Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6172. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06927 1.20654 0.17829 C -1.38967 0. -0.41377 C -1.06927 -1.20654 0.17829 C 1.06927 -1.20654 0.17829 C 1.38967 0. -0.41377 C 1.06927 1.20654 0.17829 H -1.27568 2.12402 -0.34038 H -1.56705 0. -1.47538 H 1.56705 0. -1.47538 H 1.09568 1.28128 1.2496 H 1.27568 2.12402 -0.34038 H -1.09568 1.28128 1.2496 H -1.27568 -2.12402 -0.34038 H -1.09568 -1.28128 1.2496 H 1.09568 -1.28128 1.2496 H 1.27568 -2.12402 -0.34038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 estimate D2E/DX2 ! ! R2 R(1,6) 2.1385 estimate D2E/DX2 ! ! R3 R(1,7) 1.074 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3816 estimate D2E/DX2 ! ! R6 R(2,8) 1.0763 estimate D2E/DX2 ! ! R7 R(3,4) 2.1385 estimate D2E/DX2 ! ! R8 R(3,13) 1.074 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3816 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 estimate D2E/DX2 ! ! R12 R(4,16) 1.074 estimate D2E/DX2 ! ! R13 R(5,6) 1.3816 estimate D2E/DX2 ! ! R14 R(5,9) 1.0763 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.4086 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6373 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8425 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0809 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.4088 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6751 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6817 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4435 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4435 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.4086 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6373 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8425 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0809 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.4088 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6751 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.4086 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.4088 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0809 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8425 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6373 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6751 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6817 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4435 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4435 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.4086 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.4088 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0809 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8425 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6373 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6751 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7058 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8479 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9874 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.4336 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.5092 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.937 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1281 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3822 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3822 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4897 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1281 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4897 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7058 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -175.9874 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.5092 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8479 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.4336 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1281 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3822 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3822 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4897 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1281 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.4897 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7058 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8479 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.5092 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 175.9874 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.4336 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7058 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.5092 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.9874 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8479 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.937 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.4336 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069275 1.206540 0.178287 2 6 0 -1.389666 0.000000 -0.413765 3 6 0 -1.069275 -1.206540 0.178287 4 6 0 1.069275 -1.206540 0.178287 5 6 0 1.389666 0.000000 -0.413765 6 6 0 1.069275 1.206540 0.178287 7 1 0 -1.275685 2.124019 -0.340384 8 1 0 -1.567053 0.000000 -1.475380 9 1 0 1.567053 0.000000 -1.475380 10 1 0 1.095685 1.281280 1.249596 11 1 0 1.275685 2.124019 -0.340384 12 1 0 -1.095685 1.281280 1.249596 13 1 0 -1.275685 -2.124019 -0.340384 14 1 0 -1.095685 -1.281280 1.249596 15 1 0 1.095685 -1.281280 1.249596 16 1 0 1.275685 -2.124019 -0.340384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381635 0.000000 3 C 2.413080 1.381635 0.000000 4 C 3.224337 2.802259 2.138549 0.000000 5 C 2.802259 2.779333 2.802259 1.381635 0.000000 6 C 2.138549 2.802259 3.224337 2.413080 1.381635 7 H 1.073961 2.128340 3.377017 4.106151 3.408949 8 H 2.106689 1.076332 2.106689 3.337750 3.141531 9 H 3.337750 3.141531 3.337750 2.106689 1.076332 10 H 2.416679 3.253524 3.467564 2.708809 2.120112 11 H 2.570918 3.408949 4.106151 3.377017 2.128340 12 H 1.074237 2.120112 2.708809 3.467564 3.253524 13 H 3.377017 2.128340 1.073961 2.570918 3.408949 14 H 2.708809 2.120112 1.074237 2.416679 3.253524 15 H 3.467564 3.253524 2.416679 1.074237 2.120112 16 H 4.106151 3.408949 2.570918 1.073961 2.128340 6 7 8 9 10 6 C 0.000000 7 H 2.570918 0.000000 8 H 3.337750 2.425813 0.000000 9 H 2.106689 3.725698 3.134106 0.000000 10 H 1.074237 2.976850 4.019620 3.047845 0.000000 11 H 1.073961 2.551369 3.725698 2.425813 1.808492 12 H 2.416679 1.808492 3.047845 4.019620 2.191370 13 H 4.106151 4.248037 2.425813 3.725698 4.443814 14 H 3.467564 3.762512 3.047845 4.019620 3.371767 15 H 2.708809 4.443814 4.019620 3.047845 2.562560 16 H 3.377017 4.955331 3.725698 2.425813 3.762512 11 12 13 14 15 11 H 0.000000 12 H 2.976850 0.000000 13 H 4.955331 3.762512 0.000000 14 H 4.443814 2.562560 1.808492 0.000000 15 H 3.762512 3.371767 2.976850 2.191370 0.000000 16 H 4.248037 4.443814 2.551369 2.976850 1.808492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206540 1.069275 0.178292 2 6 0 0.000000 1.389666 -0.413761 3 6 0 -1.206540 1.069275 0.178292 4 6 0 -1.206540 -1.069275 0.178292 5 6 0 0.000000 -1.389666 -0.413761 6 6 0 1.206540 -1.069275 0.178292 7 1 0 2.124019 1.275685 -0.340379 8 1 0 0.000000 1.567053 -1.475376 9 1 0 0.000000 -1.567053 -1.475376 10 1 0 1.281280 -1.095685 1.249600 11 1 0 2.124019 -1.275685 -0.340379 12 1 0 1.281280 1.095685 1.249600 13 1 0 -2.124019 1.275685 -0.340379 14 1 0 -1.281280 1.095685 1.249600 15 1 0 -1.281280 -1.095685 1.249600 16 1 0 -2.124019 -1.275685 -0.340379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342150 3.7614614 2.3809514 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8504679788 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540470171 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17908 -10.17907 -10.17907 -10.17907 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75951 -0.69107 -0.63889 Alpha occ. eigenvalues -- -0.56789 -0.52631 -0.48259 -0.45108 -0.43957 Alpha occ. eigenvalues -- -0.39934 -0.38166 -0.37383 -0.35299 -0.34428 Alpha occ. eigenvalues -- -0.33455 -0.23484 -0.20676 Alpha virt. eigenvalues -- 0.00079 0.02249 0.09749 0.11805 0.13192 Alpha virt. eigenvalues -- 0.14521 0.14706 0.17894 0.18947 0.19809 Alpha virt. eigenvalues -- 0.20299 0.23940 0.24202 0.26932 0.33050 Alpha virt. eigenvalues -- 0.36955 0.41459 0.48185 0.50545 0.54236 Alpha virt. eigenvalues -- 0.55711 0.55989 0.57930 0.61235 0.62070 Alpha virt. eigenvalues -- 0.64033 0.64993 0.67846 0.72220 0.74181 Alpha virt. eigenvalues -- 0.78722 0.80555 0.84652 0.86282 0.88306 Alpha virt. eigenvalues -- 0.88552 0.89221 0.90465 0.91758 0.93633 Alpha virt. eigenvalues -- 0.95234 0.96986 0.99361 1.02517 1.13215 Alpha virt. eigenvalues -- 1.15366 1.22115 1.24550 1.29273 1.42455 Alpha virt. eigenvalues -- 1.52173 1.55568 1.56363 1.63405 1.66414 Alpha virt. eigenvalues -- 1.73461 1.77584 1.82386 1.86809 1.91894 Alpha virt. eigenvalues -- 1.97168 2.03288 2.05832 2.07561 2.10159 Alpha virt. eigenvalues -- 2.10216 2.17935 2.19733 2.27016 2.27198 Alpha virt. eigenvalues -- 2.32448 2.33668 2.38835 2.52087 2.53094 Alpha virt. eigenvalues -- 2.59524 2.61013 2.77396 2.82964 2.87240 Alpha virt. eigenvalues -- 2.92529 4.14215 4.27734 4.31842 4.40373 Alpha virt. eigenvalues -- 4.43177 4.54722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096650 0.575835 -0.041914 -0.025153 -0.029165 0.108938 2 C 0.575835 4.718530 0.575835 -0.029165 -0.050218 -0.029165 3 C -0.041914 0.575835 5.096650 0.108938 -0.029165 -0.025153 4 C -0.025153 -0.029165 0.108938 5.096650 0.575835 -0.041914 5 C -0.029165 -0.050218 -0.029165 0.575835 4.718530 0.575835 6 C 0.108938 -0.029165 -0.025153 -0.041914 0.575835 5.096650 7 H 0.366583 -0.025935 0.005718 0.000257 0.000410 -0.008893 8 H -0.056219 0.380627 -0.056219 0.000436 -0.001407 0.000436 9 H 0.000436 -0.001407 0.000436 -0.056219 0.380627 -0.056219 10 H -0.014753 -0.001682 0.001412 -0.009724 -0.035275 0.372699 11 H -0.008893 0.000410 0.000257 0.005718 -0.025935 0.366583 12 H 0.372699 -0.035275 -0.009724 0.001412 -0.001682 -0.014753 13 H 0.005718 -0.025935 0.366583 -0.008893 0.000410 0.000257 14 H -0.009724 -0.035275 0.372699 -0.014753 -0.001682 0.001412 15 H 0.001412 -0.001682 -0.014753 0.372699 -0.035275 -0.009724 16 H 0.000257 0.000410 -0.008893 0.366583 -0.025935 0.005718 7 8 9 10 11 12 1 C 0.366583 -0.056219 0.000436 -0.014753 -0.008893 0.372699 2 C -0.025935 0.380627 -0.001407 -0.001682 0.000410 -0.035275 3 C 0.005718 -0.056219 0.000436 0.001412 0.000257 -0.009724 4 C 0.000257 0.000436 -0.056219 -0.009724 0.005718 0.001412 5 C 0.000410 -0.001407 0.380627 -0.035275 -0.025935 -0.001682 6 C -0.008893 0.000436 -0.056219 0.372699 0.366583 -0.014753 7 H 0.567298 -0.007526 0.000077 0.001120 -0.002178 -0.042040 8 H -0.007526 0.619693 -0.000459 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000459 0.619693 0.006186 -0.007526 -0.000072 10 H 0.001120 -0.000072 0.006186 0.574914 -0.042040 -0.005166 11 H -0.002178 0.000077 -0.007526 -0.042040 0.567298 0.001120 12 H -0.042040 0.006186 -0.000072 -0.005166 0.001120 0.574914 13 H -0.000240 -0.007526 