3.66171 0.01681 0.69620 0.00000 0.76633 4.42804 R8 3.66171 0.01681 0.69620 0.00000 0.76633 4.42804 R9 4.18690 0.01534 1.36891 0.00000 1.30799 5.49489 R10 2.01542 -0.00872 0.13435 0.00000 0.17212 2.18754 R11 2.02091 0.00254 -0.00180 0.00000 -0.00180 2.01911 R12 4.15740 0.00360 0.00000 0.00000 0.00000 4.15740 R13 3.66171 0.02289 0.69620 0.00000 0.76633 4.42804 R14 3.66171 0.02289 0.69620 0.00000 0.76633 4.42804 R15 2.04696 -0.00539 0.02524 0.00000 0.02525 2.07221 R16 2.61541 -0.00835 0.07455 0.00000 0.07158 2.68699 R17 2.61541 -0.00795 0.07455 0.00000 0.07158 2.68699 R18 2.02091 0.00254 -0.00180 0.00000 -0.00180 2.01911 R19 2.01542 -0.01251 0.13435 0.00000 0.17212 2.18754 R20 2.01542 -0.00872 0.13435 0.00000 0.17212 2.18754 R21 2.02091 0.00254 -0.00180 0.00000 -0.00180 2.01911 A1 2.05536 -0.00064 0.01337 0.00000 0.00506 2.06041 A2 2.05536 -0.00059 0.01337 0.00000 0.00506 2.06041 A3 2.16647 0.00117 -0.03360 0.00000 -0.01894 2.14752 A4 2.11200 0.00011 -0.14203 0.00000 -0.15849 1.95351 A5 2.13920 -0.00049 0.17417 0.00000 0.17185 2.31104 A6 1.68580 -0.00115 -0.03531 0.00000 -0.04625 1.63955 A7 2.02838 0.00024 -0.03917 0.00000 -0.03492 1.99345 A8 1.52529 -0.00094 -0.20888 0.00000 -0.19317 1.33212 A9 1.55819 -0.00378 -0.41624 0.00000 -0.36312 1.19507 A10 2.13920 -0.00038 0.17417 0.00000 0.17185 2.31104 A11 2.11200 -0.00024 -0.14203 0.00000 -0.15849 1.95351 A12 1.68580 -0.00272 -0.03531 0.00000 -0.04625 1.63955 A13 2.02838 0.00037 -0.03917 0.00000 -0.03492 1.99345 A14 1.57487 0.00698 0.39921 0.00000 0.30003 1.87490 A15 1.52529 -0.00134 -0.20888 0.00000 -0.19317 1.33212 A16 1.55819 -0.00693 -0.41624 0.00000 -0.36312 1.19507 A17 2.05536 -0.00064 0.01337 0.00000 0.00506 2.06041 A18 2.05536 -0.00059 0.01337 0.00000 0.00506 2.06041 A19 2.16647 0.00117 -0.03360 0.00000 -0.01894 2.14752 A20 1.68580 -0.00115 -0.03531 0.00000 -0.04625 1.63955 A21 1.52529 -0.00094 -0.20888 0.00000 -0.19317 1.33212 A22 2.11200 0.00011 -0.14203 0.00000 -0.15849 1.95351 A23 2.13920 -0.00049 0.17417 0.00000 0.17185 2.31104 A24 2.02838 0.00024 -0.03917 0.00000 -0.03492 1.99345 A25 1.55819 -0.00378 -0.41624 0.00000 -0.36312 1.19507 A26 1.68580 -0.00272 -0.03531 0.00000 -0.04625 1.63955 A27 1.57487 0.00698 0.39921 0.00000 0.30003 1.87490 A28 1.52529 -0.00134 -0.20888 0.00000 -0.19317 1.33212 A29 2.13920 -0.00038 0.17417 0.00000 0.17185 2.31104 A30 2.11200 -0.00024 -0.14203 0.00000 -0.15849 1.95351 A31 2.02838 0.00037 -0.03917 0.00000 -0.03492 1.99345 A32 1.55819 -0.00693 -0.41624 0.00000 -0.36312 1.19507 D1 -0.02246 -0.00097 -0.06035 0.00000 -0.08086 -0.10332 D2 -3.06933 0.00095 0.09897 0.00000 0.08332 -2.98601 D3 1.56434 -0.00275 -0.36253 0.00000 -0.32661 1.23773 D4 -3.04364 -0.00039 0.02194 0.00000 -0.01324 -3.05688 D5 0.19268 0.00153 0.18126 0.00000 0.15094 0.34362 D6 -1.45684 -0.00217 -0.28024 0.00000 -0.25899 -1.71583 D7 3.06933 -0.00259 -0.09897 0.00000 -0.08332 2.98601 D8 0.02246 0.00071 0.06035 0.00000 0.08086 0.10332 D9 -1.56434 0.00395 0.36253 0.00000 0.32661 -1.23773 D10 -0.19268 -0.00317 -0.18126 0.00000 -0.15094 -0.34362 D11 3.04364 0.00012 -0.02194 0.00000 0.01324 3.05688 D12 1.45684 0.00336 0.28024 0.00000 0.25899 1.71583 D13 -1.61341 -0.00158 0.00191 0.00000 -0.08758 -1.70100 D14 1.61867 0.00026 0.15512 0.00000 0.08538 1.70405 D15 1.96788 -0.00097 -0.12123 0.00000 -0.13535 1.83253 D16 -2.20482 -0.00098 -0.30065 0.00000 -0.29765 -2.50247 D17 1.96788 -0.00097 -0.12123 0.00000 -0.13535 1.83253 D18 -2.20482 -0.00098 -0.30065 0.00000 -0.29765 -2.50247 D19 1.61341 0.00204 -0.00191 0.00000 0.08758 1.70100 D20 -1.61867 -0.00113 -0.15512 0.00000 -0.08538 -1.70405 D21 -0.09660 0.00081 -0.18293 0.00000 -0.16757 -0.26417 D22 -1.96788 0.00002 0.12123 0.00000 0.13535 -1.83253 D23 0.17614 0.00040 0.33482 0.00000 0.38073 0.55687 D24 2.20482 0.00045 0.30065 0.00000 0.29765 2.50247 D25 -1.96788 0.00002 0.12123 0.00000 0.13535 -1.83253 D26 0.17614 0.00040 0.33482 0.00000 0.38073 0.55687 D27 2.20482 0.00045 0.30065 0.00000 0.29765 2.50247 D28 1.56434 -0.00275 -0.36253 0.00000 -0.32661 1.23773 D29 -0.02246 -0.00097 -0.06035 0.00000 -0.08086 -0.10332 D30 -3.06933 0.00095 0.09897 0.00000 0.08332 -2.98601 D31 -1.45684 -0.00217 -0.28024 0.00000 -0.25899 -1.71583 D32 -3.04364 -0.00039 0.02194 0.00000 -0.01324 -3.05688 D33 0.19268 0.00153 0.18126 0.00000 0.15094 0.34362 D34 -1.56434 0.00395 0.36253 0.00000 0.32661 -1.23773 D35 3.06933 -0.00259 -0.09897 0.00000 -0.08332 2.98601 D36 0.02246 0.00071 0.06035 0.00000 0.08086 0.10332 D37 1.45684 0.00336 0.28024 0.00000 0.25899 1.71583 D38 -0.19268 -0.00317 -0.18126 0.00000 -0.15094 -0.34362 D39 3.04364 0.00012 -0.02194 0.00000 0.01324 3.05688 D40 -1.61341 -0.00158 0.00191 0.00000 -0.08758 -1.70100 D41 1.61867 0.00026 0.15512 0.00000 0.08538 1.70405 D42 -0.09660 0.00081 -0.18293 0.00000 -0.16757 -0.26417 D43 1.61341 0.00204 -0.00191 0.00000 0.08758 1.70100 D44 -1.61867 -0.00113 -0.15512 0.00000 -0.08538 -1.70405 Item Value Threshold Converged? Maximum Force 0.021244 0.000450 NO RMS Force 0.005656 0.000300 NO Maximum Displacement 0.641151 0.001800 NO RMS Displacement 0.185784 0.001200 NO Predicted change in Energy=-4.809295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130768 1.495066 0.000000 2 1 0 -0.670282 2.243915 0.000000 3 6 0 0.542878 0.956706 1.249845 4 1 0 0.064253 1.443984 2.071491 5 1 0 1.427746 0.274451 1.552442 6 6 0 0.542878 0.956706 -1.249845 7 1 0 1.427746 0.274451 -1.552442 8 1 0 0.064253 1.443984 -2.071491 9 6 0 -0.130768 -1.495066 0.000000 10 1 0 0.670282 -2.243915 0.000000 11 6 0 -0.542878 -0.956706 1.249845 12 1 0 -0.064253 -1.443984 2.071491 13 1 0 -1.427746 -0.274451 1.552442 14 6 0 -0.542878 -0.956706 -1.249845 15 1 0 -1.427746 -0.274451 -1.552442 16 1 0 -0.064253 -1.443984 -2.071491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096565 0.000000 3 C 1.421893 2.165820 0.000000 4 H 2.073188 2.338911 1.068469 0.000000 5 H 2.362653 3.269646 1.157596 1.869849 0.000000 6 C 1.421893 2.165820 2.499690 3.390840 3.016832 7 H 2.362653 3.269646 3.016832 4.044727 3.104884 8 H 2.073188 2.338911 3.390840 4.142982 4.044727 9 C 3.001548 3.777705 2.833213 3.600990 2.823160 10 H 3.777705 4.683773 3.438360 4.273049 3.053849 11 C 2.833213 3.438360 2.200003 2.609027 2.343218 12 H 3.600990 4.273049 2.609027 2.890826 2.334200 13 H 2.823160 3.053849 2.343218 2.334200 2.907770 14 C 2.833213 3.438360 3.329934 4.142849 3.640319 15 H 2.823160 3.053849 3.640319 4.279249 4.253873 16 H 3.600990 4.273049 4.142849 5.051849 4.279249 6 7 8 9 10 6 C 0.000000 7 H 1.157596 0.000000 8 H 1.068469 1.869849 0.000000 9 C 2.833213 2.823160 3.600990 0.000000 10 H 3.438360 3.053849 4.273049 1.096565 0.000000 11 C 3.329934 3.640319 4.142849 1.421893 2.165820 12 H 4.142849 4.279249 5.051849 2.073188 2.338911 13 H 3.640319 4.253873 4.279249 2.362653 3.269646 14 C 2.200003 2.343218 2.609027 1.421893 2.165820 15 H 2.343218 2.907770 2.334200 2.362653 3.269646 16 H 2.609027 2.334200 2.890826 2.073188 2.338911 11 12 13 14 15 11 C 0.000000 12 H 1.068469 0.000000 13 H 1.157596 1.869849 0.000000 14 C 2.499690 3.390840 3.016832 0.000000 15 H 3.016832 4.044727 3.104884 1.157596 0.000000 16 H 3.390840 4.142982 4.044727 1.068469 1.869849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012604 1.107680 0.000000 2 1 0 0.831709 2.189222 0.000000 3 6 0 1.012604 0.429693 1.249845 4 1 0 0.928738 1.107549 2.071491 5 1 0 1.300534 -0.649918 1.552442 6 6 0 1.012604 0.429693 -1.249845 7 1 0 1.300534 -0.649918 -1.552442 8 1 0 0.928738 1.107549 -2.071491 9 6 0 -1.012604 -1.107680 0.000000 10 1 0 -0.831709 -2.189222 0.000000 11 6 0 -1.012604 -0.429693 1.249845 12 1 0 -0.928738 -1.107549 2.071491 13 1 0 -1.300534 0.649918 1.552442 14 6 0 -1.012604 -0.429693 -1.249845 15 1 0 -1.300534 0.649918 -1.552442 16 1 0 -0.928738 -1.107549 -2.071491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2970317 3.6063945 2.2311112 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7436371006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.71D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996292 0.000000 0.000000 0.086033 Ang= 9.87 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.555233139 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0058 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 0.050128856 -0.035957403 0.000000000 2 1 0.012093309 -0.012347796 0.000000000 3 6 0.003544634 -0.023824783 -0.009958417 4 1 0.003880867 -0.001838060 0.012407332 5 1 -0.029158372 0.044334595 -0.027074591 6 6 0.003544634 -0.023824783 0.009958417 7 1 -0.029158372 0.044334595 0.027074591 8 1 0.003880867 -0.001838060 -0.012407332 9 6 -0.050128856 0.035957403 0.000000000 10 1 -0.012093309 0.012347796 0.000000000 11 6 -0.003544634 0.023824783 -0.009958417 12 1 -0.003880867 0.001838060 0.012407332 13 1 0.029158372 -0.044334595 -0.027074591 14 6 -0.003544634 0.023824783 0.009958417 15 1 0.029158372 -0.044334595 0.027074591 16 1 -0.003880867 0.001838060 -0.012407332 ------------------------------------------------------------------- Cartesian Forces: Max 0.050128856 RMS 0.023189102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058312361 RMS 0.016203260 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01450 0.01755 0.01816 0.02109 0.02221 Eigenvalues --- 0.02656 0.02972 0.03525 0.04385 0.04504 Eigenvalues --- 0.04612 0.05289 0.07146 0.08481 0.09061 Eigenvalues --- 0.09833 0.10110 0.11325 0.12226 0.12294 Eigenvalues --- 0.12417 0.14174 0.14878 0.15730 0.15751 Eigenvalues --- 0.17328 0.31275 0.31710 0.32481 0.34925 Eigenvalues --- 0.36627 0.36949 0.36949 0.36949 0.37000 Eigenvalues --- 0.37216 0.37534 0.39453 0.41469 0.72253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38344992D-02 EMin= 1.45019482D-02 Quartic linear search produced a step of -0.34352. Iteration 1 RMS(Cart)= 0.05971274 RMS(Int)= 0.01051190 Iteration 2 RMS(Cart)= 0.00531708 RMS(Int)= 0.00567104 Iteration 3 RMS(Cart)= 0.00005921 RMS(Int)= 0.00567067 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00567067 Iteration 1 RMS(Cart)= 0.00081043 RMS(Int)= 0.00073283 Iteration 2 RMS(Cart)= 0.00038388 RMS(Int)= 0.00081876 Iteration 3 RMS(Cart)= 0.00018298 RMS(Int)= 0.00091052 Iteration 4 RMS(Cart)= 0.00008805 RMS(Int)= 0.00096331 Iteration 5 RMS(Cart)= 0.00004296 RMS(Int)= 0.00099077 Iteration 6 RMS(Cart)= 0.00002137 RMS(Int)= 0.00100471 Iteration 7 RMS(Cart)= 0.00001090 RMS(Int)= 0.00101178 Iteration 8 RMS(Cart)= 0.00000573 RMS(Int)= 0.00101539 Iteration 9 RMS(Cart)= 0.00000310 RMS(Int)= 0.00101725 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00101823 Iteration 11 RMS(Cart)= 0.00000099 RMS(Int)= 0.00101875 ClnCor: largest displacement from symmetrization is 2.65D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07221 -0.01727 -0.00867 -0.01982 -0.02849 2.04372 R2 2.68699 -0.03941 -0.02459 -0.01646 -0.03867 2.64832 R3 2.68699 -0.04020 -0.02459 -0.01600 -0.03867 2.64832 R4 2.01911 0.00696 0.00062 0.00998 0.01059 2.02971 R5 2.18754 -0.05733 -0.05912 -0.08105 -0.14420 2.04334 R6 4.15740 -0.01410 0.00000 0.00000 -0.00001 4.15739 R7 4.42804 0.01070 -0.26325 0.11951 -0.15023 4.27781 R8 4.42804 0.01070 -0.26325 0.11951 -0.15023 4.27781 R9 5.49489 -0.00466 -0.44932 0.15736 -0.28675 5.20814 R10 2.18754 -0.05831 -0.05912 -0.07703 -0.14420 2.04334 R11 2.01911 0.00696 0.00062 0.00998 0.01059 2.02971 R12 4.15740 -0.01256 0.00000 0.00000 -0.00001 4.15739 R13 4.42804 0.00688 -0.26325 0.13996 -0.15023 4.27781 R14 4.42804 0.00688 -0.26325 0.13996 -0.15023 4.27781 R15 2.07221 -0.01727 -0.00867 -0.01982 -0.02849 2.04372 R16 2.68699 -0.03941 -0.02459 -0.01646 -0.03867 2.64832 R17 2.68699 -0.04020 -0.02459 -0.01600 -0.03867 2.64832 R18 2.01911 0.00696 0.00062 0.00998 0.01059 2.02971 R19 2.18754 -0.05733 -0.05912 -0.08105 -0.14420 2.04334 R20 2.18754 -0.05831 -0.05912 -0.07703 -0.14420 2.04334 R21 2.01911 0.00696 0.00062 0.00998 0.01059 2.02971 A1 2.06041 -0.00976 -0.00174 -0.02420 -0.02576 2.03466 A2 2.06041 -0.00981 -0.00174 -0.02399 -0.02576 2.03466 A3 2.14752 0.01943 0.00651 0.04269 0.04919 2.19672 A4 1.95351 0.01310 0.05444 0.04524 0.10169 2.05521 A5 2.31104 -0.01753 -0.05903 -0.05145 -0.10935 2.20169 A6 1.63955 -0.00640 0.01589 -0.01369 0.00497 1.64452 A7 1.99345 0.00317 0.01200 -0.00227 0.01011 2.00356 A8 1.33212 0.00483 0.06636 0.00381 0.06804 1.40016 A9 1.19507 -0.00723 0.12474 -0.04302 0.07425 1.26932 A10 2.31104 -0.01291 -0.05903 -0.04393 -0.10935 2.20169 A11 1.95351 0.01388 0.05444 0.04205 0.10169 2.05521 A12 1.63955 -0.00305 0.01589 -0.01013 0.00497 1.64452 A13 1.99345 -0.00186 0.01200 -0.00870 0.01011 2.00356 A14 1.87490 0.00807 -0.10306 0.06264 -0.03488 1.84002 A15 1.33212 0.00379 0.06636 0.00059 0.06804 1.40016 A16 1.19507 -0.00492 0.12474 -0.05150 0.07425 1.26932 A17 2.06041 -0.00976 -0.00174 -0.02420 -0.02576 2.03466 A18 2.06041 -0.00981 -0.00174 -0.02399 -0.02576 2.03466 A19 2.14752 0.01943 0.00651 0.04269 0.04919 2.19672 A20 1.63955 -0.00640 0.01589 -0.01369 0.00497 1.64452 A21 1.33212 0.00483 0.06636 0.00381 0.06804 1.40016 A22 