Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4876. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) scrf=check guess=tcheck geom=connectiv ity int=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,40=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=1,70=2,71=1,74=-5,75=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22023 1.10344 0.17705 C 0. 1.42826 -0.41177 C -1.22023 1.10344 0.17705 C -1.22023 -1.10344 0.17705 C 0. -1.42826 -0.41177 C 1.22023 -1.10344 0.17705 H 2.14687 1.32901 -0.34445 H 0. 1.61445 -1.48691 H 0. -1.61445 -1.48691 H 1.30037 -1.11373 1.26091 H 2.14687 -1.32901 -0.34445 H 1.30037 1.11373 1.26091 H -2.14687 1.32901 -0.34445 H -1.30037 1.11373 1.26091 H -1.30037 -1.11373 1.26091 H -2.14687 -1.32901 -0.34445 Add virtual bond connecting atoms C4 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.21D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 2.2069 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,12) 1.0869 estimate D2E/DX2 ! ! R5 R(2,3) 1.3933 estimate D2E/DX2 ! ! R6 R(2,8) 1.0911 estimate D2E/DX2 ! ! R7 R(3,4) 2.2069 estimate D2E/DX2 ! ! R8 R(3,13) 1.087 estimate D2E/DX2 ! ! R9 R(3,14) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.3933 estimate D2E/DX2 ! ! R11 R(4,15) 1.0869 estimate D2E/DX2 ! ! R12 R(4,16) 1.087 estimate D2E/DX2 ! ! R13 R(5,6) 1.3933 estimate D2E/DX2 ! ! R14 R(5,9) 1.0911 estimate D2E/DX2 ! ! R15 R(6,10) 1.0869 estimate D2E/DX2 ! ! R16 R(6,11) 1.087 estimate D2E/DX2 ! ! R17 R(10,12) 2.2275 estimate D2E/DX2 ! ! R18 R(14,15) 2.2275 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.4818 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7015 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.9351 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.9773 estimate D2E/DX2 ! ! A5 A(6,1,12) 90.5426 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.4327 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2817 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.1423 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.1423 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.4818 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.7015 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9351 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.9773 estimate D2E/DX2 ! ! A14 A(4,3,14) 90.5426 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.4327 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.4818 estimate D2E/DX2 ! ! A17 A(3,4,15) 90.5426 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.9773 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9351 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7015 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.4327 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.2817 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.1423 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.1423 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.4818 estimate D2E/DX2 ! ! A26 A(1,6,10) 90.5426 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.9773 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.9351 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.7015 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.4327 estimate D2E/DX2 ! ! A31 A(6,10,12) 89.4574 estimate D2E/DX2 ! ! A32 A(1,12,10) 89.4574 estimate D2E/DX2 ! ! A33 A(3,14,15) 89.4574 estimate D2E/DX2 ! ! A34 A(4,15,14) 89.4574 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.2131 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -94.26 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.6978 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.2247 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.0468 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 167.4801 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.9881 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.8702 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.8702 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.1416 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.9881 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.1416 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 105.7617 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -103.4295 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.2131 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.6978 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.0468 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 94.26 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -18.2247 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -167.4801 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 119.9881 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.8702 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.8702 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.1416 estimate D2E/DX2 ! ! D30 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -119.9881 estimate D2E/DX2 ! ! D32 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.1416 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -105.7617 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.0 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 103.4295 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.2131 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -94.26 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.0468 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 167.4801 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 176.6978 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 18.2247 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 105.7617 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -103.4295 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.2131 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.0468 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -176.6978 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 94.26 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -167.4801 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -18.2247 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -105.7617 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 103.4295 estimate D2E/DX2 ! ! D55 D(6,10,12,1) 0.0 estimate D2E/DX2 ! ! D56 D(3,14,15,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220227 1.103438 0.177050 2 6 0 0.000000 1.428256 -0.411766 3 6 0 -1.220227 1.103438 0.177050 4 6 0 -1.220227 -1.103438 0.177050 5 6 0 0.000000 -1.428256 -0.411766 6 6 0 1.220227 -1.103438 0.177050 7 1 0 2.146870 1.329011 -0.344454 8 1 0 0.000000 1.614446 -1.486906 9 1 0 0.000000 -1.614446 -1.486906 10 1 0 1.300366 -1.113731 1.260905 11 1 0 2.146870 -1.329011 -0.344454 12 1 0 1.300366 1.113731 1.260905 13 1 0 -2.146870 1.329011 -0.344454 14 1 0 -1.300366 1.113731 1.260905 15 1 0 -1.300366 -1.113731 1.260905 16 1 0 -2.146870 -1.329011 -0.344454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440454 1.393257 0.000000 4 C 3.290307 2.871434 2.206876 0.000000 5 C 2.871434 2.856512 2.871434 1.393257 0.000000 6 C 2.206876 2.871434 3.290307 2.440454 1.393257 7 H 1.086976 2.150217 3.414702 4.186421 3.495154 8 H 2.125755 1.091143 2.125755 3.412418 3.227067 9 H 3.412418 3.227067 3.412418 2.125755 1.091143 10 H 2.469211 3.309151 3.527601 2.743763 2.141893 11 H 2.654702 3.495154 4.186421 3.414702 2.150217 12 H 1.086862 2.141893 2.743763 3.527601 3.309151 13 H 3.414702 2.150217 1.086976 2.654702 3.495154 14 H 2.743763 2.141893 1.086862 2.469211 3.309151 15 H 3.527601 3.309151 2.469211 1.086862 2.141893 16 H 4.186421 3.495154 2.654702 1.086976 2.150217 6 7 8 9 10 6 C 0.000000 7 H 2.654702 0.000000 8 H 3.412418 2.448616 0.000000 9 H 2.125755 3.818139 3.228892 0.000000 10 H 1.086862 3.043146 4.084650 3.080930 0.000000 11 H 1.086976 2.658022 3.818139 2.448616 1.827592 12 H 2.469211 1.827592 3.080930 4.084650 2.227462 13 H 4.186421 4.293740 2.448616 3.818139 4.519690 14 H 3.527601 3.808800 3.080930 4.084650 3.424236 15 H 2.743763 4.519690 4.084650 3.080930 2.600732 16 H 3.414702 5.049880 3.818139 2.448616 3.808800 11 12 13 14 15 11 H 0.000000 12 H 3.043146 0.000000 13 H 5.049880 3.808800 0.000000 14 H 4.519690 2.600732 1.827592 0.000000 15 H 3.808800 3.424236 3.043146 2.227462 0.000000 16 H 4.293740 4.519690 2.658022 3.043146 1.827592 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 1.220227 1.103438 0.177050 2 6 0 0.000000 1.428256 -0.411766 3 6 0 -1.220227 1.103438 0.177050 4 6 0 -1.220227 -1.103438 0.177050 5 6 0 0.000000 -1.428256 -0.411766 6 6 0 1.220227 -1.103438 0.177050 7 1 0 2.146870 1.329011 -0.344454 8 1 0 0.000000 1.614446 -1.486906 9 1 0 0.000000 -1.614446 -1.486906 10 1 0 1.300366 -1.113731 1.260905 11 1 0 2.146870 -1.329011 -0.344454 12 1 0 1.300366 1.113731 1.260905 13 1 0 -2.146870 1.329011 -0.344454 14 1 0 -1.300366 1.113731 1.260905 15 1 0 -1.300366 -1.113731 1.260905 16 1 0 -2.146870 -1.329011 -0.344454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417562 3.5668408 2.2801486 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 225.1376346581 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) (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) 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) = -234.543078426 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0102 ********************************************************************** 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 -10.18443 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68436 -0.63891 Alpha occ. eigenvalues -- -0.56254 -0.52546 -0.47612 -0.44913 -0.43516 Alpha occ. eigenvalues -- -0.39887 -0.37903 -0.36753 -0.35434 -0.34035 Alpha occ. eigenvalues -- -0.33399 -0.22867 -0.21274 Alpha virt. eigenvalues -- 0.00175 0.00837 0.09664 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13491 0.14030 0.17732 0.18745 0.19103 Alpha virt. eigenvalues -- 0.19573 0.23225 0.23461 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36264 0.40849 0.48516 0.49952 0.54636 Alpha virt. eigenvalues -- 0.55118 0.55852 0.58264 0.60935 0.62017 Alpha virt. eigenvalues -- 0.64531 0.64816 0.67157 0.70476 0.72799 Alpha virt. eigenvalues -- 0.78195 0.79578 0.83957 0.85405 0.87101 Alpha virt. eigenvalues -- 0.87696 0.88166 0.89969 0.91134 0.92630 Alpha virt. eigenvalues -- 0.94157 0.95463 0.98035 1.01373 1.09290 Alpha virt. eigenvalues -- 1.13658 1.21529 1.21876 1.27800 1.42528 Alpha virt. eigenvalues -- 1.53000 1.53092 1.53241 1.60722 1.64516 Alpha virt. eigenvalues -- 1.73598 1.78199 1.81273 1.86675 1.89348 Alpha virt. eigenvalues -- 1.96338 2.01962 2.05473 2.05801 2.06391 Alpha virt. eigenvalues -- 2.07088 2.13696 2.17975 2.25895 2.25988 Alpha virt. eigenvalues -- 2.30122 2.31351 2.35470 2.50913 2.51904 Alpha virt. eigenvalues -- 2.56661 2.58142 2.76013 2.81134 2.85087 Alpha virt. eigenvalues -- 2.89320 4.11771 4.27095 4.29058 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092543 0.566554 -0.042825 -0.021169 -0.023321 0.107687 2 C 0.566554 4.723901 0.566554 -0.023321 -0.041595 -0.023321 3 C -0.042825 0.566554 5.092543 0.107687 -0.023321 -0.021169 4 C -0.021169 -0.023321 0.107687 5.092543 0.566554 -0.042825 5 C -0.023321 -0.041595 -0.023321 0.566554 4.723901 0.566554 6 C 0.107687 -0.023321 -0.021169 -0.042825 0.566554 5.092543 7 H 0.364831 -0.025883 0.005213 0.000206 0.000374 -0.007174 8 H -0.054239 0.377111 -0.054239 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054239 0.377111 -0.054239 10 H -0.013081 -0.001340 0.001181 -0.008937 -0.035404 0.370452 11 H -0.007174 0.000374 0.000206 0.005213 -0.025883 0.364831 12 H 0.370452 -0.035404 -0.008937 0.001181 -0.001340 -0.013081 13 H 0.005213 -0.025883 0.364831 -0.007174 0.000374 0.000206 14 H -0.008937 -0.035404 0.370452 -0.013081 -0.001340 0.001181 15 H 0.001181 -0.001340 -0.013081 0.370452 -0.035404 -0.008937 16 H 0.000206 0.000374 -0.007174 0.364831 -0.025883 0.005213 7 8 9 10 11 12 1 C 0.364831 -0.054239 0.000339 -0.013081 -0.007174 0.370452 2 C -0.025883 0.377111 -0.001129 -0.001340 0.000374 -0.035404 3 C 0.005213 -0.054239 0.000339 0.001181 0.000206 -0.008937 4 C 0.000206 0.000339 -0.054239 -0.008937 0.005213 0.001181 5 C 0.000374 -0.001129 0.377111 -0.035404 -0.025883 -0.001340 6 C -0.007174 0.000339 -0.054239 0.370452 0.364831 -0.013081 7 H 0.567545 -0.007044 0.000054 0.000859 -0.001468 -0.041530 8 H -0.007044 0.617665 -0.000314 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000314 0.617665 0.005752 -0.007044 -0.000051 10 H 0.000859 -0.000051 0.005752 0.575606 -0.041530 -0.003845 11 H -0.001468 0.000054 -0.007044 -0.041530 0.567545 0.000859 12 H -0.041530 0.005752 -0.000051 -0.003845 0.000859 0.575606 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.004999 15 H -0.000008 -0.000051 0.005752 0.004999 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007044 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008937 0.001181 0.000206 2 C -0.025883 -0.035404 -0.001340 0.000374 3 C 0.364831 0.370452 -0.013081 -0.007174 4 C -0.007174 -0.013081 0.370452 0.364831 5 C 0.000374 -0.001340 -0.035404 -0.025883 6 C 0.000206 0.001181 -0.008937 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007044 10 H -0.000008 -0.000173 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000173 -0.000008 13 H 0.567545 -0.041530 0.000859 -0.001468 14 H -0.041530 0.575606 -0.003845 0.000859 15 H 0.000859 -0.003845 0.575606 -0.041530 16 H -0.001468 0.000859 -0.041530 0.567545 Mulliken charges: 1 1 C -0.338261 2 C -0.020247 3 C -0.338261 4 C -0.338261 5 C -0.020247 6 C -0.338261 7 H 0.144287 8 H 0.117047 9 H 0.117047 10 H 0.145574 11 H 0.144287 12 H 0.145574 13 H 0.144287 14 H 0.145574 15 H 0.145574 16 H 0.144287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048400 2 C 0.096801 3 C -0.048400 4 C -0.048400 5 C 0.096801 6 C -0.048400 Electronic spatial extent (au): = 605.5874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5724 YY= -42.4786 ZZ= -35.6105 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3148 YY= -4.5914 ZZ= 2.2767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2151 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5470 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5220 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1841 YYYY= -436.1591 ZZZZ= -94.8367 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4641 XXZZ= -70.2673 YYZZ= -79.0161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251376346581D+02 E-N=-9.924227683008D+02 KE= 2.321690833052D+02 Symmetry A1 KE= 7.471358099873D+01 Symmetry A2 KE= 3.981749611992D+01 Symmetry B1 KE= 4.133585539100D+01 Symmetry B2 KE= 7.630215079554D+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 -0.000024296 0.000038319 -0.000000840 2 6 0.000000000 0.000055508 -0.000016977 3 6 0.000024296 0.000038319 -0.000000840 4 6 0.000024296 -0.000038319 -0.000000840 5 6 0.000000000 -0.000055508 -0.000016977 6 6 -0.000024296 -0.000038319 -0.000000840 7 1 0.000024467 -0.000043071 0.000017055 8 1 0.000000000 -0.000031712 0.000004548 9 1 0.000000000 0.000031712 0.000004548 10 1 -0.000005725 0.000051541 -0.000010000 11 1 0.000024467 0.000043071 0.000017055 12 1 -0.000005725 -0.000051541 -0.000010000 13 1 -0.000024467 -0.000043071 0.000017055 14 1 0.000005725 -0.000051541 -0.000010000 15 1 0.000005725 0.000051541 -0.000010000 16 1 -0.000024467 0.000043071 0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055508 RMS 0.000028564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056609 RMS 0.000016829 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00569 0.01221 0.02257 0.02290 0.03202 Eigenvalues --- 0.03412 0.03527 0.03797 0.04370 0.04381 Eigenvalues --- 0.04713 0.04743 0.05467 0.06104 0.06885 Eigenvalues --- 0.06893 0.06974 0.07726 0.07734 0.07881 Eigenvalues --- 0.08641 0.08832 0.09143 0.11201 0.14725 Eigenvalues --- 0.15207 0.15282 0.19848 0.32104 0.32411 Eigenvalues --- 0.34681 0.34681 0.35164 0.35164 0.35164 Eigenvalues --- 0.35164 0.35176 0.35177 0.38739 0.44219 Eigenvalues --- 0.45831 0.46757 RFO step: Lambda=-4.16070157D-07 EMin= 5.69421678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032854 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 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 2.63287 0.00000 0.00000 0.00000 0.00000 2.63288 R2 4.17039 -0.00001 0.00000 -0.00042 -0.00042 4.16998 R3 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R4 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R5 2.63287 0.00000 0.00000 0.00000 0.00000 2.63288 R6 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.17039 -0.00001 0.00000 -0.00042 -0.00042 4.16998 R8 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R9 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R10 2.63287 0.00000 0.00000 0.00000 0.00000 2.63288 R11 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R12 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R13 2.63287 0.00000 0.00000 0.00000 0.00000 2.63288 R14 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R16 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R17 4.20929 -0.00003 0.00000 -0.00101 -0.00101 4.20828 R18 4.20929 -0.00003 0.00000 -0.00101 -0.00101 4.20828 A1 1.80610 0.00001 0.00000 0.00005 0.00005 1.80615 A2 2.08918 0.00003 0.00000 0.00034 0.00034 2.08952 A3 2.07581 -0.00001 0.00000 -0.00006 -0.00006 2.07575 A4 1.77984 -0.00003 0.00000 -0.00042 -0.00042 1.77941 A5 1.58027 0.00000 0.00000 -0.00015 -0.00015 1.58012 A6 1.99723 0.00000 0.00000 -0.00003 -0.00003 1.99719 A7 2.13422 -0.00006 0.00000 -0.00031 -0.00031 2.13391 A8 2.04452 0.00003 0.00000 0.00007 0.00007 2.04459 A9 2.04452 0.00003 0.00000 0.00007 0.00007 2.04459 A10 1.80610 0.00001 0.00000 0.00005 0.00005 1.80615 A11 2.08918 0.00003 0.00000 0.00034 0.00034 2.08952 A12 2.07581 -0.00001 0.00000 -0.00006 -0.00006 2.07575 A13 1.77984 -0.00003 0.00000 -0.00042 -0.00042 1.77941 A14 1.58027 0.00000 0.00000 -0.00015 -0.00015 1.58012 A15 1.99723 0.00000 0.00000 -0.00003 -0.00003 1.99719 A16 1.80610 0.00001 0.00000 0.00005 0.00005 1.80615 A17 1.58027 0.00000 0.00000 -0.00015 -0.00015 1.58012 A18 1.77984 -0.00003 0.00000 -0.00042 -0.00042 1.77941 A19 2.07581 -0.00001 0.00000 -0.00006 -0.00006 2.07575 A20 2.08918 0.00003 0.00000 0.00034 0.00034 2.08952 A21 1.99723 0.00000 0.00000 -0.00003 -0.00003 1.99719 A22 2.13422 -0.00006 0.00000 -0.00031 -0.00031 2.13391 A23 2.04452 0.00003 0.00000 0.00007 0.00007 2.04459 A24 2.04452 0.00003 0.00000 0.00007 0.00007 2.04459 A25 1.80610 0.00001 0.00000 0.00005 0.00005 1.80615 A26 1.58027 0.00000 0.00000 -0.00015 -0.00015 1.58012 A27 1.77984 -0.00003 0.00000 -0.00042 -0.00042 1.77941 A28 2.07581 -0.00001 0.00000 -0.00006 -0.00006 2.07575 A29 2.08918 0.00003 0.00000 0.00034 0.00034 2.08952 A30 1.99723 0.00000 0.00000 -0.00003 -0.00003 1.99719 A31 1.56133 0.00000 0.00000 0.00015 0.00015 1.56147 A32 1.56133 0.00000 0.00000 0.00015 0.00015 1.56147 A33 1.56133 0.00000 0.00000 0.00015 0.00015 1.56147 A34 1.56133 0.00000 0.00000 0.00015 0.00015 1.56147 D1 1.12073 0.00001 0.00000 0.00006 0.00006 1.12079 D2 -1.64515 0.00002 0.00000 0.00052 0.00052 -1.64463 D3 3.08396 -0.00001 0.00000 -0.00027 -0.00027 3.08369 D4 0.31808 0.00000 0.00000 0.00019 0.00019 0.31827 D5 -0.59423 0.00001 0.00000 0.00022 0.00022 -0.59401 D6 2.92308 0.00002 0.00000 0.00068 0.00068 2.92376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09419 0.00001 0.00000 0.00010 0.00010 -2.09409 D9 2.17940 0.00002 0.00000 0.00021 0.00021 2.17961 D10 -2.17940 -0.00002 0.00000 -0.00021 -0.00021 -2.17961 D11 2.00960 -0.00001 0.00000 -0.00012 -0.00012 2.00948 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09419 -0.00001 0.00000 -0.00010 -0.00010 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00960 0.00001 0.00000 0.00012 0.00012 -2.00948 D16 1.84589 0.00001 0.00000 -0.00003 -0.00003 1.84586 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80519 0.00004 0.00000 0.00054 0.00054 -1.80464 D19 -1.12073 -0.00001 0.00000 -0.00006 -0.00006 -1.12079 D20 -3.08396 0.00001 0.00000 0.00027 0.00027 -3.08369 D21 0.59423 -0.00001 0.00000 -0.00022 -0.00022 0.59401 D22 1.64515 -0.00002 0.00000 -0.00052 -0.00052 1.64463 D23 -0.31808 0.00000 0.00000 -0.00019 -0.00019 -0.31827 D24 -2.92308 -0.00002 0.00000 -0.00068 -0.00068 -2.92376 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09419 -0.00001 0.00000 -0.00010 -0.00010 2.09409 D27 -2.17940 -0.00002 0.00000 -0.00021 -0.00021 -2.17961 D28 2.17940 0.00002 0.00000 0.00021 0.00021 2.17961 D29 -2.00960 0.00001 0.00000 0.00012 0.00012 -2.00948 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09419 0.00001 0.00000 0.00010 0.00010 -2.09409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00960 -0.00001 0.00000 -0.00012 -0.00012 2.00948 D34 -1.84589 -0.00001 0.00000 0.00003 0.00003 -1.84586 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80519 -0.00004 0.00000 -0.00054 -0.00054 1.80464 D37 1.12073 0.00001 0.00000 0.00006 0.00006 1.12079 D38 -1.64515 0.00002 0.00000 0.00052 0.00052 -1.64463 D39 -0.59423 0.00001 0.00000 0.00022 0.00022 -0.59401 D40 2.92308 0.00002 0.00000 0.00068 0.00068 2.92376 D41 3.08396 -0.00001 0.00000 -0.00027 -0.00027 3.08369 D42 0.31808 0.00000 0.00000 0.00019 0.00019 0.31827 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84589 0.00001 0.00000 -0.00003 -0.00003 1.84586 D45 -1.80519 0.00004 0.00000 0.00054 0.00054 -1.80464 D46 -1.12073 -0.00001 0.00000 -0.00006 -0.00006 -1.12079 D47 0.59423 -0.00001 0.00000 -0.00022 -0.00022 0.59401 D48 -3.08396 0.00001 0.00000 0.00027 0.00027 -3.08369 D49 1.64515 -0.00002 0.00000 -0.00052 -0.00052 1.64463 D50 -2.92308 -0.00002 0.00000 -0.00068 -0.00068 -2.92376 D51 -0.31808 0.00000 0.00000 -0.00019 -0.00019 -0.31827 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84589 -0.00001 0.00000 0.00003 0.00003 -1.84586 D54 1.80519 -0.00004 0.00000 -0.00054 -0.00054 1.80464 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001059 0.000060 NO RMS Displacement 0.000329 0.000040 NO Predicted change in Energy=-2.080299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220124 1.103328 0.177029 2 6 0 0.000000 1.428220 -0.411960 3 6 0 -1.220124 1.103328 0.177029 4 6 0 -1.220124 -1.103328 0.177029 5 6 0 0.000000 -1.428220 -0.411960 6 6 0 1.220124 -1.103328 0.177029 7 1 0 2.147044 1.328451 -0.344191 8 1 0 0.000000 1.613958 -1.487163 9 1 0 0.000000 -1.613958 -1.487163 10 1 0 1.299997 -1.113463 1.260889 11 1 0 2.147044 -1.328451 -0.344191 12 1 0 1.299997 1.113463 1.260889 13 1 0 -2.147044 1.328451 -0.344191 14 1 0 -1.299997 1.113463 1.260889 15 1 0 -1.299997 -1.113463 1.260889 16 1 0 -2.147044 -1.328451 -0.344191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393258 0.000000 3 C 2.440249 1.393258 0.000000 4 C 3.290007 2.871297 2.206656 0.000000 5 C 2.871297 2.856440 2.871297 1.393258 0.000000 6 C 2.206656 2.871297 3.290007 2.440249 1.393258 7 H 1.086982 2.150429 3.414699 4.186053 3.494799 8 H 2.125790 1.091128 2.125790 3.412020 3.226594 9 H 3.412020 3.226594 3.412020 2.125790 1.091128 10 H 2.468865 3.308862 3.527028 2.743331 2.141842 11 H 2.654128 3.494799 4.186053 3.414699 2.150429 12 H 1.086846 2.141842 2.743331 3.527028 3.308862 13 H 3.414699 2.150429 1.086982 2.654128 3.494799 14 H 2.743331 2.141842 1.086846 2.468865 3.308862 15 H 3.527028 3.308862 2.468865 1.086846 2.141842 16 H 4.186053 3.494799 2.654128 1.086982 2.150429 6 7 8 9 10 6 C 0.000000 7 H 2.654128 0.000000 8 H 3.412020 2.449020 0.000000 9 H 2.125790 3.817585 3.227916 0.000000 10 H 1.086846 3.042485 4.084190 3.080954 0.000000 11 H 1.086982 2.656902 3.817585 2.449020 1.827564 12 H 2.468865 1.827564 3.080954 4.084190 2.226926 13 H 4.186053 4.294087 2.449020 3.817585 4.518995 14 H 3.527028 3.808489 3.080954 4.084190 3.423327 15 H 2.743331 4.518995 4.084190 3.080954 2.599994 16 H 3.414699 5.049585 3.817585 2.449020 3.808489 11 12 13 14 15 11 H 0.000000 12 H 3.042485 0.000000 13 H 5.049585 3.808489 0.000000 14 H 4.518995 2.599994 1.827564 0.000000 15 H 3.808489 3.423327 3.042485 2.226926 0.000000 16 H 4.294087 4.518995 2.656902 3.042485 1.827564 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 1.220124 1.103328 0.177080 2 6 0 0.000000 1.428220 -0.411909 3 6 0 -1.220124 1.103328 0.177080 4 6 0 -1.220124 -1.103328 0.177080 5 6 0 0.000000 -1.428220 -0.411909 6 6 0 1.220124 -1.103328 0.177080 7 1 0 2.147044 1.328451 -0.344139 8 1 0 0.000000 1.613958 -1.487112 9 1 0 0.000000 -1.613958 -1.487112 10 1 0 1.299997 -1.113463 1.260940 11 1 0 2.147044 -1.328451 -0.344139 12 1 0 1.299997 1.113463 1.260940 13 1 0 -2.147044 1.328451 -0.344139 14 1 0 -1.299997 1.113463 1.260940 15 1 0 -1.299997 -1.113463 1.260940 16 1 0 -2.147044 -1.328451 -0.344139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421010 3.5673861 2.2805454 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 225.1483439991 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) = -234.543078727 A.U. after 7 cycles NFock= 7 Conv=0.10D-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 -0.000006095 0.000020660 -0.000006009 2 6 0.000000000 0.000033765 -0.000004457 3 6 0.000006095 0.000020660 -0.000006009 4 6 0.000006095 -0.000020660 -0.000006009 5 6 0.000000000 -0.000033765 -0.000004457 6 6 -0.000006095 -0.000020660 -0.000006009 7 1 0.000005483 -0.000020376 0.000008361 8 1 0.000000000 -0.000010778 0.000000341 9 1 0.000000000 0.000010778 0.000000341 10 1 -0.000003361 0.000029550 -0.000000294 11 1 0.000005483 0.000020376 0.000008361 12 1 -0.000003361 -0.000029550 -0.000000294 13 1 -0.000005483 -0.000020376 0.000008361 14 1 0.000003361 -0.000029550 -0.000000294 15 1 0.000003361 0.000029550 -0.000000294 16 1 -0.000005483 0.000020376 0.000008361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033765 RMS 0.000014543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029358 RMS 0.000008002 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.01D-07 DEPred=-2.08D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 3.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00569 0.01221 0.01921 0.02290 0.02690 Eigenvalues --- 0.03381 0.03412 0.03797 0.04368 0.04380 Eigenvalues --- 0.04523 0.04711 0.05467 0.06104 0.06270 Eigenvalues --- 0.06894 0.06977 0.07735 0.07748 0.07882 Eigenvalues --- 0.08641 0.08832 0.09063 0.11199 0.14722 Eigenvalues --- 0.15205 0.15282 0.18454 0.32102 0.32410 Eigenvalues --- 0.34681 0.34683 0.35157 0.35164 0.35164 Eigenvalues --- 0.35164 0.35176 0.35337 0.38738 0.44218 Eigenvalues --- 0.45830 0.46757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.15619812D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80928 -0.80928 Iteration 1 RMS(Cart)= 0.00025322 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R2 4.16998 0.00000 -0.00034 0.00010 -0.00024 4.16974 R3 2.05410 0.00000 0.00001 -0.00003 -0.00002 2.05408 R4 2.05384 0.00000 -0.00002 0.00002 -0.00001 2.05384 R5 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R6 2.06193 0.00000 -0.00002 0.00001 -0.00001 2.06192 R7 4.16998 0.00000 -0.00034 0.00010 -0.00024 4.16974 R8 2.05410 0.00000 0.00001 -0.00003 -0.00002 2.05408 R9 2.05384 0.00000 -0.00002 0.00002 -0.00001 2.05384 R10 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R11 2.05384 0.00000 -0.00002 0.00002 -0.00001 2.05384 R12 2.05410 0.00000 0.00001 -0.00003 -0.00002 2.05408 R13 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R14 2.06193 0.00000 -0.00002 0.00001 -0.00001 2.06192 R15 2.05384 0.00000 -0.00002 0.00002 -0.00001 2.05384 R16 2.05410 0.00000 0.00001 -0.00003 -0.00002 2.05408 R17 4.20828 -0.00002 -0.00082 -0.00021 -0.00103 4.20725 R18 4.20828 -0.00002 -0.00082 -0.00021 -0.00103 4.20725 A1 1.80615 0.00001 0.00004 0.00007 0.00012 1.80627 A2 2.08952 0.00001 0.00027 0.00000 0.00027 2.08979 A3 2.07575 -0.00001 -0.00005 -0.00002 -0.00007 2.07568 A4 1.77941 -0.00001 -0.00034 -0.00001 -0.00035 1.77906 A5 1.58012 0.00000 -0.00012 -0.00007 -0.00019 1.57993 A6 1.99719 0.00000 -0.00003 0.00002 -0.00001 1.99719 A7 2.13391 -0.00003 -0.00025 -0.00003 -0.00028 2.13363 A8 2.04459 0.00001 0.00006 0.00001 0.00007 2.04466 A9 2.04459 0.00001 0.00006 0.00001 0.00007 2.04466 A10 1.80615 0.00001 0.00004 0.00007 0.00012 1.80627 A11 2.08952 0.00001 0.00027 0.00000 0.00027 2.08979 A12 2.07575 -0.00001 -0.00005 -0.00002 -0.00007 2.07568 A13 1.77941 -0.00001 -0.00034 -0.00001 -0.00035 1.77906 A14 1.58012 0.00000 -0.00012 -0.00007 -0.00019 1.57993 A15 1.99719 0.00000 -0.00003 0.00002 -0.00001 1.99719 A16 1.80615 0.00001 0.00004 0.00007 0.00012 1.80627 A17 1.58012 0.00000 -0.00012 -0.00007 -0.00019 1.57993 A18 1.77941 -0.00001 -0.00034 -0.00001 -0.00035 1.77906 A19 2.07575 -0.00001 -0.00005 -0.00002 -0.00007 2.07568 A20 2.08952 0.00001 0.00027 0.00000 0.00027 2.08979 A21 1.99719 0.00000 -0.00003 0.00002 -0.00001 1.99719 A22 2.13391 -0.00003 -0.00025 -0.00003 -0.00028 2.13363 A23 2.04459 0.00001 0.00006 0.00001 0.00007 2.04466 A24 2.04459 0.00001 0.00006 0.00001 0.00007 2.04466 A25 1.80615 0.00001 0.00004 0.00007 0.00012 1.80627 A26 1.58012 0.00000 -0.00012 -0.00007 -0.00019 1.57993 A27 1.77941 -0.00001 -0.00034 -0.00001 -0.00035 1.77906 A28 2.07575 -0.00001 -0.00005 -0.00002 -0.00007 2.07568 A29 2.08952 0.00001 0.00027 0.00000 0.00027 2.08979 A30 1.99719 0.00000 -0.00003 0.00002 -0.00001 1.99719 A31 1.56147 0.00000 0.00012 0.00007 0.00019 1.56166 A32 1.56147 0.00000 0.00012 0.00007 0.00019 1.56166 A33 1.56147 0.00000 0.00012 0.00007 0.00019 1.56166 A34 1.56147 0.00000 0.00012 0.00007 0.00019 1.56166 D1 1.12079 0.00000 0.00005 -0.00014 -0.00009 1.12070 D2 -1.64463 0.00000 0.00042 -0.00008 0.00034 -1.64429 D3 3.08369 -0.00001 -0.00022 -0.00010 -0.00031 3.08338 D4 0.31827 0.00000 0.00016 -0.00004 0.00011 0.31839 D5 -0.59401 0.00000 0.00018 -0.00009 0.00009 -0.59392 D6 2.92376 0.00001 0.00055 -0.00003 0.00052 2.92427 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00001 0.00008 0.00003 0.00010 -2.09399 D9 2.17961 0.00001 0.00017 0.00002 0.00020 2.17981 D10 -2.17961 -0.00001 -0.00017 -0.00002 -0.00020 -2.17981 D11 2.00948 0.00000 -0.00009 0.00000 -0.00009 2.00939 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 -0.00001 -0.00008 -0.00003 -0.00010 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00948 0.00000 0.00009 0.00000 0.00009 -2.00939 D16 1.84586 0.00001 -0.00003 0.00004 0.00001 1.84587 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80464 0.00002 0.00044 0.00004 0.00048 -1.80416 D19 -1.12079 0.00000 -0.00005 0.00014 0.00009 -1.12070 D20 -3.08369 0.00001 0.00022 0.00010 0.00031 -3.08338 D21 0.59401 0.00000 -0.00018 0.00009 -0.00009 0.59392 D22 1.64463 0.00000 -0.00042 0.00008 -0.00034 1.64429 D23 -0.31827 0.00000 -0.00016 0.00004 -0.00011 -0.31839 D24 -2.92376 -0.00001 -0.00055 0.00003 -0.00052 -2.92427 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09409 -0.00001 -0.00008 -0.00003 -0.00010 2.09399 D27 -2.17961 -0.00001 -0.00017 -0.00002 -0.00020 -2.17981 D28 2.17961 0.00001 0.00017 0.00002 0.00020 2.17981 D29 -2.00948 0.00000 0.00009 0.00000 0.00009 -2.00939 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09409 0.00001 0.00008 0.00003 0.00010 -2.09399 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00948 0.00000 -0.00009 0.00000 -0.00009 2.00939 D34 -1.84586 -0.00001 0.00003 -0.00004 -0.00001 -1.84587 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80464 -0.00002 -0.00044 -0.00004 -0.00048 1.80416 D37 1.12079 0.00000 0.00005 -0.00014 -0.00009 1.12070 D38 -1.64463 0.00000 0.00042 -0.00008 0.00034 -1.64429 D39 -0.59401 0.00000 0.00018 -0.00009 0.00009 -0.59392 D40 2.92376 0.00001 0.00055 -0.00003 0.00052 2.92427 D41 3.08369 -0.00001 -0.00022 -0.00010 -0.00031 3.08338 D42 0.31827 0.00000 0.00016 -0.00004 0.00011 0.31839 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84586 0.00001 -0.00003 0.00004 0.00001 1.84587 D45 -1.80464 0.00002 0.00044 0.00004 0.00048 -1.80416 D46 -1.12079 0.00000 -0.00005 0.00014 0.00009 -1.12070 D47 0.59401 0.00000 -0.00018 0.00009 -0.00009 0.59392 D48 -3.08369 0.00001 0.00022 0.00010 0.00031 -3.08338 D49 1.64463 0.00000 -0.00042 0.00008 -0.00034 1.64429 D50 -2.92376 -0.00001 -0.00055 0.00003 -0.00052 -2.92427 D51 -0.31827 0.00000 -0.00016 0.00004 -0.00011 -0.31839 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84586 -0.00001 0.00003 -0.00004 -0.00001 -1.84587 D54 1.80464 -0.00002 -0.00044 -0.00004 -0.00048 1.80416 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000830 0.000060 NO RMS Displacement 0.000253 0.000040 NO Predicted change in Energy=-8.577011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220030 1.103265 0.176996 2 6 0 0.000000 1.428315 -0.412102 3 6 0 -1.220030 1.103265 0.176996 4 6 0 -1.220030 -1.103265 0.176996 5 6 0 0.000000 -1.428315 -0.412102 6 6 0 1.220030 -1.103265 0.176996 7 1 0 2.147166 1.328012 -0.343981 8 1 0 0.000000 1.613804 -1.487341 9 1 0 0.000000 -1.613804 -1.487341 10 1 0 1.299677 -1.113190 1.260871 11 1 0 2.147166 -1.328012 -0.343981 12 1 0 1.299677 1.113190 1.260871 13 1 0 -2.147166 1.328012 -0.343981 14 1 0 -1.299677 1.113190 1.260871 15 1 0 -1.299677 -1.113190 1.260871 16 1 0 -2.147166 -1.328012 -0.343981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393258 0.000000 3 C 2.440060 1.393258 0.000000 4 C 3.289782 2.871307 2.206529 0.000000 5 C 2.871307 2.856630 2.871307 1.393258 0.000000 6 C 2.206529 2.871307 3.289782 2.440060 1.393258 7 H 1.086972 2.150587 3.414665 4.185753 3.494610 8 H 2.125827 1.091121 2.125827 3.411884 3.226551 9 H 3.411884 3.226551 3.411884 2.125827 1.091121 10 H 2.468563 3.308663 3.526526 2.742957 2.141800 11 H 2.653696 3.494610 4.185753 3.414665 2.150587 12 H 1.086844 2.141800 2.742957 3.526526 3.308663 13 H 3.414665 2.150587 1.086972 2.653696 3.494610 14 H 2.742957 2.141800 1.086844 2.468563 3.308663 15 H 3.526526 3.308663 2.468563 1.086844 2.141800 16 H 4.185753 3.494610 2.653696 1.086972 2.150587 6 7 8 9 10 6 C 0.000000 7 H 2.653696 0.000000 8 H 3.411884 2.449341 0.000000 9 H 2.125827 3.817313 3.227609 0.000000 10 H 1.086844 3.041916 4.083912 3.080982 0.000000 11 H 1.086972 2.656024 3.817313 2.449341 1.827549 12 H 2.468563 1.827549 3.080982 4.083912 2.226381 13 H 4.185753 4.294332 2.449341 3.817313 4.518379 14 H 3.526526 3.808205 3.080982 4.083912 3.422487 15 H 2.742957 4.518379 4.083912 3.080982 2.599355 16 H 3.414665 5.049331 3.817313 2.449341 3.808205 11 12 13 14 15 11 H 0.000000 12 H 3.041916 0.000000 13 H 5.049331 3.808205 0.000000 14 H 4.518379 2.599355 1.827549 0.000000 15 H 3.808205 3.422487 3.041916 2.226381 0.000000 16 H 4.294332 4.518379 2.656024 3.041916 1.827549 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 1.220030 1.103265 0.177092 2 6 0 0.000000 1.428315 -0.412006 3 6 0 -1.220030 1.103265 0.177092 4 6 0 -1.220030 -1.103265 0.177092 5 6 0 0.000000 -1.428315 -0.412006 6 6 0 1.220030 -1.103265 0.177092 7 1 0 2.147166 1.328012 -0.343884 8 1 0 0.000000 1.613804 -1.487244 9 1 0 0.000000 -1.613804 -1.487244 10 1 0 1.299677 -1.113190 1.260968 11 1 0 2.147166 -1.328012 -0.343884 12 1 0 1.299677 1.113190 1.260968 13 1 0 -2.147166 1.328012 -0.343884 14 1 0 -1.299677 1.113190 1.260968 15 1 0 -1.299677 -1.113190 1.260968 16 1 0 -2.147166 -1.328012 -0.343884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424850 3.5675338 2.2807579 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 225.1545879145 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) = -234.543078816 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 0.000005516 0.000004441 0.000003165 2 6 0.000000000 -0.000006361 -0.000003451 3 6 -0.000005516 0.000004441 0.000003165 4 6 -0.000005516 -0.000004441 0.000003165 5 6 0.000000000 0.000006361 -0.000003451 6 6 0.000005516 -0.000004441 0.000003165 7 1 -0.000000921 0.000001255 -0.000001172 8 1 0.000000000 0.000004784 0.000000195 9 1 0.000000000 -0.000004784 0.000000195 10 1 -0.000000282 0.000010857 -0.000000366 11 1 -0.000000921 -0.000001255 -0.000001172 12 1 -0.000000282 -0.000010857 -0.000000366 13 1 0.000000921 0.000001255 -0.000001172 14 1 0.000000282 -0.000010857 -0.000000366 15 1 0.000000282 0.000010857 -0.000000366 16 1 0.000000921 -0.000001255 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010857 RMS 0.000004279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007923 RMS 0.000001815 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.88D-08 DEPred=-8.58D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00569 0.01221 0.01852 0.02290 0.02487 Eigenvalues --- 0.03412 0.03421 0.03798 0.04366 0.04379 Eigenvalues --- 0.04627 0.04709 0.05467 0.06104 0.06254 Eigenvalues --- 0.06895 0.06979 0.07737 0.07759 0.07883 Eigenvalues --- 0.08641 0.08832 0.09539 0.11197 0.14718 Eigenvalues --- 0.15203 0.15282 0.18676 0.32101 0.32410 Eigenvalues --- 0.34681 0.34689 0.35155 0.35164 0.35164 Eigenvalues --- 0.35164 0.35176 0.35336 0.38739 0.44218 Eigenvalues --- 0.45829 0.46804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01908 -0.00379 -0.01530 Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63288 R2 4.16974 0.00000 -0.00001 -0.00004 -0.00005 4.16969 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63288 0.00000 0.00000 0.00001 0.00001 2.63288 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16974 0.00000 -0.00001 -0.00004 -0.00005 4.16969 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63288 0.00000 0.00000 0.00001 0.00001 2.63288 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63288 0.00000 0.00000 0.00001 0.00001 2.63288 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R17 4.20725 -0.00001 -0.00004 -0.00023 -0.00026 4.20699 R18 4.20725 -0.00001 -0.00004 -0.00023 -0.00026 4.20699 A1 1.80627 0.00000 0.00000 0.00000 0.00001 1.80628 A2 2.08979 0.00000 0.00001 0.00000 0.00001 2.08980 A3 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A4 1.77906 0.00000 -0.00001 0.00002 0.00000 1.77907 A5 1.57993 0.00000 -0.00001 -0.00005 -0.00005 1.57988 A6 1.99719 0.00000 0.00000 0.00001 0.00001 1.99720 A7 2.13363 0.00000 -0.00001 0.00001 0.00000 2.13363 A8 2.04466 0.00000 0.00000 0.00000 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00000 0.00001 2.04467 A10 1.80627 0.00000 0.00000 0.00000 0.00001 1.80628 A11 2.08979 0.00000 0.00001 0.00000 0.00001 2.08980 A12 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A13 1.77906 0.00000 -0.00001 0.00002 0.00000 1.77907 A14 1.57993 0.00000 -0.00001 -0.00005 -0.00005 1.57988 A15 1.99719 0.00000 0.00000 0.00001 0.00001 1.99720 A16 1.80627 0.00000 0.00000 0.00000 0.00001 1.80628 A17 1.57993 0.00000 -0.00001 -0.00005 -0.00005 1.57988 A18 1.77906 0.00000 -0.00001 0.00002 0.00000 1.77907 A19 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A20 2.08979 0.00000 0.00001 0.00000 0.00001 2.08980 A21 1.99719 0.00000 0.00000 0.00001 0.00001 1.99720 A22 2.13363 0.00000 -0.00001 0.00001 0.00000 2.13363 A23 2.04466 0.00000 0.00000 0.00000 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00000 0.00001 2.04467 A25 1.80627 0.00000 0.00000 0.00000 0.00001 1.80628 A26 1.57993 0.00000 -0.00001 -0.00005 -0.00005 1.57988 A27 1.77906 0.00000 -0.00001 0.00002 0.00000 1.77907 A28 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A29 2.08979 0.00000 0.00001 0.00000 0.00001 2.08980 A30 1.99719 0.00000 0.00000 0.00001 0.00001 1.99720 A31 1.56166 0.00000 0.00001 0.00005 0.00005 1.56172 A32 1.56166 0.00000 0.00001 0.00005 0.00005 1.56172 A33 1.56166 0.00000 0.00001 0.00005 0.00005 1.56172 A34 1.56166 0.00000 0.00001 0.00005 0.00005 1.56172 D1 1.12070 0.00000 0.00000 -0.00002 -0.00002 1.12069 D2 -1.64429 0.00000 0.00001 -0.00008 -0.00007 -1.64436 D3 3.08338 0.00000 -0.00001 0.00001 0.00000 3.08338 D4 0.31839 0.00000 0.00001 -0.00006 -0.00006 0.31833 D5 -0.59392 0.00000 0.00001 0.00004 0.00004 -0.59388 D6 2.92427 0.00000 0.00002 -0.00003 -0.00001 2.92426 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 0.00001 0.00001 -2.09398 D9 2.17981 0.00000 0.00001 0.00001 0.00001 2.17982 D10 -2.17981 0.00000 -0.00001 -0.00001 -0.00001 -2.17982 D11 2.00939 0.00000 0.00000 0.00000 0.00000 2.00939 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00939 0.00000 0.00000 0.00000 0.00000 -2.00939 D16 1.84587 0.00000 0.00000 -0.00002 -0.00002 1.84585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80416 0.00000 0.00002 0.00000 0.00002 -1.80414 D19 -1.12070 0.00000 0.00000 0.00002 0.00002 -1.12069 D20 -3.08338 0.00000 0.00001 -0.00001 0.00000 -3.08338 D21 0.59392 0.00000 -0.00001 -0.00004 -0.00004 0.59388 D22 1.64429 0.00000 -0.00001 0.00008 0.00007 1.64436 D23 -0.31839 0.00000 -0.00001 0.00006 0.00006 -0.31833 D24 -2.92427 0.00000 -0.00002 0.00003 0.00001 -2.92426 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 D27 -2.17981 0.00000 -0.00001 -0.00001 -0.00001 -2.17982 D28 2.17981 0.00000 0.00001 0.00001 0.00001 2.17982 D29 -2.00939 0.00000 0.00000 0.00000 0.00000 -2.00939 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09399 0.00000 0.00000 0.00001 0.00001 -2.09398 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00939 0.00000 0.00000 0.00000 0.00000 2.00939 D34 -1.84587 0.00000 0.00000 0.00002 0.00002 -1.84585 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80416 0.00000 -0.00002 0.00000 -0.00002 1.80414 D37 1.12070 0.00000 0.00000 -0.00002 -0.00002 1.12069 D38 -1.64429 0.00000 0.00001 -0.00008 -0.00007 -1.64436 D39 -0.59392 0.00000 0.00001 0.00004 0.00004 -0.59388 D40 2.92427 0.00000 0.00002 -0.00003 -0.00001 2.92426 D41 3.08338 0.00000 -0.00001 0.00001 0.00000 3.08338 D42 0.31839 0.00000 0.00001 -0.00006 -0.00006 0.31833 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84587 0.00000 0.00000 -0.00002 -0.00002 1.84585 D45 -1.80416 0.00000 0.00002 0.00000 0.00002 -1.80414 D46 -1.12070 0.00000 0.00000 0.00002 0.00002 -1.12069 D47 0.59392 0.00000 -0.00001 -0.00004 -0.00004 0.59388 D48 -3.08338 0.00000 0.00001 -0.00001 0.00000 -3.08338 D49 1.64429 0.00000 -0.00001 0.00008 0.00007 1.64436 D50 -2.92427 0.00000 -0.00002 0.00003 0.00001 -2.92426 D51 -0.31839 0.00000 -0.00001 0.00006 0.00006 -0.31833 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84587 0.00000 0.00000 0.00002 0.00002 -1.84585 D54 1.80416 0.00000 -0.00002 0.00000 -0.00002 1.80414 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000130 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-3.285591D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220035 1.103252 0.176991 2 6 0 0.000000 1.428313 -0.412102 3 6 0 -1.220035 1.103252 0.176991 4 6 0 -1.220035 -1.103252 0.176991 5 6 0 0.000000 -1.428313 -0.412102 6 6 0 1.220035 -1.103252 0.176991 7 1 0 2.147175 1.328002 -0.343977 8 1 0 0.000000 1.613873 -1.487329 9 1 0 0.000000 -1.613873 -1.487329 10 1 0 1.299676 -1.113121 1.260867 11 1 0 2.147175 -1.328002 -0.343977 12 1 0 1.299676 1.113121 1.260867 13 1 0 -2.147175 1.328002 -0.343977 14 1 0 -1.299676 1.113121 1.260867 15 1 0 -1.299676 -1.113121 1.260867 16 1 0 -2.147175 -1.328002 -0.343977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.440070 1.393263 0.000000 4 C 3.289772 2.871295 2.206504 0.000000 5 C 2.871295 2.856625 2.871295 1.393263 0.000000 6 C 2.206504 2.871295 3.289772 2.440070 1.393263 7 H 1.086972 2.150596 3.414678 4.185750 3.494606 8 H 2.125837 1.091121 2.125837 3.411922 3.226609 9 H 3.411922 3.226609 3.411922 2.125837 1.091121 10 H 2.468489 3.308605 3.526477 2.742960 2.141805 11 H 2.653675 3.494606 4.185750 3.414678 2.150596 12 H 1.086842 2.141805 2.742960 3.526477 3.308605 13 H 3.414678 2.150596 1.086972 2.653675 3.494606 14 H 2.742960 2.141805 1.086842 2.468489 3.308605 15 H 3.526477 3.308605 2.468489 1.086842 2.141805 16 H 4.185750 3.494606 2.653675 1.086972 2.150596 6 7 8 9 10 6 C 0.000000 7 H 2.653675 0.000000 8 H 3.411922 2.449355 0.000000 9 H 2.125837 3.817361 3.227745 0.000000 10 H 1.086842 3.041851 4.083900 3.080989 0.000000 11 H 1.086972 2.656004 3.817361 2.449355 1.827553 12 H 2.468489 1.827553 3.080989 4.083900 2.226243 13 H 4.185750 4.294350 2.449355 3.817361 4.518339 14 H 3.526477 3.808212 3.080989 4.083900 3.422396 15 H 2.742960 4.518339 4.083900 3.080989 2.599353 16 H 3.414678 5.049337 3.817361 2.449355 3.808212 11 12 13 14 15 11 H 0.000000 12 H 3.041851 0.000000 13 H 5.049337 3.808212 0.000000 14 H 4.518339 2.599353 1.827553 0.000000 15 H 3.808212 3.422396 3.041851 2.226243 0.000000 16 H 4.294350 4.518339 2.656004 3.041851 1.827553 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 1.220035 1.103252 0.177090 2 6 0 0.000000 1.428313 -0.412003 3 6 0 -1.220035 1.103252 0.177090 4 6 0 -1.220035 -1.103252 0.177090 5 6 0 0.000000 -1.428313 -0.412003 6 6 0 1.220035 -1.103252 0.177090 7 1 0 2.147175 1.328002 -0.343878 8 1 0 0.000000 1.613873 -1.487230 