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000227 -0.000011 0.005320 15 H -0.000011 -0.000072 0.006186 0.005320 -0.000054 -0.000227 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009724 0.001412 0.000257 2 C -0.025935 -0.035275 -0.001682 0.000410 3 C 0.366583 0.372699 -0.014753 -0.008893 4 C -0.008893 -0.014753 0.372699 0.366583 5 C 0.000410 -0.001682 -0.035275 -0.025935 6 C 0.000257 0.001412 -0.009724 0.005718 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007526 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007526 10 H -0.000011 -0.000227 0.005320 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005320 -0.000227 -0.000011 13 H 0.567298 -0.042040 0.001120 -0.002178 14 H -0.042040 0.574914 -0.005166 0.001120 15 H 0.001120 -0.005166 0.574914 -0.042040 16 H -0.002178 0.001120 -0.042040 0.567298 Mulliken charges: 1 1 C -0.342706 2 C -0.015905 3 C -0.342706 4 C -0.342706 5 C -0.015905 6 C -0.342706 7 H 0.145415 8 H 0.115782 9 H 0.115782 10 H 0.147353 11 H 0.145415 12 H 0.147353 13 H 0.145415 14 H 0.147353 15 H 0.147353 16 H 0.145415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049938 2 C 0.099877 3 C -0.049938 4 C -0.049938 5 C 0.099877 6 C -0.049938 Electronic spatial extent (au): = 585.4096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0573 Tot= 0.0573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5333 YY= -42.6523 ZZ= -35.4756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3537 YY= -4.7652 ZZ= 2.4115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1677 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5942 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0355 YYYY= -413.1137 ZZZZ= -93.7737 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8390 XXZZ= -68.7305 YYZZ= -75.4945 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288504679788D+02 E-N=-1.000120039174D+03 KE= 2.325245922445D+02 Symmetry A1 KE= 7.476229007252D+01 Symmetry A2 KE= 3.991004183443D+01 Symmetry B1 KE= 4.140448079648D+01 Symmetry B2 KE= 7.644777954103D+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 0.002379077 0.001969324 -0.001192746 2 6 -0.009493185 0.000000000 0.002335052 3 6 0.002379077 -0.001969324 -0.001192746 4 6 -0.002379077 -0.001969324 -0.001192746 5 6 0.009493185 0.000000000 0.002335052 6 6 -0.002379077 0.001969324 -0.001192746 7 1 -0.002876910 0.008232536 -0.003800060 8 1 -0.001044426 0.000000000 -0.010256931 9 1 0.001044426 0.000000000 -0.010256931 10 1 0.000756169 0.001042364 0.008953745 11 1 0.002876910 0.008232536 -0.003800060 12 1 -0.000756169 0.001042364 0.008953745 13 1 -0.002876910 -0.008232536 -0.003800060 14 1 -0.000756169 -0.001042364 0.008953745 15 1 0.000756169 -0.001042364 0.008953745 16 1 0.002876910 -0.008232536 -0.003800060 ------------------------------------------------------------------- Cartesian Forces: Max 0.010256931 RMS 0.004866679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012738363 RMS 0.004334282 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01523 0.02411 0.02453 0.03763 Eigenvalues --- 0.04413 0.04585 0.05552 0.05664 0.06235 Eigenvalues --- 0.06397 0.06678 0.06711 0.06905 0.07405 Eigenvalues --- 0.07983 0.08089 0.08283 0.08319 0.08329 Eigenvalues --- 0.08817 0.10023 0.11744 0.14983 0.15002 Eigenvalues --- 0.15968 0.19313 0.22148 0.36441 0.36441 Eigenvalues --- 0.36700 0.36700 0.36700 0.36700 0.36734 Eigenvalues --- 0.36734 0.36734 0.36734 0.43650 0.46358 Eigenvalues --- 0.48294 0.48805 RFO step: Lambda=-5.35738811D-03 EMin= 6.75669971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03053652 RMS(Int)= 0.00012489 Iteration 2 RMS(Cart)= 0.00010038 RMS(Int)= 0.00004988 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004988 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 0.01274 0.00000 0.02582 0.02582 2.63673 R2 4.04127 0.00652 0.00000 0.09000 0.09000 4.13128 R3 2.02949 0.00942 0.00000 0.02528 0.02528 2.05477 R4 2.03001 0.00902 0.00000 0.02423 0.02423 2.05424 R5 2.61091 0.01274 0.00000 0.02582 0.02582 2.63673 R6 2.03397 0.01029 0.00000 0.02782 0.02782 2.06180 R7 4.04127 0.00652 0.00000 0.09000 0.09000 4.13128 R8 2.02949 0.00942 0.00000 0.02528 0.02528 2.05477 R9 2.03001 0.00902 0.00000 0.02423 0.02423 2.05424 R10 2.61091 0.01274 0.00000 0.02582 0.02582 2.63673 R11 2.03001 0.00902 0.00000 0.02423 0.02423 2.05424 R12 2.02949 0.00942 0.00000 0.02528 0.02528 2.05477 R13 2.61091 0.01274 0.00000 0.02582 0.02582 2.63673 R14 2.03397 0.01029 0.00000 0.02782 0.02782 2.06180 R15 2.03001 0.00902 0.00000 0.02423 0.02423 2.05424 R16 2.02949 0.00942 0.00000 0.02528 0.02528 2.05477 A1 1.80482 0.00059 0.00000 0.01115 0.01106 1.81588 A2 2.08806 -0.00014 0.00000 0.00034 0.00020 2.08826 A3 2.07419 -0.00009 0.00000 -0.00371 -0.00374 2.07045 A4 1.76419 0.00090 0.00000 0.00981 0.00980 1.77399 A5 1.59538 -0.00047 0.00000 -0.00196 -0.00192 1.59346 A6 2.00146 -0.00032 0.00000 -0.00696 -0.00700 1.99446 A7 2.12375 0.00030 0.00000 0.00256 0.00244 2.12619 A8 2.04978 -0.00031 0.00000 -0.00517 -0.00524 2.04454 A9 2.04978 -0.00031 0.00000 -0.00517 -0.00524 2.04454 A10 1.80482 0.00059 0.00000 0.01115 0.01106 1.81588 A11 2.08806 -0.00014 0.00000 0.00034 0.00020 2.08826 A12 2.07419 -0.00009 0.00000 -0.00371 -0.00374 2.07045 A13 1.76419 0.00090 0.00000 0.00981 0.00980 1.77399 A14 1.59538 -0.00047 0.00000 -0.00196 -0.00192 1.59346 A15 2.00146 -0.00032 0.00000 -0.00696 -0.00700 1.99446 A16 1.80482 0.00059 0.00000 0.01115 0.01106 1.81588 A17 1.59538 -0.00047 0.00000 -0.00196 -0.00192 1.59346 A18 1.76419 0.00090 0.00000 0.00981 0.00980 1.77399 A19 2.07419 -0.00009 0.00000 -0.00371 -0.00374 2.07045 A20 2.08806 -0.00014 0.00000 0.00034 0.00020 2.08826 A21 2.00146 -0.00032 0.00000 -0.00696 -0.00700 1.99446 A22 2.12375 0.00030 0.00000 0.00256 0.00244 2.12619 A23 2.04978 -0.00031 0.00000 -0.00517 -0.00524 2.04454 A24 2.04978 -0.00031 0.00000 -0.00517 -0.00524 2.04454 A25 1.80482 0.00059 0.00000 0.01115 0.01106 1.81588 A26 1.59538 -0.00047 0.00000 -0.00196 -0.00192 1.59346 A27 1.76419 0.00090 0.00000 0.00981 0.00980 1.77399 A28 2.07419 -0.00009 0.00000 -0.00371 -0.00374 2.07045 A29 2.08806 -0.00014 0.00000 0.00034 0.00020 2.08826 A30 2.00146 -0.00032 0.00000 -0.00696 -0.00700 1.99446 D1 1.12933 -0.00141 0.00000 -0.02479 -0.02481 1.10452 D2 -1.63796 -0.00038 0.00000 -0.00027 -0.00029 -1.63824 D3 3.07156 0.00006 0.00000 -0.00456 -0.00459 3.06697 D4 0.30427 0.00109 0.00000 0.01996 0.01994 0.32421 D5 -0.60230 -0.00118 0.00000 -0.02788 -0.02786 -0.63016 D6 2.91360 -0.00015 0.00000 -0.00336 -0.00333 2.91027 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09663 0.00013 0.00000 0.00258 0.00261 -2.09402 D9 2.17088 0.00046 0.00000 0.00898 0.00906 2.17993 D10 -2.17088 -0.00046 0.00000 -0.00898 -0.00906 -2.17993 D11 2.01567 -0.00033 0.00000 -0.00641 -0.00645 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09663 -0.00013 0.00000 -0.00258 -0.00261 2.09402 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01567 0.00033 0.00000 0.00641 0.00645 -2.00923 D16 -1.12933 0.00141 0.00000 0.02479 0.02481 -1.10452 D17 -3.07156 -0.00006 0.00000 0.00456 0.00459 -3.06697 D18 0.60230 0.00118 0.00000 0.02788 0.02786 0.63016 D19 1.63796 0.00038 0.00000 0.00027 0.00029 1.63824 D20 -0.30427 -0.00109 0.00000 -0.01996 -0.01994 -0.32421 D21 -2.91360 0.00015 0.00000 0.00336 0.00333 -2.91027 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09663 -0.00013 0.00000 -0.00258 -0.00261 2.09402 D24 -2.17088 -0.00046 0.00000 -0.00898 -0.00906 -2.17993 D25 2.17088 0.00046 0.00000 0.00898 0.00906 2.17993 D26 -2.01567 0.00033 0.00000 0.00641 0.00645 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09663 0.00013 0.00000 0.00258 0.00261 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 -0.00033 0.00000 -0.00641 -0.00645 2.00923 D31 1.12933 -0.00141 0.00000 -0.02479 -0.02481 1.10452 D32 -1.63796 -0.00038 0.00000 -0.00027 -0.00029 -1.63824 D33 -0.60230 -0.00118 0.00000 -0.02788 -0.02786 -0.63016 D34 2.91360 -0.00015 0.00000 -0.00336 -0.00333 2.91027 D35 3.07156 0.00006 0.00000 -0.00456 -0.00459 3.06697 D36 0.30427 0.00109 0.00000 0.01996 0.01994 0.32421 D37 -1.12933 0.00141 0.00000 0.02479 0.02481 -1.10452 D38 0.60230 0.00118 0.00000 0.02788 0.02786 0.63016 D39 -3.07156 -0.00006 0.00000 0.00456 0.00459 -3.06697 D40 1.63796 0.00038 0.00000 0.00027 0.00029 1.63824 D41 -2.91360 0.00015 0.00000 0.00336 0.00333 -2.91027 D42 -0.30427 -0.00109 0.00000 -0.01996 -0.01994 -0.32421 Item Value Threshold Converged? Maximum Force 0.012738 0.000450 NO RMS Force 0.004334 0.000300 NO Maximum Displacement 0.092308 0.001800 NO RMS Displacement 0.030542 0.001200 NO Predicted change in Energy=-2.771648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093089 1.219300 0.176699 2 6 0 -1.431645 0.000000 -0.411130 3 6 0 -1.093089 -1.219300 0.176699 4 6 0 1.093089 -1.219300 0.176699 5 6 0 1.431645 0.000000 -0.411130 6 6 0 1.093089 1.219300 0.176699 7 1 0 -1.312515 2.147478 -0.345451 8 1 0 -1.615900 0.000000 -1.486516 9 1 0 1.615900 0.000000 -1.486516 10 1 0 1.117727 1.299647 1.260502 11 1 0 1.312515 2.147478 -0.345451 12 1 0 -1.117727 1.299647 1.260502 13 1 0 -1.312515 -2.147478 -0.345451 14 1 0 -1.117727 -1.299647 1.260502 15 1 0 1.117727 -1.299647 1.260502 16 1 0 1.312515 -2.147478 -0.345451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395297 0.000000 3 C 2.438600 1.395297 0.000000 4 C 3.275079 2.864701 2.186178 0.000000 5 C 2.864701 2.863290 2.864701 1.395297 0.000000 6 C 2.186178 2.864701 3.275079 2.438600 1.395297 7 H 1.087338 2.151782 3.414086 4.170703 3.485167 8 H 2.127512 1.091057 2.127512 3.404643 3.231716 9 H 3.404643 3.231716 3.404643 2.127512 1.091057 10 H 2.463492 3.314020 3.522418 2.742322 2.140556 11 H 2.630796 3.485167 4.170703 3.414086 2.151782 12 H 1.087057 2.140556 2.742322 3.522418 3.314020 13 H 3.414086 2.151782 1.087338 2.630796 3.485167 14 H 2.742322 2.140556 1.087057 2.463492 3.314020 15 H 3.522418 3.314020 2.463492 1.087057 2.140556 16 H 4.170703 3.485167 2.630796 1.087338 2.151782 6 7 8 9 10 6 C 0.000000 7 H 2.630796 0.000000 8 H 3.404643 2.450660 0.000000 9 H 2.127512 3.806482 3.231800 0.000000 10 H 1.087057 3.033806 4.087531 3.079507 0.000000 11 H 1.087338 2.625030 3.806482 2.450660 1.826430 12 H 2.463492 1.826430 3.079507 4.087531 2.235454 13 H 4.170703 4.294956 2.450660 3.806482 4.513073 14 H 3.522418 3.807847 3.079507 4.087531 3.428349 15 H 2.742322 4.513073 4.087531 3.079507 2.599293 16 H 3.414086 5.033630 3.806482 2.450660 3.807847 11 12 13 14 15 11 H 0.000000 12 H 3.033806 0.000000 13 H 5.033630 3.807847 0.000000 14 H 4.513073 2.599293 1.826430 0.000000 15 H 3.807847 3.428349 3.033806 2.235454 0.000000 16 H 4.294956 4.513073 2.625030 3.033806 1.826430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219300 1.093089 0.176821 2 6 0 0.000000 1.431645 -0.411008 3 6 0 -1.219300 1.093089 0.176821 4 6 0 -1.219300 -1.093089 0.176821 5 6 0 0.000000 -1.431645 -0.411008 6 6 0 1.219300 -1.093089 0.176821 7 1 0 2.147478 1.312515 -0.345329 8 1 0 0.000000 1.615900 -1.486394 9 1 0 0.000000 -1.615900 -1.486394 10 1 0 1.299647 -1.117727 1.260624 11 1 0 2.147478 -1.312515 -0.345329 12 1 0 1.299647 1.117727 1.260624 13 1 0 -2.147478 1.312515 -0.345329 14 1 0 -1.299647 1.117727 1.260624 15 1 0 -1.299647 -1.117727 1.260624 16 1 0 -2.147478 -1.312515 -0.345329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467546 3.5924770 2.2914629 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4163115119 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543005987 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026962 -0.000374689 -0.000292647 2 6 0.001994159 0.000000000 0.000280252 3 6 -0.001026962 0.000374689 -0.000292647 4 6 0.001026962 0.000374689 -0.000292647 5 6 -0.001994159 0.000000000 0.000280252 6 6 0.001026962 -0.000374689 -0.000292647 7 1 -0.000405458 -0.000171008 0.000127218 8 1 0.000104542 0.000000000 -0.000097677 9 1 -0.000104542 0.000000000 -0.000097677 10 1 -0.000630846 0.000117511 0.000074142 11 1 0.000405458 -0.000171008 0.000127218 12 1 0.000630846 0.000117511 0.000074142 13 1 -0.000405458 0.000171008 0.000127218 14 1 0.000630846 -0.000117511 0.000074142 15 1 -0.000630846 -0.000117511 0.000074142 16 1 0.000405458 0.000171008 0.000127218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994159 RMS 0.000573412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759130 RMS 0.000296629 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.77D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5633D-01 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01507 0.02418 0.02469 0.03892 Eigenvalues --- 0.04417 0.04515 0.05492 0.05590 0.06257 Eigenvalues --- 0.06423 0.06695 0.06962 0.06963 0.07367 Eigenvalues --- 0.07968 0.08086 0.08333 0.08356 0.08370 Eigenvalues --- 0.08867 0.10121 0.11726 0.14872 0.14896 Eigenvalues --- 0.16111 0.19390 0.22139 0.36003 0.36441 Eigenvalues --- 0.36560 0.36700 0.36700 0.36700 0.36734 Eigenvalues --- 0.36734 0.36734 0.36770 0.43881 0.46506 Eigenvalues --- 0.48260 0.49555 RFO step: Lambda=-6.98056796D-05 EMin= 6.64277486D-03 Quartic linear search produced a step of -0.03454. Iteration 1 RMS(Cart)= 0.00351926 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 ClnCor: largest displacement from symmetrization is 1.78D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 -0.00067 -0.00089 -0.00006 -0.00095 2.63578 R2 4.13128 -0.00025 -0.00311 0.00071 -0.00240 4.12888 R3 2.05477 -0.00013 -0.00087 0.00091 0.00003 2.05480 R4 2.05424 0.00007 -0.00084 0.00136 0.00053 2.05477 R5 2.63673 -0.00067 -0.00089 -0.00006 -0.00095 2.63578 R6 2.06180 0.00008 -0.00096 0.00157 0.00061 2.06241 R7 4.13128 -0.00025 -0.00311 0.00071 -0.00240 4.12888 R8 2.05477 -0.00013 -0.00087 0.00091 0.00003 2.05480 R9 2.05424 0.00007 -0.00084 0.00136 0.00053 2.05477 R10 2.63673 -0.00067 -0.00089 -0.00006 -0.00095 2.63578 R11 2.05424 0.00007 -0.00084 0.00136 0.00053 2.05477 R12 2.05477 -0.00013 -0.00087 0.00091 0.00003 2.05480 R13 2.63673 -0.00067 -0.00089 -0.00006 -0.00095 2.63578 R14 2.06180 0.00008 -0.00096 0.00157 0.00061 2.06241 R15 2.05424 0.00007 -0.00084 0.00136 0.00053 2.05477 R16 2.05477 -0.00013 -0.00087 0.00091 0.00003 2.05480 A1 1.81588 -0.00025 -0.00038 -0.00311 -0.00348 1.81240 A2 2.08826 -0.00015 -0.00001 -0.00025 -0.00025 2.08801 A3 2.07045 0.00028 0.00013 0.00220 0.00231 2.07276 A4 1.77399 0.00042 -0.00034 0.00440 0.00406 1.77806 A5 1.59346 -0.00035 0.00007 -0.00442 -0.00435 1.58911 A6 1.99446 -0.00003 0.00024 -0.00028 -0.00003 1.99443 A7 2.12619 0.00076 -0.00008 0.00282 0.00273 2.12892 A8 2.04454 -0.00031 0.00018 -0.00026 -0.00008 2.04446 A9 2.04454 -0.00031 0.00018 -0.00026 -0.00008 2.04446 A10 1.81588 -0.00025 -0.00038 -0.00311 -0.00348 1.81240 A11 2.08826 -0.00015 -0.00001 -0.00025 -0.00025 2.08801 A12 2.07045 0.00028 0.00013 0.00220 0.00231 2.07276 A13 1.77399 0.00042 -0.00034 0.00440 0.00406 1.77806 A14 1.59346 -0.00035 0.00007 -0.00442 -0.00435 1.58911 A15 1.99446 -0.00003 0.00024 -0.00028 -0.00003 1.99443 A16 1.81588 -0.00025 -0.00038 -0.00311 -0.00348 1.81240 A17 1.59346 -0.00035 0.00007 -0.00442 -0.00435 1.58911 A18 1.77399 0.00042 -0.00034 0.00440 0.00406 1.77806 A19 2.07045 0.00028 0.00013 0.00220 0.00231 2.07276 A20 2.08826 -0.00015 -0.00001 -0.00025 -0.00025 2.08801 A21 1.99446 -0.00003 0.00024 -0.00028 -0.00003 1.99443 A22 2.12619 0.00076 -0.00008 0.00282 0.00273 2.12892 A23 2.04454 -0.00031 0.00018 -0.00026 -0.00008 2.04446 A24 2.04454 -0.00031 0.00018 -0.00026 -0.00008 2.04446 A25 1.81588 -0.00025 -0.00038 -0.00311 -0.00348 1.81240 A26 1.59346 -0.00035 0.00007 -0.00442 -0.00435 1.58911 A27 1.77399 0.00042 -0.00034 0.00440 0.00406 1.77806 A28 2.07045 0.00028 0.00013 0.00220 0.00231 2.07276 A29 2.08826 -0.00015 -0.00001 -0.00025 -0.00025 2.08801 A30 1.99446 -0.00003 0.00024 -0.00028 -0.00003 1.99443 D1 1.10452 0.00009 0.00086 0.00498 0.00583 1.11035 D2 -1.63824 -0.00023 0.00001 -0.00140 -0.00140 -1.63964 D3 3.06697 0.00036 0.00016 0.00815 0.00831 3.07528 D4 0.32421 0.00004 -0.00069 0.00177 0.00108 0.32529 D5 -0.63016 0.00056 0.00096 0.01133 0.01230 -0.61786 D6 2.91027 0.00024 0.00012 0.00495 0.00507 2.91534 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09402 -0.00014 -0.00009 -0.00043 -0.00053 -2.09456 D9 2.17993 -0.00008 -0.00031 0.00037 0.00005 2.17999 D10 -2.17993 0.00008 0.00031 -0.00037 -0.00005 -2.17999 D11 2.00923 -0.00006 0.00022 -0.00080 -0.00058 2.00864 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09402 0.00014 0.00009 0.00043 0.00053 2.09456 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00923 0.00006 -0.00022 0.00080 0.00058 -2.00864 D16 -1.10452 -0.00009 -0.00086 -0.00498 -0.00583 -1.11035 D17 -3.06697 -0.00036 -0.00016 -0.00815 -0.00831 -3.07528 D18 0.63016 -0.00056 -0.00096 -0.01133 -0.01230 0.61786 D19 1.63824 0.00023 -0.00001 0.00140 0.00140 1.63964 D20 -0.32421 -0.00004 0.00069 -0.00177 -0.00108 -0.32529 D21 -2.91027 -0.00024 -0.00012 -0.00495 -0.00507 -2.91534 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00014 0.00009 0.00043 0.00053 2.09456 D24 -2.17993 0.00008 0.00031 -0.00037 -0.00005 -2.17999 D25 2.17993 -0.00008 -0.00031 0.00037 0.00005 2.17999 D26 -2.00923 0.00006 -0.00022 0.00080 0.00058 -2.00864 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 -0.00014 -0.00009 -0.00043 -0.00053 -2.09456 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 -0.00006 0.00022 -0.00080 -0.00058 2.00864 D31 1.10452 0.00009 0.00086 0.00498 0.00583 1.11035 D32 -1.63824 -0.00023 0.00001 -0.00140 -0.00140 -1.63964 D33 -0.63016 0.00056 0.00096 0.01133 0.01230 -0.61786 D34 2.91027 0.00024 0.00012 0.00495 0.00507 2.91534 D35 3.06697 0.00036 0.00016 0.00815 0.00831 3.07528 D36 0.32421 0.00004 -0.00069 0.00177 0.00108 0.32529 D37 -1.10452 -0.00009 -0.00086 -0.00498 -0.00583 -1.11035 D38 0.63016 -0.00056 -0.00096 -0.01133 -0.01230 0.61786 D39 -3.06697 -0.00036 -0.00016 -0.00815 -0.00831 -3.07528 D40 1.63824 0.00023 -0.00001 0.00140 0.00140 1.63964 D41 -2.91027 -0.00024 -0.00012 -0.00495 -0.00507 -2.91534 D42 -0.32421 -0.00004 0.00069 -0.00177 -0.00108 -0.32529 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.010864 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.754439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092454 1.219787 0.176628 2 6 0 -1.426173 0.000000 -0.411766 3 6 0 -1.092454 -1.219787 0.176628 4 6 0 1.092454 -1.219787 0.176628 5 6 0 1.426173 0.000000 -0.411766 6 6 0 1.092454 1.219787 0.176628 7 1 0 -1.316211 2.147337 -0.344837 8 1 0 -1.610151 0.000000 -1.487526 9 1 0 1.610151 0.000000 -1.487526 10 1 0 1.112367 1.300501 1.260782 11 1 0 1.316211 2.147337 -0.344837 12 1 0 -1.112367 1.300501 1.260782 13 1 0 -1.316211 -2.147337 -0.344837 14 1 0 -1.112367 -1.300501 1.260782 15 1 0 1.112367 -1.300501 1.260782 16 1 0 1.316211 -2.147337 -0.344837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 2.439574 1.394796 0.000000 4 C 3.274957 2.859645 2.184908 0.000000 5 C 2.859645 2.852346 2.859645 1.394796 0.000000 6 C 2.184908 2.859645 3.274957 2.439574 1.394796 7 H 1.087356 2.151192 3.414604 4.172663 3.483706 8 H 2.127275 1.091379 2.127275 3.400200 3.221261 9 H 3.400200 3.221261 3.400200 2.127275 1.091379 10 H 2.458279 3.306494 3.519727 2.743654 2.141774 11 H 2.633238 3.483706 4.172663 3.414604 2.151192 12 H 1.087336 2.141774 2.743654 3.519727 3.306494 13 H 3.414604 2.151192 1.087356 2.633238 3.483706 14 H 2.743654 2.141774 1.087336 2.458279 3.306494 15 H 3.519727 3.306494 2.458279 1.087336 2.141774 16 H 4.172663 3.483706 2.633238 1.087356 2.151192 6 7 8 9 10 6 C 0.000000 7 H 2.633238 0.000000 8 H 3.400200 2.450142 0.000000 9 H 2.127275 3.805311 3.220302 0.000000 10 H 1.087336 3.032018 4.081250 3.080956 0.000000 11 H 1.087356 2.632422 3.805311 2.450142 1.826662 12 H 2.458279 1.826662 3.080956 4.081250 2.224734 13 H 4.172663 4.294675 2.450142 3.805311 4.512604 14 H 3.519727 3.808826 3.080956 4.081250 3.422668 15 H 2.743654 4.512604 4.081250 3.080956 2.601003 16 H 3.414604 5.037249 3.805311 2.450142 3.808826 11 12 13 14 15 11 H 0.000000 12 H 3.032018 0.000000 13 H 5.037249 3.808826 0.000000 14 H 4.512604 2.601003 1.826662 0.000000 15 H 3.808826 3.422668 3.032018 2.224734 0.000000 16 H 4.294675 4.512604 2.632422 3.032018 1.826662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219787 1.092454 0.176919 2 6 0 0.000000 1.426173 -0.411475 3 6 0 -1.219787 1.092454 0.176919 4 6 0 -1.219787 -1.092454 0.176919 5 6 0 0.000000 -1.426173 -0.411475 6 6 0 1.219787 -1.092454 0.176919 7 1 0 2.147337 1.316211 -0.344546 8 1 0 0.000000 1.610151 -1.487235 9 1 0 0.000000 -1.610151 -1.487235 10 1 0 1.300501 -1.112367 1.261073 11 1 0 2.147337 -1.316211 -0.344546 12 1 0 1.300501 1.112367 1.261073 13 1 0 -2.147337 1.316211 -0.344546 14 1 0 -1.300501 1.112367 1.261073 15 1 0 -1.300501 -1.112367 1.261073 16 1 0 -2.147337 -1.316211 -0.344546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435548 3.6045203 2.2958842 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5361059070 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.01D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543053280 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0102 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 -0.000834615 -0.000291506 -0.000137721 2 6 0.000476590 0.000000000 0.000353110 3 6 -0.000834615 0.000291506 -0.000137721 4 6 0.000834615 0.000291506 -0.000137721 5 6 -0.000476590 0.000000000 0.000353110 6 6 0.000834615 -0.000291506 -0.000137721 7 1 -0.000188901 -0.000172481 0.000086684 8 1 0.000079027 0.000000000 0.000149461 9 1 -0.000079027 0.000000000 0.000149461 10 1 -0.000206486 -0.000013195 -0.000200248 11 1 0.000188901 -0.000172481 0.000086684 12 1 0.000206486 -0.000013195 -0.000200248 13 1 -0.000188901 0.000172481 0.000086684 14 1 0.000206486 0.000013195 -0.000200248 15 1 -0.000206486 0.000013195 -0.000200248 16 1 0.000188901 0.000172481 0.000086684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834615 RMS 0.000309110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589782 RMS 0.000184678 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.73D-05 DEPred=-3.75D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1140D-01 Trust test= 1.26D+00 