1.95351 0.01310 0.05444 0.04524 0.10169 2.05521 A23 2.31104 -0.01753 -0.05903 -0.05145 -0.10935 2.20169 A24 1.99345 0.00317 0.01200 -0.00227 0.01011 2.00356 A25 1.19507 -0.00723 0.12474 -0.04302 0.07425 1.26932 A26 1.63955 -0.00305 0.01589 -0.01013 0.00497 1.64452 A27 1.87490 0.00807 -0.10306 0.06264 -0.03488 1.84002 A28 1.33212 0.00379 0.06636 0.00059 0.06804 1.40016 A29 2.31104 -0.01291 -0.05903 -0.04393 -0.10935 2.20169 A30 1.95351 0.01388 0.05444 0.04205 0.10169 2.05521 A31 1.99345 -0.00186 0.01200 -0.00870 0.01011 2.00356 A32 1.19507 -0.00492 0.12474 -0.05150 0.07425 1.26932 D1 -0.10332 -0.00230 0.02778 -0.02386 0.00684 -0.09648 D2 -2.98601 0.00259 -0.02862 0.01612 -0.01184 -2.99785 D3 1.23773 0.00006 0.11220 -0.02625 0.08244 1.32016 D4 -3.05688 -0.00022 0.00455 0.01363 0.02449 -3.03239 D5 0.34362 0.00466 -0.05185 0.05361 0.00580 0.34942 D6 -1.71583 0.00213 0.08897 0.01124 0.10008 -1.61575 D7 2.98601 -0.00164 0.02862 -0.02928 0.01184 2.99785 D8 0.10332 0.00220 -0.02778 0.02262 -0.00684 0.09648 D9 -1.23773 -0.00035 -0.11220 0.02700 -0.08244 -1.32016 D10 -0.34362 -0.00371 0.05185 -0.06678 -0.00580 -0.34942 D11 3.05688 0.00013 -0.00455 -0.01489 -0.02449 3.03239 D12 1.71583 -0.00242 -0.08897 -0.01051 -0.10008 1.61575 D13 -1.70100 -0.00603 0.03009 -0.04129 0.00579 -1.69520 D14 1.70405 -0.00209 -0.02933 -0.00576 -0.02360 1.68044 D15 1.83253 -0.00373 0.04649 -0.00254 0.04900 1.88152 D16 -2.50247 0.01114 0.10225 0.04716 0.15086 -2.35162 D17 1.83253 -0.00373 0.04649 -0.00254 0.04900 1.88152 D18 -2.50247 0.01114 0.10225 0.04716 0.15086 -2.35162 D19 1.70100 0.00420 -0.03009 0.04913 -0.00579 1.69520 D20 -1.70405 0.00202 0.02933 0.00189 0.02360 -1.68044 D21 -0.26417 0.00914 0.05756 0.02614 0.08789 -0.17628 D22 -1.83253 0.00929 -0.04649 0.00937 -0.04900 -1.88152 D23 0.55687 -0.00347 -0.13079 -0.01857 -0.18094 0.37593 D24 2.50247 -0.00563 -0.10225 -0.03628 -0.15086 2.35162 D25 -1.83253 0.00929 -0.04649 0.00937 -0.04900 -1.88152 D26 0.55687 -0.00347 -0.13079 -0.01857 -0.18094 0.37593 D27 2.50247 -0.00563 -0.10225 -0.03628 -0.15086 2.35162 D28 1.23773 0.00006 0.11220 -0.02625 0.08244 1.32016 D29 -0.10332 -0.00230 0.02778 -0.02386 0.00684 -0.09648 D30 -2.98601 0.00259 -0.02862 0.01612 -0.01184 -2.99785 D31 -1.71583 0.00213 0.08897 0.01124 0.10008 -1.61575 D32 -3.05688 -0.00022 0.00455 0.01363 0.02449 -3.03239 D33 0.34362 0.00466 -0.05185 0.05361 0.00580 0.34942 D34 -1.23773 -0.00035 -0.11220 0.02700 -0.08244 -1.32016 D35 2.98601 -0.00164 0.02862 -0.02928 0.01184 2.99785 D36 0.10332 0.00220 -0.02778 0.02262 -0.00684 0.09648 D37 1.71583 -0.00242 -0.08897 -0.01051 -0.10008 1.61575 D38 -0.34362 -0.00371 0.05185 -0.06678 -0.00580 -0.34942 D39 3.05688 0.00013 -0.00455 -0.01489 -0.02449 3.03239 D40 -1.70100 -0.00603 0.03009 -0.04129 0.00579 -1.69520 D41 1.70405 -0.00209 -0.02933 -0.00576 -0.02360 1.68044 D42 -0.26417 0.00914 0.05756 0.02614 0.08789 -0.17628 D43 1.70100 0.00420 -0.03009 0.04913 -0.00579 1.69520 D44 -1.70405 0.00202 0.02933 0.00189 0.02360 -1.68044 Item Value Threshold Converged? Maximum Force 0.057534 0.000450 NO RMS Force 0.016160 0.000300 NO Maximum Displacement 0.207656 0.001800 NO RMS Displacement 0.062247 0.001200 NO Predicted change in Energy=-2.850979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152039 1.495101 0.000000 2 1 0 -0.617045 2.255447 0.000000 3 6 0 0.516029 0.971448 1.247921 4 1 0 0.080676 1.416268 2.123272 5 1 0 1.344087 0.303897 1.442555 6 6 0 0.516029 0.971448 -1.247921 7 1 0 1.344087 0.303897 -1.442555 8 1 0 0.080676 1.416268 -2.123272 9 6 0 -0.152039 -1.495101 0.000000 10 1 0 0.617045 -2.255447 0.000000 11 6 0 -0.516029 -0.971448 1.247921 12 1 0 -0.080676 -1.416268 2.123272 13 1 0 -1.344087 -0.303897 1.442555 14 6 0 -0.516029 -0.971448 -1.247921 15 1 0 -1.344087 -0.303897 -1.442555 16 1 0 -0.080676 -1.416268 -2.123272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081488 0.000000 3 C 1.401431 2.118919 0.000000 4 H 2.125933 2.387324 1.074075 0.000000 5 H 2.218313 3.120184 1.081289 1.815751 0.000000 6 C 1.401431 2.118919 2.495842 3.428169 2.893089 7 H 2.218313 3.120184 2.893089 3.943184 2.885110 8 H 2.125933 2.387324 3.428169 4.246543 3.943184 9 C 3.005623 3.779264 2.843850 3.610888 2.748773 10 H 3.779264 4.676659 3.461266 4.275216 3.026516 11 C 2.843850 3.461266 2.199998 2.612180 2.263719 12 H 3.610888 4.275216 2.612180 2.837129 2.335015 13 H 2.748773 3.026516 2.263719 2.335015 2.756029 14 C 2.843850 3.461266 3.327044 4.173990 3.510727 15 H 2.748773 3.026516 3.510727 4.207617 3.989932 16 H 3.610888 4.275216 4.173990 5.107096 4.207617 6 7 8 9 10 6 C 0.000000 7 H 1.081289 0.000000 8 H 1.074075 1.815751 0.000000 9 C 2.843850 2.748773 3.610888 0.000000 10 H 3.461266 3.026516 4.275216 1.081488 0.000000 11 C 3.327044 3.510727 4.173990 1.401431 2.118919 12 H 4.173990 4.207617 5.107096 2.125933 2.387324 13 H 3.510727 3.989932 4.207617 2.218313 3.120184 14 C 2.199998 2.263719 2.612180 1.401431 2.118919 15 H 2.263719 2.756029 2.335015 2.218313 3.120184 16 H 2.612180 2.335015 2.837129 2.125933 2.387324 11 12 13 14 15 11 C 0.000000 12 H 1.074075 0.000000 13 H 1.081289 1.815751 0.000000 14 C 2.495842 3.428169 2.893089 0.000000 15 H 2.893089 3.943184 2.885110 1.081289 0.000000 16 H 3.428169 4.246543 3.943184 1.074075 1.815751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978183 1.140877 0.000000 2 1 0 0.780649 2.204172 0.000000 3 6 0 0.978183 0.503145 1.247921 4 1 0 0.874592 1.116877 2.123272 5 1 0 1.277106 -0.517614 1.442555 6 6 0 0.978183 0.503145 -1.247921 7 1 0 1.277106 -0.517614 -1.442555 8 1 0 0.874592 1.116877 -2.123272 9 6 0 -0.978183 -1.140877 0.000000 10 1 0 -0.780649 -2.204172 0.000000 11 6 0 -0.978183 -0.503145 1.247921 12 1 0 -0.874592 -1.116877 2.123272 13 1 0 -1.277106 0.517614 1.442555 14 6 0 -0.978183 -0.503145 -1.247921 15 1 0 -1.277106 0.517614 -1.442555 16 1 0 -0.874592 -1.116877 -2.123272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4038999 3.6339625 2.2269095 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2225389546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.60D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.000000 0.000000 -0.024940 Ang= -2.86 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.590460074 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0033 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 0.018377096 -0.013089997 0.000000000 2 1 0.002427499 -0.003618649 0.000000000 3 6 -0.002868960 -0.015497651 -0.015019144 4 1 0.002552366 0.000928205 0.001249514 5 1 0.004630093 0.019724333 -0.008309882 6 6 -0.002868960 -0.015497651 0.015019144 7 1 0.004630093 0.019724333 0.008309882 8 1 0.002552366 0.000928205 -0.001249514 9 6 -0.018377096 0.013089997 0.000000000 10 1 -0.002427499 0.003618649 0.000000000 11 6 0.002868960 0.015497651 -0.015019144 12 1 -0.002552366 -0.000928205 0.001249514 13 1 -0.004630093 -0.019724333 -0.008309882 14 6 0.002868960 0.015497651 0.015019144 15 1 -0.004630093 -0.019724333 0.008309882 16 1 -0.002552366 -0.000928205 -0.001249514 ------------------------------------------------------------------- Cartesian Forces: Max 0.019724333 RMS 0.010109764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025515588 RMS 0.006987611 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.52D-02 DEPred=-2.85D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 2.4000D+00 2.4342D+00 Trust test= 1.24D+00 RLast= 8.11D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01541 0.01757 0.01805 0.02082 0.02162 Eigenvalues --- 0.02669 0.03237 0.03349 0.04334 0.04482 Eigenvalues --- 0.04911 0.05003 0.07241 0.08694 0.09239 Eigenvalues --- 0.09588 0.10377 0.11466 0.12151 0.12201 Eigenvalues --- 0.12252 0.14347 0.14583 0.15713 0.15732 Eigenvalues --- 0.17806 0.30287 0.31683 0.32736 0.33159 Eigenvalues --- 0.36615 0.36949 0.36949 0.36949 0.37050 Eigenvalues --- 0.37216 0.37538 0.39537 0.41469 0.60584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79622041D-02 EMin= 1.54081015D-02 Quartic linear search produced a step of 0.18180. Iteration 1 RMS(Cart)= 0.04349984 RMS(Int)= 0.00252363 Iteration 2 RMS(Cart)= 0.00184514 RMS(Int)= 0.00084374 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00084374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084374 Iteration 1 RMS(Cart)= 0.00009414 RMS(Int)= 0.00008464 Iteration 2 RMS(Cart)= 0.00004464 RMS(Int)= 0.00009456 Iteration 3 RMS(Cart)= 0.00002131 RMS(Int)= 0.00010518 Iteration 4 RMS(Cart)= 0.00001027 RMS(Int)= 0.00011131 Iteration 5 RMS(Cart)= 0.00000502 RMS(Int)= 0.00011451 Iteration 6 RMS(Cart)= 0.00000250 RMS(Int)= 0.00011614 Iteration 7 RMS(Cart)= 0.00000128 RMS(Int)= 0.00011697 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00011739 ClnCor: largest displacement from symmetrization is 2.09D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04372 -0.00427 -0.00518 -0.00228 -0.00746 2.03625 R2 2.64832 -0.02545 -0.00703 -0.02590 -0.03168 2.61664 R3 2.64832 -0.02552 -0.00703 -0.02544 -0.03168 2.61664 R4 2.02971 0.00037 0.00193 -0.00114 0.00079 2.03050 R5 2.04334 -0.01774 -0.02621 -0.02083 -0.04632 1.99702 R6 4.15739 -0.00885 0.00000 0.00000 0.00001 4.15740 R7 4.27781 0.00623 -0.02731 0.17614 0.15065 4.42846 R8 4.27781 0.00623 -0.02731 0.17614 0.15065 4.42846 R9 5.20814 0.00614 -0.05213 0.28507 0.23044 5.43858 R10 2.04334 -0.01584 -0.02621 -0.01578 -0.04632 1.99702 R11 2.02971 0.00037 0.00193 -0.00114 0.00079 2.03050 R12 4.15739 -0.00731 0.00000 0.00000 0.00001 4.15740 R13 4.27781 0.00821 -0.02731 0.19549 0.15065 4.42846 R14 4.27781 0.00821 -0.02731 0.19549 0.15065 4.42846 R15 2.04372 -0.00427 -0.00518 -0.00228 -0.00746 2.03625 R16 2.64832 -0.02545 -0.00703 -0.02590 -0.03168 2.61664 R17 2.64832 -0.02552 -0.00703 -0.02544 -0.03168 2.61664 R18 2.02971 0.00037 0.00193 -0.00114 0.00079 2.03050 R19 2.04334 -0.01774 -0.02621 -0.02083 -0.04632 1.99702 R20 2.04334 -0.01584 -0.02621 -0.01578 -0.04632 1.99702 R21 2.02971 0.00037 0.00193 -0.00114 0.00079 2.03050 A1 2.03466 -0.00105 -0.00468 0.00361 -0.00093 2.03373 A2 2.03466 -0.00104 -0.00468 0.00377 -0.00093 2.03373 A3 2.19672 0.00204 0.00894 -0.01392 -0.00591 2.19081 A4 2.05521 0.00145 0.01849 0.00310 0.02158 2.07679 A5 2.20169 -0.00467 -0.01988 -0.02220 -0.04356 2.15813 A6 1.64452 -0.00324 0.00090 -0.02057 -0.01880 1.62572 A7 2.00356 0.00229 0.00184 0.00470 0.00590 2.00946 A8 1.40016 0.00148 0.01237 0.00199 0.01387 1.41402 A9 1.26932 -0.00551 0.01350 -0.07554 -0.06363 1.20568 A10 2.20169 -0.00293 -0.01988 -0.01767 -0.04356 2.15813 A11 2.05521 0.00156 0.01849 0.00066 0.02158 2.07679 A12 1.64452 -0.00269 0.00090 -0.01784 -0.01880 1.62572 A13 2.00356 0.00045 0.00184 0.00049 0.00590 2.00946 A14 1.84002 0.00654 -0.00634 0.09009 0.07560 1.91561 A15 1.40016 0.00084 0.01237 -0.00030 0.01387 1.41402 A16 1.26932 -0.00579 0.01350 -0.08452 -0.06363 1.20568 A17 2.03466 -0.00105 -0.00468 0.00361 -0.00093 2.03373 A18 2.03466 -0.00104 -0.00468 0.00377 -0.00093 2.03373 A19 2.19672 0.00204 0.00894 -0.01392 -0.00591 2.19081 A20 1.64452 -0.00324 0.00090 -0.02057 -0.01880 1.62572 A21 1.40016 0.00148 0.01237 0.00199 0.01387 1.41402 A22 2.05521 0.00145 0.01849 0.00310 0.02158 2.07679 A23 2.20169 -0.00467 -0.01988 -0.02220 -0.04356 2.15813 A24 2.00356 0.00229 0.00184 0.00470 0.00590 2.00946 A25 1.26932 -0.00551 0.01350 -0.07554 -0.06363 1.20568 A26 1.64452 -0.00269 0.00090 -0.01784 -0.01880 1.62572 A27 1.84002 0.00654 -0.00634 0.09009 0.07560 1.91561 A28 1.40016 0.00084 0.01237 -0.00030 0.01387 1.41402 A29 2.20169 -0.00293 -0.01988 -0.01767 -0.04356 2.15813 A30 2.05521 0.00156 0.01849 0.00066 0.02158 2.07679 A31 2.00356 0.00045 0.00184 0.00049 0.00590 2.00946 A32 1.26932 -0.00579 0.01350 -0.08452 -0.06363 1.20568 D1 -0.09648 -0.00174 0.00124 -0.03990 -0.03851 -0.13499 D2 -2.99785 0.00276 -0.00215 0.03417 0.03168 -2.96617 D3 1.32016 -0.00176 0.01499 -0.04839 -0.03321 1.28696 D4 -3.03239 -0.00132 0.00445 -0.00176 0.00312 -3.02927 D5 0.34942 0.00318 0.00105 0.07230 0.07331 0.42273 D6 -1.61575 -0.00134 0.01819 -0.01025 0.00842 -1.60733 D7 2.99785 -0.00305 0.00215 -0.04630 -0.03168 2.96617 D8 0.09648 0.00163 -0.00124 0.03942 0.03851 0.13499 D9 -1.32016 0.00210 -0.01499 0.04906 0.03321 -1.28696 D10 -0.34942 -0.00347 -0.00105 -0.08445 -0.07331 -0.42273 D11 3.03239 0.00121 -0.00445 0.00127 -0.00312 3.02927 D12 1.61575 0.00167 -0.01819 0.01091 -0.00842 1.60733 D13 -1.69520 -0.00366 0.00105 -0.05498 -0.05178 -1.74698 D14 1.68044 0.00079 -0.00429 0.01724 0.01375 1.69420 D15 1.88152 0.00183 0.00891 0.02519 0.03431 1.91583 D16 -2.35162 0.00379 0.02742 0.03153 0.05885 -2.29277 D17 1.88152 0.00183 0.00891 0.02519 0.03431 1.91583 D18 -2.35162 0.00379 0.02742 0.03153 0.05885 -2.29277 D19 1.69520 0.00317 -0.00105 0.06102 0.05178 1.74698 D20 -1.68044 -0.00124 0.00429 -0.02240 -0.01375 -1.69420 D21 -0.17628 0.00273 0.01598 0.01744 0.03813 -0.13814 D22 -1.88152 -0.00003 -0.00891 -0.01990 -0.03431 -1.91583 D23 0.37593 -0.00223 -0.03289 -0.01755 -0.06561 0.31032 D24 2.35162 -0.00202 -0.02742 -0.02335 -0.05885 