Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5476. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) boat hf new.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=(calcfc,ts) hf/3-21g geom=connectivity -------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- g) boat hf new -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17701 -1.22012 1.1031 C 0.41175 0. 1.42831 C -0.17701 1.22012 1.1031 C -0.17701 1.22012 -1.1031 C 0.41175 0. -1.42831 C -0.17701 -1.22012 -1.1031 H 0.34422 -2.14703 1.3282 H 1.48683 0. 1.61472 H 1.48683 0. -1.61472 H -1.26085 -1.30022 -1.11288 H 0.34422 -2.14703 -1.3282 H -1.26085 -1.30022 1.11288 H 0.34422 2.14703 1.3282 H -1.26085 1.30022 1.11288 H -1.26085 1.30022 -1.11288 H 0.34422 2.14703 -1.3282 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) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 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) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2062 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) 1.3932 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) 1.3932 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) 2.2258 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2258 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4987 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7234 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9375 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9518 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5159 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2676 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1454 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4987 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7234 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9375 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9519 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5158 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4242 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4987 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5158 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9519 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9375 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7234 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4242 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2676 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1454 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1454 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4987 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5159 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9518 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9375 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7234 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4242 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4841 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4841 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4842 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2646 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2112 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0539 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4963 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9857 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8906 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8906 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1237 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9857 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1237 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7662 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3879 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1852 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0538 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2646 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2112 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.4964 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9857 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8906 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8906 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1237 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9857 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1237 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7662 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3879 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1852 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2646 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0538 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.4964 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.661 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2112 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7662 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3879 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1852 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0539 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.661 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2646 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.4963 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2112 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7662 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3879 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= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177006 -1.220118 1.103097 2 6 0 0.411749 0.000000 1.428308 3 6 0 -0.177006 1.220118 1.103097 4 6 0 -0.177006 1.220118 -1.103097 5 6 0 0.411749 0.000000 -1.428308 6 6 0 -0.177006 -1.220118 -1.103097 7 1 0 0.344224 -2.147034 1.328199 8 1 0 1.486831 0.000000 1.614719 9 1 0 1.486831 0.000000 -1.614719 10 1 0 -1.260850 -1.300215 -1.112883 11 1 0 0.344224 -2.147034 -1.328199 12 1 0 -1.260850 -1.300215 1.112883 13 1 0 0.344224 2.147034 1.328200 14 1 0 -1.260850 1.300215 1.112882 15 1 0 -1.260850 1.300215 -1.112882 16 1 0 0.344224 2.147034 -1.328200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393227 0.000000 3 C 2.440236 1.393227 0.000000 4 C 3.289687 2.871120 2.206194 0.000000 5 C 2.871120 2.856616 2.871120 1.393227 0.000000 6 C 2.206194 2.871120 3.289687 2.440236 1.393227 7 H 1.086980 2.150427 3.414684 4.185761 3.494660 8 H 2.125747 1.091123 2.125747 3.412267 3.227354 9 H 3.412267 3.227354 3.412267 2.125747 1.091123 10 H 2.468137 3.308443 3.526665 2.743518 2.141878 11 H 2.653687 3.494660 4.185761 3.414684 2.150427 12 H 1.086844 2.141878 2.743518 3.526665 3.308443 13 H 3.414684 2.150427 1.086980 2.653688 3.494660 14 H 2.743518 2.141878 1.086844 2.468136 3.308443 15 H 3.526664 3.308443 2.468136 1.086844 2.141878 16 H 4.185761 3.494660 