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00666 0.01512 0.02247 0.02463 0.02773 Eigenvalues --- 0.04390 0.04523 0.05487 0.05578 0.06262 Eigenvalues --- 0.06441 0.06698 0.06935 0.07323 0.07943 Eigenvalues --- 0.07946 0.08081 0.08338 0.08363 0.08878 Eigenvalues --- 0.09147 0.10100 0.10540 0.14913 0.14935 Eigenvalues --- 0.16060 0.19384 0.21849 0.36441 0.36469 Eigenvalues --- 0.36700 0.36700 0.36700 0.36703 0.36734 Eigenvalues --- 0.36734 0.36734 0.37356 0.43856 0.46490 Eigenvalues --- 0.48170 0.48275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.47098000D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33345 -0.33345 Iteration 1 RMS(Cart)= 0.00329783 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 ClnCor: largest displacement from symmetrization is 4.14D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 -0.00059 -0.00032 -0.00146 -0.00178 2.63400 R2 4.12888 0.00054 -0.00080 0.01127 0.01047 4.13935 R3 2.05480 -0.00015 0.00001 -0.00037 -0.00036 2.05444 R4 2.05477 -0.00020 0.00018 -0.00057 -0.00040 2.05437 R5 2.63578 -0.00059 -0.00032 -0.00146 -0.00178 2.63400 R6 2.06241 -0.00016 0.00020 -0.00039 -0.00019 2.06222 R7 4.12888 0.00054 -0.00080 0.01127 0.01047 4.13935 R8 2.05480 -0.00015 0.00001 -0.00037 -0.00036 2.05444 R9 2.05477 -0.00020 0.00018 -0.00057 -0.00040 2.05437 R10 2.63578 -0.00059 -0.00032 -0.00146 -0.00178 2.63400 R11 2.05477 -0.00020 0.00018 -0.00057 -0.00040 2.05437 R12 2.05480 -0.00015 0.00001 -0.00037 -0.00036 2.05444 R13 2.63578 -0.00059 -0.00032 -0.00146 -0.00178 2.63400 R14 2.06241 -0.00016 0.00020 -0.00039 -0.00019 2.06222 R15 2.05477 -0.00020 0.00018 -0.00057 -0.00040 2.05437 R16 2.05480 -0.00015 0.00001 -0.00037 -0.00036 2.05444 A1 1.81240 -0.00002 -0.00116 -0.00053 -0.00169 1.81071 A2 2.08801 -0.00009 -0.00008 -0.00046 -0.00055 2.08746 A3 2.07276 0.00007 0.00077 0.00042 0.00118 2.07394 A4 1.77806 0.00021 0.00136 0.00302 0.00438 1.78244 A5 1.58911 -0.00017 -0.00145 -0.00258 -0.00403 1.58508 A6 1.99443 0.00002 -0.00001 0.00006 0.00006 1.99449 A7 2.12892 0.00020 0.00091 0.00119 0.00209 2.13101 A8 2.04446 -0.00009 -0.00003 -0.00029 -0.00032 2.04414 A9 2.04446 -0.00009 -0.00003 -0.00029 -0.00032 2.04414 A10 1.81240 -0.00002 -0.00116 -0.00053 -0.00169 1.81071 A11 2.08801 -0.00009 -0.00008 -0.00046 -0.00055 2.08746 A12 2.07276 0.00007 0.00077 0.00042 0.00118 2.07394 A13 1.77806 0.00021 0.00136 0.00302 0.00438 1.78244 A14 1.58911 -0.00017 -0.00145 -0.00258 -0.00403 1.58508 A15 1.99443 0.00002 -0.00001 0.00006 0.00006 1.99449 A16 1.81240 -0.00002 -0.00116 -0.00053 -0.00169 1.81071 A17 1.58911 -0.00017 -0.00145 -0.00258 -0.00403 1.58508 A18 1.77806 0.00021 0.00136 0.00302 0.00438 1.78244 A19 2.07276 0.00007 0.00077 0.00042 0.00118 2.07394 A20 2.08801 -0.00009 -0.00008 -0.00046 -0.00055 2.08746 A21 1.99443 0.00002 -0.00001 0.00006 0.00006 1.99449 A22 2.12892 0.00020 0.00091 0.00119 0.00209 2.13101 A23 2.04446 -0.00009 -0.00003 -0.00029 -0.00032 2.04414 A24 2.04446 -0.00009 -0.00003 -0.00029 -0.00032 2.04414 A25 1.81240 -0.00002 -0.00116 -0.00053 -0.00169 1.81071 A26 1.58911 -0.00017 -0.00145 -0.00258 -0.00403 1.58508 A27 1.77806 0.00021 0.00136 0.00302 0.00438 1.78244 A28 2.07276 0.00007 0.00077 0.00042 0.00118 2.07394 A29 2.08801 -0.00009 -0.00008 -0.00046 -0.00055 2.08746 A30 1.99443 0.00002 -0.00001 0.00006 0.00006 1.99449 D1 1.11035 -0.00007 0.00195 0.00044 0.00238 1.11273 D2 -1.63964 -0.00012 -0.00047 -0.00124 -0.00171 -1.64135 D3 3.07528 0.00013 0.00277 0.00362 0.00639 3.08167 D4 0.32529 0.00008 0.00036 0.00194 0.00230 0.32759 D5 -0.61786 0.00013 0.00410 0.00368 0.00778 -0.61008 D6 2.91534 0.00008 0.00169 0.00200 0.00369 2.91903 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09456 -0.00002 -0.00018 0.00041 0.00022 -2.09433 D9 2.17999 -0.00002 0.00002 0.00061 0.00062 2.18061 D10 -2.17999 0.00002 -0.00002 -0.00061 -0.00062 -2.18061 D11 2.00864 0.00000 -0.00020 -0.00020 -0.00040 2.00824 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09456 0.00002 0.00018 -0.00041 -0.00022 2.09433 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00864 0.00000 0.00020 0.00020 0.00040 -2.00824 D16 -1.11035 0.00007 -0.00195 -0.00044 -0.00238 -1.11273 D17 -3.07528 -0.00013 -0.00277 -0.00362 -0.00639 -3.08167 D18 0.61786 -0.00013 -0.00410 -0.00368 -0.00778 0.61008 D19 1.63964 0.00012 0.00047 0.00124 0.00171 1.64135 D20 -0.32529 -0.00008 -0.00036 -0.00194 -0.00230 -0.32759 D21 -2.91534 -0.00008 -0.00169 -0.00200 -0.00369 -2.91903 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09456 0.00002 0.00018 -0.00041 -0.00022 2.09433 D24 -2.17999 0.00002 -0.00002 -0.00061 -0.00062 -2.18061 D25 2.17999 -0.00002 0.00002 0.00061 0.00062 2.18061 D26 -2.00864 0.00000 0.00020 0.00020 0.00040 -2.00824 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09456 -0.00002 -0.00018 0.00041 0.00022 -2.09433 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00864 0.00000 -0.00020 -0.00020 -0.00040 2.00824 D31 1.11035 -0.00007 0.00195 0.00044 0.00238 1.11273 D32 -1.63964 -0.00012 -0.00047 -0.00124 -0.00171 -1.64135 D33 -0.61786 0.00013 0.00410 0.00368 0.00778 -0.61008 D34 2.91534 0.00008 0.00169 0.00200 0.00369 2.91903 D35 3.07528 0.00013 0.00277 0.00362 0.00639 3.08167 D36 0.32529 0.00008 0.00036 0.00194 0.00230 0.32759 D37 -1.11035 0.00007 -0.00195 -0.00044 -0.00238 -1.11273 D38 0.61786 -0.00013 -0.00410 -0.00368 -0.00778 0.61008 D39 -3.07528 -0.00013 -0.00277 -0.00362 -0.00639 -3.08167 D40 1.63964 0.00012 0.00047 0.00124 0.00171 1.64135 D41 -2.91534 -0.00008 -0.00169 -0.00200 -0.00369 -2.91903 D42 -0.32529 -0.00008 -0.00036 -0.00194 -0.00230 -0.32759 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.013957 0.001800 NO RMS Displacement 0.003300 0.001200 NO Predicted change in Energy=-1.663803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095224 1.219671 0.176285 2 6 0 -1.426435 0.000000 -0.411537 3 6 0 -1.095224 -1.219671 0.176285 4 6 0 1.095224 -1.219671 0.176285 5 6 0 1.426435 0.000000 -0.411537 6 6 0 1.095224 1.219671 0.176285 7 1 0 -1.323597 2.146340 -0.344345 8 1 0 -1.611152 0.000000 -1.487070 9 1 0 1.611152 0.000000 -1.487070 10 1 0 1.110754 1.300506 1.260291 11 1 0 1.323597 2.146340 -0.344345 12 1 0 -1.110754 1.300506 1.260291 13 1 0 -1.323597 -2.146340 -0.344345 14 1 0 -1.110754 -1.300506 1.260291 15 1 0 1.110754 -1.300506 1.260291 16 1 0 1.323597 -2.146340 -0.344345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393855 0.000000 3 C 2.439341 1.393855 0.000000 4 C 3.278483 2.862149 2.190448 0.000000 5 C 2.862149 2.852870 2.862149 1.393855 0.000000 6 C 2.190448 2.862149 3.278483 2.439341 1.393855 7 H 1.087164 2.149853 3.413684 4.177533 3.489121 8 H 2.126154 1.091280 2.126154 3.402767 3.222376 9 H 3.402767 3.222376 3.402767 2.126154 1.091280 10 H 2.459257 3.305095 3.520327 2.743465 2.141491 11 H 2.642057 3.489121 4.177533 3.413684 2.149853 12 H 1.087127 2.141491 2.743465 3.520327 3.305095 13 H 3.413684 2.149853 1.087164 2.642057 3.489121 14 H 2.743465 2.141491 1.087127 2.459257 3.305095 15 H 3.520327 3.305095 2.459257 1.087127 2.141491 16 H 4.177533 3.489121 2.642057 1.087164 2.149853 6 7 8 9 10 6 C 0.000000 7 H 2.642057 0.000000 8 H 3.402767 2.448527 0.000000 9 H 2.126154 3.811214 3.222305 0.000000 10 H 1.087127 3.035845 4.080207 3.080537 0.000000 11 H 1.087164 2.647194 3.811214 2.448527 1.826361 12 H 2.459257 1.826361 3.080537 4.080207 2.221508 13 H 4.177533 4.292680 2.448527 3.811214 4.514607 14 H 3.520327 3.808006 3.080537 4.080207 3.420580 15 H 2.743465 4.514607 4.080207 3.080537 2.601013 16 H 3.413684 5.043286 3.811214 2.448527 3.808006 11 12 13 14 15 11 H 0.000000 12 H 3.035845 0.000000 13 H 5.043286 3.808006 0.000000 14 H 4.514607 2.601013 1.826361 0.000000 15 H 3.808006 3.420580 3.035845 2.221508 0.000000 16 H 4.292680 4.514607 2.647194 3.035845 1.826361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219671 1.095224 0.176676 2 6 0 0.000000 1.426435 -0.411147 3 6 0 -1.219671 1.095224 0.176676 4 6 0 -1.219671 -1.095224 0.176676 5 6 0 0.000000 -1.426435 -0.411147 6 6 0 1.219671 -1.095224 0.176676 7 1 0 2.146340 1.323597 -0.343955 8 1 0 0.000000 1.611152 -1.486680 9 1 0 0.000000 -1.611152 -1.486680 10 1 0 1.300506 -1.110754 1.260682 11 1 0 2.146340 -1.323597 -0.343955 12 1 0 1.300506 1.110754 1.260682 13 1 0 -2.146340 1.323597 -0.343955 14 1 0 -1.300506 1.110754 1.260682 15 1 0 -1.300506 -1.110754 1.260682 16 1 0 -2.146340 -1.323597 -0.343955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455253 3.5952924 2.2922539 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4747995232 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543075076 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0102 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 -0.000644795 0.000144605 0.000102752 2 6 0.000198876 0.000000000 -0.000080145 3 6 -0.000644795 -0.000144605 0.000102752 4 6 0.000644795 -0.000144605 0.000102752 5 6 -0.000198876 0.000000000 -0.000080145 6 6 0.000644795 0.000144605 0.000102752 7 1 0.000073993 -0.000007021 -0.000011028 8 1 -0.000062791 0.000000000 0.000092288 9 1 0.000062791 0.000000000 0.000092288 10 1 -0.000070335 -0.000044134 -0.000097795 11 1 -0.000073993 -0.000007021 -0.000011028 12 1 0.000070335 -0.000044134 -0.000097795 13 1 0.000073993 0.000007021 -0.000011028 14 1 0.000070335 0.000044134 -0.000097795 15 1 -0.000070335 0.000044134 -0.000097795 16 1 -0.000073993 0.000007021 -0.000011028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644795 RMS 0.000203828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432424 RMS 0.000076776 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-05 DEPred=-1.66D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4853D-01 9.0985D-02 Trust test= 1.31D+00 RLast= 3.