9 1 0 0.000000 -1.613873 -1.487230 10 1 0 1.299676 -1.113121 1.260965 11 1 0 2.147175 -1.328002 -0.343878 12 1 0 1.299676 1.113121 1.260965 13 1 0 -2.147175 1.328002 -0.343878 14 1 0 -1.299676 1.113121 1.260965 15 1 0 -1.299676 -1.113121 1.260965 16 1 0 -2.147175 -1.328002 -0.343878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424639 3.5675852 2.2807688 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 225.1548878465 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) = -234.543078821 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000059 0.000003251 0.000000992 2 6 0.000000000 -0.000001803 0.000000696 3 6 -0.000000059 0.000003251 0.000000992 4 6 -0.000000059 -0.000003251 0.000000992 5 6 0.000000000 0.000001803 0.000000696 6 6 0.000000059 -0.000003251 0.000000992 7 1 -0.000001416 0.000002349 -0.000000992 8 1 0.000000000 0.000002663 0.000000503 9 1 0.000000000 -0.000002663 0.000000503 10 1 0.000000000 0.000007457 -0.000000600 11 1 -0.000001416 -0.000002349 -0.000000992 12 1 0.000000000 -0.000007457 -0.000000600 13 1 0.000001416 0.000002349 -0.000000992 14 1 0.000000000 -0.000007457 -0.000000600 15 1 0.000000000 0.000007457 -0.000000600 16 1 0.000001416 -0.000002349 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005417 RMS 0.000001469 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.23D-09 DEPred=-3.29D-09 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.58D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00569 0.00961 0.01221 0.02034 0.02290 Eigenvalues --- 0.03412 0.03423 0.03798 0.04366 0.04379 Eigenvalues --- 0.04608 0.04709 0.05467 0.06104 0.06275 Eigenvalues --- 0.06895 0.06979 0.07706 0.07737 0.07884 Eigenvalues --- 0.08517 0.08642 0.08832 0.11197 0.14719 Eigenvalues --- 0.15203 0.15283 0.18754 0.32101 0.32409 Eigenvalues --- 0.34681 0.34703 0.35158 0.35164 0.35164 Eigenvalues --- 0.35164 0.35176 0.35333 0.38739 0.44218 Eigenvalues --- 0.45829 0.50905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.76525 -1.40610 -0.71809 0.35893 Iteration 1 RMS(Cart)= 0.00009061 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00002 -0.00002 0.00000 2.63288 R2 4.16969 0.00000 -0.00002 0.00001 -0.00001 4.16967 R3 2.05408 0.00000 -0.00001 0.00001 0.00000 2.05408 R4 2.05383 0.00000 0.00001 -0.00001 -0.00001 2.05383 R5 2.63288 0.00000 0.00002 -0.00002 0.00000 2.63288 R6 2.06192 0.00000 0.00001 -0.00001 0.00000 2.06192 R7 4.16969 0.00000 -0.00002 0.00001 -0.00001 4.16967 R8 2.05408 0.00000 -0.00001 0.00001 0.00000 2.05408 R9 2.05383 0.00000 0.00001 -0.00001 -0.00001 2.05383 R10 2.63288 0.00000 0.00002 -0.00002 0.00000 2.63288 R11 2.05383 0.00000 0.00001 -0.00001 -0.00001 2.05383 R12 2.05408 0.00000 -0.00001 0.00001 0.00000 2.05408 R13 2.63288 0.00000 0.00002 -0.00002 0.00000 2.63288 R14 2.06192 0.00000 0.00001 -0.00001 0.00000 2.06192 R15 2.05383 0.00000 0.00001 -0.00001 -0.00001 2.05383 R16 2.05408 0.00000 -0.00001 0.00001 0.00000 2.05408 R17 4.20699 -0.00001 -0.00047 -0.00011 -0.00058 4.20641 R18 4.20699 -0.00001 -0.00047 -0.00011 -0.00058 4.20641 A1 1.80628 0.00000 0.00003 0.00000 0.00004 1.80631 A2 2.08980 0.00000 -0.00001 -0.00001 -0.00002 2.08979 A3 2.07568 0.00000 0.00000 0.00001 0.00001 2.07570 A4 1.77907 0.00000 0.00003 0.00003 0.00006 1.77912 A5 1.57988 0.00000 -0.00011 -0.00003 -0.00014 1.57974 A6 1.99720 0.00000 0.00002 0.00000 0.00002 1.99722 A7 2.13363 0.00000 0.00001 0.00000 0.00001 2.13365 A8 2.04467 0.00000 0.00001 0.00000 0.00001 2.04468 A9 2.04467 0.00000 0.00001 0.00000 0.00001 2.04468 A10 1.80628 0.00000 0.00003 0.00000 0.00004 1.80631 A11 2.08980 0.00000 -0.00001 -0.00001 -0.00002 2.08979 A12 2.07568 0.00000 0.00000 0.00001 0.00001 2.07570 A13 1.77907 0.00000 0.00003 0.00003 0.00006 1.77912 A14 1.57988 0.00000 -0.00011 -0.00003 -0.00014 1.57974 A15 1.99720 0.00000 0.00002 0.00000 0.00002 1.99722 A16 1.80628 0.00000 0.00003 0.00000 0.00004 1.80631 A17 1.57988 0.00000 -0.00011 -0.00003 -0.00014 1.57974 A18 1.77907 0.00000 0.00003 0.00003 0.00006 1.77912 A19 2.07568 0.00000 0.00000 0.00001 0.00001 2.07570 A20 2.08980 0.00000 -0.00001 -0.00001 -0.00002 2.08979 A21 1.99720 0.00000 0.00002 0.00000 0.00002 1.99722 A22 2.13363 0.00000 0.00001 0.00000 0.00001 2.13365 A23 2.04467 0.00000 0.00001 0.00000 0.00001 2.04468 A24 2.04467 0.00000 0.00001 0.00000 0.00001 2.04468 A25 1.80628 0.00000 0.00003 0.00000 0.00004 1.80631 A26 1.57988 0.00000 -0.00011 -0.00003 -0.00014 1.57974 A27 1.77907 0.00000 0.00003 0.00003 0.00006 1.77912 A28 2.07568 0.00000 0.00000 0.00001 0.00001 2.07570 A29 2.08980 0.00000 -0.00001 -0.00001 -0.00002 2.08979 A30 1.99720 0.00000 0.00002 0.00000 0.00002 1.99722 A31 1.56172 0.00000 0.00011 0.00003 0.00014 1.56185 A32 1.56172 0.00000 0.00011 0.00003 0.00014 1.56185 A33 1.56172 0.00000 0.00011 0.00003 0.00014 1.56185 A34 1.56172 0.00000 0.00011 0.00003 0.00014 1.56185 D1 1.12069 0.00000 -0.00008 -0.00001 -0.00009 1.12060 D2 -1.64436 0.00000 -0.00019 0.00000 -0.00019 -1.64456 D3 3.08338 0.00000 -0.00002 0.00003 0.00000 3.08338 D4 0.31833 0.00000 -0.00013 0.00003 -0.00010 0.31823 D5 -0.59388 0.00000 0.00003 0.00002 0.00005 -0.59383 D6 2.92426 0.00000 -0.00008 0.00003 -0.00006 2.92420 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09398 0.00000 0.00002 0.00000 0.00002 -2.09396 D9 2.17982 0.00000 0.00002 0.00001 0.00002 2.17984 D10 -2.17982 0.00000 -0.00002 -0.00001 -0.00002 -2.17984 D11 2.00939 0.00000 0.00000 -0.00001 -0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09398 0.00000 -0.00002 0.00000 -0.00002 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00939 0.00000 0.00000 0.00001 0.00001 -2.00938 D16 1.84585 0.00000 -0.00002 -0.00001 -0.00003 1.84582 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80414 0.00000 0.00001 -0.00002 0.00000 -1.80415 D19 -1.12069 0.00000 0.00008 0.00001 0.00009 -1.12060 D20 -3.08338 0.00000 0.00002 -0.00003 0.00000 -3.08338 D21 0.59388 0.00000 -0.00003 -0.00002 -0.00005 0.59383 D22 1.64436 0.00000 0.00019 0.00000 0.00019 1.64456 D23 -0.31833 0.00000 0.00013 -0.00003 0.00010 -0.31823 D24 -2.92426 0.00000 0.00008 -0.00003 0.00006 -2.92420 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09398 0.00000 -0.00002 0.00000 -0.00002 2.09396 D27 -2.17982 0.00000 -0.00002 -0.00001 -0.00002 -2.17984 D28 2.17982 0.00000 0.00002 0.00001 0.00002 2.17984 D29 -2.00939 0.00000 0.00000 0.00001 0.00001 -2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09398 0.00000 0.00002 0.00000 0.00002 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00939 0.00000 0.00000 -0.00001 -0.00001 2.00938 D34 -1.84585 0.00000 0.00002 0.00001 0.00003 -1.84582 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80414 0.00000 -0.00001 0.00002 0.00000 1.80415 D37 1.12069 0.00000 -0.00008 -0.00001 -0.00009 1.12060 D38 -1.64436 0.00000 -0.00019 0.00000 -0.00019 -1.64456 D39 -0.59388 0.00000 0.00003 0.00002 0.00005 -0.59383 D40 2.92426 0.00000 -0.00008 0.00003 -0.00006 2.92420 D41 3.08338 0.00000 -0.00002 0.00003 0.00000 3.08338 D42 0.31833 0.00000 -0.00013 0.00003 -0.00010 0.31823 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 -0.00002 -0.00001 -0.00003 1.84582 D45 -1.80414 0.00000 0.00001 -0.00002 0.00000 -1.80415 D46 -1.12069 0.00000 0.00008 0.00001 0.00009 -1.12060 D47 0.59388 0.00000 -0.00003 -0.00002 -0.00005 0.59383 D48 -3.08338 0.00000 0.00002 -0.00003 0.00000 -3.08338 D49 1.64436 0.00000 0.00019 0.00000 0.00019 1.64456 D50 -2.92426 0.00000 0.00008 -0.00003 0.00006 -2.92420 D51 -0.31833 0.00000 0.00013 -0.00003 0.00010 -0.31823 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00002 0.00001 0.00003 -1.84582 D54 1.80414 0.00000 -0.00001 0.00002 0.00000 1.80415 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000472 0.000060 NO RMS Displacement 0.000091 0.000040 NO Predicted change in Energy=-5.648698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220039 1.103248 0.176977 2 6 0 0.000000 1.428361 -0.412078 3 6 0 -1.220039 1.103248 0.176977 4 6 0 -1.220039 -1.103248 0.176977 5 6 0 0.000000 -1.428361 -0.412078 6 6 0 1.220039 -1.103248 0.176977 7 1 0 2.147166 1.328061 -0.343987 8 1 0 0.000000 1.614122 -1.487269 9 1 0 0.000000 -1.614122 -1.487269 10 1 0 1.299689 -1.112969 1.260849 11 1 0 2.147166 -1.328061 -0.343987 12 1 0 1.299689 1.112969 1.260849 13 1 0 -2.147166 1.328061 -0.343987 14 1 0 -1.299689 1.112969 1.260849 15 1 0 -1.299689 -1.112969 1.260849 16 1 0 -2.147166 -1.328061 -0.343987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440079 1.393262 0.000000 4 C 3.289774 2.871328 2.206496 0.000000 5 C 2.871328 2.856721 2.871328 1.393262 0.000000 6 C 2.206496 2.871328 3.289774 2.440079 1.393262 7 H 1.086971 2.150585 3.414676 4.185778 3.494684 8 H 2.125842 1.091121 2.125842 3.412084 3.226878 9 H 3.412084 3.226878 3.412084 2.125842 1.091121 10 H 2.468348 3.308509 3.526390 2.742974 2.141809 11 H 2.653720 3.494684 4.185778 3.414676 2.150585 12 H 1.086838 2.141809 2.742974 3.526390 3.308509 13 H 3.414676 2.150585 1.086971 2.653720 3.494684 14 H 2.742974 2.141809 1.086838 2.468348 3.308509 15 H 3.526390 3.308509 2.468348 1.086838 2.141809 16 H 4.185778 3.494684 2.653720 1.086971 2.150585 6 7 8 9 10 6 C 0.000000 7 H 2.653720 0.000000 8 H 3.412084 2.449336 0.000000 9 H 2.125842 3.817572 3.228245 0.000000 10 H 1.086838 3.041766 4.083916 3.080990 0.000000 11 H 1.086971 2.656122 3.817572 2.449336 1.827561 12 H 2.468348 1.827561 3.080990 4.083916 2.225938 13 H 4.185778 4.294332 2.449336 3.817572 4.518288 14 H 3.526390 3.808224 3.080990 4.083916 3.422216 15 H 2.742974 4.518288 4.083916 3.080990 2.599378 16 H 3.414676 5.049383 3.817572 2.449336 3.808224 11 12 13 14 15 11 H 0.000000 12 H 3.041766 0.000000 13 H 5.049383 3.808224 0.000000 14 H 4.518288 2.599378 1.827561 0.000000 15 H 3.808224 3.422216 3.041766 2.225938 0.000000 16 H 4.294332 4.518288 2.656122 3.041766 1.827561 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 1.220039 1.103248 0.177076 2 6 0 0.000000 1.428361 -0.411978 3 6 0 -1.220039 1.103248 0.177076 4 6 0 -1.220039 -1.103248 0.177076 5 6 0 0.000000 -1.428361 -0.411978 6 6 0 1.220039 -1.103248 0.177076 7 1 0 2.147166 1.328061 -0.343887 8 1 0 0.000000 1.614122 -1.487170 9 1 0 0.000000 -1.614122 -1.487170 10 1 0 1.299689 -1.112969 1.260948 11 1 0 2.147166 -1.328061 -0.343887 12 1 0 1.299689 1.112969 1.260948 13 1 0 -2.147166 1.328061 -0.343887 14 1 0 -1.299689 1.112969 1.260948 15 1 0 -1.299689 -1.112969 1.260948 16 1 0 -2.147166 -1.328061 -0.343887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424938 3.5675205 2.2807248 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 225.1544114763 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) = -234.543078827 A.U. after 5 cycles NFock= 5 Conv=0.92D-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 -0.000001517 0.000001523 -0.000000783 2 6 0.000000000 -0.000000151 0.000000866 3 6 0.000001517 0.000001523 -0.000000783 4 6 0.000001517 -0.000001523 -0.000000783 5 6 0.000000000 0.000000151 0.000000866 6 6 -0.000001517 -0.000001523 -0.000000783 7 1 0.000000102 0.000001689 0.000000411 8 1 0.000000000 -0.000001145 -0.000000187 9 1 0.000000000 0.000001145 -0.000000187 10 1 0.000000637 0.000001140 0.000000033 11 1 0.000000102 -0.000001689 0.000000411 12 1 0.000000637 -0.000001140 0.000000033 13 1 -0.000000102 0.000001689 0.000000411 14 1 -0.000000637 -0.000001140 0.000000033 15 1 -0.000000637 0.000001140 0.000000033 16 1 -0.000000102 -0.000001689 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001756 RMS 0.000000529 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.53D-09 DEPred=-5.65D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00569 0.00935 0.01221 0.01962 0.02290 Eigenvalues --- 0.03412 0.03457 0.03798 0.04366 0.04378 Eigenvalues --- 0.04420 0.04708 0.05466 0.06105 0.06334 Eigenvalues --- 0.06895 0.06979 0.07233 0.07738 0.07884 Eigenvalues --- 0.07895 0.08642 0.08832 0.11198 0.14719 Eigenvalues --- 0.15203 0.15283 0.19022 0.32100 0.32409 Eigenvalues --- 0.34681 0.34711 0.35164 0.35164 0.35164 Eigenvalues --- 0.35175 0.35177 0.35340 0.38739 0.44218 Eigenvalues --- 0.45828 0.50865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.30707 -0.75210 0.34075 0.19077 -0.08650 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.11D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R2 4.16967 0.00000 0.00001 0.00002 0.00003 4.16970 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16967 0.00000 0.00001 0.00002 0.00003 4.16970 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R17 4.20641 0.00000 -0.00004 -0.00001 -0.00005 4.20636 R18 4.20641 0.00000 -0.00004 -0.00001 -0.00005 4.20636 A1 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A2 2.08979 0.00000 -0.00001 0.00000 0.00000 2.08978 A3 2.07570 0.00000 0.00000 0.00000 0.00001 2.07570 A4 1.77912 0.00000 0.00002 0.00001 0.00002 1.77915 A5 1.57974 0.00000 -0.00001 -0.00001 -0.00002 1.57972 A6 1.99722 0.00000 0.00000 0.00000 0.00000 1.99721 A7 2.13365 0.00000 0.00001 0.00000 0.00001 2.13366 A8 2.04468 0.00000 0.00000 0.00000 0.00000 2.04467 A9 2.04468 0.00000 0.00000 0.00000 0.00000 2.04467 A10 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08979 0.00000 -0.00001 0.00000 0.00000 2.08978 A12 2.07570 0.00000 0.00000 0.00000 0.00001 2.07570 A13 1.77912 0.00000 0.00002 0.00001 0.00002 1.77915 A14 1.57974 0.00000 -0.00001 -0.00001 -0.00002 1.57972 A15 1.99722 0.00000 0.00000 0.00000 0.00000 1.99721 A16 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57974 0.00000 -0.00001 -0.00001 -0.00002 1.57972 A18 1.77912 0.00000 0.00002 0.00001 0.00002 1.77915 A19 2.07570 0.00000 0.00000 0.00000 0.00001 2.07570 A20 2.08979 0.00000 -0.00001 0.00000 0.00000 2.08978 A21 1.99722 0.00000 0.00000 0.00000 0.00000 1.99721 A22 2.13365 0.00000 0.00001 0.00000 0.00001 2.13366 A23 2.04468 0.00000 0.00000 0.00000 0.00000 2.04467 A24 2.04468 0.00000 0.00000 0.00000 0.00000 2.04467 A25 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57974 0.00000 -0.00001 -0.00001 -0.00002 1.57972 A27 1.77912 0.00000 0.00002 0.00001 0.00002 1.77915 A28 2.07570 0.00000 0.00000 0.00000 0.00001 2.07570 A29 2.08979 0.00000 -0.00001 0.00000 0.00000 2.08978 A30 1.99722 0.00000 0.00000 0.00000 0.00000 1.99721 A31 1.56185 0.00000 0.00001 0.00001 0.00002 1.56187 A32 1.56185 0.00000 0.00001 0.00001 0.00002 1.56187 A33 1.56185 0.00000 0.00001 0.00001 0.00002 1.56187 A34 1.56185 0.00000 0.00001 0.00001 0.00002 1.56187 D1 1.12060 0.00000 -0.00001 0.00000 0.00000 1.12059 D2 -1.64456 0.00000 -0.00002 0.00001 -0.00001 -1.64457 D3 3.08338 0.00000 0.00001 0.00001 0.00002 3.08341 D4 0.31823 0.00000 0.00000 0.00002 0.00002 0.31825 D5 -0.59383 0.00000 0.00001 0.00001 0.00002 -0.59381 D6 2.92420 0.00000 -0.00001 0.00002 0.00001 2.92421 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17984 0.00000 0.00000 0.00001 0.00000 2.17985 D10 -2.17984 0.00000 0.00000 -0.00001 0.00000 -2.17985 D11 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00938 0.00000 0.00000 0.00001 0.00001 -2.00938 D16 1.84582 0.00000 0.00000 -0.00001 -0.00001 1.84581 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80415 0.00000 -0.00001 0.00000 -0.00002 -1.80416 D19 -1.12060 0.00000 0.00001 0.00000 0.00000 -1.12059 D20 -3.08338 0.00000 -0.00001 -0.00001 -0.00002 -3.08341 D21 0.59383 0.00000 -0.00001 -0.00001 -0.00002 0.59381 D22 1.64456 0.00000 0.00002 -0.00001 0.00001 1.64457 D23 -0.31823 0.00000 0.00000 -0.00002 -0.00002 -0.31825 D24 -2.92420 0.00000 0.00001 -0.00002 -0.00001 -2.92421 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D27 -2.17984 0.00000 0.00000 -0.00001 0.00000 -2.17985 D28 2.17984 0.00000 0.00000 0.00001 0.00000 2.17985 D29 -2.00938 0.00000 0.00000 0.00001 0.00001 -2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00938 0.00000 0.00000 -0.00001 -0.00001 2.00938 D34 -1.84582 0.00000 0.00000 0.00001 0.00001 -1.84581 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80415 0.00000 0.00001 0.00000 0.00002 1.80416 D37 1.12060 0.00000 -0.00001 0.00000 0.00000 1.12059 D38 -1.64456 0.00000 -0.00002 0.00001 -0.00001 -1.64457 D39 -0.59383 0.00000 0.00001 0.00001 0.00002 -0.59381 D40 2.92420 0.00000 -0.00001 0.00002 0.00001 2.92421 D41 3.08338 0.00000 0.00001 0.00001 0.00002 3.08341 D42 0.31823 0.00000 0.00000 0.00002 0.00002 0.31825 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84582 0.00000 0.00000 -0.00001 -0.00001 1.84581 D45 -1.80415 0.00000 -0.00001 0.00000 -0.00002 -1.80416 D46 -1.12060 0.00000 0.00001 0.00000 0.00000 -1.12059 D47 0.59383 0.00000 -0.00001 -0.00001 -0.00002 0.59381 D48 -3.08338 0.00000 -0.00001 -0.00001 -0.00002 -3.08341 D49 1.64456 0.00000 0.00002 -0.00001 0.00001 1.64457 D50 -2.92420 0.00000 0.00001 -0.00002 -0.00001 -2.92421 D51 -0.31823 0.00000 0.00000 -0.00002 -0.00002 -0.31825 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84582 0.00000 0.00000 0.00001 0.00001 -1.84581 D54 1.80415 0.00000 0.00001 0.00000 0.00002 1.80416 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000061 0.000060 NO RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-2.377481D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220041 1.103255 0.176975 2 6 0 0.000000 1.428366 -0.412075 3 6 0 -1.220041 1.103255 0.176975 4 6 0 -1.220041 -1.103255 0.176975 5 6 0 0.000000 -1.428366 -0.412075 6 6 0 1.220041 -1.103255 0.176975 7 1 0 2.147164 1.328093 -0.343986 8 1 0 0.000000 1.614135 -1.487265 9 1 0 0.000000 -1.614135 -1.487265 10 1 0 1.299697 -1.112956 1.260846 11 1 0 2.147164 -1.328093 -0.343986 12 1 0 1.299697 1.112956 1.260846 13 1 0 -2.147164 1.328093 -0.343986 14 1 0 -1.299697 1.112956 1.260846 15 1 0 -1.299697 -1.112956 1.260846 16 1 0 -2.147164 -1.328093 -0.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.440083 1.393261 0.000000 4 C 3.289786 2.871338 2.206510 0.000000 5 C 2.871338 2.856731 2.871338 1.393261 0.000000 6 C 2.206510 2.871338 3.289786 2.440083 1.393261 7 H 1.086972 2.150582 3.414678 4.185800 3.494712 8 H 2.125840 1.091121 2.125840 3.412097 3.226894 9 H 3.412097 3.226894 3.412097 2.125840 1.091121 10 H 2.468342 3.308503 3.526394 2.742983 2.141813 11 H 2.653754 3.494712 4.185800 3.414678 2.150582 12 H 1.086838 2.141813 2.742983 3.526394 3.308503 13 H 3.414678 2.150582 1.086972 2.653754 3.494712 14 H 2.742983 2.141813 1.086838 2.468342 3.308503 15 H 3.526394 3.308503 2.468342 1.086838 2.141813 16 H 4.185800 3.494712 2.653754 1.086972 2.150582 6 7 8 9 10 6 C 0.000000 7 H 2.653754 0.000000 8 H 3.412097 2.449331 0.000000 9 H 2.125840 3.817605 3.228270 0.000000 10 H 1.086838 3.041776 4.083914 3.080992 0.000000 11 H 1.086972 2.656186 3.817605 2.449331 1.827558 12 H 2.468342 1.827558 3.080992 4.083914 2.225912 13 H 4.185800 4.294328 2.449331 3.817605 4.518302 14 H 3.526394 3.808231 3.080992 4.083914 3.422212 15 H 2.742983 4.518302 4.083914 3.080992 2.599395 16 H 3.414678 5.049413 3.817605 2.449331 3.808231 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049413 3.808231 0.000000 14 H 4.518302 2.599395 1.827558 0.000000 15 H 3.808231 3.422212 3.041776 2.225912 0.000000 16 H 4.294328 4.518302 2.656186 3.041776 1.827558 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 1.220041 1.103255 0.177075 2 6 0 0.000000 1.428366 -0.411975 3 6 0 -1.220041 1.103255 0.177075 4 6 0 -1.220041 -1.103255 0.177075 5 6 0 0.000000 -1.428366 -0.411975 6 6 0 1.220041 -1.103255 0.177075 7 1 0 2.147164 1.328093 -0.343886 8 1 0 0.000000 1.614135 -1.487165 9 1 0 0.000000 -1.614135 -1.487165 10 1 0 1.299697 -1.112956 1.260946 11 1 0 2.147164 -1.328093 -0.343886 12 1 0 1.299697 1.112956 1.260946 13 1 0 -2.147164 1.328093 -0.343886 14 1 0 -1.299697 1.112956 1.260946 15 1 0 -1.299697 -1.112956 1.260946 16 1 0 -2.147164 -1.328093 -0.343886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424883 3.5674897 2.2807077 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 225.1540036126 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) = -234.543078828 A.U. after 4 cycles NFock= 4 Conv=0.52D-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 -0.000000631 0.000001620 -0.000000533 2 6 0.000000000 -0.000000612 0.000000612 3 6 0.000000631 0.000001620 -0.000000533 4 6 0.000000631 -0.000001620 -0.000000533 5 6 0.000000000 0.000000612 0.000000612 6 6 -0.000000631 -0.000001620 -0.000000533 7 1 0.000000050 0.000000319 0.000000209 8 1 0.000000000 -0.000000549 -0.000000024 9 1 0.000000000 0.000000549 -0.000000024 10 1 0.000000046 0.000000403 0.000000030 11 1 0.000000050 -0.000000319 0.000000209 12 1 0.000000046 -0.000000403 0.000000030 13 1 -0.000000050 0.000000319 0.000000209 14 1 -0.000000046 -0.000000403 0.000000030 15 1 -0.000000046 0.000000403 0.000000030 16 1 -0.000000050 -0.000000319 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001620 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000855 RMS 0.000000224 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.72D-10 DEPred=-2.38D-10 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.38D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00569 0.00973 0.01221 0.01856 0.02290 Eigenvalues --- 0.02556 0.03412 0.03798 0.04366 0.04378 Eigenvalues --- 0.04597 0.04708 0.05466 0.05785 0.06105 Eigenvalues --- 0.06895 0.06979 0.07083 0.07678 0.07738 Eigenvalues --- 0.07884 0.08642 0.08831 0.11198 0.14719 Eigenvalues --- 0.15203 0.15283 0.18909 0.32100 0.32409 Eigenvalues --- 0.34681 0.34715 0.35159 0.35164 0.35164 Eigenvalues --- 0.35164 0.35177 0.35352 0.38739 0.44218 Eigenvalues --- 0.45828 0.50276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.58490 -0.63023 0.04002 0.01335 -0.00805 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.02D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R2 4.16970 0.00000 0.00001 0.00001 0.00002 4.16972 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16970 0.00000 0.00001 0.00001 0.00002 4.16972 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R17 4.20636 0.00000 -0.00001 0.00000 -0.00001 4.20636 R18 4.20636 0.00000 -0.00001 0.00000 -0.00001 4.20636 A1 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A2 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A3 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A4 1.77915 0.00000 0.00001 0.00000 0.00001 1.77916 A5 1.57972 0.00000 -0.00001 0.00000 -0.00001 1.57971 A6 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A9 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A10 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A12 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A13 1.77915 0.00000 0.00001 0.00000 0.00001 1.77916 A14 1.57972 0.00000 -0.00001 0.00000 -0.00001 1.57971 A15 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A16 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57972 0.00000 -0.00001 0.00000 -0.00001 1.57971 A18 1.77915 0.00000 0.00001 0.00000 0.00001 1.77916 A19 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A20 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A21 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A22 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A24 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A25 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57972 0.00000 -0.00001 0.00000 -0.00001 1.57971 A27 1.77915 0.00000 0.00001 0.00000 0.00001 1.77916 A28 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A29 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A30 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A31 1.56187 0.00000 0.00001 0.00000 0.00001 1.56188 A32 1.56187 0.00000 0.00001 0.00000 0.00001 1.56188 A33 1.56187 0.00000 0.00001 0.00000 0.00001 1.56188 A34 1.56187 0.00000 0.00001 0.00000 0.00001 1.56188 D1 1.12059 0.00000 0.00000 0.00000 0.00001 1.12060 D2 -1.64457 0.00000 0.00001 0.00000 0.00001 -1.64456 D3 3.08341 0.00000 0.00001 0.00000 0.00001 3.08342 D4 0.31825 0.00000 0.00002 0.00000 0.00001 0.31826 D5 -0.59381 0.00000 0.00001 0.00001 0.00002 -0.59380 D6 2.92421 0.00000 0.00001 0.00000 0.00002 2.92423 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D16 1.84581 0.00000 0.00000 0.00000 -0.00001 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80416 0.00000 -0.00001 0.00000 0.00000 -1.80417 D19 -1.12059 0.00000 0.00000 0.00000 -0.00001 -1.12060 D20 -3.08341 0.00000 -0.00001 0.00000 -0.00001 -3.08342 D21 0.59381 0.00000 -0.00001 -0.00001 -0.00002 0.59380 D22 1.64457 0.00000 -0.00001 0.00000 -0.00001 1.64456 D23 -0.31825 0.00000 -0.00002 0.00000 -0.00001 -0.31826 D24 -2.92421 0.00000 -0.00001 0.00000 -0.00002 -2.92423 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D27 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D28 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D29 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D34 -1.84581 0.00000 0.00000 0.00000 0.00001 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80416 0.00000 0.00001 0.00000 0.00000 1.80417 D37 1.12059 0.00000 0.00000 0.00000 0.00001 1.12060 D38 -1.64457 0.00000 0.00001 0.00000 0.00001 -1.64456 D39 -0.59381 0.00000 0.00001 0.00001 0.00002 -0.59380 D40 2.92421 0.00000 0.00001 0.00000 0.00002 2.92423 D41 3.08341 0.00000 0.00001 0.00000 0.00001 3.08342 D42 0.31825 0.00000 0.00002 0.00000 0.00001 0.31826 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84581 0.00000 0.00000 0.00000 -0.00001 1.84580 D45 -1.80416 0.00000 -0.00001 0.00000 0.00000 -1.80417 D46 -1.12059 0.00000 0.00000 0.00000 -0.00001 -1.12060 D47 0.59381 0.00000 -0.00001 -0.00001 -0.00002 0.59380 D48 -3.08341 0.00000 -0.00001 0.00000 -0.00001 -3.08342 D49 1.64457 0.00000 -0.00001 0.00000 -0.00001 1.64456 D50 -2.92421 0.00000 -0.00001 0.00000 -0.00002 -2.92423 D51 -0.31825 0.00000 -0.00002 0.00000 -0.00001 -0.31826 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84581 0.00000 0.00000 0.00000 0.00001 -1.84580 D54 1.80416 0.00000 0.00001 0.00000 0.00000 1.80417 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.032194D-11 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) 2.2065 -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) 2.2065 -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 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9291 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9377 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5114 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4318 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2495 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1512 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1512 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4941 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9291 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9377 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5114 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4318 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4941 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5114 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9377 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9291 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4318 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2495 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1512 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1512 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4941 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5114 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9377 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9291 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4318 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4886 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4886 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4886 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2267 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2342 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.023 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.545 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.975 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8961 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8961 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1289 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.975 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1289 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.757 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.371 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2053 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.023 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2267 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2342 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.545 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.975 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8961 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8961 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1289 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.975 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1289 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.757 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.371 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2053 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2267 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.023 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.545 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2342 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.757 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.371 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2053 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.023 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6662 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2267 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.545 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2342 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.757 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.371 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220041 1.103255 0.176975 2 6 0 0.000000 1.428366 -0.412075 3 6 0 -1.220041 1.103255 0.176975 4 6 0 -1.220041 -1.103255 0.176975 5 6 0 0.000000 -1.428366 -0.412075 6 6 0 1.220041 -1.103255 0.176975 7 1 0 2.147164 1.328093 -0.343986 8 1 0 0.000000 1.614135 -1.487265 9 1 0 0.000000 -1.614135 -1.487265 10 1 0 1.299697 -1.112956 1.260846 11 1 0 2.147164 -1.328093 -0.343986 12 1 0 1.299697 1.112956 1.260846 13 1 0 -2.147164 1.328093 -0.343986 14 1 0 -1.299697 1.112956 1.260846 15 1 0 -1.299697 -1.112956 1.260846 16 1 0 -2.147164 -1.328093 -0.