2.653688 1.086980 2.150427 6 7 8 9 10 6 C 0.000000 7 H 2.653687 0.000000 8 H 3.412267 2.448959 0.000000 9 H 2.125747 3.817862 3.229438 0.000000 10 H 1.086844 3.041751 4.084131 3.080933 0.000000 11 H 1.086980 2.656398 3.817862 2.448959 1.827492 12 H 2.468137 1.827492 3.080933 4.084131 2.225766 13 H 4.185761 4.294068 2.448959 3.817863 4.518703 14 H 3.526664 3.808694 3.080933 4.084130 3.422903 15 H 2.743518 4.518702 4.084130 3.080933 2.600430 16 H 3.414684 5.049304 3.817863 2.448959 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.041751 0.000000 13 H 5.049304 3.808694 0.000000 14 H 4.518702 2.600430 1.827492 0.000000 15 H 3.808694 3.422903 3.041751 2.225764 0.000000 16 H 4.294068 4.518703 2.656400 3.041751 1.827492 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 1.220118 1.103097 0.177006 2 6 0 0.000000 1.428308 -0.411749 3 6 0 -1.220118 1.103097 0.177006 4 6 0 -1.220118 -1.103097 0.177006 5 6 0 0.000000 -1.428308 -0.411749 6 6 0 1.220118 -1.103097 0.177006 7 1 0 2.147034 1.328199 -0.344224 8 1 0 0.000000 1.614719 -1.486831 9 1 0 0.000000 -1.614719 -1.486831 10 1 0 1.300215 -1.112883 1.260850 11 1 0 2.147034 -1.328199 -0.344224 12 1 0 1.300215 1.112883 1.260850 13 1 0 -2.147034 1.328199 -0.344224 14 1 0 -1.300215 1.112883 1.260850 15 1 0 -1.300215 -1.112883 1.260850 16 1 0 -2.147034 -1.328199 -0.344224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423129 3.5680957 2.2807516 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1586100618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599794515 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0034 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.75D-02 8.09D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.64D-03 2.49D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.38D-04 1.93D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.71D-06 2.47D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.72D-10 2.52D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.09D-12 2.97D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.59D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 112 with 15 vectors. 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17576 -11.17524 -11.17481 -11.17454 -11.15891 Alpha occ. eigenvalues -- -11.15809 -1.08143 -1.03534 -0.93556 -0.87747 Alpha occ. eigenvalues -- -0.76857 -0.72315 -0.65590 -0.62376 -0.60586 Alpha occ. eigenvalues -- -0.56179 -0.53610 -0.51458 -0.50467 -0.47872 Alpha occ. eigenvalues -- -0.47461 -0.30421 -0.29791 Alpha virt. eigenvalues -- 0.14703 0.15437 0.26366 0.28505 0.30255 Alpha virt. eigenvalues -- 0.31101 0.33121 0.35578 0.37423 0.37719 Alpha virt. eigenvalues -- 0.38087 0.41756 0.42271 0.48065 0.53372 Alpha virt. eigenvalues -- 0.58475 0.62609 0.83914 0.87948 0.95818 Alpha virt. eigenvalues -- 0.97018 0.99286 1.00639 1.02077 1.06540 Alpha virt. eigenvalues -- 1.06875 1.08792 1.12623 1.15205 1.18032 Alpha virt. eigenvalues -- 1.24758 1.25337 1.30169 1.31205 1.31825 Alpha virt. eigenvalues -- 1.35937 1.36085 1.36438 1.39131 1.39695 Alpha virt. eigenvalues -- 1.42310 1.45601 1.46060 1.59846 1.77002 Alpha virt. eigenvalues -- 1.82585 1.82853 1.95839 2.06131 2.59213 Alpha virt. eigenvalues -- 2.62709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310203 0.437172 -0.098218 -0.017544 -0.026492 0.087942 2 C 0.437172 5.260977 0.437172 -0.026492 -0.068433 -0.026492 3 C -0.098218 0.437172 5.310203 0.087942 -0.026492 -0.017544 4 C -0.017544 -0.026492 0.087942 5.310203 0.437172 -0.098218 5 C -0.026492 -0.068433 -0.026492 0.437172 5.260977 0.437172 6 C 0.087942 -0.026492 -0.017544 -0.098218 0.437172 5.310203 7 H 0.389828 -0.043343 0.002898 0.000096 0.000293 -0.007381 8 H -0.042653 0.403988 -0.042653 0.000353 -0.000215 0.000353 9 H 0.000353 -0.000215 0.000353 -0.042653 0.403988 -0.042653 10 H -0.013967 -0.000068 0.000271 0.000792 -0.052997 0.392114 11 H -0.007381 0.000293 0.000096 0.002898 -0.043343 0.389828 12 H 0.392114 -0.052997 0.000792 0.000271 -0.000068 -0.013967 13 H 0.002898 -0.043343 0.389828 -0.007381 0.000293 0.000096 14 H 0.000792 -0.052997 0.392114 -0.013967 -0.000068 0.000271 15 H 0.000271 -0.000068 -0.013967 0.392114 -0.052997 0.000792 16 H 0.000096 0.000293 -0.007381 0.389828 -0.043343 0.002898 7 8 9 10 11 12 1 C 0.389828 -0.042653 0.000353 -0.013967 -0.007381 0.392114 2 C -0.043343 0.403988 -0.000215 -0.000068 0.000293 -0.052997 3 C 0.002898 -0.042653 0.000353 0.000271 0.000096 0.000792 4 C 0.000096 0.000353 -0.042653 0.000792 0.002898 0.000271 5 C 0.000293 -0.000215 0.403988 -0.052997 -0.043343 -0.000068 6 C -0.007381 0.000353 -0.042653 0.392114 0.389828 -0.013967 7 H 0.472453 -0.002246 -0.000005 0.000164 0.000056 -0.023977 8 H -0.002246 0.473110 0.000036 -0.000004 -0.000005 0.002254 9 H -0.000005 0.000036 0.473110 0.002254 -0.002246 -0.000004 10 H 0.000164 -0.000004 0.002254 0.481918 -0.023977 -0.001130 11 H 0.000056 -0.000005 -0.002246 -0.023977 0.472453 0.000164 12 H -0.023977 0.002254 -0.000004 -0.001130 0.000164 0.481918 13 H -0.000051 -0.002246 -0.000005 -0.000003 -0.000001 -0.000025 14 H -0.000025 0.002254 -0.000004 -0.000048 -0.000003 0.001654 15 H -0.000003 -0.000004 0.002254 0.001654 -0.000025 -0.000048 16 H -0.000001 -0.000005 -0.002246 -0.000025 -0.000051 -0.000003 13 14 15 16 1 C 0.002898 0.000792 0.000271 0.000096 2 C -0.043343 -0.052997 -0.000068 0.000293 3 C 0.389828 0.392114 -0.013967 -0.007381 4 C -0.007381 -0.013967 0.392114 0.389828 5 C 0.000293 -0.000068 -0.052997 -0.043343 6 C 0.000096 0.000271 0.000792 0.002898 7 H -0.000051 -0.000025 -0.000003 -0.000001 8 H -0.002246 0.002254 -0.000004 -0.000005 9 H -0.000005 -0.000004 0.002254 -0.002246 10 H -0.000003 -0.000048 0.001654 -0.000025 11 H -0.000001 -0.000003 -0.000025 -0.000051 12 H -0.000025 0.001654 -0.000048 -0.000003 13 H 0.472453 -0.023977 0.000164 0.000056 14 H -0.023977 0.481918 -0.001130 0.000164 15 H 0.000164 -0.001130 0.481918 -0.023977 16 H 0.000056 0.000164 -0.023977 0.472453 Mulliken charges: 1 1 C -0.415414 2 C -0.225448 3 C -0.415414 4 C -0.415414 5 C -0.225448 6 C -0.415414 7 H 0.211244 8 H 0.207684 9 H 0.207684 10 H 0.213051 11 H 0.211244 12 H 0.213051 13 H 0.211244 14 H 0.213051 15 H 0.213051 16 H 0.211244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017764 3 C 0.008882 4 C 0.008882 5 C -0.017764 6 C 0.008882 APT charges: 1 1 C -0.992630 2 C -0.360568 3 C -0.992630 4 C -0.992630 5 C -0.360568 6 C -0.992630 7 H 0.538936 8 H 0.446609 9 H 0.446609 10 H 0.410674 11 H 0.538936 12 H 0.410674 13 H 0.538936 14 H 0.410674 15 H 0.410674 16 H 0.538936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043020 2 C 0.086041 3 C -0.043020 4 C -0.043020 5 C 0.086041 6 C -0.043020 Electronic spatial extent (au): = 607.6628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1715 Tot= 