2.29277 D25 -1.88152 -0.00003 -0.00891 -0.01990 -0.03431 -1.91583 D26 0.37593 -0.00223 -0.03289 -0.01755 -0.06561 0.31032 D27 2.35162 -0.00202 -0.02742 -0.02335 -0.05885 2.29277 D28 1.32016 -0.00176 0.01499 -0.04839 -0.03321 1.28696 D29 -0.09648 -0.00174 0.00124 -0.03990 -0.03851 -0.13499 D30 -2.99785 0.00276 -0.00215 0.03417 0.03168 -2.96617 D31 -1.61575 -0.00134 0.01819 -0.01025 0.00842 -1.60733 D32 -3.03239 -0.00132 0.00445 -0.00176 0.00312 -3.02927 D33 0.34942 0.00318 0.00105 0.07230 0.07331 0.42273 D34 -1.32016 0.00210 -0.01499 0.04906 0.03321 -1.28696 D35 2.99785 -0.00305 0.00215 -0.04630 -0.03168 2.96617 D36 0.09648 0.00163 -0.00124 0.03942 0.03851 0.13499 D37 1.61575 0.00167 -0.01819 0.01091 -0.00842 1.60733 D38 -0.34942 -0.00347 -0.00105 -0.08445 -0.07331 -0.42273 D39 3.03239 0.00121 -0.00445 0.00127 -0.00312 3.02927 D40 -1.69520 -0.00366 0.00105 -0.05498 -0.05178 -1.74698 D41 1.68044 0.00079 -0.00429 0.01724 0.01375 1.69420 D42 -0.17628 0.00273 0.01598 0.01744 0.03813 -0.13814 D43 1.69520 0.00317 -0.00105 0.06102 0.05178 1.74698 D44 -1.68044 -0.00124 0.00429 -0.02240 -0.01375 -1.69420 Item Value Threshold Converged? Maximum Force 0.025567 0.000450 NO RMS Force 0.006873 0.000300 NO Maximum Displacement 0.109474 0.001800 NO RMS Displacement 0.043955 0.001200 NO Predicted change in Energy=-1.237635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173489 1.480741 0.000000 2 1 0 -0.621119 2.208539 0.000000 3 6 0 0.535729 0.960727 1.231127 4 1 0 0.110903 1.386288 2.121607 5 1 0 1.392760 0.361801 1.384624 6 6 0 0.535729 0.960727 -1.231127 7 1 0 1.392760 0.361801 -1.384624 8 1 0 0.110903 1.386288 -2.121607 9 6 0 -0.173489 -1.480741 0.000000 10 1 0 0.621119 -2.208539 0.000000 11 6 0 -0.535729 -0.960727 1.231127 12 1 0 -0.110903 -1.386288 2.121607 13 1 0 -1.392760 -0.361801 1.384624 14 6 0 -0.535729 -0.960727 -1.231127 15 1 0 -1.392760 -0.361801 -1.384624 16 1 0 -0.110903 -1.386288 -2.121607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077539 0.000000 3 C 1.384668 2.100239 0.000000 4 H 2.124631 2.390224 1.074493 0.000000 5 H 2.157738 3.063222 1.056776 1.798854 0.000000 6 C 1.384668 2.100239 2.462253 3.406230 2.816978 7 H 2.157738 3.063222 2.816978 3.871225 2.769247 8 H 2.124631 2.390224 3.406230 4.243215 3.871225 9 C 2.981740 3.716337 2.824788 3.577982 2.786626 10 H 3.716337 4.588434 3.401060 4.205272 3.019811 11 C 2.824788 3.401060 2.200001 2.592212 2.343439 12 H 3.577982 4.205272 2.592212 2.781434 2.420736 13 H 2.786626 3.019811 2.343439 2.420736 2.877972 14 C 2.824788 3.401060 3.301923 4.143360 3.508603 15 H 2.786626 3.019811 3.508603 4.196483 3.993927 16 H 3.577982 4.205272 4.143360 5.073583 4.196483 6 7 8 9 10 6 C 0.000000 7 H 1.056776 0.000000 8 H 1.074493 1.798854 0.000000 9 C 2.824788 2.786626 3.577982 0.000000 10 H 3.401060 3.019811 4.205272 1.077539 0.000000 11 C 3.301923 3.508603 4.143360 1.384668 2.100239 12 H 4.143360 4.196483 5.073583 2.124631 2.390224 13 H 3.508603 3.993927 4.196483 2.157738 3.063222 14 C 2.200001 2.343439 2.592212 1.384668 2.100239 15 H 2.343439 2.877972 2.420736 2.157738 3.063222 16 H 2.592212 2.420736 2.781434 2.124631 2.390224 11 12 13 14 15 11 C 0.000000 12 H 1.074493 0.000000 13 H 1.056776 1.798854 0.000000 14 C 2.462253 3.406230 2.816978 0.000000 15 H 2.816978 3.871225 2.769247 1.056776 0.000000 16 H 3.406230 4.243215 3.871225 1.074493 1.798854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988725 1.115848 0.000000 2 1 0 0.752714 2.167223 0.000000 3 6 0 0.988725 0.482103 1.231127 4 1 0 0.883382 1.074118 2.121607 5 1 0 1.349619 -0.499208 1.384624 6 6 0 0.988725 0.482103 -1.231127 7 1 0 1.349619 -0.499208 -1.384624 8 1 0 0.883382 1.074118 -2.121607 9 6 0 -0.988725 -1.115848 0.000000 10 1 0 -0.752714 -2.167223 0.000000 11 6 0 -0.988725 -0.482103 1.231127 12 1 0 -0.883382 -1.074118 2.121607 13 1 0 -1.349619 0.499208 1.384624 14 6 0 -0.988725 -0.482103 -1.231127 15 1 0 -1.349619 0.499208 -1.384624 16 1 0 -0.883382 -1.074118 -2.121607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4951423 3.6574396 2.2662317 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0130429176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.04D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005691 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.604535019 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0019 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 0.002244528 -0.001252275 0.000000000 2 1 -0.000063788 -0.000801001 0.000000000 3 6 -0.012144974 -0.010689053 -0.005866914 4 1 0.002422544 0.001645318 0.000118923 5 1 0.015689147 0.003131814 -0.002097230 6 6 -0.012144974 -0.010689053 0.005866914 7 1 0.015689147 0.003131814 0.002097230 8 1 0.002422544 0.001645318 -0.000118923 9 6 -0.002244528 0.001252275 0.000000000 10 1 0.000063788 0.000801001 0.000000000 11 6 0.012144974 0.010689053 -0.005866914 12 1 -0.002422544 -0.001645318 0.000118923 13 1 -0.015689147 -0.003131814 -0.002097230 14 6 0.012144974 0.010689053 0.005866914 15 1 -0.015689147 -0.003131814 0.002097230 16 1 -0.002422544 -0.001645318 -0.000118923 ------------------------------------------------------------------- Cartesian Forces: Max 0.015689147 RMS 0.006884455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008902849 RMS 0.002972864 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.41D-02 DEPred=-1.24D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 4.0363D+00 1.5698D+00 Trust test= 1.14D+00 RLast= 5.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01314 0.01758 0.01766 0.01886 0.02180 Eigenvalues --- 0.02757 0.03019 0.03263 0.04283 0.04369 Eigenvalues --- 0.04547 0.04560 0.07656 0.08459 0.09084 Eigenvalues --- 0.10042 0.10812 0.11334 0.12152 0.12172 Eigenvalues --- 0.12235 0.14170 0.14755 0.15591 0.15626 Eigenvalues --- 0.17864 0.31493 0.31882 0.32514 0.36534 Eigenvalues --- 0.36893 0.36949 0.36949 0.36949 0.37093 Eigenvalues --- 0.37216 0.39640 0.40806 0.41469 0.56690 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.23015457D-03 EMin= 1.31403451D-02 Quartic linear search produced a step of 0.63478. Iteration 1 RMS(Cart)= 0.04727413 RMS(Int)= 0.01572393 Iteration 2 RMS(Cart)= 0.00990540 RMS(Int)= 0.00154604 Iteration 3 RMS(Cart)= 0.00008180 RMS(Int)= 0.00154365 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00154365 Iteration 1 RMS(Cart)= 0.00019963 RMS(Int)= 0.00017051 Iteration 2 RMS(Cart)= 0.00009244 RMS(Int)= 0.00019050 Iteration 3 RMS(Cart)= 0.00004292 RMS(Int)= 0.00021113 Iteration 4 RMS(Cart)= 0.00002000 RMS(Int)= 0.00022254 Iteration 5 RMS(Cart)= 0.00000938 RMS(Int)= 0.00022821 Iteration 6 RMS(Cart)= 0.00000444 RMS(Int)= 0.00023096 Iteration 7 RMS(Cart)= 0.00000213 RMS(Int)= 0.00023228 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00023291 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00023322 ClnCor: largest displacement from symmetrization is 2.04D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03625 -0.00049 -0.00474 0.00095 -0.00379 2.03247 R2 2.61664 -0.00771 -0.02011 0.00306 -0.01523 2.60141 R3 2.61664 -0.00758 -0.02011 0.00343 -0.01523 2.60141 R4 2.03050 -0.00021 0.00050 0.00135 0.00185 2.03235 R5 1.99702 0.00319 -0.02940 0.04347 0.01473 2.01175 R6 4.15740 -0.00745 0.00000 0.00000 0.00000 4.15740 R7 4.42846 0.00014 0.09563 0.12531 0.22357 4.65202 R8 4.42846 0.00014 0.09563 0.12531 0.22357 4.65202 R9 5.43858 0.00890 0.14628 0.23935 0.38312 5.82170 R10 1.99702 0.00613 -0.02940 0.04865 0.01473 2.01175 R11 2.03050 -0.00021 0.00050 0.00135 0.00185 2.03235 R12 4.15740 -0.00616 0.00000 0.00000 0.00000 4.15740 R13 4.42846 0.00372 0.09563 0.13725 0.22357 4.65202 R14 4.42846 0.00372 0.09563 0.13725 0.22357 4.65202 R15 2.03625 -0.00049 -0.00474 0.00095 -0.00379 2.03247 R16 2.61664 -0.00771 -0.02011 0.00306 -0.01523 2.60141 R17 2.61664 -0.00758 -0.02011 0.00343 -0.01523 2.60141 R18 2.03050 -0.00021 0.00050 0.00135 0.00185 2.03235 R19 1.99702 0.00319 -0.02940 0.04347 0.01473 2.01175 R20 1.99702 0.00613 -0.02940 0.04865 0.01473 2.01175 R21 2.03050 -0.00021 0.00050 0.00135 0.00185 2.03235 A1 2.03373 0.00069 -0.00059 0.00803 0.00889 2.04262 A2 2.03373 0.00073 -0.00059 0.00825 0.00889 2.04262 A3 2.19081 -0.00134 -0.00375 -0.01790 -0.02549 2.16532 A4 2.07679 -0.00031 0.01370 -0.00153 0.01176 2.08855 A5 2.15813 -0.00148 -0.02765 -0.00562 -0.03517 2.12296 A6 1.62572 -0.00165 -0.01193 -0.02368 -0.03419 1.59153 A7 2.00946 0.00086 0.00375 -0.00434 -0.00280 2.00666 A8 1.41402 0.00058 0.00880 0.00130 0.00993 1.42395 A9 1.20568 -0.00397 -0.04039 -0.05855 -0.10056 1.10513 A10 2.15813 -0.00068 -0.02765 -0.00195 -0.03517 2.12296 A11 2.07679 -0.00038 0.01370 -0.00380 0.01176 2.08855 A12 1.62572 -0.00190 -0.01193 -0.01893 -0.03419 1.59153 A13 2.00946 0.00001 0.00375 -0.00818 -0.00280 2.00666 A14 1.91561 0.00528 0.04799 0.06492 0.10888 2.02450 A15 1.41402 0.00015 0.00880 -0.00050 0.00993 1.42395 A16 1.20568 -0.00508 -0.04039 -0.06418 -0.10056 1.10513 A17 2.03373 0.00069 -0.00059 0.00803 0.00889 2.04262 A18 2.03373 0.00073 -0.00059 0.00825 0.00889 2.04262 A19 2.19081 -0.00134 -0.00375 -0.01790 -0.02549 2.16532 A20 1.62572 -0.00165 -0.01193 -0.02368 -0.03419 1.59153 A21 1.41402 0.00058 0.00880 0.00130 0.00993 1.42395 A22 2.07679 -0.00031 0.01370 -0.00153 0.01176 2.08855 A23 2.15813 -0.00148 -0.02765 -0.00562 -0.03517 2.12296 A24 2.00946 0.00086 0.00375 -0.00434 -0.00280 2.00666 A25 1.20568 -0.00397 -0.04039 -0.05855 -0.10056 1.10513 A26 1.62572 -0.00190 -0.01193 -0.01893 -0.03419 1.59153 A27 1.91561 0.00528 0.04799 0.06492 0.10888 2.02450 A28 1.41402 0.00015 0.00880 -0.00050 0.00993 1.42395 A29 2.15813 -0.00068 -0.02765 -0.00195 -0.03517 2.12296 A30 2.07679 -0.00038 0.01370 -0.00380 0.01176 2.08855 A31 2.00946 0.00001 0.00375 -0.00818 -0.00280 2.00666 A32 1.20568 -0.00508 -0.04039 -0.06418 -0.10056 1.10513 D1 -0.13499 -0.00134 -0.02445 -0.02796 -0.05184 -0.18682 D2 -2.96617 0.00213 0.02011 0.01752 0.03636 -2.92980 D3 1.28696 -0.00158 -0.02108 -0.03950 -0.06024 1.22671 D4 -3.02927 -0.00187 0.00198 -0.02154 -0.01877 -3.04804 D5 0.42273 0.00160 0.04654 0.02393 0.06943 0.49217 D6 -1.60733 -0.00210 0.00535 -0.03309 -0.02717 -1.63450 D7 2.96617 -0.00283 -0.02011 -0.02748 -0.03636 2.92980 D8 0.13499 0.00124 0.02445 0.02827 0.05184 0.18682 D9 -1.28696 0.00211 0.02108 0.03919 0.06024 -1.22671 D10 -0.42273 -0.00231 -0.04654 -0.03393 -0.06943 -0.49217 D11 3.02927 0.00175 -0.00198 0.02182 0.01877 3.04804 D12 1.60733 0.00263 -0.00535 0.03275 0.02717 1.63450 D13 -1.74698 -0.00167 -0.03287 -0.02314 -0.05079 -1.79777 D14 1.69420 0.00184 0.00873 0.02028 0.03085 1.72505 D15 1.91583 0.00226 0.02178 0.01986 0.04191 1.95774 D16 -2.29277 0.00218 0.03735 0.02184 0.05867 -2.23410 D17 1.91583 0.00226 0.02178 0.01986 0.04191 1.95774 D18 -2.29277 0.00218 0.03735 0.02184 0.05867 -2.23410 D19 1.74698 0.00173 0.03287 0.02782 0.05079 1.79777 D20 -1.69420 -0.00226 -0.00873 -0.02532 -0.03085 -1.72505 D21 -0.13814 0.00037 0.02421 0.00133 0.03144 -0.10670 D22 -1.91583 -0.00169 -0.02178 -0.01181 -0.04191 -1.95774 D23 0.31032 -0.00156 -0.04165 -0.00094 -0.06148 0.24884 D24 2.29277 -0.00159 -0.03735 -0.01082 -0.05867 2.23410 D25 -1.91583 -0.00169 -0.02178 -0.01181 -0.04191 -1.95774 D26 0.31032 -0.00156 -0.04165 -0.00094 -0.06148 0.24884 D27 2.29277 -0.00159 -0.03735 -0.01082 -0.05867 2.23410 D28 1.28696 -0.00158 -0.02108 -0.03950 -0.06024 1.22671 D29 -0.13499 -0.00134 -0.02445 -0.02796 -0.05184 -0.18682 D30 -2.96617 0.00213 0.02011 0.01752 0.03636 -2.92980 D31 -1.60733 -0.00210 0.00535 -0.03309 -0.02717 -1.63450 D32 -3.02927 -0.00187 0.00198 -0.02154 -0.01877 -3.04804 D33 0.42273 0.00160 0.04654 0.02393 0.06943 0.49217 D34 -1.28696 0.00211 0.02108 0.03919 0.06024 -1.22671 D35 2.96617 -0.00283 -0.02011 -0.02748 -0.03636 2.92980 D36 0.13499 0.00124 0.02445 0.02827 0.05184 0.18682 D37 1.60733 0.00263 -0.00535 0.03275 0.02717 1.63450 D38 -0.42273 -0.00231 -0.04654 -0.03393 -0.06943 -0.49217 D39 3.02927 0.00175 -0.00198 0.02182 0.01877 3.04804 D40 -1.74698 -0.00167 -0.03287 -0.02314 -0.05079 -1.79777 D41 1.69420 0.00184 0.00873 0.02028 0.03085 1.72505 D42 -0.13814 0.00037 0.02421 0.00133 0.03144 -0.10670 D43 1.74698 0.00173 0.03287 0.02782 0.05079 1.79777 D44 -1.69420 -0.00226 -0.00873 -0.02532 -0.03085 -1.72505 Item Value Threshold Converged? Maximum Force 0.008356 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.169153 0.001800 NO RMS Displacement 0.055037 0.001200 NO Predicted change in Energy=-8.397271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181417 1.464429 0.000000 2 1 0 -0.649831 2.146928 0.000000 3 6 0 0.564010 0.944401 1.215832 4 1 0 0.154640 1.353510 2.122301 5 1 0 1.482272 0.419001 1.334397 6 6 0 0.564010 0.944401 -1.215832 7 1 0 1.482272 0.419001 -1.334397 8 1 0 0.154640 1.353510 -2.122301 9 6 0 -0.181417 -1.464429 0.000000 10 1 0 0.649831 -2.146928 0.000000 11 6 0 -0.564010 -0.944401 1.215832 12 1 0 -0.154640 -1.353510 2.122301 13 1 0 -1.482272 -0.419001 1.334397 14 6 0 -0.564010 -0.944401 -1.215832 15 1 0 -1.482272 -0.419001 -1.334397 16 1 0 -0.154640 -1.353510 -2.122301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075536 0.000000 3 C 1.376609 2.097076 0.000000 4 H 2.125366 2.404339 1.075472 0.000000 5 H 2.136764 3.051591 1.064570 1.804635 0.000000 6 C 1.376609 2.097076 2.431664 3.387932 2.760963 7 H 2.136764 3.051591 2.760963 3.818988 2.668794 8 H 2.125366 2.404339 3.387932 4.244602 3.818988 9 C 2.951247 3.641608 2.799352 3.543709 2.845309 10 H 3.641608 4.486236 3.322939 4.123401 3.009579 11 C 2.799352 3.322939 2.200000 2.572652 2.461746 12 H 3.543709 4.123401 2.572652 2.724630 2.538123 13 H 2.845309 3.009579 2.461746 2.538123 3.080709 14 C 2.799352 3.322939 3.279175 4.115821 3.542570 15 H 2.845309 3.009579 3.542570 4.215452 4.075933 16 H 3.543709 4.123401 4.115821 5.043833 4.215452 6 7 8 9 10 6 C 0.000000 7 H 1.064570 0.000000 8 H 1.075472 1.804635 0.000000 9 C 2.799352 2.845309 3.543709 0.000000 10 H 3.322939 3.009579 4.123401 1.075536 0.000000 11 C 3.279175 3.542570 4.115821 1.376609 2.097076 12 H 4.115821 4.215452 5.043833 2.125366 2.404339 13 H 3.542570 4.075933 4.215452 2.136764 3.051591 14 C 2.200000 2.461746 2.572652 1.376609 2.097076 15 H 2.461746 3.080709 2.538123 2.136764 3.051591 16 H 2.572652 2.538123 2.724630 2.125366 2.404339 11 12 13 14 15 11 C 0.000000 12 H 1.075472 0.000000 13 H 1.064570 1.804635 0.000000 14 C 2.431664 3.387932 2.760963 0.000000 15 H 2.760963 3.818988 2.668794 1.064570 0.000000 16 H 3.387932 4.244602 3.818988 1.075472 1.804635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259613 1.452606 0.000000 2 1 0 -1.255470 1.858863 0.000000 3 6 0 0.259613 1.068925 1.215832 4 1 0 -0.252402 1.338729 2.122301 5 1 0 1.292154 0.838469 1.334397 6 6 0 0.259613 1.068925 -1.215832 7 1 0 1.292154 0.838469 -1.334397 8 1 0 -0.252402 1.338729 -2.122301 9 6 0 0.259613 -1.452606 0.000000 10 1 0 1.255470 -1.858863 0.000000 11 6 0 -0.259613 -1.068925 1.215832 12 1 0 0.252402 -1.338729 2.122301 13 1 0 -1.292154 -0.838469 1.334397 14 6 0 -0.259613 -1.068925 -1.215832 15 1 0 -1.292154 -0.838469 -1.334397 16 1 0 0.252402 -1.338729 -2.122301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428249 3.6747413 2.3091070 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8028780620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.15D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900974 0.000000 0.000000 -0.433873 Ang= -51.43 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.613202369 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 -0.004530120 0.003491240 0.000000000 2 1 -0.001151980 0.000281139 0.000000000 3 6 -0.008743457 -0.012195194 0.003445060 4 1 0.002255159 0.001606832 -0.000775568 5 1 0.006863717 -0.000322673 -0.001140881 6 6 -0.008743457 -0.012195194 -0.003445060 7 1 0.006863717 -0.000322673 0.001140881 8 1 0.002255159 0.001606832 0.000775568 9 6 0.004530120 -0.003491240 0.000000000 10 1 0.001151980 -0.000281139 0.000000000 11 6 0.008743457 0.012195194 0.003445060 12 1 -0.002255159 -0.001606832 -0.000775568 13 1 -0.006863717 0.000322673 -0.001140881 14 6 0.008743457 0.012195194 -0.003445060 15 1 -0.006863717 0.000322673 0.001140881 16 1 -0.002255159 -0.001606832 0.000775568 ------------------------------------------------------------------- Cartesian Forces: Max 0.012195194 RMS 0.005089885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006876605 RMS 0.001880456 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.67D-03 DEPred=-8.40D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 4.0363D+00 2.1708D+00 Trust test= 1.03D+00 RLast= 7.24D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01421 0.01610 0.01775 0.01898 0.02192 Eigenvalues --- 0.02716 0.02922 0.03250 0.04002 0.04111 Eigenvalues --- 0.04182 0.04574 0.08015 0.08189 0.08831 Eigenvalues --- 0.10685 0.11099 0.11112 0.12143 0.12160 Eigenvalues --- 0.12265 0.13854 0.15224 0.15461 0.15516 Eigenvalues --- 0.17673 0.31005 0.31119 0.32024 0.36421 Eigenvalues --- 0.36854 0.36949 0.36949 0.36949 0.37049 Eigenvalues --- 0.37216 0.39560 0.39855 0.41469 0.60230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12660432D-03 EMin= 1.42110877D-02 Quartic linear search produced a step of 0.42421. Iteration 1 RMS(Cart)= 0.03023251 RMS(Int)= 0.00101576 Iteration 2 RMS(Cart)= 0.00067653 RMS(Int)= 0.00083750 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00083750 Iteration 1 RMS(Cart)= 0.00014752 RMS(Int)= 0.00012422 Iteration 2 RMS(Cart)= 0.00006779 RMS(Int)= 0.00013877 Iteration 3 RMS(Cart)= 0.00003124 RMS(Int)= 0.00015367 Iteration 4 RMS(Cart)= 0.00001446 RMS(Int)= 0.00016184 Iteration 5 RMS(Cart)= 0.00000674 RMS(Int)= 0.00016588 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00016782 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00016874 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00016919 ClnCor: largest displacement from symmetrization is 5.84D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00107 -0.00161 0.00239 0.00078 2.03325 R2 2.60141 0.00284 -0.00646 0.00833 0.00257 2.60398 R3 2.60141 0.00286 -0.00646 0.00848 0.00257 2.60398 R4 2.03235 -0.00090 0.00078 -0.00251 -0.00173 2.03062 R5 2.01175 0.00332 0.00625 0.00475 0.01130 2.02304 R6 4.15740 -0.00688 0.00000 0.00000 0.00000 4.15740 R7 4.65202 -0.00223 0.09484 0.00594 0.10238 4.75440 R8 4.65202 -0.00223 0.09484 0.00594 0.10238 4.75440 R9 5.82170 0.00388 0.16252 0.01645 0.17776 5.99945 R10 2.01175 0.00471 0.00625 0.00614 0.01130 2.02304 R11 2.03235 -0.00090 0.00078 -0.00251 -0.00173 2.03062 R12 4.15740 -0.00619 0.00000 0.00000 0.00000 4.15740 R13 4.65202 -0.00073 0.09484 0.00711 0.10238 4.75440 R14 4.65202 -0.00073 0.09484 0.00711 0.10238 4.75440 R15 2.03247 0.00107 -0.00161 0.00239 0.00078 2.03325 R16 2.60141 0.00284 -0.00646 0.00833 0.00257 2.60398 R17 2.60141 0.00286 -0.00646 0.00848 0.00257 2.60398 R18 2.03235 -0.00090 0.00078 -0.00251 -0.00173 2.03062 R19 2.01175 0.00332 0.00625 0.00475 0.01130 2.02304 R20 2.01175 0.00471 0.00625 0.00614 0.01130 2.02304 R21 2.03235 -0.00090 0.00078 -0.00251 -0.00173 2.03062 A1 2.04262 0.00081 0.00377 0.00674 0.01122 2.05384 A2 2.04262 0.00082 0.00377 0.00681 0.01122 2.05384 A3 2.16532 -0.00148 -0.01081 -0.01127 -0.02380 2.14151 A4 2.08855 -0.00068 0.00499 -0.00285 0.00186 2.09041 A5 2.12296 -0.00042 -0.01492 -0.00323 -0.01885 2.10411 A6 1.59153 -0.00118 -0.01450 -0.01343 -0.02771 1.56382 A7 2.00666 0.00030 -0.00119 0.00068 -0.00194 2.00472 A8 1.42395 0.00070 0.00421 0.02427 0.02863 1.45258 A9 1.10513 -0.00239 -0.04266 -0.00262 -0.04565 1.05948 A10 2.12296 0.00002 -0.01492 -0.00256 -0.01885 2.10411 A11 2.08855 -0.00067 0.00499 -0.00348 0.00186 2.09041 A12 1.59153 -0.00121 -0.01450 -0.01188 -0.02771 1.56382 A13 2.00666 -0.00019 -0.00119 -0.00009 -0.00194 2.00472 A14 2.02450 0.00277 0.04619 0.00528 0.05068 2.07518 A15 1.42395 0.00050 0.00421 0.02412 0.02863 1.45258 A16 1.10513 -0.00271 -0.04266 -0.00313 -0.04565 1.05948 A17 2.04262 0.00081 0.00377 0.00674 0.01122 2.05384 A18 2.04262 0.00082 0.00377 0.00681 0.01122 2.05384 A19 2.16532 -0.00148 -0.01081 -0.01127 -0.02380 2.14151 A20 1.59153 -0.00118 -0.01450 -0.01343 -0.02771 1.56382 A21 1.42395 0.00070 0.00421 0.02427 0.02863 1.45258 A22 2.08855 -0.00068 0.00499 -0.00285 0.00186 2.09041 A23 2.12296 -0.00042 -0.01492 -0.00323 -0.01885 2.10411 A24 2.00666 0.00030 -0.00119 0.00068 -0.00194 2.00472 A25 1.10513 -0.00239 -0.04266 -0.00262 -0.04565 1.05948 A26 1.59153 -0.00121 -0.01450 -0.01188 -0.02771 1.56382 A27 2.02450 0.00277 0.04619 0.00528 0.05068 2.07518 A28 1.42395 0.00050 0.00421 0.02412 0.02863 1.45258 A29 2.12296 0.00002 -0.01492 -0.00256 -0.01885 2.10411 A30 2.08855 -0.00067 0.00499 -0.00348 0.00186 2.09041 A31 2.00666 -0.00019 -0.00119 -0.00009 -0.00194 2.00472 A32 1.10513 -0.00271 -0.04266 -0.00313 -0.04565 1.05948 D1 -0.18682 -0.00103 -0.02199 -0.02285 -0.04453 -0.23136 D2 -2.92980 0.00128 0.01543 -0.00716 0.00740 -2.92240 D3 1.22671 -0.00085 -0.02556 -0.00238 -0.02761 1.19911 D4 -3.04804 -0.00181 -0.00796 -0.03372 -0.04103 -3.08907 D5 0.49217 0.00050 0.02945 -0.01803 0.01091 0.50308 D6 -1.63450 -0.00163 -0.01153 -0.01325 -0.02411 -1.65860 D7 2.92980 -0.00151 -0.01543 0.00539 -0.00740 2.92240 D8 0.18682 0.00098 0.02199 0.02339 0.04453 0.23136 D9 -1.22671 0.00105 0.02556 0.00215 0.02761 -1.19911 D10 -0.49217 -0.00074 -0.02945 0.01625 -0.01091 -0.50308 D11 3.04804 0.00176 0.00796 0.03424 0.04103 3.08907 D12 1.63450 0.00183 0.01153 0.01300 0.02411 1.65860 D13 -1.79777 -0.00072 -0.02154 0.00554 -0.01335 -1.81112 D14 1.72505 0.00169 0.01309 0.02126 0.03512 1.76017 D15 1.95774 0.00162 0.01778 0.01652 0.03457 1.99231 D16 -2.23410 0.00107 0.02489 0.01429 0.03863 -2.19547 D17 1.95774 0.00162 0.01778 0.01652 0.03457 1.99231 D18 -2.23410 0.00107 0.02489 0.01429 0.03863 -2.19547 D19 1.79777 0.00071 0.02154 -0.00472 0.01335 1.81112 D20 -1.72505 -0.00179 -0.01309 -0.02262 -0.03512 -1.76017 D21 -0.10670 0.00008 0.01334 0.00924 0.02484 -0.08186 D22 -1.95774 -0.00118 -0.01778 -0.01395 -0.03457 -1.99231 D23 0.24884 -0.00084 -0.02608 -0.02230 -0.05546 0.19338 D24 2.23410 -0.00066 -0.02489 -0.01084 -0.03863 2.19547 D25 -1.95774 -0.00118 -0.01778 -0.01395 -0.03457 -1.99231 D26 0.24884 -0.00084 -0.02608 -0.02230 -0.05546 0.19338 D27 2.23410 -0.00066 -0.02489 -0.01084 -0.03863 2.19547 D28 1.22671 -0.00085 -0.02556 -0.00238 -0.02761 1.19911 D29 -0.18682 -0.00103 -0.02199 -0.02285 -0.04453 -0.23136 D30 -2.92980 0.00128 0.01543 -0.00716 0.00740 -2.92240 D31 -1.63450 -0.00163 -0.01153 -0.01325 -0.02411 -1.65860 D32 -3.04804 -0.00181 -0.00796 -0.03372 -0.04103 -3.08907 D33 0.49217 0.00050 0.02945 -0.01803 0.01091 0.50308 D34 -1.22671 0.00105 0.02556 0.00215 0.02761 -1.19911 D35 2.92980 -0.00151 -0.01543 0.00539 -0.00740 2.92240 D36 0.18682 0.00098 0.02199 0.02339 0.04453 0.23136 D37 1.63450 0.00183 0.01153 0.01300 0.02411 1.65860 D38 -0.49217 -0.00074 -0.02945 0.01625 -0.01091 -0.50308 D39 3.04804 0.00176 0.00796 0.03424 0.04103 3.08907 D40 -1.79777 -0.00072 -0.02154 0.00554 -0.01335 -1.81112 D41 1.72505 0.00169 0.01309 0.02126 0.03512 1.76017 D42 -0.10670 0.00008 0.01334 0.00924 0.02484 -0.08186 D43 1.79777 0.00071 0.02154 -0.00472 0.01335 1.81112 D44 -1.72505 -0.00179 -0.01309 -0.02262 -0.03512 -1.76017 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.078846 0.001800 NO RMS Displacement 0.030755 0.001200 NO Predicted change in Energy=-1.543941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171644 1.457476 0.000000 2 1 0 -0.679298 2.115934 0.000000 3 6 0 0.577545 0.936185 1.209254 4 1 0 0.193897 1.349193 2.124082 5 1 0 1.523996 0.444113 1.299635 6 6 0 0.577545 0.936185 -1.209254 7 1 0 1.523996 0.444113 -1.299635 8 1 0 0.193897 1.349193 -2.124082 9 6 0 -0.171644 -1.457476 0.000000 10 1 0 0.679298 -2.115934 0.000000 11 6 0 -0.577545 -0.936185 1.209254 12 1 0 -0.193897 -1.349193 2.124082 13 1 0 -1.523996 -0.444113 1.299635 14 6 0 -0.577545 -0.936185 -1.209254 15 1 0 -1.523996 -0.444113 -1.299635 16 1 0 -0.193897 -1.349193 -2.124082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075950 0.000000 3 C 1.377968 2.105649 0.000000 4 H 2.126956 2.421174 1.074556 0.000000 5 H 2.131856 3.055902 1.070548 1.807774 0.000000 6 C 1.377968 2.105649 2.418508 3.380664 2.726248 7 H 2.131856 3.055902 2.726248 3.782878 2.599269 8 H 2.126956 2.421174 3.380664 4.248163 3.782878 9 C 2.935097 3.609289 2.784455 3.538748 2.860120 10 H 3.609289 4.444601 3.284521 4.093219 2.992725 11 C 2.784455 3.284521 2.200000 2.579726 2.515922 12 H 3.538748 4.093219 2.579726 2.726110 2.616642 13 H 2.860120 2.992725 2.515922 2.616642 3.174775 14 C 2.784455 3.284521 3.269431 4.114511 3.551931 15 H 2.860120 2.992725 3.551931 4.229531 4.103096 16 H 3.538748 4.093219 4.114511 5.047630 4.229531 6 7 8 9 10 6 C 0.000000 7 H 1.070548 0.000000 8 H 1.074556 1.807774 0.000000 9 C 2.784455 2.860120 3.538748 0.000000 10 H 3.284521 2.992725 4.093219 1.075950 0.000000 11 C 3.269431 3.551931 4.114511 1.377968 2.105649 12 H 4.114511 4.229531 5.047630 2.126956 2.421174 13 H 3.551931 4.103096 4.229531 2.131856 3.055902 14 C 2.200000 2.515922 2.579726 1.377968 2.105649 15 H 2.515922 3.174775 2.616642 2.131856 3.055902 16 H 2.579726 2.616642 2.726110 2.126956 2.421174 11 12 13 14 15 11 C 0.000000 12 H 1.074556 0.000000 13 H 1.070548 1.807774 0.000000 14 C 2.418508 3.380664 2.726248 0.000000 15 H 2.726248 3.782878 2.599269 1.070548 0.000000 16 H 3.380664 4.248163 3.782878 1.074556 1.807774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271540 1.442208 0.000000 2 1 0 -1.280315 1.816429 0.000000 3 6 0 0.271540 1.065958 1.209254 4 1 0 -0.217959 1.345516 2.124082 5 1 0 1.321764 0.879055 1.299635 6 6 0 0.271540 1.065958 -1.209254 7 1 0 1.321764 0.879055 -1.299635 8 1 0 -0.217959 1.345516 -2.124082 9 6 0 0.271540 -1.442208 0.000000 10 1 0 1.280315 -1.816429 0.000000 11 6 0 -0.271540 -1.065958 1.209254 12 1 0 0.217959 -1.345516 2.124082 13 1 0 -1.321764 -0.879055 1.299635 14 6 0 -0.271540 -1.065958 -1.209254 15 1 0 -1.321764 -0.879055 -1.299635 16 1 0 0.217959 -1.345516 -2.124082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557875 3.6789307 2.3309259 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9272412932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.30D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000206 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.614901953 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0020 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 -0.002354037 0.002359098 0.000000000 2 1 -0.000299284 0.000114643 0.000000000 3 6 -0.007539734 -0.009948446 0.003167190 4 1 0.000967519 0.000837218 -0.000085308 5 1 0.001539883 -0.001103432 -0.000825989 6 6 -0.007539734 -0.009948446 -0.003167190 7 1 0.001539883 -0.001103432 0.000825989 8 1 0.000967519 0.000837218 0.000085308 9 6 0.002354037 -0.002359098 0.000000000 10 1 0.000299284 -0.000114643 0.000000000 11 6 0.007539734 0.009948446 0.003167190 12 1 -0.000967519 -0.000837218 -0.000085308 13 1 -0.001539883 0.001103432 -0.000825989 14 6 0.007539734 0.009948446 -0.003167190 15 1 -0.001539883 0.001103432 0.000825989 16 1 -0.000967519 -0.000837218 0.000085308 ------------------------------------------------------------------- Cartesian Forces: Max 0.009948446 RMS 0.003844589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005904577 RMS 0.001368838 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.70D-03 DEPred=-1.54D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.0363D+00 1.1285D+00 Trust test= 1.10D+00 RLast= 3.