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01513 0.01646 0.02460 0.02491 Eigenvalues --- 0.04368 0.04523 0.05475 0.05748 0.06270 Eigenvalues --- 0.06461 0.06703 0.06920 0.07024 0.07537 Eigenvalues --- 0.07927 0.08077 0.08327 0.08364 0.08678 Eigenvalues --- 0.08893 0.10095 0.12377 0.14937 0.14958 Eigenvalues --- 0.16030 0.19381 0.21972 0.36441 0.36498 Eigenvalues --- 0.36700 0.36700 0.36700 0.36734 0.36734 Eigenvalues --- 0.36734 0.36778 0.38623 0.43865 0.46491 Eigenvalues --- 0.48283 0.51225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.24375354D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48957 -0.53665 0.04708 Iteration 1 RMS(Cart)= 0.00233346 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00006 -0.00083 0.00045 -0.00038 2.63363 R2 4.13935 0.00043 0.00524 0.00619 0.01142 4.15077 R3 2.05444 -0.00002 -0.00018 0.00012 -0.00006 2.05439 R4 2.05437 -0.00010 -0.00022 -0.00007 -0.00029 2.05409 R5 2.63400 0.00006 -0.00083 0.00045 -0.00038 2.63363 R6 2.06222 -0.00008 -0.00012 0.00000 -0.00012 2.06210 R7 4.13935 0.00043 0.00524 0.00619 0.01142 4.15077 R8 2.05444 -0.00002 -0.00018 0.00012 -0.00006 2.05439 R9 2.05437 -0.00010 -0.00022 -0.00007 -0.00029 2.05409 R10 2.63400 0.00006 -0.00083 0.00045 -0.00038 2.63363 R11 2.05437 -0.00010 -0.00022 -0.00007 -0.00029 2.05409 R12 2.05444 -0.00002 -0.00018 0.00012 -0.00006 2.05439 R13 2.63400 0.00006 -0.00083 0.00045 -0.00038 2.63363 R14 2.06222 -0.00008 -0.00012 0.00000 -0.00012 2.06210 R15 2.05437 -0.00010 -0.00022 -0.00007 -0.00029 2.05409 R16 2.05444 -0.00002 -0.00018 0.00012 -0.00006 2.05439 A1 1.81071 -0.00001 -0.00066 -0.00086 -0.00152 1.80919 A2 2.08746 0.00003 -0.00026 0.00059 0.00033 2.08779 A3 2.07394 0.00000 0.00047 0.00027 0.00073 2.07467 A4 1.78244 -0.00003 0.00195 -0.00053 0.00142 1.78385 A5 1.58508 -0.00004 -0.00177 -0.00122 -0.00299 1.58209 A6 1.99449 0.00002 0.00003 0.00051 0.00054 1.99503 A7 2.13101 0.00006 0.00090 0.00083 0.00172 2.13273 A8 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04408 A9 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04408 A10 1.81071 -0.00001 -0.00066 -0.00086 -0.00152 1.80919 A11 2.08746 0.00003 -0.00026 0.00059 0.00033 2.08779 A12 2.07394 0.00000 0.00047 0.00027 0.00073 2.07467 A13 1.78244 -0.00003 0.00195 -0.00053 0.00142 1.78385 A14 1.58508 -0.00004 -0.00177 -0.00122 -0.00299 1.58209 A15 1.99449 0.00002 0.00003 0.00051 0.00054 1.99503 A16 1.81071 -0.00001 -0.00066 -0.00086 -0.00152 1.80919 A17 1.58508 -0.00004 -0.00177 -0.00122 -0.00299 1.58209 A18 1.78244 -0.00003 0.00195 -0.00053 0.00142 1.78385 A19 2.07394 0.00000 0.00047 0.00027 0.00073 2.07467 A20 2.08746 0.00003 -0.00026 0.00059 0.00033 2.08779 A21 1.99449 0.00002 0.00003 0.00051 0.00054 1.99503 A22 2.13101 0.00006 0.00090 0.00083 0.00172 2.13273 A23 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04408 A24 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04408 A25 1.81071 -0.00001 -0.00066 -0.00086 -0.00152 1.80919 A26 1.58508 -0.00004 -0.00177 -0.00122 -0.00299 1.58209 A27 1.78244 -0.00003 0.00195 -0.00053 0.00142 1.78385 A28 2.07394 0.00000 0.00047 0.00027 0.00073 2.07467 A29 2.08746 0.00003 -0.00026 0.00059 0.00033 2.08779 A30 1.99449 0.00002 0.00003 0.00051 0.00054 1.99503 D1 1.11273 0.00000 0.00089 0.00135 0.00225 1.11498 D2 -1.64135 -0.00004 -0.00077 -0.00167 -0.00244 -1.64379 D3 3.08167 -0.00003 0.00274 0.00037 0.00310 3.08477 D4 0.32759 -0.00007 0.00107 -0.00266 -0.00158 0.32601 D5 -0.61008 0.00006 0.00323 0.00323 0.00646 -0.60362 D6 2.91903 0.00003 0.00157 0.00020 0.00177 2.92080 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09433 0.00002 0.00013 0.00021 0.00034 -2.09400 D9 2.18061 0.00002 0.00030 0.00005 0.00035 2.18096 D10 -2.18061 -0.00002 -0.00030 -0.00005 -0.00035 -2.18096 D11 2.00824 0.00001 -0.00017 0.00016 -0.00001 2.00823 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09433 -0.00002 -0.00013 -0.00021 -0.00034 2.09400 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00824 -0.00001 0.00017 -0.00016 0.00001 -2.00823 D16 -1.11273 0.00000 -0.00089 -0.00135 -0.00225 -1.11498 D17 -3.08167 0.00003 -0.00274 -0.00037 -0.00310 -3.08477 D18 0.61008 -0.00006 -0.00323 -0.00323 -0.00646 0.60362 D19 1.64135 0.00004 0.00077 0.00167 0.00244 1.64379 D20 -0.32759 0.00007 -0.00107 0.00266 0.00158 -0.32601 D21 -2.91903 -0.00003 -0.00157 -0.00020 -0.00177 -2.92080 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09433 -0.00002 -0.00013 -0.00021 -0.00034 2.09400 D24 -2.18061 -0.00002 -0.00030 -0.00005 -0.00035 -2.18096 D25 2.18061 0.00002 0.00030 0.00005 0.00035 2.18096 D26 -2.00824 -0.00001 0.00017 -0.00016 0.00001 -2.00823 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09433 0.00002 0.00013 0.00021 0.00034 -2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00824 0.00001 -0.00017 0.00016 -0.00001 2.00823 D31 1.11273 0.00000 0.00089 0.00135 0.00225 1.11498 D32 -1.64135 -0.00004 -0.00077 -0.00167 -0.00244 -1.64379 D33 -0.61008 0.00006 0.00323 0.00323 0.00646 -0.60362 D34 2.91903 0.00003 0.00157 0.00020 0.00177 2.92080 D35 3.08167 -0.00003 0.00274 0.00037 0.00310 3.08477 D36 0.32759 -0.00007 0.00107 -0.00266 -0.00158 0.32601 D37 -1.11273 0.00000 -0.00089 -0.00135 -0.00225 -1.11498 D38 0.61008 -0.00006 -0.00323 -0.00323 -0.00646 0.60362 D39 -3.08167 0.00003 -0.00274 -0.00037 -0.00310 -3.08477 D40 1.64135 0.00004 0.00077 0.00167 0.00244 1.64379 D41 -2.91903 -0.00003 -0.00157 -0.00020 -0.00177 -2.92080 D42 -0.32759 0.00007 -0.00107 0.00266 0.00158 -0.32601 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008550 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-6.211585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098247 1.220077 0.176161 2 6 0 -1.427353 0.000000 -0.411529 3 6 0 -1.098247 -1.220077 0.176161 4 6 0 1.098247 -1.220077 0.176161 5 6 0 1.427353 0.000000 -0.411529 6 6 0 1.098247 1.220077 0.176161 7 1 0 -1.328121 2.146506 -0.344174 8 1 0 -1.613637 0.000000 -1.486726 9 1 0 1.613637 0.000000 -1.486726 10 1 0 1.110525 1.300775 1.260068 11 1 0 1.328121 2.146506 -0.344174 12 1 0 -1.110525 1.300775 1.260068 13 1 0 -1.328121 -2.146506 -0.344174 14 1 0 -1.110525 -1.300775 1.260068 15 1 0 1.110525 -1.300775 1.260068 16 1 0 1.328121 -2.146506 -0.344174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393657 0.000000 3 C 2.440155 1.393657 0.000000 4 C 3.283129 2.865767 2.196493 0.000000 5 C 2.865767 2.854706 2.865767 1.393657 0.000000 6 C 2.196493 2.865767 3.283129 2.440155 1.393657 7 H 1.087134 2.149854 3.414305 4.182331 3.493517 8 H 2.125890 1.091215 2.125890 3.407066 3.225472 9 H 3.407066 3.225472 3.407066 2.125890 1.091215 10 H 2.461715 3.305613 3.522531 2.744030 2.141642 11 H 2.648826 3.493517 4.182331 3.414305 2.149854 12 H 1.086976 2.141642 2.744030 3.522531 3.305613 13 H 3.414305 2.149854 1.087134 2.648826 3.493517 14 H 2.744030 2.141642 1.086976 2.461715 3.305613 15 H 3.522531 3.305613 2.461715 1.086976 2.141642 16 H 4.182331 3.493517 2.648826 1.087134 2.149854 6 7 8 9 10 6 C 0.000000 7 H 2.648826 0.000000 8 H 3.407066 2.448353 0.000000 9 H 2.125890 3.816655 3.227274 0.000000 10 H 1.086976 3.039054 4.081416 3.080586 0.000000 11 H 1.087134 2.656242 3.816655 2.448353 1.826527 12 H 2.461715 1.826527 3.080586 4.081416 2.221051 13 H 4.182331 4.293012 2.448353 3.816655 4.517116 14 H 3.522531 3.808502 3.080586 4.081416 3.420691 15 H 2.744030 4.517116 4.081416 3.080586 2.601549 16 H 3.414305 5.048324 3.816655 2.448353 3.808502 11 12 13 14 15 11 H 0.000000 12 H 3.039054 0.000000 13 H 5.048324 3.808502 0.000000 14 H 4.517116 2.601549 1.826527 0.000000 15 H 3.808502 3.420691 3.039054 2.221051 0.000000 16 H 4.293012 4.517116 2.656242 3.039054 1.826527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220077 1.098247 0.176604 2 6 0 0.000000 1.427353 -0.411086 3 6 0 -1.220077 1.098247 0.176604 4 6 0 -1.220077 -1.098247 0.176604 5 6 0 0.000000 -1.427353 -0.411086 6 6 0 1.220077 -1.098247 0.176604 7 1 0 2.146506 1.328121 -0.343731 8 1 0 0.000000 1.613637 -1.486284 9 1 0 0.000000 -1.613637 -1.486284 10 1 0 1.300775 -1.110525 1.260510 11 1 0 2.146506 -1.328121 -0.343731 12 1 0 1.300775 1.110525 1.260510 13 1 0 -2.146506 1.328121 -0.343731 14 1 0 -1.300775 1.110525 1.260510 15 1 0 -1.300775 -1.110525 1.260510 16 1 0 -2.146506 -1.328121 -0.343731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437222 3.5841648 2.2870994 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3372555927 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543084007 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0102 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 -0.000474800 0.000056296 0.000083933 2 6 0.000132104 0.000000000 -0.000080197 3 6 -0.000474800 -0.000056296 0.000083933 4 6 0.000474800 -0.000056296 0.000083933 5 6 -0.000132104 0.000000000 -0.000080197 6 6 0.000474800 0.000056296 0.000083933 7 1 0.000176764 -0.000004207 -0.000037462 8 1 -0.000074924 0.000000000 0.000053984 9 1 0.000074924 0.000000000 0.000053984 10 1 -0.000009299 -0.000044802 -0.000033365 11 1 -0.000176764 -0.000004207 -0.000037462 12 1 0.000009299 -0.000044802 -0.000033365 13 1 0.000176764 0.000004207 -0.000037462 14 1 0.000009299 0.000044802 -0.000033365 15 1 -0.000009299 0.000044802 -0.000033365 16 1 -0.000176764 0.000004207 -0.000037462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474800 RMS 0.000154846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260146 RMS 0.000061485 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.93D-06 DEPred=-6.21D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3339D-02 Trust test= 1.44D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00665 0.01064 0.01515 0.02457 0.02477 Eigenvalues --- 0.04353 0.04527 0.05468 0.05917 0.06271 Eigenvalues --- 0.06474 0.06604 0.06701 0.06907 0.07492 Eigenvalues --- 0.07918 0.08075 0.08320 0.08364 0.08741 Eigenvalues --- 0.08900 0.10085 0.13559 0.14962 0.14982 Eigenvalues --- 0.16004 0.19376 0.22720 0.36441 0.36502 Eigenvalues --- 0.36700 0.36700 0.36700 0.36734 0.36734 Eigenvalues --- 0.36734 0.36794 0.38347 0.43876 0.46496 Eigenvalues --- 0.48289 0.50891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.34474664D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05672 -1.29887 0.18374 0.05841 Iteration 1 RMS(Cart)= 0.00179509 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 0.00001 0.00009 -0.00057 -0.00048 2.63315 R2 4.15077 0.00026 0.00968 0.00270 0.01238 4.16315 R3 2.05439 -0.00002 0.00003 -0.00016 -0.00013 2.05426 R4 2.05409 -0.00004 -0.00024 0.00005 -0.00019 2.05390 R5 2.63363 0.00001 0.00009 -0.00057 -0.00048 2.63315 R6 2.06210 -0.00004 -0.00012 0.00001 -0.00010 2.06199 R7 4.15077 0.00026 0.00968 0.00270 0.01238 4.16315 R8 2.05439 -0.00002 0.00003 -0.00016 -0.00013 2.05426 R9 2.05409 -0.00004 -0.00024 0.00005 -0.00019 2.05390 R10 2.63363 0.00001 0.00009 -0.00057 -0.00048 2.63315 R11 2.05409 -0.00004 -0.00024 0.00005 -0.00019 2.05390 R12 2.05439 -0.00002 0.00003 -0.00016 -0.00013 2.05426 R13 2.63363 0.00001 0.00009 -0.00057 -0.00048 2.63315 R14 2.06210 -0.00004 -0.00012 0.00001 -0.00010 2.06199 R15 2.05409 -0.00004 -0.00024 0.00005 -0.00019 2.05390 R16 2.05439 -0.00002 0.00003 -0.00016 -0.00013 2.05426 A1 1.80919 0.00000 -0.00099 -0.00055 -0.00154 1.80765 A2 2.08779 0.00006 0.00050 0.00016 0.00066 2.08845 A3 2.07467 -0.00002 0.00035 0.00040 0.00075 2.07543 A4 1.78385 -0.00013 0.00020 -0.00123 -0.00103 1.78282 A5 1.58209 0.00002 -0.00193 -0.00040 -0.00233 1.57976 A6 1.99503 0.00002 0.00056 0.00061 0.00116 1.99619 A7 2.13273 -0.00007 0.00115 -0.00014 0.00101 2.13375 A8 2.04408 0.00003 0.00002 0.00028 0.00031 2.04439 A9 2.04408 0.00003 0.00002 0.00028 0.00031 2.04439 A10 1.80919 0.00000 -0.00099 -0.00055 -0.00154 1.80765 A11 2.08779 0.00006 0.00050 0.00016 0.00066 2.08845 A12 2.07467 -0.00002 0.00035 0.00040 0.00075 2.07543 A13 1.78385 -0.00013 0.00020 -0.00123 -0.00103 1.78282 A14 1.58209 0.00002 -0.00193 -0.00040 -0.00233 1.57976 A15 1.99503 0.00002 0.00056 0.00061 0.00116 1.99619 A16 1.80919 0.00000 -0.00099 -0.00055 -0.00154 1.80765 A17 1.58209 0.00002 -0.00193 -0.00040 -0.00233 1.57976 A18 1.78385 -0.00013 0.00020 -0.00123 -0.00103 1.78282 A19 2.07467 -0.00002 0.00035 0.00040 0.00075 2.07543 A20 2.08779 0.00006 0.00050 0.00016 0.00066 2.08845 A21 1.99503 0.00002 0.00056 0.00061 0.00116 1.99619 A22 2.13273 -0.00007 0.00115 -0.00014 0.00101 2.13375 A23 2.04408 0.00003 0.00002 0.00028 0.00031 2.04439 A24 2.04408 0.00003 