0.1715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7237 YY= -44.6287 ZZ= -36.2831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1548 YY= -5.7502 ZZ= 2.5954 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4801 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3539 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.8251 YYYY= -459.1841 ZZZZ= -90.0903 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.9388 XXZZ= -69.7717 YYZZ= -79.5055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251586100618D+02 E-N=-9.883347168188D+02 KE= 2.308118451062D+02 Symmetry A1 KE= 7.433501993261D+01 Symmetry A2 KE= 3.963895325007D+01 Symmetry B1 KE= 4.096823564982D+01 Symmetry B2 KE= 7.586963627369D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.293 0.000 62.539 0.000 0.000 48.595 Calling FoFJK, ICntrl= 100147 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 -0.001519101 0.002278352 0.001132789 2 6 0.002635804 0.000000000 -0.009765232 3 6 -0.001519101 -0.002278352 0.001132789 4 6 -0.001519101 -0.002278352 -0.001132789 5 6 0.002635804 0.000000000 0.009765232 6 6 -0.001519101 0.002278352 -0.001132789 7 1 -0.003826422 0.008467531 -0.003129838 8 1 -0.010453581 0.000000000 -0.001025886 9 1 -0.010453581 0.000000000 0.001025886 10 1 0.009254412 0.001156538 0.000589585 11 1 -0.003826422 0.008467531 0.003129838 12 1 0.009254412 0.001156538 -0.000589585 13 1 -0.003826422 -0.008467531 -0.003129838 14 1 0.009254412 -0.001156538 -0.000589585 15 1 0.009254412 -0.001156538 0.000589585 16 1 -0.003826422 -0.008467531 0.003129838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453581 RMS 0.004988036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013334817 RMS 0.004072437 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06688 0.00208 0.00668 0.01077 0.01201 Eigenvalues --- 0.01263 0.01492 0.01736 0.02644 0.02931 Eigenvalues --- 0.03035 0.03040 0.03180 0.03214 0.03487 Eigenvalues --- 0.04781 0.05219 0.05918 0.06025 0.06039 Eigenvalues --- 0.06771 0.06976 0.07338 0.07581 0.11338 Eigenvalues --- 0.13900 0.14376 0.19042 0.31264 0.32441 Eigenvalues --- 0.34169 0.35269 0.35699 0.36683 0.36705 Eigenvalues --- 0.36772 0.36912 0.37290 0.37296 0.41228 Eigenvalues --- 0.44768 0.53742 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R5 R10 1 0.50509 -0.50509 -0.14819 0.14819 0.14819 R1 D53 D34 D44 D16 1 -0.14819 0.14776 -0.14776 0.14776 -0.14776 RFO step: Lambda0=0.000000000D+00 Lambda=-5.99035018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03173661 RMS(Int)= 0.00015346 Iteration 2 RMS(Cart)= 0.00012651 RMS(Int)= 0.00006745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006745 ClnCor: largest displacement from symmetrization is 3.61D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 -0.01333 0.00000 -0.02337 -0.02337 2.60945 R2 4.16910 -0.00657 0.00000 -0.12145 -0.12128 4.04782 R3 2.05409 -0.00970 0.00000 -0.02527 -0.02527 2.02882 R4 2.05384 -0.00931 0.00000 -0.02413 -0.02413 2.02971 R5 2.63282 -0.01333 0.00000 -0.02337 -0.02337 2.60945 R6 2.06192 -0.01048 0.00000 -0.02861 -0.02861 2.03332 R7 4.16910 -0.00657 0.00000 -0.12145 -0.12128 4.04782 R8 2.05409 -0.00970 0.00000 -0.02527 -0.02527 2.02882 R9 2.05384 -0.00931 0.00000 -0.02413 -0.02413 2.02971 R10 2.63282 -0.01333 0.00000 -0.02337 -0.02337 2.60945 R11 2.05384 -0.00931 0.00000 -0.02413 -0.02413 2.02971 R12 2.05409 -0.00970 0.00000 -0.02527 -0.02527 2.02882 R13 2.63282 -0.01333 0.00000 -0.02337 -0.02337 2.60945 R14 2.06192 -0.01048 0.00000 -0.02861 -0.02861 2.03332 R15 2.05384 -0.00931 0.00000 -0.02413 -0.02413 2.02971 R16 2.05409 -0.00970 0.00000 -0.02527 -0.02527 2.02882 R17 4.20609 -0.00141 0.00000 -0.05040 -0.05057 4.15552 R18 4.20609 -0.00141 0.00000 -0.05040 -0.05057 4.15552 A1 1.80639 -0.00073 0.00000 -0.00466 -0.00477 1.80163 A2 2.08957 0.00011 0.00000 -0.00053 -0.00061 2.08896 A3 2.07585 -0.00016 0.00000 -0.00133 -0.00135 2.07450 A4 1.77940 -0.00096 0.00000 -0.01622 -0.01628 1.76312 A5 1.57980 0.00130 0.00000 0.01740 0.01753 1.59733 A6 1.99708 0.00030 0.00000 0.00438 0.00446 2.00154 A7 2.13397 -0.00052 0.00000 -0.00936 -0.00940 2.12457 A8 2.04457 0.00044 0.00000 0.00531 0.00532 2.04990 A9 2.04457 0.00044 0.00000 0.00531 0.00532 2.04990 A10 1.80639 -0.00073 0.00000 -0.00466 -0.00477 1.80163 A11 2.08957 0.00011 0.00000 -0.00053 -0.00061 2.08896 A12 2.07585 -0.00016 0.00000 -0.00133 -0.00135 2.07450 A13 1.77940 -0.00096 0.00000 -0.01622 -0.01628 1.76312 A14 1.57980 0.00130 0.00000 0.01740 0.01753 1.59733 A15 1.99708 0.00030 0.00000 0.00438 0.00446 2.00154 A16 1.80639 -0.00073 0.00000 -0.00466 -0.00477 1.80163 A17 1.57980 0.00130 0.00000 0.01740 0.01753 1.59733 A18 1.77940 -0.00096 0.00000 -0.01622 -0.01628 1.76312 A19 2.07585 -0.00016 0.00000 -0.00133 -0.00135 2.07450 A20 2.08957 0.00011 0.00000 -0.00053 -0.00061 2.08896 A21 1.99708 0.00030 0.00000 0.00438 0.00446 2.00154 A22 2.13397 -0.00052 0.00000 -0.00936 -0.00940 2.12457 A23 2.04457 0.00044 0.00000 0.00531 0.00532 2.04990 A24 2.04457 0.00044 0.00000 0.00531 0.00532 2.04990 A25 1.80639 -0.00073 0.00000 -0.00466 -0.00477 1.80163 A26 1.57980 0.00130 0.00000 0.01740 0.01753 1.59733 A27 1.77940 -0.00096 0.00000 -0.01622 -0.01628 1.76312 A28 2.07585 -0.00016 0.00000 -0.00133 -0.00135 2.07450 A29 2.08957 0.00011 0.00000 -0.00053 -0.00061 2.08896 A30 1.99708 0.00030 0.00000 0.00438 0.00446 2.00154 A31 1.56179 -0.00130 0.00000 -0.01740 -0.01753 1.54426 A32 1.56179 -0.00130 0.00000 -0.01740 -0.01753 1.54426 A33 1.56179 -0.00130 0.00000 -0.01740 -0.01753 1.54426 A34 1.56179 -0.00130 0.00000 -0.01740 -0.01753 1.54426 D1 1.12024 0.00185 0.00000 0.01529 0.01531 1.13556 D2 -1.64523 0.00069 0.00000 0.01023 0.01027 -1.63496 D3 3.08332 0.00017 0.00000 -0.00866 -0.00869 3.07462 D4 0.31785 -0.00098 0.00000 -0.01372 -0.01373 0.30411 D5 -0.59435 0.00079 0.00000 -0.00218 -0.00223 -0.59658 D6 2.92336 -0.00037 0.00000 -0.00724 -0.00727 2.91609 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 -0.00010 0.00000 -0.00283 -0.00283 -2.09698 D9 2.17975 -0.00061 0.00000 -0.00971 -0.00962 2.17014 D10 -2.17975 0.00061 0.00000 0.00971 0.00962 -2.17014 D11 2.00929 0.00052 0.00000 0.00688 0.00678 2.01607 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00010 0.00000 0.00283 0.00283 2.09698 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 -0.00052 0.00000 -0.00688 -0.00678 -2.01607 D16 1.84597 -0.00011 0.00000 0.00444 0.00440 1.85037 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80446 0.00042 0.00000 0.00924 0.00916 -1.79530 D19 -1.12024 -0.00185 0.00000 -0.01529 -0.01531 -1.13556 D20 -3.08332 -0.00017 0.00000 0.00866 0.00869 -3.07462 D21 0.59435 -0.00079 0.00000 0.00218 0.00223 0.59658 D22 1.64523 -0.00069 0.00000 -0.01023 -0.01027 1.63496 D23 -0.31785 0.00098 0.00000 0.01372 0.01373 -0.30411 D24 -2.92336 0.00037 0.00000 0.00724 0.00727 -2.91609 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09414 0.00010 0.00000 0.00283 0.00283 2.09698 D27 -2.17975 0.00061 0.00000 0.00971 0.00962 -2.17014 D28 2.17975 -0.00061 0.00000 -0.00971 -0.00962 2.17014 D29 -2.00929 -0.00052 0.00000 -0.00688 -0.00678 -2.01607 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09414 -0.00010 0.00000 -0.00283 -0.00283 -2.09698 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00052 0.00000 0.00688 0.00678 2.01607 D34 -1.84597 0.00011 0.00000 -0.00444 -0.00440 -1.85037 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80446 -0.00042 0.00000 -0.00924 -0.00916 1.79530 D37 1.12024 0.00185 0.00000 0.01529 0.01531 1.13556 D38 -1.64523 0.00069 0.00000 0.01023 0.01027 -1.63496 D39 -0.59435 0.00079 0.00000 -0.00218 -0.00223 -0.59658 D40 2.92336 -0.00037 0.00000 -0.00724 -0.00727 2.91609 D41 3.08332 0.00017 0.00000 -0.00866 -0.00869 3.07462 D42 0.31785 -0.00098 0.00000 -0.01372 -0.01373 0.30411 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84597 -0.00011 0.00000 0.00444 0.00440 1.85037 D45 -1.80446 0.00042 0.00000 0.00924 0.00916 -1.79530 D46 -1.12024 -0.00185 0.00000 -0.01529 -0.01531 -1.13556 D47 0.59435 -0.00079 0.00000 0.00218 0.00223 0.59658 D48 -3.08332 -0.00017 0.00000 0.00866 0.00869 -3.07462 D49 1.64523 -0.00069 0.00000 -0.01023 -0.01027 1.63496 D50 -2.92336 0.00037 0.00000 0.00724 0.00727 -2.91609 D51 -0.31785 0.00098 0.00000 0.01372 0.01373 -0.30411 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84597 0.00011 0.00000 -0.00444 -0.00440 -1.85037 D54 1.80446 -0.00042 0.00000 -0.00924 -0.00916 1.79530 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 0.013335 0.000450 NO RMS Force 0.004072 0.000300 NO Maximum Displacement 0.103399 0.001800 NO RMS Displacement 0.031727 0.001200 NO Predicted change in Energy=-3.147539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178987 -1.206141 1.071008 2 6 0 0.414474 0.000000 1.386928 3 6 0 -0.178987 1.206141 1.071008 4 6 0 -0.178987 1.206141 -1.071008 5 6 0 0.414474 0.000000 -1.386928 6 6 0 -0.178987 -1.206141 -1.071008 7 1 0 0.339320 -2.123680 1.276213 8 1 0 1.476449 0.000000 1.560003 9 1 0 1.476449 0.000000 -1.560003 10 1 0 -1.250136 -1.280088 -1.099503 11 1 0 0.339320 -2.123680 -1.276213 12 1 0 -1.250136 -1.280088 1.099503 13 1 0 0.339320 2.123680 1.276213 14 1 0 -1.250136 1.280088 1.099503 15 1 0 -1.250136 1.280088 -1.099503 16 1 0 0.339320 2.123680 -1.276213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380861 0.000000 3 C 2.412282 1.380861 0.000000 4 C 3.226040 2.801503 2.142016 0.000000 5 C 2.801503 2.773856 2.801503 1.380861 0.000000 6 C 2.142016 2.801503 3.226040 2.412282 1.380861 7 H 1.073606 2.127891 3.376160 4.106799 3.407049 8 H 2.105792 1.075985 2.105792 3.334286 3.132442 9 H 3.334286 3.132442 3.334286 2.105792 1.075985 10 H 2.421559 3.254519 3.469843 2.707306 2.119473 11 H 2.572930 3.407049 4.106799 3.376160 2.127891 12 H 1.074077 2.119473 2.707306 3.469843 3.254519 13 H 3.376160 2.127891 1.073606 2.572930 3.407049 14 H 2.707306 2.119473 1.074077 2.421559 3.254519 15 H 3.469843 3.254519 2.421559 1.074077 2.119473 16 H 4.106799 3.407049 2.572930 1.073606 2.127891 6 7 8 9 10 6 C 0.000000 7 H 2.572930 0.000000 8 H 3.334286 2.425616 0.000000 9 H 2.105792 3.721182 3.120005 0.000000 10 H 1.074077 2.980276 4.018192 3.047122 0.000000 11 H 1.073606 2.552426 3.721182 2.425616 1.808105 12 H 2.421559 1.808105 3.047122 4.018192 2.199006 13 H 4.106799 4.247360 2.425616 3.721182 4.444776 14 H 3.469843 3.760749 3.047122 4.018192 3.374926 15 H 2.707306 4.444776 4.018192 3.047122 2.560176 16 H 3.376160 4.955294 3.721182 2.425616 3.760749 11 12 13 14 15 11 H 0.000000 12 H 2.980276 0.000000 13 H 4.955294 3.760749 0.000000 14 H 4.444776 2.560176 1.808105 0.000000 15 H 3.760749 3.374926 2.980276 2.199006 0.000000 16 H 4.247360 4.444776 2.552426 2.980276 1.808105 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 1.206141 1.071008 0.178718 2 6 0 0.000000 1.386928 -0.414743 3 6 0 -1.206141 1.071008 0.178718 4 6 0 -1.206141 -1.071008 0.178718 5 6 0 0.000000 -1.386928 -0.414743 6 6 0 1.206141 -1.071008 0.178718 7 1 0 2.123680 1.276213 -0.339589 8 1 0 0.000000 1.560003 -1.476718 9 1 0 0.000000 -1.560003 -1.476718 10 1 0 1.280088 -1.099503 1.249868 11 1 0 2.123680 -1.276213 -0.339589 12 1 0 1.280088 1.099503 1.249868 13 1 0 -2.123680 1.276213 -0.339589 14 1 0 -1.280088 1.099503 1.249868 15 1 0 -1.280088 -1.099503 1.249868 16 1 0 -2.123680 -1.276213 -0.339589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353954 3.7607413 2.3817810 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8822813304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.94D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) boat hf new.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 (A2) (B2) (B1) (A1) (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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794580 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0016 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 -0.000128586 -0.000096734 -0.000259673 2 6 -0.000035549 0.000000000 0.000788973 3 6 -0.000128586 0.000096734 -0.000259673 4 6 -0.000128586 0.000096734 0.000259673 5 6 -0.000035549 0.000000000 -0.000788973 6 6 -0.000128586 -0.000096734 0.000259673 7 1 0.000177107 -0.000161591 0.000020205 8 1 0.000281780 0.000000000 0.000084194 9 1 0.000281780 0.000000000 -0.000084194 10 1 -0.000171637 -0.000006700 0.000126970 11 1 0.000177107 -0.000161591 -0.000020205 12 1 -0.000171637 -0.000006700 -0.000126970 13 1 0.000177107 0.000161591 0.000020205 14 1 -0.000171637 0.000006700 -0.000126970 15 1 -0.000171637 0.000006700 0.000126970 16 1 0.000177107 0.000161591 -0.000020205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788973 RMS 0.000214466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384287 RMS 0.000123324 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06687 0.00208 0.00668 0.01067 0.01201 Eigenvalues --- 0.01287 0.01492 0.01738 0.02644 0.02931 Eigenvalues --- 0.03035 0.03039 0.03180 0.03214 0.03486 Eigenvalues --- 0.04780 0.05219 0.06025 0.06038 0.06046 Eigenvalues --- 0.06976 0.06993 0.07476 0.07580 0.11337 Eigenvalues --- 0.13899 0.14375 0.19111 0.31263 0.32439 Eigenvalues --- 0.34168 0.35269 0.35772 0.36680 0.36705 Eigenvalues --- 0.36772 0.36922 0.37293 0.37491 0.41221 Eigenvalues --- 0.44764 0.53966 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R5 R1 1 0.50337 -0.50337 -0.14845 0.14845 -0.14845 R10 D53 D34 D44 D16 1 0.14845 0.14820 -0.14820 0.14820 -0.14820 RFO step: Lambda0=0.000000000D+00 Lambda=-1.76930565D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273269 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00038 0.00000 0.00119 0.00119 2.61064 R2 4.04782 0.00020 0.00000 -0.00464 -0.00464 4.04318 