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01333 0.01706 0.01778 0.02026 0.02204 Eigenvalues --- 0.02603 0.02913 0.03265 0.03762 0.03859 Eigenvalues --- 0.04125 0.04571 0.08054 0.08163 0.08699 Eigenvalues --- 0.10952 0.11015 0.11173 0.12121 0.12138 Eigenvalues --- 0.12233 0.13629 0.15425 0.15481 0.15541 Eigenvalues --- 0.17512 0.30667 0.30758 0.31757 0.36357 Eigenvalues --- 0.36673 0.36949 0.36949 0.36949 0.37030 Eigenvalues --- 0.37216 0.38649 0.39830 0.41469 0.57594 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.95343173D-04 EMin= 1.33302617D-02 Quartic linear search produced a step of 0.19131. Iteration 1 RMS(Cart)= 0.01042449 RMS(Int)= 0.00014393 Iteration 2 RMS(Cart)= 0.00010048 RMS(Int)= 0.00011620 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011620 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00002335 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00002464 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002528 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002561 ClnCor: largest displacement from symmetrization is 8.10D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00031 0.00015 -0.00028 -0.00013 2.03312 R2 2.60398 0.00286 0.00049 0.00223 0.00268 2.60666 R3 2.60398 0.00281 0.00049 0.00226 0.00268 2.60666 R4 2.03062 -0.00010 -0.00033 0.00002 -0.00031 2.03031 R5 2.02304 0.00198 0.00216 0.00264 0.00486 2.02790 R6 4.15740 -0.00590 0.00000 0.00000 0.00000 4.15740 R7 4.75440 -0.00289 0.01959 -0.01682 0.00301 4.75741 R8 4.75440 -0.00289 0.01959 -0.01682 0.00301 4.75741 R9 5.99945 0.00097 0.03401 -0.02252 0.01127 6.01072 R10 2.02304 0.00232 0.00216 0.00294 0.00486 2.02790 R11 2.03062 -0.00010 -0.00033 0.00002 -0.00031 2.03031 R12 4.15740 -0.00550 0.00000 0.00000 0.00000 4.15740 R13 4.75440 -0.00264 0.01959 -0.01587 0.00301 4.75741 R14 4.75440 -0.00264 0.01959 -0.01587 0.00301 4.75741 R15 2.03325 0.00031 0.00015 -0.00028 -0.00013 2.03312 R16 2.60398 0.00286 0.00049 0.00223 0.00268 2.60666 R17 2.60398 0.00281 0.00049 0.00226 0.00268 2.60666 R18 2.03062 -0.00010 -0.00033 0.00002 -0.00031 2.03031 R19 2.02304 0.00198 0.00216 0.00264 0.00486 2.02790 R20 2.02304 0.00232 0.00216 0.00294 0.00486 2.02790 R21 2.03062 -0.00010 -0.00033 0.00002 -0.00031 2.03031 A1 2.05384 0.00016 0.00215 0.00333 0.00541 2.05925 A2 2.05384 0.00016 0.00215 0.00334 0.00541 2.05925 A3 2.14151 -0.00025 -0.00455 -0.00607 -0.01051 2.13100 A4 2.09041 -0.00015 0.00036 0.00142 0.00170 2.09212 A5 2.10411 -0.00060 -0.00361 -0.00670 -0.01038 2.09374 A6 1.56382 -0.00066 -0.00530 -0.00208 -0.00743 1.55639 A7 2.00472 0.00021 -0.00037 0.00256 0.00198 2.00670 A8 1.45258 0.00030 0.00548 0.01640 0.02191 1.47449 A9 1.05948 -0.00156 -0.00873 0.00764 -0.00117 1.05830 A10 2.10411 -0.00030 -0.00361 -0.00671 -0.01038 2.09374 A11 2.09041 -0.00010 0.00036 0.00125 0.00170 2.09212 A12 1.56382 -0.00056 -0.00530 -0.00229 -0.00743 1.55639 A13 2.00472 -0.00009 -0.00037 0.00258 0.00198 2.00670 A14 2.07518 0.00149 0.00970 -0.00552 0.00348 2.07866 A15 1.45258 0.00023 0.00548 0.01649 0.02191 1.47449 A16 1.05948 -0.00146 -0.00873 0.00723 -0.00117 1.05830 A17 2.05384 0.00016 0.00215 0.00333 0.00541 2.05925 A18 2.05384 0.00016 0.00215 0.00334 0.00541 2.05925 A19 2.14151 -0.00025 -0.00455 -0.00607 -0.01051 2.13100 A20 1.56382 -0.00066 -0.00530 -0.00208 -0.00743 1.55639 A21 1.45258 0.00030 0.00548 0.01640 0.02191 1.47449 A22 2.09041 -0.00015 0.00036 0.00142 0.00170 2.09212 A23 2.10411 -0.00060 -0.00361 -0.00670 -0.01038 2.09374 A24 2.00472 0.00021 -0.00037 0.00256 0.00198 2.00670 A25 1.05948 -0.00156 -0.00873 0.00764 -0.00117 1.05830 A26 1.56382 -0.00056 -0.00530 -0.00229 -0.00743 1.55639 A27 2.07518 0.00149 0.00970 -0.00552 0.00348 2.07866 A28 1.45258 0.00023 0.00548 0.01649 0.02191 1.47449 A29 2.10411 -0.00030 -0.00361 -0.00671 -0.01038 2.09374 A30 2.09041 -0.00010 0.00036 0.00125 0.00170 2.09212 A31 2.00472 -0.00009 -0.00037 0.00258 0.00198 2.00670 A32 1.05948 -0.00146 -0.00873 0.00723 -0.00117 1.05830 D1 -0.23136 -0.00045 -0.00852 -0.00910 -0.01757 -0.24893 D2 -2.92240 0.00084 0.00142 -0.00284 -0.00151 -2.92391 D3 1.19911 -0.00047 -0.00528 0.00852 0.00331 1.20242 D4 -3.08907 -0.00080 -0.00785 -0.01217 -0.01984 -3.10891 D5 0.50308 0.00050 0.00209 -0.00591 -0.00378 0.49929 D6 -1.65860 -0.00082 -0.00461 0.00544 0.00104 -1.65757 D7 2.92240 -0.00081 -0.00142 0.00255 0.00151 2.92391 D8 0.23136 0.00044 0.00852 0.00919 0.01757 0.24893 D9 -1.19911 0.00049 0.00528 -0.00842 -0.00331 -1.20242 D10 -0.50308 -0.00047 -0.00209 0.00563 0.00378 -0.49929 D11 3.08907 0.00078 0.00785 0.01227 0.01984 3.10891 D12 1.65860 0.00084 0.00461 -0.00535 -0.00104 1.65757 D13 -1.81112 -0.00033 -0.00255 0.00309 0.00078 -1.81034 D14 1.76017 0.00098 0.00672 0.00920 0.01596 1.77613 D15 1.99231 0.00071 0.00661 0.01269 0.01940 2.01171 D16 -2.19547 0.00063 0.00739 0.01316 0.02045 -2.17502 D17 1.99231 0.00071 0.00661 0.01269 0.01940 2.01171 D18 -2.19547 0.00063 0.00739 0.01316 0.02045 -2.17502 D19 1.81112 0.00024 0.00255 -0.00293 -0.00078 1.81034 D20 -1.76017 -0.00095 -0.00672 -0.00944 -0.01596 -1.77613 D21 -0.08186 0.00007 0.00475 0.00995 0.01481 -0.06705 D22 -1.99231 -0.00032 -0.00661 -0.01297 -0.01940 -2.01171 D23 0.19338 -0.00049 -0.01061 -0.02469 -0.03554 0.15784 D24 2.19547 -0.00029 -0.00739 -0.01329 -0.02045 2.17502 D25 -1.99231 -0.00032 -0.00661 -0.01297 -0.01940 -2.01171 D26 0.19338 -0.00049 -0.01061 -0.02469 -0.03554 0.15784 D27 2.19547 -0.00029 -0.00739 -0.01329 -0.02045 2.17502 D28 1.19911 -0.00047 -0.00528 0.00852 0.00331 1.20242 D29 -0.23136 -0.00045 -0.00852 -0.00910 -0.01757 -0.24893 D30 -2.92240 0.00084 0.00142 -0.00284 -0.00151 -2.92391 D31 -1.65860 -0.00082 -0.00461 0.00544 0.00104 -1.65757 D32 -3.08907 -0.00080 -0.00785 -0.01217 -0.01984 -3.10891 D33 0.50308 0.00050 0.00209 -0.00591 -0.00378 0.49929 D34 -1.19911 0.00049 0.00528 -0.00842 -0.00331 -1.20242 D35 2.92240 -0.00081 -0.00142 0.00255 0.00151 2.92391 D36 0.23136 0.00044 0.00852 0.00919 0.01757 0.24893 D37 1.65860 0.00084 0.00461 -0.00535 -0.00104 1.65757 D38 -0.50308 -0.00047 -0.00209 0.00563 0.00378 -0.49929 D39 3.08907 0.00078 0.00785 0.01227 0.01984 3.10891 D40 -1.81112 -0.00033 -0.00255 0.00309 0.00078 -1.81034 D41 1.76017 0.00098 0.00672 0.00920 0.01596 1.77613 D42 -0.08186 0.00007 0.00475 0.00995 0.01481 -0.06705 D43 1.81112 0.00024 0.00255 -0.00293 -0.00078 1.81034 D44 -1.76017 -0.00095 -0.00672 -0.00944 -0.01596 -1.77613 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.035451 0.001800 NO RMS Displacement 0.010402 0.001200 NO Predicted change in Energy=-1.935500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163356 1.462907 0.000000 2 1 0 -0.688033 2.120669 0.000000 3 6 0 0.575411 0.937498 1.207003 4 1 0 0.208465 1.356052 2.125962 5 1 0 1.526530 0.446068 1.280875 6 6 0 0.575411 0.937498 -1.207003 7 1 0 1.526530 0.446068 -1.280875 8 1 0 0.208465 1.356052 -2.125962 9 6 0 -0.163356 -1.462907 0.000000 10 1 0 0.688033 -2.120669 0.000000 11 6 0 -0.575411 -0.937498 1.207003 12 1 0 -0.208465 -1.356052 2.125962 13 1 0 -1.526530 -0.446068 1.280875 14 6 0 -0.575411 -0.937498 -1.207003 15 1 0 -1.526530 -0.446068 -1.280875 16 1 0 -0.208465 -1.356052 -2.125962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.379384 2.110223 0.000000 4 H 2.129124 2.430651 1.074394 0.000000 5 H 2.129047 3.057649 1.073120 1.810949 0.000000 6 C 1.379384 2.110223 2.414007 3.379126 2.708444 7 H 2.129047 3.057649 2.708444 3.764558 2.561749 8 H 2.129124 2.430651 3.379126 4.251925 3.764558 9 C 2.943998 3.621782 2.786499 3.550281 2.853163 10 H 3.621782 4.458981 3.289670 4.103326 2.988621 11 C 2.786499 3.289670 2.200000 2.592165 2.517512 12 H 3.550281 4.103326 2.592165 2.743964 2.640458 13 H 2.853163 2.988621 2.517512 2.640458 3.180736 14 C 2.786499 3.289670 3.266103 4.121103 3.538636 15 H 2.853163 2.988621 3.538636 4.226628 4.084072 16 H 3.550281 4.103326 4.121103 5.060454 4.226628 6 7 8 9 10 6 C 0.000000 7 H 1.073120 0.000000 8 H 1.074394 1.810949 0.000000 9 C 2.786499 2.853163 3.550281 0.000000 10 H 3.289670 2.988621 4.103326 1.075879 0.000000 11 C 3.266103 3.538636 4.121103 1.379384 2.110223 12 H 4.121103 4.226628 5.060454 2.129124 2.430651 13 H 3.538636 4.084072 4.226628 2.129047 3.057649 14 C 2.200000 2.517512 2.592165 1.379384 2.110223 15 H 2.517512 3.180736 2.640458 2.129047 3.057649 16 H 2.592165 2.640458 2.743964 2.129124 2.430651 11 12 13 14 15 11 C 0.000000 12 H 1.074394 0.000000 13 H 1.073120 1.810949 0.000000 14 C 2.414007 3.379126 2.708444 0.000000 15 H 2.708444 3.764558 2.561749 1.073120 0.000000 16 H 3.379126 4.251925 3.764558 1.074394 1.810949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274187 1.446237 0.000000 2 1 0 -1.281392 1.824462 0.000000 3 6 0 0.274187 1.065280 1.207003 4 1 0 -0.199642 1.357379 2.125962 5 1 0 1.327783 0.875365 1.280875 6 6 0 0.274187 1.065280 -1.207003 7 1 0 1.327783 0.875365 -1.280875 8 1 0 -0.199642 1.357379 -2.125962 9 6 0 0.274187 -1.446237 0.000000 10 1 0 1.281392 -1.824462 0.000000 11 6 0 -0.274187 -1.065280 1.207003 12 1 0 0.199642 -1.357379 2.125962 13 1 0 -1.327783 -0.875365 1.280875 14 6 0 -0.274187 -1.065280 -1.207003 15 1 0 -1.327783 -0.875365 -1.280875 16 1 0 0.199642 -1.357379 -2.125962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675414 3.6651867 2.3314356 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8280199407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001248 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.615140260 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0021 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 -0.001515186 0.000485966 0.000000000 2 1 -0.000100237 0.000156432 0.000000000 3 6 -0.005622197 -0.009791308 0.002093543 4 1 0.000392624 0.000092497 0.000085841 5 1 -0.000267391 -0.000290440 -0.000222875 6 6 -0.005622197 -0.009791308 -0.002093543 7 1 -0.000267391 -0.000290440 0.000222875 8 1 0.000392624 0.000092497 -0.000085841 9 6 0.001515186 -0.000485966 0.000000000 10 1 0.000100237 -0.000156432 0.000000000 11 6 0.005622197 0.009791308 0.002093543 12 1 -0.000392624 -0.000092497 0.000085841 13 1 0.000267391 0.000290440 -0.000222875 14 6 0.005622197 0.009791308 -0.002093543 15 1 0.000267391 0.000290440 0.000222875 16 1 -0.000392624 -0.000092497 -0.000085841 ------------------------------------------------------------------- Cartesian Forces: Max 0.009791308 RMS 0.003335673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006286888 RMS 0.001263335 Search for a local minimum. Step number 12 out of a maximum of 100 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 10 11 12 DE= -2.38D-04 DEPred=-1.94D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.0363D+00 3.4650D-01 Trust test= 1.23D+00 RLast= 1.