0.00002 0.00028 0.00031 2.04439 A25 1.80919 0.00000 -0.00099 -0.00055 -0.00154 1.80765 A26 1.58209 0.00002 -0.00193 -0.00040 -0.00233 1.57976 A27 1.78385 -0.00013 0.00020 -0.00123 -0.00103 1.78282 A28 2.07467 -0.00002 0.00035 0.00040 0.00075 2.07543 A29 2.08779 0.00006 0.00050 0.00016 0.00066 2.08845 A30 1.99503 0.00002 0.00056 0.00061 0.00116 1.99619 D1 1.11498 0.00003 0.00146 0.00125 0.00271 1.11769 D2 -1.64379 0.00002 -0.00208 -0.00008 -0.00216 -1.64595 D3 3.08477 -0.00009 0.00125 -0.00061 0.00064 3.08541 D4 0.32601 -0.00011 -0.00229 -0.00194 -0.00424 0.32177 D5 -0.60362 0.00002 0.00422 0.00193 0.00615 -0.59747 D6 2.92080 0.00001 0.00068 0.00059 0.00127 2.92208 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09400 0.00002 0.00034 -0.00022 0.00012 -2.09388 D9 2.18096 0.00001 0.00022 -0.00061 -0.00039 2.18057 D10 -2.18096 -0.00001 -0.00022 0.00061 0.00039 -2.18057 D11 2.00823 0.00001 0.00012 0.00039 0.00051 2.00874 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09400 -0.00002 -0.00034 0.00022 -0.00012 2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00823 -0.00001 -0.00012 -0.00039 -0.00051 -2.00874 D16 -1.11498 -0.00003 -0.00146 -0.00125 -0.00271 -1.11769 D17 -3.08477 0.00009 -0.00125 0.00061 -0.00064 -3.08541 D18 0.60362 -0.00002 -0.00422 -0.00193 -0.00615 0.59747 D19 1.64379 -0.00002 0.00208 0.00008 0.00216 1.64595 D20 -0.32601 0.00011 0.00229 0.00194 0.00424 -0.32177 D21 -2.92080 -0.00001 -0.00068 -0.00059 -0.00127 -2.92208 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09400 -0.00002 -0.00034 0.00022 -0.00012 2.09388 D24 -2.18096 -0.00001 -0.00022 0.00061 0.00039 -2.18057 D25 2.18096 0.00001 0.00022 -0.00061 -0.00039 2.18057 D26 -2.00823 -0.00001 -0.00012 -0.00039 -0.00051 -2.00874 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09400 0.00002 0.00034 -0.00022 0.00012 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00823 0.00001 0.00012 0.00039 0.00051 2.00874 D31 1.11498 0.00003 0.00146 0.00125 0.00271 1.11769 D32 -1.64379 0.00002 -0.00208 -0.00008 -0.00216 -1.64595 D33 -0.60362 0.00002 0.00422 0.00193 0.00615 -0.59747 D34 2.92080 0.00001 0.00068 0.00059 0.00127 2.92208 D35 3.08477 -0.00009 0.00125 -0.00061 0.00064 3.08541 D36 0.32601 -0.00011 -0.00229 -0.00194 -0.00424 0.32177 D37 -1.11498 -0.00003 -0.00146 -0.00125 -0.00271 -1.11769 D38 0.60362 -0.00002 -0.00422 -0.00193 -0.00615 0.59747 D39 -3.08477 0.00009 -0.00125 0.00061 -0.00064 -3.08541 D40 1.64379 -0.00002 0.00208 0.00008 0.00216 1.64595 D41 -2.92080 -0.00001 -0.00068 -0.00059 -0.00127 -2.92208 D42 -0.32601 0.00011 0.00229 0.00194 0.00424 -0.32177 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006189 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-3.546692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101522 1.220194 0.176290 2 6 0 -1.428478 0.000000 -0.411751 3 6 0 -1.101522 -1.220194 0.176290 4 6 0 1.101522 -1.220194 0.176290 5 6 0 1.428478 0.000000 -0.411751 6 6 0 1.101522 1.220194 0.176290 7 1 0 -1.330288 2.146669 -0.344309 8 1 0 -1.616129 0.000000 -1.486655 9 1 0 1.616129 0.000000 -1.486655 10 1 0 1.111266 1.300548 1.260149 11 1 0 1.330288 2.146669 -0.344309 12 1 0 -1.111266 1.300548 1.260149 13 1 0 -1.330288 -2.146669 -0.344309 14 1 0 -1.111266 -1.300548 1.260149 15 1 0 1.111266 -1.300548 1.260149 16 1 0 1.330288 -2.146669 -0.344309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393401 0.000000 3 C 2.440389 1.393401 0.000000 4 C 3.287689 2.869768 2.203043 0.000000 5 C 2.869768 2.856956 2.869768 1.393401 0.000000 6 C 2.203043 2.869768 3.287689 2.440389 1.393401 7 H 1.087066 2.149971 3.414546 4.185748 3.496216 8 H 2.125813 1.091161 2.125813 3.411728 3.228785 9 H 3.411728 3.228785 3.411728 2.125813 1.091161 10 H 2.465286 3.307110 3.524957 2.743900 2.141798 11 H 2.653879 3.496216 4.185748 3.414546 2.149971 12 H 1.086877 2.141798 2.743900 3.524957 3.307110 13 H 3.414546 2.149971 1.087066 2.653879 3.496216 14 H 2.743900 2.141798 1.086877 2.465286 3.307110 15 H 3.524957 3.307110 2.465286 1.086877 2.141798 16 H 4.185748 3.496216 2.653879 1.087066 2.149971 6 7 8 9 10 6 C 0.000000 7 H 2.653879 0.000000 8 H 3.411728 2.448438 0.000000 9 H 2.125813 3.820276 3.232258 0.000000 10 H 1.086877 3.041610 4.083508 3.080786 0.000000 11 H 1.087066 2.660575 3.820276 2.448438 1.827068 12 H 2.465286 1.827068 3.080786 4.083508 2.222532 13 H 4.185748 4.293337 2.448438 3.820276 4.518713 14 H 3.524957 3.808616 3.080786 4.083508 3.421308 15 H 2.743900 4.518713 4.083508 3.080786 2.601095 16 H 3.414546 5.050882 3.820276 2.448438 3.808616 11 12 13 14 15 11 H 0.000000 12 H 3.041610 0.000000 13 H 5.050882 3.808616 0.000000 14 H 4.518713 2.601095 1.827068 0.000000 15 H 3.808616 3.421308 3.041610 2.222532 0.000000 16 H 4.293337 4.518713 2.660575 3.041610 1.827068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220194 1.101522 0.176725 2 6 0 0.000000 1.428478 -0.411316 3 6 0 -1.220194 1.101522 0.176725 4 6 0 -1.220194 -1.101522 0.176725 5 6 0 0.000000 -1.428478 -0.411316 6 6 0 1.220194 -1.101522 0.176725 7 1 0 2.146669 1.330288 -0.343874 8 1 0 0.000000 1.616129 -1.486220 9 1 0 0.000000 -1.616129 -1.486220 10 1 0 1.300548 -1.111266 1.260584 11 1 0 2.146669 -1.330288 -0.343874 12 1 0 1.300548 1.111266 1.260584 13 1 0 -2.146669 1.330288 -0.343874 14 1 0 -1.300548 1.111266 1.260584 15 1 0 -1.300548 -1.111266 1.260584 16 1 0 -2.146669 -1.330288 -0.343874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428817 3.5720965 2.2821095 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2007651425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543090299 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0102 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 -0.000230282 0.000023721 0.000030947 2 6 0.000087952 0.000000000 -0.000034430 3 6 -0.000230282 -0.000023721 0.000030947 4 6 0.000230282 -0.000023721 0.000030947 5 6 -0.000087952 0.000000000 -0.000034430 6 6 0.000230282 0.000023721 0.000030947 7 1 0.000152981 0.000009138 -0.000015686 8 1 -0.000029013 0.000000000 0.000022119 9 1 0.000029013 0.000000000 0.000022119 10 1 0.000017118 -0.000022462 -0.000009105 11 1 -0.000152981 0.000009138 -0.000015686 12 1 -0.000017118 -0.000022462 -0.000009105 13 1 0.000152981 -0.000009138 -0.000015686 14 1 -0.000017118 0.000022462 -0.000009105 15 1 0.000017118 0.000022462 -0.000009105 16 1 -0.000152981 -0.000009138 -0.000015686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230282 RMS 0.000083810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119864 RMS 0.000044060 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.29D-06 DEPred=-3.55D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5648D-02 Trust test= 1.77D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00840 0.01518 0.02395 0.02454 Eigenvalues --- 0.04344 0.04536 0.04834 0.05466 0.06265 Eigenvalues --- 0.06483 0.06695 0.06893 0.06920 0.07456 Eigenvalues --- 0.07918 0.08074 0.08317 0.08362 0.08902 Eigenvalues --- 0.09011 0.10071 0.12161 0.14987 0.15005 Eigenvalues --- 0.15978 0.19365 0.21984 0.36441 0.36485 Eigenvalues --- 0.36700 0.36700 0.36700 0.36734 0.36734 Eigenvalues --- 0.36734 0.36771 0.37953 0.43889 0.46500 Eigenvalues --- 0.48296 0.51174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.70641771D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28038 -1.98564 0.58195 0.18191 -0.05860 Iteration 1 RMS(Cart)= 0.00107903 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 ClnCor: largest displacement from symmetrization is 4.80D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00000 -0.00019 -0.00008 -0.00027 2.63288 R2 4.16315 0.00006 0.00636 0.00036 0.00672 4.16987 R3 2.05426 -0.00002 -0.00008 -0.00007 -0.00015 2.05411 R4 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R5 2.63315 0.00000 -0.00019 -0.00008 -0.00027 2.63288 R6 2.06199 -0.00002 0.00001 -0.00012 -0.00010 2.06189 R7 4.16315 0.00006 0.00636 0.00036 0.00672 4.16987 R8 2.05426 -0.00002 -0.00008 -0.00007 -0.00015 2.05411 R9 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R10 2.63315 0.00000 -0.00019 -0.00008 -0.00027 2.63288 R11 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R12 2.05426 -0.00002 -0.00008 -0.00007 -0.00015 2.05411 R13 2.63315 0.00000 -0.00019 -0.00008 -0.00027 2.63288 R14 2.06199 -0.00002 0.00001 -0.00012 -0.00010 2.06189 R15 2.05390 -0.00001 0.00004 -0.00015 -0.00011 2.05379 R16 2.05426 -0.00002 -0.00008 -0.00007 -0.00015 2.05411 A1 1.80765 -0.00001 -0.00090 -0.00022 -0.00112 1.80653 A2 2.08845 0.00006 0.00066 0.00032 0.00098 2.08943 A3 2.07543 -0.00002 0.00044 -0.00004 0.00040 2.07583 A4 1.78282 -0.00012 -0.00262 -0.00029 -0.00291 1.77992 A5 1.57976 0.00005 -0.00063 0.00019 -0.00044 1.57932 A6 1.99619 0.00000 0.00109 -0.00013 0.00095 1.99714 A7 2.13375 -0.00004 -0.00002 0.00027 0.00026 2.13400 A8 2.04439 0.00002 0.00046 -0.00019 0.00028 2.04466 A9 2.04439 0.00002 0.00046 -0.00019 0.00028 2.04466 A10 1.80765 -0.00001 -0.00090 -0.00022 -0.00112 1.80653 A11 2.08845 0.00006 0.00066 0.00032 0.00098 2.08943 A12 2.07543 -0.00002 0.00044 -0.00004 0.00040 2.07583 A13 1.78282 -0.00012 -0.00262 -0.00029 -0.00291 1.77992 A14 1.57976 0.00005 -0.00063 0.00019 -0.00044 1.57932 A15 1.99619 0.00000 0.00109 -0.00013 0.00095 1.99714 A16 1.80765 -0.00001 -0.00090 -0.00022 -0.00112 1.80653 A17 1.57976 0.00005 -0.00063 0.00019 -0.00044 1.57932 A18 1.78282 -0.00012 -0.00262 -0.00029 -0.00291 1.77992 A19 2.07543 -0.00002 0.00044 -0.00004 0.00040 2.07583 A20 2.08845 0.00006 0.00066 0.00032 0.00098 2.08943 A21 1.99619 0.00000 0.00109 -0.00013 0.00095 1.99714 A22 2.13375 -0.00004 -0.00002 0.00027 0.00026 2.13400 A23 2.04439 0.00002 0.00046 -0.00019 0.00028 2.04466 A24 2.04439 0.00002 0.00046 -0.00019 0.00028 2.04466 A25 1.80765 -0.00001 -0.00090 -0.00022 -0.00112 1.80653 A26 1.57976 0.00005 -0.00063 0.00019 -0.00044 1.57932 A27 1.78282 -0.00012 -0.00262 -0.00029 -0.00291 1.77992 A28 2.07543 -0.00002 0.00044 -0.00004 0.00040 2.07583 A29 2.08845 0.00006 0.00066 0.00032 0.00098 2.08943 A30 1.99619 0.00000 0.00109 -0.00013 0.00095 1.99714 D1 1.11769 0.00005 0.00194 0.00030 0.00224 1.11993 D2 -1.64595 0.00005 -0.00092 0.00067 -0.00025 -1.64620 D3 3.08541 -0.00008 -0.00167 -0.00005 -0.00173 3.08368 D4 0.32177 -0.00008 -0.00453 0.00032 -0.00421 0.31756 D5 -0.59747 0.00001 0.00308 0.00021 0.00329 -0.59417 D6 2.92208 0.00001 0.00022 0.00058 0.00081 2.92288 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00001 -0.00015 0.00002 -0.00013 -2.09401 D9 2.18057 0.00001 -0.00082 0.00014 -0.00068 2.17989 D10 -2.18057 -0.00001 0.00082 -0.00014 0.00068 -2.17989 D11 2.00874 0.00000 0.00067 -0.00012 0.00055 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09388 -0.00001 0.00015 -0.00002 0.00013 2.09401 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00874 0.00000 -0.00067 0.00012 -0.00055 -2.00929 D16 -1.11769 -0.00005 -0.00194 -0.00030 -0.00224 -1.11993 D17 -3.08541 0.00008 0.00167 0.00005 0.00173 -3.08368 D18 0.59747 -0.00001 -0.00308 -0.00021 -0.00329 0.59417 D19 1.64595 -0.00005 0.00092 -0.00067 0.00025 1.64620 D20 -0.32177 0.00008 0.00453 -0.00032 0.00421 -0.31756 D21 -2.92208 -0.00001 -0.00022 -0.00058 -0.00081 -2.92288 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 -0.00001 0.00015 -0.00002 0.00013 2.09401 D24 -2.18057 -0.00001 0.00082 -0.00014 0.00068 -2.17989 D25 2.18057 0.00001 -0.00082 0.00014 -0.00068 2.17989 D26 -2.00874 0.00000 -0.00067 0.00012 -0.00055 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00001 -0.00015 0.00002 -0.00013 -2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00874 0.00000 0.00067 -0.00012 0.00055 2.00929 D31 1.11769 0.00005 0.00194 0.00030 0.00224 1.11993 D32 -1.64595 0.00005 -0.00092 0.00067 -0.00025 -1.64620 D33 -0.59747 0.00001 0.00308 0.00021 0.00329 -0.59417 D34 2.92208 0.00001 0.00022 0.00058 0.00081 2.92288 D35 3.08541 -0.00008 -0.00167 -0.00005 -0.00173 3.08368 D36 0.32177 -0.00008 -0.00453 0.00032 -0.00421 0.31756 D37 -1.11769 -0.00005 -0.00194 -0.00030 -0.00224 -1.11993 D38 0.59747 -0.00001 -0.00308 -0.00021 -0.00329 0.59417 D39 -3.08541 0.00008 0.00167 0.00005 0.00173 -3.08368 D40 1.64595 -0.00005 0.00092 -0.00067 0.00025 1.64620 D41 -2.92208 -0.00001 -0.00022 -0.00058 -0.00081 -2.92288 D42 -0.32177 0.00008 0.00453 -0.00032 0.00421 -0.31756 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.139503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103301 1.220157 0.176581 2 6 0 -1.428709 0.000000 -0.412061 3 6 0 -1.103301 -1.220157 0.176581 4 6 0 1.103301 -1.220157 0.176581 5 6 0 1.428709 0.000000 -0.412061 6 6 0 1.103301 1.220157 0.176581 7 1 0 -1.328960 2.147001 -0.344553 8 1 0 -1.616116 0.000000 -1.486951 9 1 0 1.616116 0.000000 -1.486951 10 1 0 1.112564 1.300199 1.260406 11 1 0 1.328960 2.147001 -0.344553 12 1 0 -1.112564 1.300199 1.260406 13 1 0 -1.328960 -2.147001 -0.344553 14 1 0 -1.112564 -1.300199 1.260406 15 1 0 1.112564 -1.300199 1.260406 16 1 0 1.328960 -2.147001 -0.344553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.440314 1.393260 0.000000 4 C 3.290018 2.871647 2.206601 0.000000 5 C 2.871647 2.857419 2.871647 1.393260 0.000000 6 C 2.206601 2.871647 3.290018 2.440314 1.393260 7 H 1.086988 2.150377 3.414711 4.186314 3.495556 8 H 2.125818 1.091105 2.125818 3.413407 3.228986 9 H 3.413407 3.228986 3.413407 2.125818 1.091105 10 H 2.468024 3.308434 3.526603 2.743530 2.141871 11 H 2.654527 3.495556 4.186314 3.414711 2.150377 12 H 1.086817 2.141871 2.743530 3.526603 3.308434 13 H 3.414711 2.150377 1.086988 2.654527 3.495556 14 H 2.743530 2.141871 1.086817 2.468024 3.308434 15 H 3.526603 3.308434 2.468024 1.086817 2.141871 16 H 4.186314 3.495556 2.654527 1.086988 2.150377 6 7 8 9 10 6 C 0.000000 7 H 2.654527 0.000000 8 H 3.413407 2.448907 0.000000 9 H 2.125818 3.819445 3.232232 0.000000 10 H 1.086817 3.042040 4.084628 3.080918 0.000000 11 H 1.086988 2.657920 3.819445 2.448907 1.827511 12 H 2.468024 1.827511 3.080918 4.084628 2.225128 13 H 4.186314 4.294002 2.448907 3.819445 4.518863 14 H 3.526603 3.808663 3.080918 4.084628 3.422465 15 H 2.743530 4.518863 4.084628 3.080918 2.600399 16 H 3.414711 5.050048 3.819445 2.448907 3.808663 11 12 13 14 15 11 H 0.000000 12 H 3.042040 0.000000 13 H 5.050048 3.808663 0.000000 14 H 4.518863 2.600399 1.827511 0.000000 15 H 3.808663 3.422465 3.042040 2.225128 0.000000 16 H 4.294002 4.518863 2.657920 3.042040 1.827511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220157 1.103301 0.176956 2 6 0 0.000000 1.428709 -0.411685 3 6 0 -1.220157 1.103301 0.176956 4 6 0 -1.220157 -1.103301 0.176956 5 6 0 0.000000 -1.428709 -0.411685 6 6 0 1.220157 -1.103301 0.176956 7 1 0 2.147001 1.328960 -0.344178 8 1 0 0.000000 1.616116 -1.486575 9 1 0 0.000000 -1.616116 -1.486575 10 1 0 1.300199 -1.112564 1.260782 11 1 0 2.147001 -1.328960 -0.344178 12 1 0 1.300199 1.112564 1.260782 13 1 0 -2.147001 1.328960 -0.344178 14 1 0 -1.300199 1.112564 1.260782 15 1 0 -1.300199 -1.112564 1.260782 16 1 0 -2.147001 -1.328960 -0.344178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423381 3.5666091 2.2800589 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1405980294 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Boat_ts_optG6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092976 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0102 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 -0.000020918 -0.000020928 -0.000025425 2 6 0.000007629 0.000000000 0.000028674 3 6 -0.000020918 0.000020928 -0.000025425 4 6 0.000020918 0.000020928 -0.000025425 5 6 -0.000007629 0.000000000 0.000028674 6 6 0.000020918 -0.000020928 -0.000025425 7 1 0.000017098 0.000004386 0.000005694 8 1 0.000020374 0.000000000 -0.000013939 9 1 -0.000020374 0.000000000 -0.000013939 10 1 0.000007734 0.000004717 0.000012364 11 1 -0.000017098 0.000004386 0.000005694 12 1 -0.000007734 0.000004717 0.000012364 13 1 0.000017098 -0.000004386 0.000005694 14 1 -0.000007734 -0.000004717 0.000012364 15 1 0.000007734 -0.000004717 0.000012364 16 1 -0.000017098 -0.000004386 0.000005694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028674 RMS 0.000015400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020050 RMS 0.000010066 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.68D-06 DEPred=-1.14D-06 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1201D-02 Trust test= 2.35D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00872 0.01520 0.02396 0.02452 Eigenvalues --- 0.03578 0.04343 0.04545 0.05468 0.06256 Eigenvalues --- 0.06482 0.06686 0.06884 0.06988 0.07357 Eigenvalues --- 0.07925 0.08075 0.08316 0.08359 0.08895 Eigenvalues --- 0.08900 0.09500 0.10056 0.14999 0.15016 Eigenvalues --- 0.15959 0.19354 0.22060 0.36441 0.36498 Eigenvalues --- 0.36700 0.36700 0.36700 0.36734 0.36734 Eigenvalues --- 0.36734 0.36766 0.39413 0.43893 0.46502 Eigenvalues --- 0.48300 0.51537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.02166943D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34139 -0.60585 0.31774 -0.00472 -0.04855 Iteration 1 RMS(Cart)= 0.00031585 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R2 4.16987 0.00000 0.00014 0.00022 0.00036 4.17023 R3 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R4 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R5 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R6 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R7 4.16987 0.00000 0.00014 0.00022 0.00036 4.17023 R8 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R9 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R10 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R11 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R12 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R13 2.63288 -0.00002 -0.00007 0.00001 -0.00006 2.63282 R14 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R15 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R16 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 A1 1.80653 -0.00001 -0.00014 -0.00004 -0.00017 1.80636 A2 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A3 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A4 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A5 1.57932 0.00002 0.00011 0.00010 0.00021 1.57953 A6 1.99714 -0.00001 0.00005 -0.00004 0.00001 1.99715 A7 2.13400 0.00001 0.00001 -0.00001 0.00000 2.13401 A8 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A9 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A10 1.80653 -0.00001 -0.00014 -0.00004 -0.00017 1.80636 A11 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A12 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A13 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A14 1.57932 0.00002 0.00011 0.00010 0.00021 1.57953 A15 1.99714 -0.00001 0.00005 -0.00004 0.00001 1.99715 A16 1.80653 -0.00001 -0.00014 -0.00004 -0.00017 1.80636 A17 1.57932 0.00002 0.00011 0.00010 0.00021 1.57953 A18 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A19 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A20 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A21 1.99714 -0.00001 0.00005 -0.00004 0.00001 1.99715 A22 2.13400 0.00001 0.00001 -0.00001 0.00000 2.13401 A23 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A24 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A25 1.80653 -0.00001 -0.00014 -0.00004 -0.00017 1.80636 A26 1.57932 0.00002 0.00011 0.00010 0.00021 1.57953 A27 1.77992 -0.00002 -0.00043 -0.00003 -0.00046 1.77946 A28 2.07583 0.00000 0.00004 0.00003 0.00006 2.07589 A29 2.08943 0.00001 0.00015 0.00000 0.00015 2.08958 A30 1.99714 -0.00001 0.00005 -0.00004 0.00001 1.99715 D1 1.11993 0.00002 0.00028 0.00008 0.00037 1.12029 D2 -1.64620 0.00002 0.00027 0.00031 0.00058 -1.64562 D3 3.08368 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D4 0.31756 0.00000 -0.00029 0.00025 -0.00004 0.31751 D5 -0.59417 0.00000 0.00022 -0.00002 0.00020 -0.59397 D6 2.92288 0.00000 0.00021 0.00021 0.00042 2.92330 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09401 0.00000 -0.00005 -0.00005 -0.00010 -2.09411 D9 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D10 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D11 2.00929 0.00000 0.00003 -0.00002 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09401 0.00000 0.00005 0.00005 0.00010 2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 -0.00003 0.00002 -0.00001 -2.00930 D16 -1.11993 -0.00002 -0.00028 -0.00008 -0.00037 -1.12029 D17 -3.08368 0.00001 0.00028 -0.00002 0.00026 -3.08342 D18 0.59417 0.00000 -0.00022 0.00002 -0.00020 0.59397 D19 1.64620 -0.00002 -0.00027 -0.00031 -0.00058 1.64562 D20 -0.31756 0.00000 0.00029 -0.00025 0.00004 -0.31751 D21 -2.92288 0.00000 -0.00021 -0.00021 -0.00042 -2.92330 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 0.00000 0.00005 0.00005 0.00010 2.09411 D24 -2.17989 0.00000 0.00008 0.00003 0.00011 -2.17978 D25 2.17989 0.00000 -0.00008 -0.00003 -0.00011 2.17978 D26 -2.00929 0.00000 -0.00003 0.00002 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09401 0.00000 -0.00005 -0.00005 -0.00010 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00003 -0.00002 0.00001 2.00930 D31 1.11993 0.00002 0.00028 0.00008 0.00037 1.12029 D32 -1.64620 0.00002 0.00027 0.00031 0.00058 -1.64562 D33 -0.59417 0.00000 0.00022 -0.00002 0.00020 -0.59397 D34 2.92288 0.00000 0.00021 0.00021 0.00042 2.92330 D35 3.08368 -0.00001 -0.00028 0.00002 -0.00026 3.08342 D36 0.31756 0.00000 -0.00029 0.00025 -0.00004 0.31751 D37 -1.11993 -0.00002 -0.00028 -0.00008 -0.00037 -1.12029 D38 0.59417 0.00000 -0.00022 0.00002 -0.00020 0.59397 D39 -3.08368 0.00001 0.00028 -0.00002 0.00026 -3.08342 D40 1.64620 -0.00002 -0.00027 -0.00031 -0.00058 1.64562 D41 -2.92288 0.00000 -0.00021 -0.00021 -0.00042 -2.92330 D42 -0.31756 0.00000 0.00029 -0.00025 0.00004 -0.31751 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-5.717479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7153 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9363 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9818 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4884 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2694 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5067 