R3 2.02882 0.00023 0.00000 0.00066 0.00066 2.02948 R4 2.02971 0.00017 0.00000 0.00032 0.00032 2.03004 R5 2.60945 0.00038 0.00000 0.00119 0.00119 2.61064 R6 2.03332 0.00029 0.00000 0.00079 0.00079 2.03410 R7 4.04782 0.00020 0.00000 -0.00464 -0.00464 4.04318 R8 2.02882 0.00023 0.00000 0.00066 0.00066 2.02948 R9 2.02971 0.00017 0.00000 0.00032 0.00032 2.03004 R10 2.60945 0.00038 0.00000 0.00119 0.00119 2.61064 R11 2.02971 0.00017 0.00000 0.00032 0.00032 2.03004 R12 2.02882 0.00023 0.00000 0.00066 0.00066 2.02948 R13 2.60945 0.00038 0.00000 0.00119 0.00119 2.61064 R14 2.03332 0.00029 0.00000 0.00079 0.00079 2.03410 R15 2.02971 0.00017 0.00000 0.00032 0.00032 2.03004 R16 2.02882 0.00023 0.00000 0.00066 0.00066 2.02948 R17 4.15552 -0.00013 0.00000 -0.01494 -0.01494 4.14058 R18 4.15552 -0.00013 0.00000 -0.01494 -0.01494 4.14058 A1 1.80163 0.00012 0.00000 0.00316 0.00316 1.80478 A2 2.08896 -0.00006 0.00000 -0.00088 -0.00088 2.08807 A3 2.07450 0.00000 0.00000 -0.00015 -0.00015 2.07435 A4 1.76312 0.00001 0.00000 0.00106 0.00106 1.76417 A5 1.59733 -0.00009 0.00000 -0.00254 -0.00254 1.59479 A6 2.00154 0.00004 0.00000 0.00009 0.00009 2.00163 A7 2.12457 -0.00016 0.00000 -0.00075 -0.00076 2.12381 A8 2.04990 0.00006 0.00000 -0.00008 -0.00008 2.04981 A9 2.04990 0.00006 0.00000 -0.00008 -0.00008 2.04981 A10 1.80163 0.00012 0.00000 0.00316 0.00316 1.80478 A11 2.08896 -0.00006 0.00000 -0.00088 -0.00088 2.08807 A12 2.07450 0.00000 0.00000 -0.00015 -0.00015 2.07435 A13 1.76312 0.00001 0.00000 0.00106 0.00106 1.76417 A14 1.59733 -0.00009 0.00000 -0.00254 -0.00254 1.59479 A15 2.00154 0.00004 0.00000 0.00009 0.00009 2.00163 A16 1.80163 0.00012 0.00000 0.00316 0.00316 1.80478 A17 1.59733 -0.00009 0.00000 -0.00254 -0.00254 1.59479 A18 1.76312 0.00001 0.00000 0.00106 0.00106 1.76417 A19 2.07450 0.00000 0.00000 -0.00015 -0.00015 2.07435 A20 2.08896 -0.00006 0.00000 -0.00088 -0.00088 2.08807 A21 2.00154 0.00004 0.00000 0.00009 0.00009 2.00163 A22 2.12457 -0.00016 0.00000 -0.00075 -0.00076 2.12381 A23 2.04990 0.00006 0.00000 -0.00008 -0.00008 2.04981 A24 2.04990 0.00006 0.00000 -0.00008 -0.00008 2.04981 A25 1.80163 0.00012 0.00000 0.00316 0.00316 1.80478 A26 1.59733 -0.00009 0.00000 -0.00254 -0.00254 1.59479 A27 1.76312 0.00001 0.00000 0.00106 0.00106 1.76417 A28 2.07450 0.00000 0.00000 -0.00015 -0.00015 2.07435 A29 2.08896 -0.00006 0.00000 -0.00088 -0.00088 2.08807 A30 2.00154 0.00004 0.00000 0.00009 0.00009 2.00163 A31 1.54426 0.00009 0.00000 0.00254 0.00254 1.54680 A32 1.54426 0.00009 0.00000 0.00254 0.00254 1.54680 A33 1.54426 0.00009 0.00000 0.00254 0.00254 1.54680 A34 1.54426 0.00009 0.00000 0.00254 0.00254 1.54680 D1 1.13556 -0.00016 0.00000 -0.00618 -0.00618 1.12938 D2 -1.63496 -0.00004 0.00000 -0.00338 -0.00338 -1.63833 D3 3.07462 -0.00008 0.00000 -0.00307 -0.00307 3.07155 D4 0.30411 0.00003 0.00000 -0.00026 -0.00026 0.30385 D5 -0.59658 -0.00012 0.00000 -0.00499 -0.00499 -0.60157 D6 2.91609 -0.00001 0.00000 -0.00219 -0.00219 2.91390 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09698 0.00001 0.00000 0.00036 0.00036 -2.09661 D9 2.17014 -0.00001 0.00000 0.00072 0.00073 2.17086 D10 -2.17014 0.00001 0.00000 -0.00072 -0.00073 -2.17086 D11 2.01607 0.00002 0.00000 -0.00036 -0.00036 2.01571 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09698 -0.00001 0.00000 -0.00036 -0.00036 2.09661 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01607 -0.00002 0.00000 0.00036 0.00036 -2.01571 D16 1.85037 0.00009 0.00000 0.00215 0.00215 1.85252 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79530 0.00002 0.00000 0.00003 0.00003 -1.79527 D19 -1.13556 0.00016 0.00000 0.00618 0.00618 -1.12938 D20 -3.07462 0.00008 0.00000 0.00307 0.00307 -3.07155 D21 0.59658 0.00012 0.00000 0.00499 0.00499 0.60157 D22 1.63496 0.00004 0.00000 0.00338 0.00338 1.63833 D23 -0.30411 -0.00003 0.00000 0.00026 0.00026 -0.30385 D24 -2.91609 0.00001 0.00000 0.00219 0.00219 -2.91390 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09698 -0.00001 0.00000 -0.00036 -0.00036 2.09661 D27 -2.17014 0.00001 0.00000 -0.00072 -0.00073 -2.17086 D28 2.17014 -0.00001 0.00000 0.00072 0.00073 2.17086 D29 -2.01607 -0.00002 0.00000 0.00036 0.00036 -2.01571 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09698 0.00001 0.00000 0.00036 0.00036 -2.09661 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01607 0.00002 0.00000 -0.00036 -0.00036 2.01571 D34 -1.85037 -0.00009 0.00000 -0.00215 -0.00215 -1.85252 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79530 -0.00002 0.00000 -0.00003 -0.00003 1.79527 D37 1.13556 -0.00016 0.00000 -0.00618 -0.00618 1.12938 D38 -1.63496 -0.00004 0.00000 -0.00338 -0.00338 -1.63833 D39 -0.59658 -0.00012 0.00000 -0.00499 -0.00499 -0.60157 D40 2.91609 -0.00001 0.00000 -0.00219 -0.00219 2.91390 D41 3.07462 -0.00008 0.00000 -0.00307 -0.00307 3.07155 D42 0.30411 0.00003 0.00000 -0.00026 -0.00026 0.30385 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85037 0.00009 0.00000 0.00215 0.00215 1.85252 D45 -1.79530 0.00002 0.00000 0.00003 0.00003 -1.79527 D46 -1.13556 0.00016 0.00000 0.00618 0.00618 -1.12938 D47 0.59658 0.00012 0.00000 0.00499 0.00499 0.60157 D48 -3.07462 0.00008 0.00000 0.00307 0.00307 -3.07155 D49 1.63496 0.00004 0.00000 0.00338 0.00338 1.63833 D50 -2.91609 0.00001 0.00000 0.00219 0.00219 -2.91390 D51 -0.30411 -0.00003 0.00000 0.00026 0.00026 -0.30385 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85037 -0.00009 0.00000 -0.00215 -0.00215 -1.85252 D54 1.79530 -0.00002 0.00000 -0.00003 -0.00003 1.79527 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 0.000384 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.014776 0.001800 NO RMS Displacement 0.002733 0.001200 NO Predicted change in Energy=-8.855107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178624 -1.206436 1.069780 2 6 0 0.413350 0.000000 1.390086 3 6 0 -0.178624 1.206436 1.069780 4 6 0 -0.178624 1.206436 -1.069780 5 6 0 0.413350 0.000000 -1.390086 6 6 0 -0.178624 -1.206436 -1.069780 7 1 0 0.340078 -2.123897 1.276166 8 1 0 1.474976 0.000000 1.567822 9 1 0 1.474976 0.000000 -1.567822 10 1 0 -1.249959 -1.281177 -1.095551 11 1 0 0.340078 -2.123897 -1.276166 12 1 0 -1.249959 -1.281177 1.095551 13 1 0 0.340078 2.123897 1.276166 14 1 0 -1.249959 1.281177 1.095551 15 1 0 -1.249959 1.281177 -1.095551 16 1 0 0.340078 2.123897 -1.276166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381491 0.000000 3 C 2.412872 1.381491 0.000000 4 C 3.224852 2.803009 2.139560 0.000000 5 C 2.803009 2.780171 2.803009 1.381491 0.000000 6 C 2.139560 2.803009 3.224852 2.412872 1.381491 7 H 1.073956 2.128212 3.376798 4.106535 3.409576 8 H 2.106639 1.076401 2.106639 3.338686 3.142653 9 H 3.338686 3.142653 3.338686 2.106639 1.076401 10 H 2.417024 3.253675 3.467655 2.708623 2.120086 11 H 2.571818 3.409576 