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.01258 0.01743 0.01778 0.02093 0.02216 Eigenvalues --- 0.02324 0.02881 0.03305 0.03734 0.03931 Eigenvalues --- 0.04129 0.04593 0.07993 0.08208 0.08674 Eigenvalues --- 0.10965 0.11009 0.11194 0.12088 0.12100 Eigenvalues --- 0.12200 0.13694 0.15421 0.15479 0.15513 Eigenvalues --- 0.17849 0.30680 0.30781 0.31769 0.36401 Eigenvalues --- 0.36949 0.36949 0.36949 0.36949 0.37073 Eigenvalues --- 0.37216 0.39689 0.40100 0.41469 0.50682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.73854307D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32293 -0.32293 Iteration 1 RMS(Cart)= 0.00426899 RMS(Int)= 0.00002823 Iteration 2 RMS(Cart)= 0.00002140 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002111 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000421 ClnCor: largest displacement from symmetrization is 5.23D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00017 -0.00004 0.00032 0.00028 2.03340 R2 2.60666 0.00212 0.00086 0.00330 0.00413 2.61079 R3 2.60666 0.00203 0.00086 0.00330 0.00413 2.61079 R4 2.03031 -0.00002 -0.00010 -0.00009 -0.00019 2.03012 R5 2.02790 0.00012 0.00157 -0.00145 0.00014 2.02805 R6 4.15740 -0.00629 0.00000 0.00000 0.00000 4.15740 R7 4.75741 -0.00260 0.00097 -0.00411 -0.00309 4.75432 R8 4.75741 -0.00260 0.00097 -0.00411 -0.00309 4.75432 R9 6.01072 0.00038 0.00364 -0.00735 -0.00377 6.00695 R10 2.02790 0.00021 0.00157 -0.00145 0.00014 2.02805 R11 2.03031 -0.00002 -0.00010 -0.00009 -0.00019 2.03012 R12 4.15740 -0.00583 0.00000 0.00000 0.00000 4.15740 R13 4.75741 -0.00267 0.00097 -0.00436 -0.00309 4.75432 R14 4.75741 -0.00267 0.00097 -0.00436 -0.00309 4.75432 R15 2.03312 0.00017 -0.00004 0.00032 0.00028 2.03340 R16 2.60666 0.00212 0.00086 0.00330 0.00413 2.61079 R17 2.60666 0.00203 0.00086 0.00330 0.00413 2.61079 R18 2.03031 -0.00002 -0.00010 -0.00009 -0.00019 2.03012 R19 2.02790 0.00012 0.00157 -0.00145 0.00014 2.02805 R20 2.02790 0.00021 0.00157 -0.00145 0.00014 2.02805 R21 2.03031 -0.00002 -0.00010 -0.00009 -0.00019 2.03012 A1 2.05925 -0.00014 0.00175 -0.00017 0.00155 2.06081 A2 2.05925 -0.00015 0.00175 -0.00017 0.00155 2.06081 A3 2.13100 0.00038 -0.00340 0.00250 -0.00087 2.13013 A4 2.09212 0.00021 0.00055 0.00200 0.00254 2.09466 A5 2.09374 -0.00056 -0.00335 0.00017 -0.00320 2.09053 A6 1.55639 -0.00071 -0.00240 -0.00316 -0.00558 1.55082 A7 2.00670 -0.00005 0.00064 -0.00069 -0.00006 2.00664 A8 1.47449 -0.00027 0.00708 0.00236 0.00945 1.48394 A9 1.05830 -0.00194 -0.00038 0.00178 0.00139 1.05969 A10 2.09374 -0.00044 -0.00335 0.00009 -0.00320 2.09053 A11 2.09212 0.00030 0.00055 0.00206 0.00254 2.09466 A12 1.55639 -0.00063 -0.00240 -0.00328 -0.00558 1.55082 A13 2.00670 -0.00016 0.00064 -0.00060 -0.00006 2.00664 A14 2.07866 0.00169 0.00112 -0.00179 -0.00066 2.07800 A15 1.47449 -0.00026 0.00708 0.00245 0.00945 1.48394 A16 1.05830 -0.00168 -0.00038 0.00190 0.00139 1.05969 A17 2.05925 -0.00014 0.00175 -0.00017 0.00155 2.06081 A18 2.05925 -0.00015 0.00175 -0.00017 0.00155 2.06081 A19 2.13100 0.00038 -0.00340 0.00250 -0.00087 2.13013 A20 1.55639 -0.00071 -0.00240 -0.00316 -0.00558 1.55082 A21 1.47449 -0.00027 0.00708 0.00236 0.00945 1.48394 A22 2.09212 0.00021 0.00055 0.00200 0.00254 2.09466 A23 2.09374 -0.00056 -0.00335 0.00017 -0.00320 2.09053 A24 2.00670 -0.00005 0.00064 -0.00069 -0.00006 2.00664 A25 1.05830 -0.00194 -0.00038 0.00178 0.00139 1.05969 A26 1.55639 -0.00063 -0.00240 -0.00328 -0.00558 1.55082 A27 2.07866 0.00169 0.00112 -0.00179 -0.00066 2.07800 A28 1.47449 -0.00026 0.00708 0.00245 0.00945 1.48394 A29 2.09374 -0.00044 -0.00335 0.00009 -0.00320 2.09053 A30 2.09212 0.00030 0.00055 0.00206 0.00254 2.09466 A31 2.00670 -0.00016 0.00064 -0.00060 -0.00006 2.00664 A32 1.05830 -0.00168 -0.00038 0.00190 0.00139 1.05969 D1 -0.24893 -0.00003 -0.00567 0.00264 -0.00303 -0.25195 D2 -2.92391 0.00092 -0.00049 -0.00078 -0.00127 -2.92518 D3 1.20242 -0.00078 0.00107 0.00337 0.00445 1.20687 D4 -3.10891 -0.00039 -0.00641 -0.00618 -0.01256 -3.12147 D5 0.49929 0.00056 -0.00122 -0.00959 -0.01080 0.48849 D6 -1.65757 -0.00114 0.00034 -0.00545 -0.00509 -1.66265 D7 2.92391 -0.00075 0.00049 0.00103 0.00127 2.92518 D8 0.24893 0.00002 0.00567 -0.00258 0.00303 0.25195 D9 -1.20242 0.00070 -0.00107 -0.00334 -0.00445 -1.20687 D10 -0.49929 -0.00039 0.00122 0.00985 0.01080 -0.48849 D11 3.10891 0.00038 0.00641 0.00624 0.01256 3.12147 D12 1.65757 0.00107 -0.00034 0.00548 0.00509 1.66265 D13 -1.81034 -0.00031 0.00025 0.00493 0.00518 -1.80516 D14 1.77613 0.00053 0.00515 0.00100 0.00613 1.78226 D15 2.01171 0.00009 0.00626 -0.00097 0.00531 2.01702 D16 -2.17502 0.00041 0.00660 0.00125 0.00783 -2.16719 D17 2.01171 0.00009 0.00626 -0.00097 0.00531 2.01702 D18 -2.17502 0.00041 0.00660 0.00125 0.00783 -2.16719 D19 1.81034 0.00012 -0.00025 -0.00507 -0.00518 1.80516 D20 -1.77613 -0.00049 -0.00515 -0.00095 -0.00613 -1.78226 D21 -0.06705 0.00002 0.00478 0.00081 0.00547 -0.06158 D22 -2.01171 0.00019 -0.00626 0.00077 -0.00531 -2.01702 D23 0.15784 -0.00015 -0.01148 -0.00194 -0.01306 0.14478 D24 2.17502 -0.00020 -0.00660 -0.00152 -0.00783 2.16719 D25 -2.01171 0.00019 -0.00626 0.00077 -0.00531 -2.01702 D26 0.15784 -0.00015 -0.01148 -0.00194 -0.01306 0.14478 D27 2.17502 -0.00020 -0.00660 -0.00152 -0.00783 2.16719 D28 1.20242 -0.00078 0.00107 0.00337 0.00445 1.20687 D29 -0.24893 -0.00003 -0.00567 0.00264 -0.00303 -0.25195 D30 -2.92391 0.00092 -0.00049 -0.00078 -0.00127 -2.92518 D31 -1.65757 -0.00114 0.00034 -0.00545 -0.00509 -1.66265 D32 -3.10891 -0.00039 -0.00641 -0.00618 -0.01256 -3.12147 D33 0.49929 0.00056 -0.00122 -0.00959 -0.01080 0.48849 D34 -1.20242 0.00070 -0.00107 -0.00334 -0.00445 -1.20687 D35 2.92391 -0.00075 0.00049 0.00103 0.00127 2.92518 D36 0.24893 0.00002 0.00567 -0.00258 0.00303 0.25195 D37 1.65757 0.00107 -0.00034 0.00548 0.00509 1.66265 D38 -0.49929 -0.00039 0.00122 0.00985 0.01080 -0.48849 D39 3.10891 0.00038 0.00641 0.00624 0.01256 3.12147 D40 -1.81034 -0.00031 0.00025 0.00493 0.00518 -1.80516 D41 1.77613 0.00053 0.00515 0.00100 0.00613 1.78226 D42 -0.06705 0.00002 0.00478 0.00081 0.00547 -0.06158 D43 1.81034 0.00012 -0.00025 -0.00507 -0.00518 1.80516 D44 -1.77613 -0.00049 -0.00515 -0.00095 -0.00613 -1.78226 Item Value Threshold Converged? Maximum Force 0.002076 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.013214 0.001800 NO RMS Displacement 0.004233 0.001200 NO Predicted change in Energy=-4.556473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157830 1.461537 0.000000 2 1 0 -0.692877 2.120423 0.000000 3 6 0 0.574715 0.937924 1.208623 4 1 0 0.215458 1.359107 2.129298 5 1 0 1.525728 0.445254 1.276430 6 6 0 0.574715 0.937924 -1.208623 7 1 0 1.525728 0.445254 -1.276430 8 1 0 0.215458 1.359107 -2.129298 9 6 0 -0.157830 -1.461537 0.000000 10 1 0 0.692877 -2.120423 0.000000 11 6 0 -0.574715 -0.937924 1.208623 12 1 0 -0.215458 -1.359107 2.129298 13 1 0 -1.525728 -0.445254 1.276430 14 6 0 -0.574715 -0.937924 -1.208623 15 1 0 -1.525728 -0.445254 -1.276430 16 1 0 -0.215458 -1.359107 -2.129298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.381569 2.113258 0.000000 4 H 2.132539 2.436921 1.074292 0.000000 5 H 2.129142 3.059031 1.073195 1.810889 0.000000 6 C 1.381569 2.113258 2.417246 3.383516 2.706037 7 H 2.129142 3.059031 2.706037 3.761770 2.552859 8 H 2.132539 2.436921 3.383516 4.258597 3.761770 9 C 2.940068 3.621700 2.784745 3.553771 2.845961 10 H 3.621700 4.461511 3.290626 4.107185 2.984227 11 C 2.784745 3.290626 2.199999 2.597762 2.515877 12 H 3.553771 4.107185 2.597762 2.752158 2.648553 13 H 2.845961 2.984227 2.515877 2.648553 3.178740 14 C 2.784745 3.290626 3.268498 4.128250 3.535609 15 H 2.845961 2.984227 3.535609 4.229235 4.076944 16 H 3.553771 4.107185 4.128250 5.070505 4.229235 6 7 8 9 10 6 C 0.000000 7 H 1.073195 0.000000 8 H 1.074292 1.810889 0.000000 9 C 2.784745 2.845961 3.553771 0.000000 10 H 3.290626 2.984227 4.107185 1.076027 0.000000 11 C 3.268498 3.535609 4.128250 1.381569 2.113258 12 H 4.128250 4.229235 5.070505 2.132539 2.436921 13 H 3.535609 4.076944 4.229235 2.129142 3.059031 14 C 2.199999 2.515877 2.597762 1.381569 2.113258 15 H 2.515877 3.178740 2.648553 2.129142 3.059031 16 H 2.597762 2.648553 2.752158 2.132539 2.436921 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073195 1.810889 0.000000 14 C 2.417246 3.383516 2.706037 0.000000 15 H 2.706037 3.761770 2.552859 1.073195 0.000000 16 H 3.383516 4.258597 3.761770 1.074292 1.810889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275803 1.443930 0.000000 2 1 0 -1.281827 1.825703 0.000000 3 6 0 0.275803 1.064862 1.208623 4 1 0 -0.190779 1.362790 2.129298 5 1 0 1.329228 0.871349 1.276430 6 6 0 0.275803 1.064862 -1.208623 7 1 0 1.329228 0.871349 -1.276430 8 1 0 -0.190779 1.362790 -2.129298 9 6 0 0.275803 -1.443930 0.000000 10 1 0 1.281827 -1.825703 0.000000 11 6 0 -0.275803 -1.064862 1.208623 12 1 0 0.190779 -1.362790 2.129298 13 1 0 -1.329228 -0.871349 1.276430 14 6 0 -0.275803 -1.064862 -1.208623 15 1 0 -1.329228 -0.871349 -1.276430 16 1 0 0.190779 -1.362790 -2.129298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567134 3.6677085 2.3309978 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7100712828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.30D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000538 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615179303 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0022 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 0.000336976 0.000368908 0.000000000 2 1 0.000003229 -0.000030692 0.000000000 3 6 -0.005988142 -0.009504837 -0.000339309 4 1 -0.000049705 -0.000033698 -0.000030618 5 1 -0.000251875 -0.000076272 -0.000064095 6 6 -0.005988142 -0.009504837 0.000339309 7 1 -0.000251875 -0.000076272 0.000064095 8 1 -0.000049705 -0.000033698 0.000030618 9 6 -0.000336976 -0.000368908 0.000000000 10 1 -0.000003229 0.000030692 0.000000000 11 6 0.005988142 0.009504837 -0.000339309 12 1 0.000049705 0.000033698 -0.000030618 13 1 0.000251875 0.000076272 -0.000064095 14 6 0.005988142 0.009504837 0.000339309 15 1 0.000251875 0.000076272 0.000064095 16 1 0.000049705 0.000033698 0.000030618 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504837 RMS 0.003247026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006143037 RMS 0.001161071 Search for a local minimum. Step number 13 out of a maximum of 100 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 10 11 12 13 DE= -3.90D-05 DEPred=-4.56D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 4.0363D+00 1.6513D-01 Trust test= 8.57D-01 RLast= 5.50D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.01120 0.01668 0.01775 0.01989 0.02218 Eigenvalues --- 0.02281 0.03322 0.03405 0.03731 0.03868 Eigenvalues --- 0.04120 0.04588 0.07912 0.08253 0.08684 Eigenvalues --- 0.10961 0.11024 0.11200 0.12062 0.12092 Eigenvalues --- 0.12182 0.13682 0.15456 0.15509 0.15523 Eigenvalues --- 0.17931 0.30691 0.30797 0.31779 0.36371 Eigenvalues --- 0.36949 0.36949 0.36949 0.37015 0.37069 Eigenvalues --- 0.37216 0.39474 0.39893 0.41469 0.54748 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-7.21439637D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79595 0.29769 -0.09364 Iteration 1 RMS(Cart)= 0.00180875 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 1.53D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00002 -0.00007 0.00007 0.00000 2.03340 R2 2.61079 -0.00032 -0.00059 0.00014 -0.00047 2.61032 R3 2.61079 -0.00042 -0.00059 0.00014 -0.00047 2.61032 R4 2.03012 -0.00002 0.00001 -0.00011 -0.00009 2.03002 R5 2.02805 0.00003 0.00043 -0.00076 -0.00033 2.02772 R6 4.15740 -0.00614 0.00000 0.00000 0.00000 4.15740 R7 4.75432 -0.00251 0.00091 -0.00676 -0.00583 4.74849 R8 4.75432 -0.00251 0.00091 -0.00676 -0.00583 4.74849 R9 6.00695 0.00034 0.00182 -0.01110 -0.00929 5.99766 R10 2.02805 0.00011 0.00043 -0.00077 -0.00033 2.02772 R11 2.03012 -0.00002 0.00001 -0.00011 -0.00009 2.03002 R12 4.15740 -0.00570 0.00000 0.00000 0.00000 4.15740 R13 4.75432 -0.00259 0.00091 -0.00676 -0.00583 4.74849 R14 4.75432 -0.00259 0.00091 -0.00676 -0.00583 4.74849 R15 2.03340 -0.00002 -0.00007 0.00007 0.00000 2.03340 R16 2.61079 -0.00032 -0.00059 0.00014 -0.00047 2.61032 R17 2.61079 -0.00042 -0.00059 0.00014 -0.00047 2.61032 R18 2.03012 -0.00002 0.00001 -0.00011 -0.00009 2.03002 R19 2.02805 0.00003 0.00043 -0.00076 -0.00033 2.02772 R20 2.02805 0.00011 0.00043 -0.00077 -0.00033 2.02772 R21 2.03012 -0.00002 0.00001 -0.00011 -0.00009 2.03002 A1 2.06081 0.00003 0.00019 0.00036 0.00054 2.06135 A2 2.06081 0.00001 0.00019 0.00036 0.00054 2.06135 A3 2.13013 -0.00003 -0.00081 -0.00078 -0.00156 2.12857 A4 2.09466 -0.00007 -0.00036 0.00062 0.00026 2.09492 A5 2.09053 -0.00036 -0.00032 -0.00008 -0.00040 2.09014 A6 1.55082 -0.00059 0.00044 0.00086 0.00129 1.55211 A7 2.00664 0.00005 0.00020 0.00029 0.00048 2.00712 A8 1.48394 -0.00048 0.00012 0.00037 0.00050 1.48444 A9 1.05969 -0.00191 -0.00039 0.00299 0.00260 1.06229 A10 2.09053 -0.00028 -0.00032 -0.00009 -0.00040 2.09014 A11 2.09466 0.00001 -0.00036 0.00062 0.00026 2.09492 A12 1.55082 -0.00052 0.00044 0.00080 0.00129 1.55211 A13 2.00664 -0.00003 0.00020 0.00032 0.00048 2.00712 A14 2.07800 0.00166 0.00046 -0.00291 -0.00248 2.07552 A15 1.48394 -0.00045 0.00012 0.00039 0.00050 1.48444 A16 1.05969 -0.00165 -0.00039 0.00299 0.00260 1.06229 A17 2.06081 0.00003 0.00019 0.00036 0.00054 2.06135 A18 2.06081 0.00001 0.00019 0.00036 0.00054 2.06135 A19 2.13013 -0.00003 -0.00081 -0.00078 -0.00156 2.12857 A20 1.55082 -0.00059 0.00044 0.00086 0.00129 1.55211 A21 1.48394 -0.00048 0.00012 0.00037 0.00050 1.48444 A22 2.09466 -0.00007 -0.00036 0.00062 0.00026 2.09492 A23 2.09053 -0.00036 -0.00032 -0.00008 -0.00040 2.09014 A24 2.00664 0.00005 0.00020 0.00029 0.00048 2.00712 A25 1.05969 -0.00191 -0.00039 