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7153 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9363 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9818 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4884 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4276 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5067 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4884 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9818 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9363 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7153 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4276 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2694 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5067 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4884 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9818 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9363 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7153 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4276 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.167 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3204 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6821 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1947 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0437 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4689 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9778 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8983 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8983 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9778 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.167 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6821 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0437 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3204 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1947 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4689 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9778 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8983 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8983 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9778 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.167 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3204 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0437 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4689 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6821 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1947 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.167 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0437 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6821 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3204 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4689 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103301 1.220157 0.176581 2 6 0 -1.428709 0.000000 -0.412061 3 6 0 -1.103301 -1.220157 0.176581 4 6 0 1.103301 -1.220157 0.176581 5 6 0 1.428709 0.000000 -0.412061 6 6 0 1.103301 1.220157 0.176581 7 1 0 -1.328960 2.147001 -0.344553 8 1 0 -1.616116 0.000000 -1.486951 9 1 0 1.616116 0.000000 -1.486951 10 1 0 1.112564 1.300199 1.260406 11 1 0 1.328960 2.147001 -0.344553 12 1 0 -1.112564 1.300199 1.260406 13 1 0 -1.328960 -2.147001 -0.344553 14 1 0 -1.112564 -1.300199 1.260406 15 1 0 1.112564 -1.300199 1.260406 16 1 0 1.328960 -2.147001 -0.344553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.440314 1.393260 0.000000 4 C 3.290018 2.871647 2.206601 0.000000 5 C 2.871647 2.857419 2.871647 1.393260 0.000000 6 C 2.206601 2.871647 3.290018 2.440314 1.393260 7 H 1.086988 2.150377 3.414711 4.186314 3.495556 8 H 2.125818 1.091105 2.125818 3.413407 3.228986 9 H 3.413407 3.228986 3.413407 2.125818 1.091105 10 H 2.468024 3.308434 3.526603 2.743530 2.141871 11 H 2.654527 3.495556 4.186314 3.414711 2.150377 12 H 1.086817 2.141871 2.743530 3.526603 3.308434 13 H 3.414711 2.150377 1.086988 2.654527 3.495556 14 H 2.743530 2.141871 1.086817 2.468024 3.308434 15 H 3.526603 3.308434 2.468024 1.086817 2.141871 16 H 4.186314 3.495556 2.654527 1.086988 2.150377 6 7 8 9 10 6 C 0.000000 7 H 2.654527 0.000000 8 H 3.413407 2.448907 0.000000 9 H 2.125818 3.819445 3.232232 0.000000 10 H 1.086817 3.042040 4.084628 3.080918 0.000000 11 H 1.086988 2.657920 3.819445 2.448907 1.827511 12 H 2.468024 1.827511 3.080918 4.084628 2.225128 13 H 4.186314 4.294002 2.448907 3.819445 4.518863 14 H 3.526603 3.808663 3.080918 4.084628 3.422465 15 H 2.743530 4.518863 4.084628 3.080918 2.600399 16 H 3.414711 5.050048 3.819445 2.448907 3.808663 11 12 13 14 15 11 H 0.000000 12 H 3.042040 0.000000 13 H 5.050048 3.808663 0.000000 14 H 4.518863 2.600399 1.827511 0.000000 15 H 3.808663 3.422465 3.042040 2.225128 0.000000 16 H 4.294002 4.518863 2.657920 3.042040 1.827511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220157 1.103301 0.176956 2 6 0 0.000000 1.428709 -0.411685 3 6 0 -1.220157 1.103301 0.176956 4 6 0 -1.220157 -1.103301 0.176956 5 6 0 0.000000 -1.428709 -0.411685 6 6 0 1.220157 -1.103301 0.176956 7 1 0 2.147001 1.328960 -0.344178 8 1 0 0.000000 1.616116 -1.486575 9 1 0 0.000000 -1.616116 -1.486575 10 1 0 1.300199 -1.112564 1.260782 11 1 0 2.147001 -1.328960 -0.344178 12 1 0 1.300199 1.112564 1.260782 13 1 0 -2.147001 1.328960 -0.344178 14 1 0 -1.300199 1.112564 1.260782 15 1 0 -1.300199 -1.112564 1.260782 16 1 0 -2.147001 -1.328960 -0.344178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423381 3.5666091 2.2800589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44914 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35434 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22866 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00840 0.09664 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13494 0.14028 0.17730 0.18747 0.19111 Alpha virt. eigenvalues -- 0.19578 0.23224 0.23471 0.26876 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48516 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55847 0.58267 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67155 0.70474 0.72819 Alpha virt. eigenvalues -- 0.78200 0.79552 0.83967 0.85405 0.87104 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89973 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94173 0.95472 0.98042 1.01386 1.09303 Alpha virt. eigenvalues -- 1.13659 1.21508 1.21834 1.27810 1.42536 Alpha virt. eigenvalues -- 1.52988 1.53096 1.53222 1.60675 1.64488 Alpha virt. eigenvalues -- 1.73587 1.78196 1.81273 1.86676 1.89414 Alpha virt. eigenvalues -- 1.96343 2.01957 2.05463 2.05798 2.06416 Alpha virt. eigenvalues -- 2.07100 2.13695 2.17971 2.25893 2.25982 Alpha virt. eigenvalues -- 2.30122 2.31341 2.35454 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56671 2.58138 2.76018 2.81147 2.85087 Alpha virt. eigenvalues -- 2.89327 4.11756 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092584 0.566517 -0.042811 -0.021180 -0.023301 0.107730 2 C 0.566517 4.723816 0.566517 -0.023301 -0.041531 -0.023301 3 C -0.042811 0.566517 5.092584 0.107730 -0.023301 -0.021180 4 C -0.021180 -0.023301 0.107730 5.092584 0.566517 -0.042811 5 C -0.023301 -0.041531 -0.023301 0.566517 4.723816 0.566517 6 C 0.107730 -0.023301 -0.021180 -0.042811 0.566517 5.092584 7 H 0.364832 -0.025873 0.005212 0.000207 0.000375 -0.007170 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013133 -0.001343 0.001184 -0.008937 -0.035405 0.370476 11 H -0.007170 0.000375 0.000207 0.005212 -0.025873 0.364832 12 H 0.370476 -0.035405 -0.008937 0.001184 -0.001343 -0.013133 13 H 0.005212 -0.025873 0.364832 -0.007170 0.000375 0.000207 14 H -0.008937 -0.035405 0.370476 -0.013133 -0.001343 0.001184 15 H 0.001184 -0.001343 -0.013133 0.370476 -0.035405 -0.008937 16 H 0.000207 0.000375 -0.007170 0.364832 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364832 -0.054234 0.000339 -0.013133 -0.007170 0.370476 2 C -0.025873 0.377107 -0.001128 -0.001343 0.000375 -0.035405 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000375 -0.001128 0.377107 -0.035405 -0.025873 -0.001343 6 C -0.007170 0.000339 -0.054234 0.370476 0.364832 -0.013133 7 H 0.567533 -0.007040 0.000054 0.000862 -0.001471 -0.041536 8 H -0.007040 0.617623 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617623 0.005751 -0.007040 -0.000052 10 H 0.000862 -0.000052 0.005751 0.575647 -0.041536 -0.003869 11 H -0.001471 0.000054 -0.007040 -0.041536 0.567533 0.000862 12 H -0.041536 0.005751 -0.000052 -0.003869 0.000862 0.575647 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035405 -0.001343 0.000375 3 C 0.364832 0.370476 -0.013133 -0.007170 4 C -0.007170 -0.013133 0.370476 0.364832 5 C 0.000375 -0.001343 -0.035405 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567533 -0.041536 0.000862 -0.001471 14 H -0.041536 0.575647 -0.003869 0.000862 15 H 0.000862 -0.003869 0.575647 -0.041536 16 H -0.001471 0.000862 -0.041536 0.567533 Mulliken charges: 1 1 C -0.338314 2 C -0.020205 3 C -0.338314 4 C -0.338314 5 C -0.020205 6 C -0.338314 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145594 11 H 0.144286 12 H 0.145594 13 H 0.144286 14 H 0.145594 15 H 0.145594 16 H 0.144286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096870 3 C -0.048435 4 C -0.048435 5 C 0.096870 6 C -0.048435 Electronic spatial extent (au): = 605.5837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5702 YY= -42.4788 ZZ= -35.6124 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3170 YY= -4.5917 ZZ= 2.2747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2158 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5444 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1386 YYYY= -436.1859 ZZZZ= -94.8144 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4754 XXZZ= -70.2645 YYZZ= -79.0202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251405980294D+02 E-N=-9.924286754972D+02 KE= 2.321693800394D+02 Symmetry A1 KE= 7.471345169323D+01 Symmetry A2 KE= 3.981795417645D+01 Symmetry B1 KE= 4.133573655638D+01 Symmetry B2 KE= 7.630223761330D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|STH13|08-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-1.1033007403,1.2201568948,0.176580547|C,-1.4287094724,0.,-0.412 0610353|C,-1.1033007403,-1.2201568948,0.176580547|C,1.1033007403,-1.22 01568948,0.176580547|C,1.4287094724,0.,-0.4120610353|C,1.1033007403,1. 2201568948,0.176580547|H,-1.3289601117,2.1470007568,-0.3445534162|H,-1 .6161160475,0.,-1.4869512228|H,1.6161160475,0.,-1.4869512228|H,1.11256 4029,1.3001992889,1.2604063501|H,1.3289601117,2.1470007568,-0.34455341 62|H,-1.112564029,1.3001992889,1.2604063501|H,-1.3289601117,-2.1470007 568,-0.3445534162|H,-1.112564029,-1.3001992889,1.2604063501|H,1.112564 029,-1.3001992889,1.2604063501|H,1.3289601117,-2.1470007568,-0.3445534 162||Version=EM64W-G09RevD.01|State=1-A1|HF=-234.543093|RMSD=8.536e-00 9|RMSF=1.540e-005|Dipole=0.,0.,0.0241741|Quadrupole=-3.4138189,1.72261 4,1.6912048,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 11:46:00 2015.