4.106535 3.376798 2.128212 12 H 1.074249 2.120086 2.708623 3.467655 3.253675 13 H 3.376798 2.128212 1.073956 2.571818 3.409576 14 H 2.708623 2.120086 1.074249 2.417024 3.253675 15 H 3.467655 3.253675 2.417024 1.074249 2.120086 16 H 4.106535 3.409576 2.571818 1.073956 2.128212 6 7 8 9 10 6 C 0.000000 7 H 2.571818 0.000000 8 H 3.338686 2.425695 0.000000 9 H 2.106639 3.726553 3.135644 0.000000 10 H 1.074249 2.977152 4.019980 3.047905 0.000000 11 H 1.073956 2.552332 3.726553 2.425695 1.808596 12 H 2.417024 1.808596 3.047905 4.019980 2.191101 13 H 4.106535 4.247794 2.425695 3.726553 4.443848 14 H 3.467655 3.762362 3.047905 4.019980 3.371436 15 H 2.708623 4.443848 4.019980 3.047905 2.562354 16 H 3.376798 4.955619 3.726553 2.425695 3.762362 11 12 13 14 15 11 H 0.000000 12 H 2.977152 0.000000 13 H 4.955619 3.762362 0.000000 14 H 4.443848 2.562354 1.808596 0.000000 15 H 3.762362 3.371436 2.977152 2.191101 0.000000 16 H 4.247794 4.443848 2.552332 2.977152 1.808596 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 1.206436 1.069780 0.178269 2 6 0 0.000000 1.390086 -0.413706 3 6 0 -1.206436 1.069780 0.178269 4 6 0 -1.206436 -1.069780 0.178269 5 6 0 0.000000 -1.390086 -0.413706 6 6 0 1.206436 -1.069780 0.178269 7 1 0 2.123897 1.276166 -0.340433 8 1 0 0.000000 1.567822 -1.475331 9 1 0 0.000000 -1.567822 -1.475331 10 1 0 1.281177 -1.095551 1.249604 11 1 0 2.123897 -1.276166 -0.340433 12 1 0 1.281177 1.095551 1.249604 13 1 0 -2.123897 1.276166 -0.340433 14 1 0 -1.281177 1.095551 1.249604 15 1 0 -1.281177 -1.095551 1.249604 16 1 0 -2.123897 -1.276166 -0.340433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348970 3.7590291 2.3801293 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 15 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8327336805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.95D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\CB\g) boat hf new.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 (A2) (B2) (B1) (A1) (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) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802352 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013987 0.000013242 0.000027162 2 6 0.000053838 0.000000000 -0.000076741 3 6 -0.000013987 -0.000013242 0.000027162 4 6 -0.000013987 -0.000013242 -0.000027162 5 6 0.000053838 0.000000000 0.000076741 6 6 -0.000013987 0.000013242 -0.000027162 7 1 -0.000008019 0.000014213 0.000004268 8 1 -0.000018969 0.000000000 -0.000000733 9 1 -0.000018969 0.000000000 0.000000733 10 1 0.000004572 -0.000001776 -0.000024586 11 1 -0.000008019 0.000014213 -0.000004268 12 1 0.000004572 -0.000001776 0.000024586 13 1 -0.000008019 -0.000014213 0.000004268 14 1 0.000004572 0.000001776 0.000024586 15 1 0.000004572 0.000001776 -0.000024586 16 1 -0.000008019 -0.000014213 -0.000004268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076741 RMS 0.000023445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024453 RMS 0.000009755 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06687 0.00208 0.00668 0.01152 0.01201 Eigenvalues --- 0.01318 0.01492 0.01736 0.02644 0.02931 Eigenvalues --- 0.03039 0.03065 0.03180 0.03214 0.03487 Eigenvalues --- 0.04781 0.05219 0.06025 0.06038 0.06053 Eigenvalues --- 0.06976 0.07012 0.07538 0.07580 0.11337 Eigenvalues --- 0.13899 0.14375 0.19111 0.31263 0.32439 Eigenvalues --- 0.34168 0.35269 0.35780 0.36681 0.36705 Eigenvalues --- 0.36772 0.36930 0.37294 0.37507 0.41222 Eigenvalues --- 0.44765 0.54016 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R5 R10 1 0.50359 -0.50359 -0.14839 0.14839 0.14839 R1 D53 D34 D44 D16 1 -0.14839 0.14806 -0.14806 0.14806 -0.14806 RFO step: Lambda0=0.000000000D+00 Lambda=-2.80372860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032941 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.27D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00002 0.00000 -0.00009 -0.00009 2.61055 R2 4.04318 -0.00001 0.00000 0.00087 0.00087 4.04406 R3 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61064 -0.00002 0.00000 -0.00009 -0.00009 2.61055 R6 2.03410 -0.00002 0.00000 -0.00006 -0.00006 2.03405 R7 4.04318 -0.00001 0.00000 0.00087 0.00087 4.04406 R8 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61064 -0.00002 0.00000 -0.00009 -0.00009 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R13 2.61064 -0.00002 0.00000 -0.00009 -0.00009 2.61055 R14 2.03410 -0.00002 0.00000 -0.00006 -0.00006 2.03405 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 R17 4.14058 0.00002 0.00000 0.00222 0.00222 4.14281 R18 4.14058 0.00002 0.00000 0.00222 0.00222 4.14281 A1 1.80478 -0.00001 0.00000 -0.00037 -0.00037 1.80441 A2 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A3 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A4 1.76417 0.00000 0.00000 -0.00012 -0.00012 1.76406 A5 1.59479 0.00001 0.00000 0.00033 0.00033 1.59512 A6 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 A7 2.12381 -0.00001 0.00000 -0.00002 -0.00002 2.12379 A8 2.04981 0.00001 0.00000 0.00008 0.00008 2.04990 A9 2.04981 0.00001 0.00000 0.00008 0.00008 2.04990 A10 1.80478 -0.00001 0.00000 -0.00037 -0.00037 1.80441 A11 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A12 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A13 1.76417 0.00000 0.00000 -0.00012 -0.00012 1.76406 A14 1.59479 0.00001 0.00000 0.00033 0.00033 1.59512 A15 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 A16 1.80478 -0.00001 0.00000 -0.00037 -0.00037 1.80441 A17 1.59479 0.00001 0.00000 0.00033 0.00033 1.59512 A18 1.76417 0.00000 0.00000 -0.00012 -0.00012 1.76406 A19 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A20 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A21 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 A22 2.12381 -0.00001 0.00000 -0.00002 -0.00002 2.12379 A23 2.04981 0.00001 0.00000 0.00008 0.00008 2.04990 A24 2.04981 0.00001 0.00000 0.00008 0.00008 2.04990 A25 1.80478 -0.00001 0.00000 -0.00037 -0.00037 1.80441 A26 1.59479 0.00001 0.00000 0.00033 0.00033 1.59512 A27 1.76417 0.00000 0.00000 -0.00012 -0.00012 1.76406 A28 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A29 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A30 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 A31 1.54680 -0.00001 0.00000 -0.00033 -0.00033 1.54647 A32 1.54680 -0.00001 0.00000 -0.00033 -0.00033 1.54647 A33 1.54680 -0.00001 0.00000 -0.00033 -0.00033 1.54647 A34 1.54680 -0.00001 0.00000 -0.00033 -0.00033 1.54647 D1 1.12938 0.00002 0.00000 0.00078 0.00078 1.13016 D2 -1.63833 0.00000 0.00000 0.00033 0.00033 -1.63800 D3 3.07155 0.00001 0.00000 0.00039 0.00039 3.07195 D4 0.30385 0.00000 0.00000 -0.00007 -0.00007 0.30378 D5 -0.60157 0.00001 0.00000 0.00060 0.00060 -0.60098 D6 2.91390 0.00000 0.00000 0.00014 0.00014 