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.440083 1.393261 0.000000 4 C 3.289786 2.871338 2.206510 0.000000 5 C 2.871338 2.856731 2.871338 1.393261 0.000000 6 C 2.206510 2.871338 3.289786 2.440083 1.393261 7 H 1.086972 2.150582 3.414678 4.185800 3.494712 8 H 2.125840 1.091121 2.125840 3.412097 3.226894 9 H 3.412097 3.226894 3.412097 2.125840 1.091121 10 H 2.468342 3.308503 3.526394 2.742983 2.141813 11 H 2.653754 3.494712 4.185800 3.414678 2.150582 12 H 1.086838 2.141813 2.742983 3.526394 3.308503 13 H 3.414678 2.150582 1.086972 2.653754 3.494712 14 H 2.742983 2.141813 1.086838 2.468342 3.308503 15 H 3.526394 3.308503 2.468342 1.086838 2.141813 16 H 4.185800 3.494712 2.653754 1.086972 2.150582 6 7 8 9 10 6 C 0.000000 7 H 2.653754 0.000000 8 H 3.412097 2.449331 0.000000 9 H 2.125840 3.817605 3.228270 0.000000 10 H 1.086838 3.041776 4.083914 3.080992 0.000000 11 H 1.086972 2.656186 3.817605 2.449331 1.827558 12 H 2.468342 1.827558 3.080992 4.083914 2.225912 13 H 4.185800 4.294328 2.449331 3.817605 4.518302 14 H 3.526394 3.808231 3.080992 4.083914 3.422212 15 H 2.742983 4.518302 4.083914 3.080992 2.599395 16 H 3.414678 5.049413 3.817605 2.449331 3.808231 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049413 3.808231 0.000000 14 H 4.518302 2.599395 1.827558 0.000000 15 H 3.808231 3.422212 3.041776 2.225912 0.000000 16 H 4.294328 4.518302 2.656186 3.041776 1.827558 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 1.220041 1.103255 0.177075 2 6 0 0.000000 1.428366 -0.411975 3 6 0 -1.220041 1.103255 0.177075 4 6 0 -1.220041 -1.103255 0.177075 5 6 0 0.000000 -1.428366 -0.411975 6 6 0 1.220041 -1.103255 0.177075 7 1 0 2.147164 1.328093 -0.343886 8 1 0 0.000000 1.614135 -1.487165 9 1 0 0.000000 -1.614135 -1.487165 10 1 0 1.299697 -1.112956 1.260946 11 1 0 2.147164 -1.328093 -0.343886 12 1 0 1.299697 1.112956 1.260946 13 1 0 -2.147164 1.328093 -0.343886 14 1 0 -1.299697 1.112956 1.260946 15 1 0 -1.299697 -1.112956 1.260946 16 1 0 -2.147164 -1.328093 -0.343886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424883 3.5674897 2.2807077 ********************************************************************** 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 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52547 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36755 -0.35434 -0.34040 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00844 0.09662 0.11577 0.12931 Alpha virt. eigenvalues -- 0.13495 0.14036 0.17729 0.18735 0.19102 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32842 Alpha virt. eigenvalues -- 0.36267 0.40848 0.48510 0.49962 0.54635 Alpha virt. eigenvalues -- 0.55120 0.55847 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64801 0.67151 0.70489 0.72810 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87105 Alpha virt. eigenvalues -- 0.87693 0.88169 0.89975 0.91143 0.92631 Alpha virt. eigenvalues -- 0.94176 0.95475 0.98045 1.01383 1.09313 Alpha virt. eigenvalues -- 1.13653 1.21506 1.21893 1.27761 1.42530 Alpha virt. eigenvalues -- 1.53006 1.53113 1.53261 1.60722 1.64533 Alpha virt. eigenvalues -- 1.73587 1.78181 1.81235 1.86664 1.89409 Alpha virt. eigenvalues -- 1.96351 2.01937 2.05457 2.05800 2.06419 Alpha virt. eigenvalues -- 2.07102 2.13711 2.17971 2.25919 2.25974 Alpha virt. eigenvalues -- 2.30145 2.31330 2.35461 2.50897 2.51908 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85079 Alpha virt. eigenvalues -- 2.89320 4.11768 4.27094 4.29072 4.38726 Alpha virt. eigenvalues -- 4.42736 4.53565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092692 0.566536 -0.042807 -0.021211 -0.023325 0.107696 2 C 0.566536 4.723809 0.566536 -0.023325 -0.041573 -0.023325 3 C -0.042807 0.566536 5.092692 0.107696 -0.023325 -0.021211 4 C -0.021211 -0.023325 0.107696 5.092692 0.566536 -0.042807 5 C -0.023325 -0.041573 -0.023325 0.566536 4.723809 0.566536 6 C 0.107696 -0.023325 -0.021211 -0.042807 0.566536 5.092692 7 H 0.364841 -0.025871 0.005211 0.000207 0.000374 -0.007197 8 H -0.054234 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054234 10 H -0.013110 -0.001340 0.001184 -0.008944 -0.035406 0.370461 11 H -0.007197 0.000374 0.000207 0.005211 -0.025871 0.364841 12 H 0.370461 -0.035406 -0.008944 0.001184 -0.001340 -0.013110 13 H 0.005211 -0.025871 0.364841 -0.007197 0.000374 0.000207 14 H -0.008944 -0.035406 0.370461 -0.013110 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013110 0.370461 -0.035406 -0.008944 16 H 0.000207 0.000374 -0.007197 0.364841 -0.025871 0.005211 7 8 9 10 11 12 1 C 0.364841 -0.054234 0.000339 -0.013110 -0.007197 0.370461 2 C -0.025871 0.377118 -0.001130 -0.001340 0.000374 -0.035406 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054234 -0.008944 0.005211 0.001184 5 C 0.000374 -0.001130 0.377118 -0.035406 -0.025871 -0.001340 6 C -0.007197 0.000339 -0.054234 0.370461 0.364841 -0.013110 7 H 0.567511 -0.007031 0.000054 0.000861 -0.001472 -0.041529 8 H -0.007031 0.617622 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617622 0.005750 -0.007031 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575627 -0.041529 -0.003859 11 H -0.001472 0.000054 -0.007031 -0.041529 0.567511 0.000861 12 H -0.041529 0.005750 -0.000051 -0.003859 0.000861 0.575627 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005009 15 H -0.000008 -0.000051 0.005750 0.005009 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008944 0.001184 0.000207 2 C -0.025871 -0.035406 -0.001340 0.000374 3 C 0.364841 0.370461 -0.013110 -0.007197 4 C -0.007197 -0.013110 0.370461 0.364841 5 C 0.000374 -0.001340 -0.035406 -0.025871 6 C 0.000207 0.001184 -0.008944 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005009 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005009 -0.000174 -0.000008 13 H 0.567511 -0.041529 0.000861 -0.001472 14 H -0.041529 0.575627 -0.003859 0.000861 15 H 0.000861 -0.003859 0.575627 -0.041529 16 H -0.001472 0.000861 -0.041529 0.567511 Mulliken charges: 1 1 C -0.338339 2 C -0.020161 3 C -0.338339 4 C -0.338339 5 C -0.020161 6 C -0.338339 7 H 0.144312 8 H 0.117051 9 H 0.117051 10 H 0.145582 11 H 0.144312 12 H 0.145582 13 H 0.144312 14 H 0.145582 15 H 0.145582 16 H 0.144312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096890 3 C -0.048445 4 C -0.048445 5 C 0.096890 6 C -0.048445 Electronic spatial extent (au): = 605.4687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5684 YY= -42.4895 ZZ= -35.6107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3212 YY= -4.5999 ZZ= 2.2788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0593 YYYY= -436.0854 ZZZZ= -94.8452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4676 XXZZ= -70.2693 YYZZ= -79.0133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251540036126D+02 E-N=-9.924554735235D+02 KE= 2.321695297163D+02 Symmetry A1 KE= 7.471306008041D+01 Symmetry A2 KE= 3.981816904662D+01 Symmetry B1 KE= 4.133587841818D+01 Symmetry B2 KE= 7.630242217111D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C6H10|PTF11|12-Feb -2014|0||# opt=tight freq b3lyp/6-31g(d) scrf=check guess=tcheck geom= connectivity int=ultrafine||Title Card Required||0,1|C,1.2200414089,1. 1032550161,0.1769746447|C,0.,1.4283656641,-0.4120748384|C,-1.220041408 9,1.1032550161,0.1769746447|C,-1.2200414089,-1.1032550161,0.1769746447 |C,0.,-1.4283656641,-0.4120748384|C,1.2200414089,-1.1032550161,0.17697 46447|H,2.1471639337,1.328092871,-0.3439857393|H,0.,1.6141348893,-1.48 72652762|H,0.,-1.6141348893,-1.4872652762|H,1.2996973341,-1.1129558498 ,1.260846151|H,2.1471639337,-1.328092871,-0.3439857393|H,1.2996973341, 1.1129558498,1.260846151|H,-2.1471639337,1.328092871,-0.3439857393|H,- 1.2996973341,1.1129558498,1.260846151|H,-1.2996973341,-1.1129558498,1. 260846151|H,-2.1471639337,-1.328092871,-0.3439857393||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-234.5430788|RMSD=5.194e-009|RMSF=5.878e-007|Di pole=0.,0.,0.0240551|Quadrupole=1.7257194,-3.419946,1.6942266,0.,0.,0. |PG=C02V [SGV(C2H2),X(C4H8)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 12:46:07 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2200414089,1.1032550161,0.1769746447 C,0,0.,1.4283656641,-0.4120748384 C,0,-1.2200414089,1.1032550161,0.1769746447 C,0,-1.2200414089,-1.1032550161,0.1769746447 C,0,0.,-1.4283656641,-0.4120748384 C,0,1.2200414089,-1.1032550161,0.1769746447 H,0,2.1471639337,1.328092871,-0.3439857393 H,0,0.,1.6141348893,-1.4872652762 H,0,0.,-1.6141348893,-1.4872652762 H,0,1.2996973341,-1.1129558498,1.260846151 H,0,2.1471639337,-1.328092871,-0.3439857393 H,0,1.2996973341,1.1129558498,1.260846151 H,0,-2.1471639337,1.328092871,-0.3439857393 H,0,-1.2996973341,1.1129558498,1.260846151 H,0,-1.2996973341,-1.1129558498,1.260846151 H,0,-2.1471639337,-1.328092871,-0.3439857393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2065 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2065 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7357 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9291 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9377 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5114 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4318 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2495 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1512 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1512 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4941 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9291 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9377 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5114 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4318 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4941 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5114 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9377 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9291 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7357 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4318 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2495 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1512 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1512 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4941 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5114 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9377 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9291 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4318 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4886 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4886 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4886 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2267 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6662 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2342 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.023 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.545 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.975 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8961 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8961 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1289 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.975 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1289 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.757 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.371 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.2053 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6662 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.023 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2267 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2342 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.545 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.975 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8961 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8961 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1289 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.975 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1289 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.757 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.371 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.2053 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2267 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.023 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.545 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6662 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2342 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.757 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.371 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.2053 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.023 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6662 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2267 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.545 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2342 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.757 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.371 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220041 1.103255 0.176975 2 6 0 0.000000 1.428366 -0.412075 3 6 0 -1.220041 1.103255 0.176975 4 6 0 -1.220041 -1.103255 0.176975 5 6 0 0.000000 -1.428366 -0.412075 6 6 0 1.220041 -1.103255 0.176975 7 1 0 2.147164 1.328093 -0.343986 8 1 0 0.000000 1.614135 -1.487265 9 1 0 0.000000 -1.614135 -1.487265 10 1 0 1.299697 -1.112956 1.260846 11 1 0 2.147164 -1.328093 -0.343986 12 1 0 1.299697 1.112956 1.260846 13 1 0 -2.147164 1.328093 -0.343986 14 1 0 -1.299697 1.112956 1.260846 15 1 0 -1.299697 -1.112956 1.260846 16 1 0 -2.147164 -1.328093 -0.