0.00299 0.00260 1.06229 A26 1.55082 -0.00052 0.00044 0.00080 0.00129 1.55211 A27 2.07800 0.00166 0.00046 -0.00291 -0.00248 2.07552 A28 1.48394 -0.00045 0.00012 0.00039 0.00050 1.48444 A29 2.09053 -0.00028 -0.00032 -0.00009 -0.00040 2.09014 A30 2.09466 0.00001 -0.00036 0.00062 0.00026 2.09492 A31 2.00664 -0.00003 0.00020 0.00032 0.00048 2.00712 A32 1.05969 -0.00165 -0.00039 0.00299 0.00260 1.06229 D1 -0.25195 0.00000 -0.00103 0.00103 0.00001 -0.25195 D2 -2.92518 0.00091 0.00012 -0.00106 -0.00095 -2.92612 D3 1.20687 -0.00090 -0.00060 0.00191 0.00132 1.20818 D4 -3.12147 -0.00004 0.00071 0.00120 0.00192 -3.11955 D5 0.48849 0.00087 0.00185 -0.00089 0.00096 0.48945 D6 -1.66265 -0.00093 0.00114 0.00207 0.00323 -1.65943 D7 2.92518 -0.00074 -0.00012 0.00111 0.00095 2.92612 D8 0.25195 -0.00002 0.00103 -0.00103 -0.00001 0.25195 D9 -1.20687 0.00081 0.00060 -0.00189 -0.00132 -1.20818 D10 -0.48849 -0.00070 -0.00185 0.00094 -0.00096 -0.48945 D11 3.12147 0.00002 -0.00071 -0.00119 -0.00192 3.11955 D12 1.66265 0.00085 -0.00114 -0.00206 -0.00323 1.65943 D13 -1.80516 -0.00053 -0.00098 0.00051 -0.00047 -1.80563 D14 1.78226 0.00036 0.00024 -0.00157 -0.00134 1.78092 D15 2.01702 0.00025 0.00073 0.00104 0.00178 2.01880 D16 -2.16719 0.00028 0.00032 0.00155 0.00186 -2.16533 D17 2.01702 0.00025 0.00073 0.00104 0.00178 2.01880 D18 -2.16719 0.00028 0.00032 0.00155 0.00186 -2.16533 D19 1.80516 0.00035 0.00098 -0.00053 0.00047 1.80563 D20 -1.78226 -0.00032 -0.00024 0.00159 0.00134 -1.78092 D21 -0.06158 0.00000 0.00027 0.00066 0.00090 -0.06068 D22 -2.01702 0.00000 -0.00073 -0.00112 -0.00178 -2.01880 D23 0.14478 -0.00010 -0.00066 -0.00172 -0.00227 0.14250 D24 2.16719 -0.00011 -0.00032 -0.00163 -0.00186 2.16533 D25 -2.01702 0.00000 -0.00073 -0.00112 -0.00178 -2.01880 D26 0.14478 -0.00010 -0.00066 -0.00172 -0.00227 0.14250 D27 2.16719 -0.00011 -0.00032 -0.00163 -0.00186 2.16533 D28 1.20687 -0.00090 -0.00060 0.00191 0.00132 1.20818 D29 -0.25195 0.00000 -0.00103 0.00103 0.00001 -0.25195 D30 -2.92518 0.00091 0.00012 -0.00106 -0.00095 -2.92612 D31 -1.66265 -0.00093 0.00114 0.00207 0.00323 -1.65943 D32 -3.12147 -0.00004 0.00071 0.00120 0.00192 -3.11955 D33 0.48849 0.00087 0.00185 -0.00089 0.00096 0.48945 D34 -1.20687 0.00081 0.00060 -0.00189 -0.00132 -1.20818 D35 2.92518 -0.00074 -0.00012 0.00111 0.00095 2.92612 D36 0.25195 -0.00002 0.00103 -0.00103 -0.00001 0.25195 D37 1.66265 0.00085 -0.00114 -0.00206 -0.00323 1.65943 D38 -0.48849 -0.00070 -0.00185 0.00094 -0.00096 -0.48945 D39 3.12147 0.00002 -0.00071 -0.00119 -0.00192 3.11955 D40 -1.80516 -0.00053 -0.00098 0.00051 -0.00047 -1.80563 D41 1.78226 0.00036 0.00024 -0.00157 -0.00134 1.78092 D42 -0.06158 0.00000 0.00027 0.00066 0.00090 -0.06068 D43 1.80516 0.00035 0.00098 -0.00053 0.00047 1.80563 D44 -1.78226 -0.00032 -0.00024 0.00159 0.00134 -1.78092 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-6.739353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157658 1.464082 0.000000 2 1 0 -0.692219 2.124041 0.000000 3 6 0 0.573551 0.938636 1.207884 4 1 0 0.214734 1.358948 2.129070 5 1 0 1.523492 0.444141 1.274710 6 6 0 0.573551 0.938636 -1.207884 7 1 0 1.523492 0.444141 -1.274710 8 1 0 0.214734 1.358948 -2.129070 9 6 0 -0.157658 -1.464082 0.000000 10 1 0 0.692219 -2.124041 0.000000 11 6 0 -0.573551 -0.938636 1.207884 12 1 0 -0.214734 -1.358948 2.129070 13 1 0 -1.523492 -0.444141 1.274710 14 6 0 -0.573551 -0.938636 -1.207884 15 1 0 -1.523492 -0.444141 -1.274710 16 1 0 -0.214734 -1.358948 -2.129070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.381320 2.113373 0.000000 4 H 2.132428 2.437390 1.074242 0.000000 5 H 2.128536 3.058811 1.073023 1.810980 0.000000 6 C 1.381320 2.113373 2.415769 3.382407 2.703736 7 H 2.128536 3.058811 2.703736 3.759712 2.549420 8 H 2.132428 2.437390 3.382407 4.258140 3.759712 9 C 2.945092 3.627724 2.786881 3.555434 2.844726 10 H 3.627724 4.467982 3.294397 4.110005 2.985206 11 C 2.786881 3.294397 2.199999 2.597858 2.512793 12 H 3.555434 4.110005 2.597858 2.751618 2.646221 13 H 2.844726 2.985206 2.512793 2.646221 3.173823 14 C 2.786881 3.294397 3.267405 4.127414 3.531704 15 H 2.844726 2.985206 3.531704 4.225905 4.070958 16 H 3.555434 4.110005 4.127414 5.069828 4.225905 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.074242 1.810980 0.000000 9 C 2.786881 2.844726 3.555434 0.000000 10 H 3.294397 2.985206 4.110005 1.076028 0.000000 11 C 3.267405 3.531704 4.127414 1.381320 2.113373 12 H 4.127414 4.225905 5.069828 2.132428 2.437390 13 H 3.531704 4.070958 4.225905 2.128536 3.058811 14 C 2.199999 2.512793 2.597858 1.381320 2.113373 15 H 2.512793 3.173823 2.646221 2.128536 3.058811 16 H 2.597858 2.646221 2.751618 2.132428 2.437390 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073023 1.810980 0.000000 14 C 2.415769 3.382407 2.703736 0.000000 15 H 2.703736 3.759712 2.549420 1.073023 0.000000 16 H 3.382407 4.258140 3.759712 1.074242 1.810980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275428 1.446558 0.000000 2 1 0 -1.280630 1.830492 0.000000 3 6 0 0.275428 1.064959 1.207884 4 1 0 -0.190216 1.362596 2.129070 5 1 0 1.328185 0.868454 1.274710 6 6 0 0.275428 1.064959 -1.207884 7 1 0 1.328185 0.868454 -1.274710 8 1 0 -0.190216 1.362596 -2.129070 9 6 0 0.275428 -1.446558 0.000000 10 1 0 1.280630 -1.830492 0.000000 11 6 0 -0.275428 -1.064959 1.207884 12 1 0 0.190216 -1.362596 2.129070 13 1 0 -1.328185 -0.868454 1.274710 14 6 0 -0.275428 -1.064959 -1.207884 15 1 0 -1.328185 -0.868454 -1.274710 16 1 0 0.190216 -1.362596 -2.129070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623565 3.6631353 2.3299811 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7164773267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\chair_ts_Hf-321G_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000220 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615185214 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0022 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 -0.000055874 -0.000086964 0.000000000 2 1 0.000027653 -0.000014898 0.000000000 3 6 -0.005786509 -0.009626606 0.000009022 4 1 -0.000013348 -0.000022637 0.000019996 5 1 -0.000085969 0.000018791 0.000007234 6 6 -0.005786509 -0.009626606 -0.000009022 7 1 -0.000085969 0.000018791 -0.000007234 8 1 -0.000013348 -0.000022637 -0.000019996 9 6 0.000055874 0.000086964 0.000000000 10 1 -0.000027653 0.000014898 0.000000000 11 6 0.005786509 0.009626606 0.000009022 12 1 0.000013348 0.000022637 0.000019996 13 1 0.000085969 -0.000018791 0.000007234 14 6 0.005786509 0.009626606 -0.000009022 15 1 0.000085969 -0.000018791 -0.000007234 16 1 0.000013348 0.000022637 -0.000019996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009626606 RMS 0.003242556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366567 RMS 0.001196989 Search for a local minimum. Step number 14 out of a maximum of 100 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 10 11 12 13 14 DE= -5.91D-06 DEPred=-6.74D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 4.0363D+00 5.9662D-02 Trust test= 8.77D-01 RLast= 1.99D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.01240 0.01602 0.01776 0.01936 0.02221 Eigenvalues --- 0.02314 0.03325 0.03427 0.03742 0.04126 Eigenvalues --- 0.04448 0.04633 0.07950 0.08254 0.08683 Eigenvalues --- 0.10949 0.11033 0.11200 0.12055 0.12092 Eigenvalues --- 0.12181 0.13719 0.15446 0.15487 0.15504 Eigenvalues --- 0.18617 0.30802 0.30817 0.31800 0.36397 Eigenvalues --- 0.36949 0.36949 0.36949 0.37028 0.37087 Eigenvalues --- 0.37216 0.39741 0.40466 0.41469 0.55325 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.50214154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01781 0.02097 -0.07741 0.03863 Iteration 1 RMS(Cart)= 0.00023808 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 6.26D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00003 0.00002 -0.00009 -0.00007 2.03333 R2 2.61032 0.00007 0.00005 -0.00008 -0.00003 2.61028 R3 2.61032 -0.00003 0.00005 -0.00008 -0.00003 2.61028 R4 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R5 2.02772 -0.00008 -0.00019 -0.00003 -0.00022 2.02749 R6 4.15740 -0.00637 0.00000 0.00000 0.00000 4.15740 R7 4.74849 -0.00246 -0.00034 -0.00006 -0.00041 4.74808 R8 4.74849 -0.00246 -0.00034 -0.00006 -0.00041 4.74808 R9 5.99766 0.00050 -0.00075 -0.00010 -0.00083 5.99682 R10 2.02772 0.00005 -0.00019 -0.00004 -0.00022 2.02749 R11 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R12 4.15740 -0.00589 0.00000 0.00000 0.00000 4.15740 R13 4.74849 -0.00248 -0.00034 -0.00006 -0.00041 4.74808 R14 4.74849 -0.00248 -0.00034 -0.00006 -0.00041 4.74808 R15 2.03340 -0.00003 0.00002 -0.00009 -0.00007 2.03333 R16 2.61032 0.00007 0.00005 -0.00008 -0.00003 2.61028 R17 2.61032 -0.00003 0.00005 -0.00008 -0.00003 2.61028 R18 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R19 2.02772 -0.00008 -0.00019 -0.00003 -0.00022 2.02749 R20 2.02772 0.00005 -0.00019 -0.00004 -0.00022 2.02749 R21 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 A1 2.06135 -0.00008 -0.00014 0.00004 -0.00010 2.06125 A2 2.06135 -0.00009 -0.00014 0.00004 -0.00010 2.06125 A3 2.12857 0.00021 0.00034 -0.00005 0.00029 2.12886 A4 2.09492 0.00004 0.00004 0.00006 0.00010 2.09501 A5 2.09014 -0.00043 0.00027 -0.00005 0.00022 2.09036 A6 1.55211 -0.00066 0.00009 -0.00015 -0.00006 1.55206 A7 2.00712 0.00001 -0.00007 0.00006 -0.00001 2.00711 A8 1.48444 -0.00052 -0.00047 0.00004 -0.00044 1.48400 A9 1.06229 -0.00205 0.00015 0.00002 0.00017 1.06246 A10 2.09014 -0.00037 0.00027 -0.00005 0.00022 2.09036 A11 2.09492 0.00012 0.00004 0.00006 0.00010 2.09501 A12 1.55211 -0.00061 0.00009 -0.00015 -0.00006 1.55206 A13 2.00712 -0.00005 -0.00007 0.00006 -0.00001 2.00711 A14 2.07552 0.00181 -0.00020 -0.00001 -0.00020 2.07531 A15 1.48444 -0.00048 -0.00047 0.00003 -0.00044 1.48400 A16 1.06229 -0.00180 0.00015 0.00002 0.00017 1.06246 A17 2.06135 -0.00008 -0.00014 0.00004 -0.00010 2.06125 A18 2.06135 -0.00009 -0.00014 0.00004 -0.00010 2.06125 A19 2.12857 0.00021 0.00034 -0.00005 0.00029 2.12886 A20 1.55211 -0.00066 0.00009 -0.00015 -0.00006 1.55206 A21 1.48444 -0.00052 -0.00047 0.00004 -0.00044 1.48400 A22 2.09492 0.00004 0.00004 0.00006 0.00010 2.09501 A23 2.09014 -0.00043 0.00027 -0.00005 0.00022 2.09036 A24 2.00712 0.00001 -0.00007 0.00006 -0.00001 2.00711 A25 1.06229 -0.00205 0.00015 0.00002 0.00017 1.06246 A26 1.55211 -0.00061 0.00009 -0.00015 -0.00006 1.55206 A27 2.07552 0.00181 -0.00020 -0.00001 -0.00020 2.07531 A28 1.48444 -0.00048 -0.00047 0.00003 -0.00044 1.48400 A29 2.09014 -0.00037 0.00027 -0.00005 0.00022 2.09036 A30 2.09492 0.00012 0.00004 0.00006 0.00010 2.09501 A31 2.00712 -0.00005 -0.00007 0.00006 -0.00001 2.00711 A32 1.06229 -0.00180 0.00015 0.00002 0.00017 1.06246 D1 -0.25195 0.00004 0.00056 0.00001 0.00057 -0.25137 D2 -2.92612 0.00095 -0.00001 -0.00017 -0.00018 -2.92630 D3 1.20818 -0.00094 0.00007 -0.00004 0.00003 1.20821 D4 -3.11955 -0.00012 0.00031 -0.00010 0.00021 -3.11934 D5 0.48945 0.00079 -0.00026 -0.00029 -0.00054 0.48891 D6 -1.65943 -0.00111 -0.00018 -0.00016 -0.00034 -1.65976 D7 2.92612 -0.00078 0.00001 0.00017 0.00018 2.92630 D8 0.25195 -0.00006 -0.00056 -0.00001 -0.00057 0.25137 D9 -1.20818 0.00086 -0.00007 0.00004 -0.00003 -1.20821 D10 -0.48945 -0.00061 0.00026 0.00029 0.00054 -0.48891 D11 3.11955 0.00010 -0.00031 0.00010 -0.00021 3.11934 D12 1.65943 0.00103 0.00018 0.00016 0.00034 1.65976 D13 -1.80563 -0.00046 0.00016 0.00013 0.00029 -1.80534 D14 1.78092 0.00040 -0.00040 -0.00005 -0.00045 1.78047 D15 2.01880 0.00009 -0.00051 0.00014 -0.00038 2.01843 D16 -2.16533 0.00024 -0.00045 0.00021 -0.00024 -2.16557 D17 2.01880 0.00009 -0.00051 0.00014 -0.00038 2.01843 D18 -2.16533 0.00024 -0.00045 0.00021 -0.00024 -2.16557 D19 1.80563 0.00026 -0.00016 -0.00013 -0.00029 1.80534 D20 -1.78092 -0.00037 0.00040 0.00005 0.00045 -1.78047 D21 -0.06068 -0.00001 -0.00034 0.00013 -0.00022 -0.06091 D22 -2.01880 0.00014 0.00051 -0.00014 0.00038 -2.01843 D23 0.14250 -0.00007 0.00083 -0.00030 0.00053 0.14303 D24 2.16533 -0.00008 0.00045 -0.00021 0.00024 2.16557 D25 -2.01880 0.00014 0.00051 -0.00014 0.00038 -2.01843 D26 0.14250 -0.00007 0.00083 -0.00030 0.00053 0.14303 D27 2.16533 -0.00008 0.00045 -0.00021 0.00024 2.16557 D28 1.20818 -0.00094 0.00007 -0.00004 0.00003 1.20821 D29 -0.25195 0.00004 0.00056 0.00001 0.00057 -0.25137 D30 -2.92612 0.00095 -0.00001 -0.00017 -0.00018 -2.92630 D31 -1.65943 -0.00111 -0.00018 -0.00016 -0.00034 -1.65976 D32 -3.11955 -0.00012 0.00031 -0.00010 0.00021 -3.11934 D33 0.48945 0.00079 -0.00026 -0.00029 -0.00054 0.48891 D34 -1.20818 0.00086 -0.00007 0.00004 -0.00003 -1.20821 D35 2.92612 -0.00078 0.00001 0.00017 0.00018 2.92630 D36 0.25195 -0.00006 -0.00056 -0.00001 -0.00057 0.25137 D37 1.65943 0.00103 0.00018 0.00016 0.00034 1.65976 D38 -0.48945 -0.00061 0.00026 0.00029 0.00054 -0.48891 D39 3.11955 0.00010 -0.00031 0.00010 -0.00021 3.11934 D40 -1.80563 -0.00046 0.00016 0.00013 0.00029 -1.80534 D41 1.78092 0.00040 -0.00040 -0.00005 -0.00045 1.78047 D42 -0.06068 -0.00001 -0.00034 0.00013 -0.00022 -0.06091 D43 1.80563 0.00026 -0.00016 -0.00013 -0.00029 1.80534 D44 -1.78092 -0.00037 0.00040 0.00005 0.00045 -1.78047 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.352039D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.073 -DE/DX = -0.0001 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0064 ! ! R7 R(3,13) 2.5128 -DE/DX = -0.0025 ! ! R8 R(5,11) 2.5128 -DE/DX = -0.0025 ! ! R9 R(5,13) 3.1738 -DE/DX = 0.0005 ! ! R10 R(6,7) 1.073 -DE/DX = 0.0001 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2 -DE/DX = -0.0059 ! ! R13 R(6,15) 2.5128 -DE/DX = -0.0025 ! ! R14 R(7,14) 2.5128 -DE/DX = -0.0025 ! ! R15 R(9,10) 1.076 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3813 -DE/DX = 0.0001 ! ! R17 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R19 R(11,13) 1.073 -DE/DX = -0.0001 ! ! R20 R(14,15) 1.073 -DE/DX = 0.0001 ! ! R21 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1064 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.1064 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 121.958 -DE/DX = 0.0002 ! ! A4 A(1,3,4) 120.0298 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7561 -DE/DX = -0.0004 ! ! A6 A(1,3,13) 88.9294 -DE/DX = -0.0007 ! ! A7 A(4,3,5) 114.9996 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.0521 -DE/DX = -0.0005 ! ! A9 A(3,5,11) 60.8646 -DE/DX = -0.0021 ! ! A10 A(1,6,7) 119.7561 -DE/DX = -0.0004 ! ! A11 A(1,6,8) 120.0298 -DE/DX = 0.0001 ! ! A12 A(1,6,15) 88.9294 -DE/DX = -0.0006 ! ! A13 A(7,6,8) 114.9996 -DE/DX = 0.0 ! ! A14 A(7,6,15) 118.9184 -DE/DX = 0.0018 ! ! A15 A(8,6,15) 85.0521 -DE/DX = -0.0005 ! ! A16 A(6,7,14) 60.8646 -DE/DX = -0.0018 ! ! A17 A(10,9,11) 118.1064 -DE/DX = -0.0001 ! ! A18 A(10,9,14) 118.1064 -DE/DX = -0.0001 ! ! A19 A(11,9,14) 121.958 -DE/DX = 0.0002 ! ! A20 A(5,11,9) 88.9294 -DE/DX = -0.0007 ! ! A21 A(5,11,12) 85.0521 -DE/DX = -0.0005 ! ! A22 A(9,11,12) 120.0298 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.7561 -DE/DX = -0.0004 ! ! A24 A(12,11,13) 114.9996 -DE/DX = 0.0 ! ! A25 A(3,13,11) 60.8646 -DE/DX = -0.0021 ! ! A26 A(7,14,9) 88.9294 -DE/DX = -0.0006 ! ! A27 A(7,14,15) 118.9184 -DE/DX = 0.0018 ! ! A28 A(7,14,16) 85.0521 -DE/DX = -0.0005 ! ! A29 A(9,14,15) 119.7561 -DE/DX = -0.0004 ! ! A30 A(9,14,16) 120.0298 -DE/DX = 0.0001 ! ! A31 A(15,14,16) 114.9996 -DE/DX = 0.0 ! ! A32 A(6,15,14) 60.8646 -DE/DX = -0.0018 ! ! D1 D(2,1,3,4) -14.4355 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.6545 -DE/DX = 0.001 ! ! D3 D(2,1,3,13) 69.2237 -DE/DX = -0.0009 ! ! D4 D(6,1,3,4) -178.7373 -DE/DX = -0.0001 ! ! D5 D(6,1,3,5) 28.0437 -DE/DX = 0.0008 ! ! D6 D(6,1,3,13) -95.0781 -DE/DX = -0.0011 ! ! D7 D(2,1,6,7) 167.6545 -DE/DX = -0.0008 ! ! D8 D(2,1,6,8) 14.4355 -DE/DX = -0.0001 ! ! D9 D(2,1,6,15) -69.2237 -DE/DX = 0.0009 ! ! D10 D(3,1,6,7) -28.0437 -DE/DX = -0.0006 ! ! D11 D(3,1,6,8) 178.7373 -DE/DX = 0.0001 ! ! D12 D(3,1,6,15) 95.0781 -DE/DX = 0.001 ! ! D13 D(1,3,5,11) -103.4552 -DE/DX = -0.0005 ! ! D14 D(4,3,5,11) 102.0392 -DE/DX = 0.0004 ! ! D15 D(1,3,13,11) 115.6688 -DE/DX = 0.0001 ! ! D16 D(4,3,13,11) -124.0643 -DE/DX = 0.0002 ! ! D17 D(3,5,11,9) 115.6688 -DE/DX = 0.0001 ! ! D18 D(3,5,11,12) -124.0643 -DE/DX = 0.0002 ! ! D19 D(1,6,7,14) 103.4552 -DE/DX = 0.0003 ! ! D20 D(8,6,7,14) -102.0392 -DE/DX = -0.0004 ! ! D21 D(15,6,7,14) -3.4769 -DE/DX = 0.0 ! ! D22 D(1,6,15,14) -115.6688 -DE/DX = 0.0001 ! ! D23 D(7,6,15,14) 8.1649 -DE/DX = -0.0001 ! ! D24 D(8,6,15,14) 124.0643 -DE/DX = -0.0001 ! ! D25 D(6,7,14,9) -115.6688 -DE/DX = 0.0001 ! ! D26 D(6,7,14,15) 8.1649 -DE/DX = -0.0001 ! ! D27 D(6,7,14,16) 124.0643 -DE/DX = -0.0001 ! ! D28 D(10,9,11,5) 69.2237 -DE/DX = -0.0009 ! ! D29 D(10,9,11,12) -14.4355 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) -167.6545 -DE/DX = 0.001 ! ! D31 D(14,9,11,5) -95.0781 -DE/DX = -0.0011 ! ! D32 D(14,9,11,12) -178.7373 -DE/DX = -0.0001 ! ! D33 D(14,9,11,13) 28.0437 -DE/DX = 0.0008 ! ! D34 D(10,9,14,7) -69.2237 -DE/DX = 0.0009 ! ! D35 D(10,9,14,15) 167.6545 -DE/DX = -0.0008 ! ! D36 D(10,9,14,16) 14.4355 -DE/DX = -0.0001 ! ! D37 D(11,9,14,7) 95.0781 -DE/DX = 0.001 ! ! D38 D(11,9,14,15) -28.0437 -DE/DX = -0.0006 ! ! D39 D(11,9,14,16) 178.7373 -DE/DX = 0.0001 ! ! D40 D(9,11,13,3) -103.4552 -DE/DX = -0.0005 ! ! D41 D(12,11,13,3) 102.0392 -DE/DX = 0.0004 ! ! D42 D(7,14,15,6) -3.4769 -DE/DX = 0.0 ! ! D43 D(9,14,15,6) 103.4552 -DE/DX = 0.0003 ! ! D44 D(16,14,15,6) -102.0392 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157658 1.464082 0.000000 2 1 0 -0.692219 2.124041 0.000000 3 6 0 0.573551 0.938636 1.207884 4 1 0 0.214734 1.358948 2.129070 5 1 0 1.523492 0.444141 1.274710 6 6 0 0.573551 0.938636 -1.207884 7 1 0 1.523492 0.444141 -1.274710 8 1 0 0.214734 1.358948 -2.129070 9 6 0 -0.157658 -1.464082 0.000000 10 1 0 0.692219 -2.124041 0.000000 11 6 0 -0.573551 -0.938636 1.207884 12 1 0 -0.214734 -1.358948 2.129070 13 1 0 -1.523492 -0.444141 1.274710 14 6 0 -0.573551 -0.938636 -1.207884 15 1 0 -1.523492 -0.444141 -1.274710 16 1 0 -0.214734 -1.358948 -2.129070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076028 0.000000 3 C 1.381320 2.113373 0.000000 4 H 2.132428 2.437390 1.074242 0.000000 5 H 2.128536 3.058811 1.073023 1.810980 0.000000 6 C 1.381320 2.113373 2.415769 3.382407 2.703736 7 H 2.128536 3.058811 2.703736 3.759712 2.549420 8 H 2.132428 2.437390 3.382407 4.258140 3.759712 9 C 2.945092 3.627724 2.786881 3.555434 2.844726 10 H 3.627724 4.467982 3.294397 4.110005 2.985206 11 C 2.786881 3.294397 2.199999 2.597858 2.512793 12 H 3.555434 4.110005 2.597858 2.751618 2.646221 13 H 2.844726 2.985206 2.512793 2.646221 3.173823 14 C 2.786881 3.294397 3.267405 4.127414 3.531704 15 H 2.844726 2.985206 3.531704 4.225905 4.070958 16 H 3.555434 4.110005 4.127414 5.069828 4.225905 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.074242 1.810980 0.000000 9 C 2.786881 2.844726 3.555434 0.000000 10 H 3.294397 2.985206 4.110005 1.076028 0.000000 11 C 3.267405 3.531704 4.127414 1.381320 2.113373 12 H 4.127414 4.225905 5.069828 2.132428 2.437390 13 H 3.531704 4.070958 4.225905 2.128536 3.058811 14 C 2.199999 2.512793 2.597858 1.381320 2.113373 15 H 2.512793 3.173823 2.646221 2.128536 3.058811 16 H 2.597858 2.646221 2.751618 2.132428 2.437390 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073023 1.810980 0.000000 14 C 2.415769 3.382407 2.703736 0.000000 15 H 2.703736 3.759712 2.549420 1.073023 0.000000 16 H 3.382407 4.258140 3.759712 1.074242 1.810980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275428 1.446558 0.000000 2 1 0 -1.280630 1.830492 0.000000 3 6 0 0.275428 1.064959 1.207884 4 1 0 -0.190216 1.362596 2.129070 5 1 0 1.328185 0.868454 1.274710 6 6 0 0.275428 1.064959 -1.207884 7 1 0 1.328185 0.868454 -1.274710 8 1 0 -0.190216 1.362596 -2.129070 9 6 0 0.275428 -1.446558 0.000000 10 1 0 1.280630 -1.830492 0.000000 11 6 0 -0.275428 -1.064959 1.207884 12 1 0 0.190216 -1.362596 2.129070 13 1 0 -1.328185 -0.868454 1.274710 14 6 0 -0.275428 -1.064959 -1.207884 15 1 0 -1.328185 -0.868454 -1.274710 16 1 0 0.190216 -1.362596 -2.129070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623565 3.6631353 2.3299811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15289 -1.08957 -1.03948 -0.94002 -0.87944 Alpha occ. eigenvalues -- -0.75808 -0.74718 -0.65314 -0.63692 -0.60328 Alpha occ. eigenvalues -- -0.57880 -0.52958 -0.51242 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30060 Alpha virt. eigenvalues -- 0.15809 0.16887 0.28181 0.28805 0.31318 Alpha virt. eigenvalues -- 0.31971 0.32716 0.32978 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41745 0.53945 0.53999 Alpha virt. eigenvalues -- 0.58231 0.58625 0.87535 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93206 0.98211 0.99651 1.06218 1.07158 Alpha virt. eigenvalues -- 1.07228 1.08357 1.11646 1.13234 1.18318 Alpha virt. eigenvalues -- 1.24303 1.30013 1.30324 1.31628 1.33875 Alpha virt. eigenvalues -- 1.34734 1.38109 1.40385 1.41080 1.43296 Alpha virt. eigenvalues -- 1.46185 1.51046 1.60781 1.64810 1.65594 Alpha virt. eigenvalues -- 1.75790 1.86361 1.97240 2.23378 2.26196 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272821 0.405882 0.441252 -0.046115 -0.051680 0.441252 2 H 0.405882 0.464218 -0.040893 -0.002140 0.002195 -0.040893 3 C 0.441252 -0.040893 5.304110 0.389706 0.397099 -0.106077 4 H -0.046115 -0.002140 0.389706 0.470971 -0.023620 0.003067 5 H -0.051680 0.002195 0.397099 -0.023620 0.469765 0.000583 6 C 0.441252 -0.040893 -0.106077 0.003067 0.000583 5.304110 7 H -0.051680 0.002195 0.000583 -0.000016 0.001815 0.397099 8 H -0.046115 -0.002140 0.003067 -0.000058 -0.000016 0.389706 9 C -0.038396 0.000025 -0.036271 0.000511 -0.003745 -0.036271 10 H 0.000025 0.000003 0.000131 -0.000007 0.000265 0.000131 11 C -0.036271 0.000131 0.096441 -0.006574 -0.011856 -0.016854 12 H 0.000511 -0.000007 -0.006574 -0.000046 -0.000245 0.000124 13 H -0.003745 0.000265 -0.011856 -0.000245 0.000523 0.000322 14 C -0.036271 0.000131 -0.016854 0.000124 0.000322 0.096441 15 H -0.003745 0.000265 0.000322 -0.000005 0.000002 -0.011856 16 H 0.000511 -0.000007 0.000124 0.000000 -0.000005 -0.006574 7 8 9 10 11 12 1 C -0.051680 -0.046115 -0.038396 0.000025 -0.036271 0.000511 2 H 0.002195 -0.002140 0.000025 0.000003 0.000131 -0.000007 3 C 0.000583 0.003067 -0.036271 0.000131 0.096441 -0.006574 4 H -0.000016 -0.000058 0.000511 -0.000007 -0.006574 -0.000046 5 H 0.001815 -0.000016 -0.003745 0.000265 -0.011856 -0.000245 6 C 0.397099 0.389706 -0.036271 0.000131 -0.016854 0.000124 7 H 0.469765 -0.023620 -0.003745 0.000265 0.000322 -0.000005 8 H -0.023620 0.470971 0.000511 -0.000007 0.000124 0.000000 9 C -0.003745 0.000511 5.272821 0.405882 0.441252 -0.046115 10 H 0.000265 -0.000007 0.405882 0.464218 -0.040893 -0.002140 11 C 0.000322 0.000124 0.441252 -0.040893 5.304110 0.389706 12 H -0.000005 0.000000 -0.046115 -0.002140 0.389706 0.470971 13 H 0.000002 -0.000005 -0.051680 0.002195 0.397099 -0.023620 14 C -0.011856 -0.006574 0.441252 -0.040893 -0.106077 0.003067 15 H 0.000523 -0.000245 -0.051680 0.002195 0.000583 -0.000016 16 H -0.000245 -0.000046 -0.046115 -0.002140 0.003067 -0.000058 13 14 15 16 1 C -0.003745 -0.036271 -0.003745 0.000511 2 H 0.000265 0.000131 0.000265 -0.000007 3 C -0.011856 -0.016854 0.000322 0.000124 4 H -0.000245 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096441 -0.011856 -0.006574 7 H 0.000002 -0.011856 0.000523 -0.000245 8 H -0.000005 -0.006574 -0.000245 -0.000046 9 C -0.051680 0.441252 -0.051680 -0.046115 10 H 0.002195 -0.040893 0.002195 -0.002140 11 C 0.397099 -0.106077 0.000583 0.003067 12 H -0.023620 0.003067 -0.000016 -0.000058 13 H 0.469765 0.000583 0.001815 -0.000016 14 C 0.000583 5.304110 0.397099 0.389706 15 H 0.001815 0.397099 0.469765 -0.023620 16 H -0.000016 0.389706 -0.023620 0.470971 Mulliken charges: 1 1 C -0.248237 2 H 0.210769 3 C -0.414311 4 H 0.214448 5 H 0.218597 6 C -0.414311 7 H 0.218597 8 H 0.214448 9 C -0.248237 10 H 0.210769 11 C -0.414311 12 H 0.214448 13 H 0.218597 14 C -0.414311 15 H 0.218597 16 H 0.214448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037469 3 C 0.018734 6 C 0.018734 9 C -0.037469 11 C 0.018734 14 C 0.018734 Electronic spatial extent (au): = 594.6785 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= -36.6901 YY= -43.8904 ZZ= -35.6251 XY= -2.0543 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0451 YY= -5.1552 ZZ= 3.1101 XY= -2.0543 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4311 YYYY= -440.6922 ZZZZ= -307.7314 XXXY= -5.6472 XXXZ= 0.0000 YYYX= -17.7433 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2320 XXZZ= -68.9494 YYZZ= -116.2143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0959 N-N= 2.277164773267D+02 E-N=-9.937052957162D+02 KE= 2.311151712898D+02 Symmetry AG KE= 7.469755349565D+01 Symmetry BG KE= 3.950936275745D+01 Symmetry AU KE= 4.126243113991D+01 Symmetry BU KE= 7.564582389680D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|HW2413|24-Nov-2015 |0||# opt=(modredundant,modredundant) hf/3-21g geom=connectivity||Titl e Card Required||0,1|C,0.1576582065,1.4640819583,0.|H,-0.6922189576,2. 1240406432,0.|C,0.5735514315,0.9386359875,1.2078843446|H,0.2147339857, 1.3589479858,2.1290698427|H,1.5234916878,0.4441406581,1.274710142|C,0. 5735514315,0.9386359875,-1.2078843446|H,1.5234916878,0.4441406581,-1.2 74710142|H,0.2147339857,1.3589479858,-2.1290698427|C,-0.1576582065,-1. 4640819583,0.|H,0.6922189576,-2.1240406432,0.|C,-0.5735514315,-0.93863 59875,1.2078843446|H,-0.2147339857,-1.3589479858,2.1290698427|H,-1.523 4916878,-0.4441406581,1.274710142|C,-0.5735514315,-0.9386359875,-1.207 8843446|H,-1.5234916878,-0.4441406581,-1.274710142|H,-0.2147339857,-1. 3589479858,-2.1290698427||Version=EM64W-G09RevD.01|State=1-AG|HF=-231. 6151852|RMSD=7.060e-009|RMSF=3.243e-003|Dipole=0.,0.,0.|Quadrupole=0.2 158826,-2.5281821,2.3122995,-2.7594674,0.,0.|PG=C02H [SGH(C2H2),X(C4H8 )]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:37:44 2015.