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09661 0.00000 0.00000 -0.00008 -0.00008 -2.09669 D9 2.17086 0.00000 0.00000 -0.00017 -0.00017 2.17070 D10 -2.17086 0.00000 0.00000 0.00017 0.00017 -2.17070 D11 2.01571 0.00000 0.00000 0.00009 0.00009 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01571 0.00000 0.00000 -0.00009 -0.00009 -2.01580 D16 1.85252 0.00000 0.00000 -0.00023 -0.00023 1.85229 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79527 0.00000 0.00000 -0.00003 -0.00003 -1.79530 D19 -1.12938 -0.00002 0.00000 -0.00078 -0.00078 -1.13016 D20 -3.07155 -0.00001 0.00000 -0.00039 -0.00039 -3.07195 D21 0.60157 -0.00001 0.00000 -0.00060 -0.00060 0.60098 D22 1.63833 0.00000 0.00000 -0.00033 -0.00033 1.63800 D23 -0.30385 0.00000 0.00000 0.00007 0.00007 -0.30378 D24 -2.91390 0.00000 0.00000 -0.00014 -0.00014 -2.91404 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09661 0.00000 0.00000 0.00008 0.00008 2.09669 D27 -2.17086 0.00000 0.00000 0.00017 0.00017 -2.17070 D28 2.17086 0.00000 0.00000 -0.00017 -0.00017 2.17070 D29 -2.01571 0.00000 0.00000 -0.00009 -0.00009 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09661 0.00000 0.00000 -0.00008 -0.00008 -2.09669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01571 0.00000 0.00000 0.00009 0.00009 2.01580 D34 -1.85252 0.00000 0.00000 0.00023 0.00023 -1.85229 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79527 0.00000 0.00000 0.00003 0.00003 1.79530 D37 1.12938 0.00002 0.00000 0.00078 0.00078 1.13016 D38 -1.63833 0.00000 0.00000 0.00033 0.00033 -1.63800 D39 -0.60157 0.00001 0.00000 0.00060 0.00060 -0.60098 D40 2.91390 0.00000 0.00000 0.00014 0.00014 2.91404 D41 3.07155 0.00001 0.00000 0.00039 0.00039 3.07195 D42 0.30385 0.00000 0.00000 -0.00007 -0.00007 0.30378 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85252 0.00000 0.00000 -0.00023 -0.00023 1.85229 D45 -1.79527 0.00000 0.00000 -0.00003 -0.00003 -1.79530 D46 -1.12938 -0.00002 0.00000 -0.00078 -0.00078 -1.13016 D47 0.60157 -0.00001 0.00000 -0.00060 -0.00060 0.60098 D48 -3.07155 -0.00001 0.00000 -0.00039 -0.00039 -3.07195 D49 1.63833 0.00000 0.00000 -0.00033 -0.00033 1.63800 D50 -2.91390 0.00000 0.00000 -0.00014 -0.00014 -2.91404 D51 -0.30385 0.00000 0.00000 0.00007 0.00007 -0.30378 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85252 0.00000 0.00000 0.00023 0.00023 -1.85229 D54 1.79527 0.00000 0.00000 0.00003 0.00003 1.79530 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 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.401864D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! R17 R(10,12) 2.1911 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1911 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4063 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6378 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8513 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0797 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3746 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6854 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4063 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6378 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8513 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0797 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3746 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6848 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4063 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3746 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0797 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8513 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6378 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6848 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6854 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4063 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3746 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0797 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8513 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6378 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6848 -DE/DX = 0.0 ! ! A31 A(6,10,12) 88.6254 -DE/DX = 0.0 ! ! A32 A(1,12,10) 88.6254 -DE/DX = 0.0 ! ! A33 A(3,14,15) 88.6254 -DE/DX = 0.0 ! ! A34 A(4,15,14) 88.6254 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7084 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9871 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4091 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4676 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9544 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.127 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3814 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3814 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4916 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.127 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4916 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 106.1414 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -102.8612 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.7084 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -175.9871 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.4676 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 93.8695 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -17.4091 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -166.9544 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 120.127 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.3814 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.3814 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.4916 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -120.127 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.4916 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -106.1414 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 102.8612 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.7084 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -93.8695 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.4676 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 166.9544 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 175.9871 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 17.4091 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 106.1414 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -102.8612 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.7084 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.4676 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -175.9871 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 93.8695 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -166.9544 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -17.4091 