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.440083 1.393261 0.000000 4 C 3.289786 2.871338 2.206510 0.000000 5 C 2.871338 2.856731 2.871338 1.393261 0.000000 6 C 2.206510 2.871338 3.289786 2.440083 1.393261 7 H 1.086972 2.150582 3.414678 4.185800 3.494712 8 H 2.125840 1.091121 2.125840 3.412097 3.226894 9 H 3.412097 3.226894 3.412097 2.125840 1.091121 10 H 2.468342 3.308503 3.526394 2.742983 2.141813 11 H 2.653754 3.494712 4.185800 3.414678 2.150582 12 H 1.086838 2.141813 2.742983 3.526394 3.308503 13 H 3.414678 2.150582 1.086972 2.653754 3.494712 14 H 2.742983 2.141813 1.086838 2.468342 3.308503 15 H 3.526394 3.308503 2.468342 1.086838 2.141813 16 H 4.185800 3.494712 2.653754 1.086972 2.150582 6 7 8 9 10 6 C 0.000000 7 H 2.653754 0.000000 8 H 3.412097 2.449331 0.000000 9 H 2.125840 3.817605 3.228270 0.000000 10 H 1.086838 3.041776 4.083914 3.080992 0.000000 11 H 1.086972 2.656186 3.817605 2.449331 1.827558 12 H 2.468342 1.827558 3.080992 4.083914 2.225912 13 H 4.185800 4.294328 2.449331 3.817605 4.518302 14 H 3.526394 3.808231 3.080992 4.083914 3.422212 15 H 2.742983 4.518302 4.083914 3.080992 2.599395 16 H 3.414678 5.049413 3.817605 2.449331 3.808231 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049413 3.808231 0.000000 14 H 4.518302 2.599395 1.827558 0.000000 15 H 3.808231 3.422212 3.041776 2.225912 0.000000 16 H 4.294328 4.518302 2.656186 3.041776 1.827558 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 1.220041 1.103255 0.177075 2 6 0 0.000000 1.428366 -0.411975 3 6 0 -1.220041 1.103255 0.177075 4 6 0 -1.220041 -1.103255 0.177075 5 6 0 0.000000 -1.428366 -0.411975 6 6 0 1.220041 -1.103255 0.177075 7 1 0 2.147164 1.328093 -0.343886 8 1 0 0.000000 1.614135 -1.487165 9 1 0 0.000000 -1.614135 -1.487165 10 1 0 1.299697 -1.112956 1.260946 11 1 0 2.147164 -1.328093 -0.343886 12 1 0 1.299697 1.112956 1.260946 13 1 0 -2.147164 1.328093 -0.343886 14 1 0 -1.299697 1.112956 1.260946 15 1 0 -1.299697 -1.112956 1.260946 16 1 0 -2.147164 -1.328093 -0.343886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424883 3.5674897 2.2807077 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 225.1540036126 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFREBOAT.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) (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) 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) = -234.543078828 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.47D-02 2.28D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.24D-10 4.34D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.23D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.93D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52547 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36755 -0.35434 -0.34040 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00176 0.00844 0.09662 0.11577 0.12931 Alpha virt. eigenvalues -- 0.13495 0.14036 0.17729 0.18735 0.19102 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32842 Alpha virt. eigenvalues -- 0.36267 0.40848 0.48510 0.49962 0.54635 Alpha virt. eigenvalues -- 0.55120 0.55847 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64801 0.67151 0.70489 0.72810 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87105 Alpha virt. eigenvalues -- 0.87693 0.88169 0.89975 0.91143 0.92631 Alpha virt. eigenvalues -- 0.94176 0.95475 0.98045 1.01383 1.09313 Alpha virt. eigenvalues -- 1.13653 1.21506 1.21893 1.27761 1.42530 Alpha virt. eigenvalues -- 1.53006 1.53113 1.53261 1.60722 1.64533 Alpha virt. eigenvalues -- 1.73587 1.78181 1.81235 1.86664 1.89409 Alpha virt. eigenvalues -- 1.96351 2.01937 2.05457 2.05800 2.06419 Alpha virt. eigenvalues -- 2.07102 2.13711 2.17971 2.25919 2.25974 Alpha virt. eigenvalues -- 2.30145 2.31330 2.35461 2.50897 2.51908 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85079 Alpha virt. eigenvalues -- 2.89320 4.11768 4.27094 4.29072 4.38726 Alpha virt. eigenvalues -- 4.42736 4.53565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092692 0.566536 -0.042807 -0.021211 -0.023325 0.107696 2 C 0.566536 4.723809 0.566536 -0.023325 -0.041573 -0.023325 3 C -0.042807 0.566536 5.092692 0.107696 -0.023325 -0.021211 4 C -0.021211 -0.023325 0.107696 5.092692 0.566536 -0.042807 5 C -0.023325 -0.041573 -0.023325 0.566536 4.723809 0.566536 6 C 0.107696 -0.023325 -0.021211 -0.042807 0.566536 5.092692 7 H 0.364841 -0.025871 0.005211 0.000207 0.000374 -0.007197 8 H -0.054234 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054234 10 H -0.013110 -0.001340 0.001184 -0.008944 -0.035406 0.370461 11 H -0.007197 0.000374 0.000207 0.005211 -0.025871 0.364841 12 H 0.370461 -0.035406 -0.008944 0.001184 -0.001340 -0.013110 13 H 0.005211 -0.025871 0.364841 -0.007197 0.000374 0.000207 14 H -0.008944 -0.035406 0.370461 -0.013110 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013110 0.370461 -0.035406 -0.008944 16 H 0.000207 0.000374 -0.007197 0.364841 -0.025871 0.005211 7 8 9 10 11 12 1 C 0.364841 -0.054234 0.000339 -0.013110 -0.007197 0.370461 2 C -0.025871 0.377118 -0.001130 -0.001340 0.000374 -0.035406 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054234 -0.008944 0.005211 0.001184 5 C 0.000374 -0.001130 0.377118 -0.035406 -0.025871 -0.001340 6 C -0.007197 0.000339 -0.054234 0.370461 0.364841 -0.013110 7 H 0.567511 -0.007031 0.000054 0.000861 -0.001472 -0.041529 8 H -0.007031 0.617622 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617622 0.005750 -0.007031 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575627 -0.041529 -0.003859 11 H -0.001472 0.000054 -0.007031 -0.041529 0.567511 0.000861 12 H -0.041529 0.005750 -0.000051 -0.003859 0.000861 0.575627 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005009 15 H -0.000008 -0.000051 0.005750 0.005009 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008944 0.001184 0.000207 2 C -0.025871 -0.035406 -0.001340 0.000374 3 C 0.364841 0.370461 -0.013110 -0.007197 4 C -0.007197 -0.013110 0.370461 0.364841 5 C 0.000374 -0.001340 -0.035406 -0.025871 6 C 0.000207 0.001184 -0.008944 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005009 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005009 -0.000174 -0.000008 13 H 0.567511 -0.041529 0.000861 -0.001472 14 H -0.041529 0.575627 -0.003859 0.000861 15 H 0.000861 -0.003859 0.575627 -0.041529 16 H -0.001472 0.000861 -0.041529 0.567511 Mulliken charges: 1 1 C -0.338339 2 C -0.020161 3 C -0.338339 4 C -0.338339 5 C -0.020161 6 C -0.338339 7 H 0.144312 8 H 0.117051 9 H 0.117051 10 H 0.145582 11 H 0.144312 12 H 0.145582 13 H 0.144312 14 H 0.145582 15 H 0.145582 16 H 0.144312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096890 3 C -0.048445 4 C -0.048445 5 C 0.096890 6 C -0.048445 APT charges: 1 1 C 0.081391 2 C -0.122183 3 C 0.081391 4 C 0.081391 5 C -0.122183 6 C 0.081391 7 H -0.008536 8 H 0.004256 9 H 0.004256 10 H -0.013891 11 H -0.008536 12 H -0.013891 13 H -0.008536 14 H -0.013891 15 H -0.013891 16 H -0.008536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058964 2 C -0.117927 3 C 0.058964 4 C 0.058964 5 C -0.117927 6 C 0.058964 Electronic spatial extent (au): = 605.4687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5684 YY= -42.4895 ZZ= -35.6107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3212 YY= -4.5999 ZZ= 2.2788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0593 YYYY= -436.0854 ZZZZ= -94.8452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4676 XXZZ= -70.2693 YYZZ= -79.0134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251540036126D+02 E-N=-9.924554724113D+02 KE= 2.321695292704D+02 Symmetry A1 KE= 7.471305999478D+01 Symmetry A2 KE= 3.981816893264D+01 Symmetry B1 KE= 4.133587823096D+01 Symmetry B2 KE= 7.630242211201D+01 Exact polarizability: 80.953 0.000 72.792 0.000 0.000 55.245 Approx polarizability: 140.138 0.000 124.881 0.000 0.000 81.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.1378 -11.2601 0.0002 0.0008 0.0008 1.9317 Low frequencies --- 6.8664 133.8462 259.9736 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2034889 4.5932940 0.5232134 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -532.1378 133.8462 259.9736 Red. masses -- 9.1916 2.2395 6.7946 Frc consts -- 1.5335 0.0236 0.2706 IR Inten -- 0.3284 0.0000 0.2923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.04 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.04 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.04 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 338.9838 382.9209 400.7035 Red. masses -- 4.4922 2.0918 2.0880 Frc consts -- 0.3041 0.1807 0.1975 IR Inten -- 0.0000 5.5465 0.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.01 0.08 0.08 0.04 -0.04 -0.05 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.11 3 6 0.16 -0.21 -0.05 -0.01 0.08 0.08 -0.04 -0.04 -0.05 4 6 -0.16 -0.21 0.05 0.01 0.08 -0.08 -0.04 0.04 -0.05 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.11 6 6 -0.16 0.21 -0.05 -0.01 0.08 -0.08 0.04 0.04 -0.05 7 1 0.15 0.24 0.04 0.00 0.02 0.05 -0.02 0.07 -0.10 8 1 0.17 0.00 0.00 0.00 -0.54 -0.06 0.00 0.52 0.17 9 1 -0.17 0.00 0.00 0.00 -0.54 0.06 0.00 -0.52 0.17 10 1 -0.16 0.21 -0.05 0.01 0.26 -0.09 0.16 0.18 -0.06 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.05 -0.02 -0.07 -0.10 12 1 0.16 0.21 0.05 -0.01 0.26 0.09 0.16 -0.18 -0.06 13 1 0.15 -0.24 -0.04 0.00 0.02 0.05 0.02 0.07 -0.10 14 1 0.16 -0.21 -0.05 0.01 0.26 0.09 -0.16 -0.18 -0.06 15 1 -0.16 -0.21 0.05 -0.01 0.26 -0.09 -0.16 0.18 -0.06 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.05 0.02 -0.07 -0.10 7 8 9 B2 A1 A1 Frequencies -- 403.2785 436.5252 746.9185 Red. masses -- 1.7300 1.8297 1.4156 Frc consts -- 0.1658 0.2054 0.4653 IR Inten -- 2.7632 0.0484 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.04 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.02 -0.12 0.00 -0.10 0.09 0.00 0.13 0.00 3 6 0.09 -0.01 0.04 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.09 -0.01 -0.04 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 0.02 0.12 0.00 0.10 0.09 0.00 -0.13 0.00 6 6 0.09 -0.01 -0.04 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 0.04 0.02 0.28 -0.03 -0.01 -0.26 -0.02 -0.38 -0.13 8 1 0.00 0.07 -0.11 0.00 -0.26 0.06 0.00 -0.23 -0.06 9 1 0.00 0.07 0.11 0.00 0.26 0.06 0.00 0.23 -0.06 10 1 0.37 -0.06 -0.06 0.34 -0.10 -0.04 0.08 -0.21 0.01 11 1 -0.04 0.02 -0.28 -0.03 0.01 -0.26 -0.02 0.38 -0.13 12 1 -0.37 -0.06 0.06 0.34 0.10 -0.04 0.08 0.21 0.01 13 1 -0.04 0.02 0.28 0.03 -0.01 -0.26 0.02 -0.38 -0.13 14 1 0.37 -0.06 0.06 -0.34 0.10 -0.04 -0.08 0.21 0.01 15 1 -0.37 -0.06 -0.06 -0.34 -0.10 -0.04 -0.08 -0.21 0.01 16 1 0.04 0.02 -0.28 0.03 0.01 -0.26 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 767.7252 783.8500 833.5783 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5059 0.3999 0.4503 IR Inten -- 39.9491 2.2725 22.7171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.00 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.30 0.20 0.06 -0.37 -0.01 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.28 -0.03 -0.06 0.32 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.30 0.20 0.06 0.37 -0.01 12 1 0.03 0.14 0.02 -0.19 -0.28 -0.03 -0.06 -0.32 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.30 -0.20 0.06 0.37 0.01 14 1 -0.03 0.14 0.02 -0.19 0.28 0.03 -0.06 0.32 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.28 0.03 -0.06 -0.32 0.02 16 1 0.01 -0.39 0.06 0.07 0.30 -0.20 0.06 -0.37 0.01 13 14 15 A2 A2 A1 Frequencies -- 864.2233 961.5713 981.4510 Red. masses -- 1.1931 1.0614 1.2478 Frc consts -- 0.5250 0.5782 0.7082 IR Inten -- 0.0000 0.0000 2.4838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.03 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.03 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.03 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.21 -0.16 -0.01 0.35 0.08 8 1 0.12 0.00 0.00 0.22 0.00 0.00 0.00 -0.29 -0.06 9 1 -0.12 0.00 0.00 -0.22 0.00 0.00 0.00 0.29 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.03 -0.27 0.00 11 1 0.08 -0.30 0.17 0.17 0.21 0.16 -0.01 -0.35 0.08 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.03 0.27 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.21 0.16 0.01 0.35 0.08 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.03 0.27 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.03 -0.27 0.00 16 1 0.08 0.30 -0.17 0.17 -0.21 -0.16 0.01 -0.35 0.08 16 17 18 B1 B2 A2 Frequencies -- 991.0998 1013.1315 1020.8582 Red. masses -- 1.0817 1.3831 1.2405 Frc consts -- 0.6261 0.8365 0.7617 IR Inten -- 0.0904 0.2640 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.06 0.33 0.03 8 1 0.28 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.28 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.06 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.06 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.06 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.5624 1039.8835 1079.9456 Red. masses -- 1.4051 1.4100 1.3608 Frc consts -- 0.8912 0.8984 0.9351 IR Inten -- 0.1329 42.6366 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.00 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.00 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.00 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.00 -0.03 0.08 0.01 0.01 7 1 -0.24 0.12 -0.20 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.33 0.07 0.00 0.44 0.09 0.00 0.41 0.03 9 1 0.00 -0.33 0.07 0.00 0.44 -0.09 0.00 -0.41 0.03 10 1 0.08 -0.25 0.00 -0.07 0.20 -0.01 -0.03 -0.32 0.03 11 1 -0.24 -0.12 -0.20 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.25 0.00 0.07 0.20 0.01 -0.03 0.32 0.03 13 1 0.24 0.12 -0.20 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.25 0.00 -0.07 0.20 0.01 0.03 0.32 0.03 15 1 -0.08 -0.25 0.00 0.07 0.20 -0.01 0.03 -0.32 0.03 16 1 0.24 -0.12 -0.20 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1080.9364 1284.7787 1287.3494 Red. masses -- 1.3342 1.3790 2.1692 Frc consts -- 0.9185 1.3411 2.1180 IR Inten -- 7.0781 0.8788 0.2190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 0.04 -0.03 0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 0.05 -0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 -0.04 -0.03 0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 0.04 -0.03 -0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.05 0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 -0.04 -0.03 -0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 -0.02 0.12 0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 0.06 -0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 0.06 0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 -0.43 -0.05 -0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 0.02 0.12 -0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 0.43 -0.05 0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 0.02 0.12 0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 -0.43 -0.05 0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 0.43 -0.05 -0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 -0.02 0.12 -0.02 25 26 27 A1 A2 B1 Frequencies -- 1294.3149 1304.3543 1447.5676 Red. masses -- 2.0121 1.2587 1.3222 Frc consts -- 1.9860 1.2618 1.6323 IR Inten -- 0.5653 0.0000 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.02 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.02 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.02 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.02 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1459.3544 1543.1956 1557.0528 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4915 1.8805 1.8470 IR Inten -- 0.0000 0.3479 5.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.15 0.03 -0.33 0.15 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.15 0.03 0.33 0.15 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.15 0.03 -0.33 -0.15 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.15 0.03 0.33 -0.15 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.8520 1638.6031 3133.7834 Red. masses -- 1.8748 3.4681 1.0845 Frc consts -- 2.7395 5.4864 6.2753 IR Inten -- 0.1991 0.0000 8.7184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.02 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.02 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.02 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.02 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3137.1232 3147.5169 3151.6407 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2951 6.1767 6.2110 IR Inten -- 33.3161 0.0000 10.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3156.6580 3162.3989 3225.8622 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1951 6.2434 6.8459 IR Inten -- 31.5245 5.2713 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.02 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.02 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.02 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.02 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3226.9986 3236.9902 3240.7956 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8449 6.8828 6.8956 IR Inten -- 1.1629 14.5339 48.3790 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.24558 505.88548 791.30753 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21321 0.17121 0.10946 Rotational constants (GHZ): 4.44249 3.56749 2.28071 1 imaginary frequencies ignored. Zero-point vibrational energy 369467.6 (Joules/Mol) 88.30487 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.57 374.04 487.72 550.94 576.52 (Kelvin) 580.23 628.06 1074.65 1104.58 1127.78 1199.33 1243.42 1383.48 1412.09 1425.97 1457.67 1468.79 1492.82 1496.16 1553.80 1555.22 1848.51 1852.21 1862.23 1876.67 2082.72 2099.68 2220.31 2240.25 2265.86 2357.58 4508.81 4513.61 4528.57 4534.50 4541.72 4549.98 4641.29 4642.93 4657.30 4662.78 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111952 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.531 75.892 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.508 18.570 11.551 Vibration 1 0.613 1.920 2.890 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.028 Vibration 5 0.767 1.469 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.320293D-51 -51.494452 -118.570358 Total V=0 0.171156D+14 13.233392 30.471010 Vib (Bot) 0.151824D-63 -63.818659 -146.947893 Vib (Bot) 1 0.152164D+01 0.182313 0.419790 Vib (Bot) 2 0.747131D+00 -0.126603 -0.291515 Vib (Bot) 3 0.548121D+00 -0.261123 -0.601259 Vib (Bot) 4 0.471208D+00 -0.326787 -0.752455 Vib (Bot) 5 0.444579D+00 -0.352051 -0.810626 Vib (Bot) 6 0.440905D+00 -0.355655 -0.818925 Vib (Bot) 7 0.397109D+00 -0.401090 -0.923543 Vib (V=0) 0.811306D+01 0.909185 2.093475 Vib (V=0) 1 0.210169D+01 0.322568 0.742740 Vib (V=0) 2 0.139900D+01 0.145818 0.335759 Vib (V=0) 3 0.124191D+01 0.094092 0.216654 Vib (V=0) 4 0.118705D+01 0.074469 0.171471 Vib (V=0) 5 0.116907D+01 0.067839 0.156206 Vib (V=0) 6 0.116663D+01 0.066934 0.154120 Vib (V=0) 7 0.113851D+01 0.056337 0.129721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721788D+05 4.858409 11.186901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000633 0.000001620 -0.000000509 2 6 0.000000000 -0.000000618 0.000000642 3 6 0.000000633 0.000001620 -0.000000509 4 6 0.000000633 -0.000001620 -0.000000509 5 6 0.000000000 0.000000618 0.000000642 6 6 -0.000000633 -0.000001620 -0.000000509 7 1 0.000000052 0.000000321 0.000000203 8 1 0.000000000 -0.000000544 -0.000000048 9 1 0.000000000 0.000000544 -0.000000048 10 1 0.000000044 0.000000404 0.000000009 11 1 0.000000052 -0.000000321 0.000000203 12 1 0.000000044 -0.000000404 0.000000009 13 1 -0.000000052 0.000000321 0.000000203 14 1 -0.000000044 -0.000000404 0.000000009 15 1 -0.000000044 0.000000404 0.000000009 16 1 -0.000000052 -0.000000321 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001620 RMS 0.000000587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000857 RMS 0.000000224 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03062 0.00177 0.00550 0.00694 0.00939 Eigenvalues --- 0.01015 0.01238 0.01504 0.02160 0.02419 Eigenvalues --- 0.02444 0.02532 0.02640 0.02648 0.02871 Eigenvalues --- 0.04081 0.04517 0.05142 0.05195 0.05269 Eigenvalues --- 0.05794 0.05837 0.06274 0.06326 0.09630 Eigenvalues --- 0.12028 0.12220 0.16251 0.30647 0.31626 Eigenvalues --- 0.34560 0.34900 0.35761 0.35974 0.35986 Eigenvalues --- 0.36070 0.36101 0.36359 0.37267 0.39952 Eigenvalues --- 0.42933 0.51420 Eigenvalue 1 is -3.06D-02 should be greater than 0.000000 Eigenvector: R2 R7 D53 D34 D44 1 -0.51647 0.51647 -0.15724 0.15724 -0.15724 D16 D24 D50 D40 D6 1 0.15724 -0.11613 0.11613 0.11613 -0.11613 Angle between quadratic step and forces= 47.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16970 0.00000 0.00000 0.00008 0.00008 4.16978 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63288 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16970 0.00000 0.00000 0.00008 0.00008 4.16978 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63288 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63288 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R17 4.20636 0.00000 0.00000 0.00002 0.00002 4.20638 R18 4.20636 0.00000 0.00000 0.00002 0.00002 4.20638 A1 1.80631 0.00000 0.00000 -0.00001 -0.00001 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57972 0.00000 0.00000 -0.00002 -0.00002 1.57971 A6 1.99721 0.00000 0.00000 0.00000 0.00000 1.99722 A7 2.13366 0.00000 0.00000 0.00001 0.00001 2.13366 A8 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A9 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A10 1.80631 0.00000 0.00000 -0.00001 -0.00001 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57972 0.00000 0.00000 -0.00002 -0.00002 1.57971 A15 1.99721 0.00000 0.00000 0.00000 0.00000 1.99722 A16 1.80631 0.00000 0.00000 -0.00001 -0.00001 1.80630 A17 1.57972 0.00000 0.00000 -0.00002 -0.00002 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99721 0.00000 0.00000 0.00000 0.00000 1.99722 A22 2.13366 0.00000 0.00000 0.00001 0.00001 2.13366 A23 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A24 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 A25 1.80631 0.00000 0.00000 -0.00001 -0.00001 1.80630 A26 1.57972 0.00000 0.00000 -0.00002 -0.00002 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99721 0.00000 0.00000 0.00000 0.00000 1.99722 A31 1.56187 0.00000 0.00000 0.00002 0.00002 1.56189 A32 1.56187 0.00000 0.00000 0.00002 0.00002 1.56189 A33 1.56187 0.00000 0.00000 0.00002 0.00002 1.56189 A34 1.56187 0.00000 0.00000 0.00002 0.00002 1.56189 D1 1.12059 0.00000 0.00000 0.00003 0.00003 1.12062 D2 -1.64457 0.00000 0.00000 0.00000 0.00000 -1.64456 D3 3.08341 0.00000 0.00000 0.00002 0.00002 3.08342 D4 0.31825 0.00000 0.00000 -0.00001 -0.00001 0.31824 D5 -0.59381 0.00000 0.00000 0.00005 0.00005 -0.59376 D6 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D16 1.84581 0.00000 0.00000 -0.00002 -0.00002 1.84578 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80416 0.00000 0.00000 0.00001 0.00001 -1.80416 D19 -1.12059 0.00000 0.00000 -0.00003 -0.00003 -1.12062 D20 -3.08341 0.00000 0.00000 -0.00002 -0.00002 -3.08342 D21 0.59381 0.00000 0.00000 -0.00005 -0.00005 0.59376 D22 1.64457 0.00000 0.00000 0.00000 0.00000 1.64456 D23 -0.31825 0.00000 0.00000 0.00001 0.00001 -0.31824 D24 -2.92421 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D27 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D28 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D29 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 D34 -1.84581 0.00000 0.00000 0.00002 0.00002 -1.84578 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80416 0.00000 0.00000 -0.00001 -0.00001 1.80416 D37 1.12059 0.00000 0.00000 0.00003 0.00003 1.12062 D38 -1.64457 0.00000 0.00000 0.00000 0.00000 -1.64456 D39 -0.59381 0.00000 0.00000 0.00005 0.00005 -0.59376 D40 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D41 3.08341 0.00000 0.00000 0.00002 0.00002 3.08342 D42 0.31825 0.00000 0.00000 -0.00001 -0.00001 0.31824 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84581 0.00000 0.00000 -0.00002 -0.00002 1.84578 D45 -1.80416 0.00000 0.00000 0.00001 0.00001 -1.80416 D46 -1.12059 0.00000 0.00000 -0.00003 -0.00003 -1.12062 D47 0.59381 0.00000 0.00000 -0.00005 -0.00005 0.59376 D48 -3.08341 0.00000 0.00000 -0.00002 -0.00002 -3.08342 D49 1.64457 0.00000 0.00000 0.00000 0.00000 1.64456 D50 -2.92421 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D51 -0.31825 0.00000 0.00000 0.00001 0.00001 -0.31824 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84581 0.00000 0.00000 0.00002 0.00002 -1.84578 D54 1.80416 0.00000 0.00000 -0.00001 -0.00001 1.80416 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.508457D-10 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) 2.2065 -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) 2.2065 -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 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9291 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9377 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5114 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4318 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2495 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1512 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1512 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4941 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9291 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9377 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5114 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4318 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4941 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5114 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9377 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9291 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4318 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2495 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1512 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1512 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4941 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5114 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9377 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9291 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4318 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4886 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4886 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4886 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2267 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6662 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2342 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.023 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.545 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.975 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8961 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8961 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1289 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.975 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1289 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.757 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.371 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2053 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6662 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.023 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2267 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2342 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.545 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.975 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8961 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8961 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1289 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.975 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1289 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.757 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.371 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2053 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2267 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.023 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.545 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2342 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.757 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.371 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2053 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.023 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6662 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2267 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.545 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2342 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.757 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.371 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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0629,0.00007000,0.00025309,0.00007216,0.00004897,-0.00048192,0.0004381 3,-0.00009750,0.00004804,0.00024943,-0.02580703,-0.00669336,-0.0108991 5,0.12652129,0.03456816,0.12508457||0.00000063,-0.00000162,0.00000051, 0.,0.00000062,-0.00000064,-0.00000063,-0.00000162,0.00000051,-0.000000 63,0.00000162,0.00000051,0.,-0.00000062,-0.00000064,0.00000063,0.00000 162,0.00000051,-0.00000005,-0.00000032,-0.00000020,0.,0.00000054,0.000 00005,0.,-0.00000054,0.00000005,-0.00000004,-0.00000040,0.,-0.00000005 ,0.00000032,-0.00000020,-0.00000004,0.00000040,0.,0.00000005,-0.000000 32,-0.00000020,0.00000004,0.00000040,0.,0.00000004,-0.00000040,0.,0.00 000005,0.00000032,-0.00000020|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 12:48:24 2014.