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -106.1414 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 102.8612 -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 -0.178624 -1.206436 1.069780 2 6 0 0.413350 0.000000 1.390086 3 6 0 -0.178624 1.206436 1.069780 4 6 0 -0.178624 1.206436 -1.069780 5 6 0 0.413350 0.000000 -1.390086 6 6 0 -0.178624 -1.206436 -1.069780 7 1 0 0.340078 -2.123897 1.276166 8 1 0 1.474976 0.000000 1.567822 9 1 0 1.474976 0.000000 -1.567822 10 1 0 -1.249959 -1.281177 -1.095551 11 1 0 0.340078 -2.123897 -1.276166 12 1 0 -1.249959 -1.281177 1.095551 13 1 0 0.340078 2.123897 1.276166 14 1 0 -1.249959 1.281177 1.095551 15 1 0 -1.249959 1.281177 -1.095551 16 1 0 0.340078 2.123897 -1.276166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381491 0.000000 3 C 2.412872 1.381491 0.000000 4 C 3.224852 2.803009 2.139560 0.000000 5 C 2.803009 2.780171 2.803009 1.381491 0.000000 6 C 2.139560 2.803009 3.224852 2.412872 1.381491 7 H 1.073956 2.128212 3.376798 4.106535 3.409576 8 H 2.106639 1.076401 2.106639 3.338686 3.142653 9 H 3.338686 3.142653 3.338686 2.106639 1.076401 10 H 2.417024 3.253675 3.467655 2.708623 2.120086 11 H 2.571818 3.409576 4.106535 3.376798 2.128212 12 H 1.074249 2.120086 2.708623 3.467655 3.253675 13 H 3.376798 2.128212 1.073956 2.571818 3.409576 14 H 2.708623 2.120086 1.074249 2.417024 3.253675 15 H 3.467655 3.253675 2.417024 1.074249 2.120086 16 H 4.106535 3.409576 2.571818 1.073956 2.128212 6 7 8 9 10 6 C 0.000000 7 H 2.571818 0.000000 8 H 3.338686 2.425695 0.000000 9 H 2.106639 3.726553 3.135644 0.000000 10 H 1.074249 2.977152 4.019980 3.047905 0.000000 11 H 1.073956 2.552332 3.726553 2.425695 1.808596 12 H 2.417024 1.808596 3.047905 4.019980 2.191101 13 H 4.106535 4.247794 2.425695 3.726553 4.443848 14 H 3.467655 3.762362 3.047905 4.019980 3.371436 15 H 2.708623 4.443848 4.019980 3.047905 2.562354 16 H 3.376798 4.955619 3.726553 2.425695 3.762362 11 12 13 14 15 11 H 0.000000 12 H 2.977152 0.000000 13 H 4.955619 3.762362 0.000000 14 H 4.443848 2.562354 1.808596 0.000000 15 H 3.762362 3.371436 2.977152 2.191101 0.000000 16 H 4.247794 4.443848 2.552332 2.977152 1.808596 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 1.206436 1.069780 0.178269 2 6 0 0.000000 1.390086 -0.413706 3 6 0 -1.206436 1.069780 0.178269 4 6 0 -1.206436 -1.069780 0.178269 5 6 0 0.000000 -1.390086 -0.413706 6 6 0 1.206436 -1.069780 0.178269 7 1 0 2.123897 1.276166 -0.340433 8 1 0 0.000000 1.567822 -1.475331 9 1 0 0.000000 -1.567822 -1.475331 10 1 0 1.281177 -1.095551 1.249604 11 1 0 2.123897 -1.276166 -0.340433 12 1 0 1.281177 1.095551 1.249604 13 1 0 -2.123897 1.276166 -0.340433 14 1 0 -1.281177 1.095551 1.249604 15 1 0 -1.281177 -1.095551 1.249604 16 1 0 -2.123897 -1.276166 -0.340433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348970 3.7590291 2.3801293 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03907 -0.94472 -0.87852 Alpha occ. eigenvalues -- -0.77587 -0.72503 -0.66473 -0.62737 -0.61207 Alpha occ. eigenvalues -- -0.56343 -0.54067 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31356 -0.29212 Alpha virt. eigenvalues -- 0.14558 0.17076 0.26436 0.28741 0.30572 Alpha virt. eigenvalues -- 0.31833 0.34075 0.35696 0.37641 0.38692 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43030 0.48101 0.53546 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84105 0.87186 0.96811 Alpha virt. eigenvalues -- 0.96897 0.98636 1.00490 1.01016 1.07041 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12990 1.16174 1.18662 Alpha virt. eigenvalues -- 1.25677 1.25779 1.31742 1.32586 1.32648 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37363 1.40829 1.41340 Alpha virt. eigenvalues -- 1.43864 1.46677 1.47391 1.61234 1.78566 Alpha virt. eigenvalues -- 1.84847 1.86673 1.97399 2.11038 2.63459 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342274 0.439214 -0.105778 -0.020021 -0.032995 0.081153 2 C 0.439214 5.281803 0.439214 -0.032995 -0.085921 -0.032995 3 C -0.105778 0.439214 5.342274 0.081153 -0.032995 -0.020021 4 C -0.020021 -0.032995 0.081153 5.342274 0.439214 -0.105778 5 C -0.032995 -0.085921 -0.032995 0.439214 5.281803 0.439214 6 C 0.081153 -0.032995 -0.020021 -0.105778 0.439214 5.342274 7 H 0.392452 -0.044214 0.003246 0.000121 0.000418 -0.009500 8 H -0.043482 0.407754 -0.043482 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043482 0.407754 -0.043482 10 H -0.016329 -0.000075 0.000333 0.000912 -0.054300 0.395180 11 H -0.009500 0.000418 0.000121 0.003246 -0.044214 0.392452 12 H 0.395180 -0.054300 0.000912 0.000333 -0.000075 -0.016329 13 H 0.003246 -0.044214 0.392452 -0.009500 0.000418 0.000121 14 H 0.000912 -0.054300 0.395180 -0.016329 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016329 0.395180 -0.054300 0.000912 16 H 0.000121 0.000418 -0.009500 0.392452 -0.044214 0.003246 7 8 9 10 11 12 1 C 0.392452 -0.043482 0.000474 -0.016329 -0.009500 0.395180 2 C -0.044214 0.407754 -0.000293 -0.000075 0.000418 -0.054300 3 C 0.003246 -0.043482 0.000474 0.000333 0.000121 0.000912 4 C 0.000121 0.000474 -0.043482 0.000912 0.003246 0.000333 5 C 0.000418 -0.000293 0.407754 -0.054300 -0.044214 -0.000075 6 C -0.009500 0.000474 -0.043482 0.395180 0.392452 -0.016329 7 H 0.468330 -0.002371 -0.000007 0.000228 -0.000082 -0.023484 8 H -0.002371 0.469799 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469799 0.002374 -0.002371 -0.000006 10 H 0.000228 -0.000006 0.002374 0.477460 -0.023484 -0.001585 11 H -0.000082 -0.000007 -0.002371 -0.023484 0.468330 0.000228 12 H -0.023484 0.002374 -0.000006 -0.001585 0.000228 0.477460 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000070 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002374 0.001743 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000121 2 C -0.044214 -0.054300 -0.000075 0.000418 3 C 0.392452 0.395180 -0.016329 -0.009500 4 C -0.009500 -0.016329 0.395180 0.392452 5 C 0.000418 -0.000075 -0.054300 -0.044214 6 C 0.000121 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000070 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000070 -0.000004 13 H 0.468330 -0.023484 0.000228 -0.000082 14 H -0.023484 0.477460 -0.001585 0.000228 15 H 0.000228 -0.001585 0.477460 -0.023484 16 H -0.000082 0.000228 -0.023484 0.468330 Mulliken charges: 1 1 C -0.427256 2 C -0.219438 3 C -0.427256 4 C -0.427256 5 C -0.219438 6 C -0.427256 7 H 0.214956 8 H 0.208736 9 H 0.208736 10 H 0.217650 11 H 0.214956 12 H 0.217650 13 H 0.214956 14 H 0.217650 15 H 0.217650 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005351 2 C -0.010702 3 C 0.005351 4 C 0.005351 5 C -0.010702 6 C 0.005351 Electronic spatial extent (au): = 587.7944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7138 YY= -44.8248 ZZ= -36.1451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1808 YY= -5.9303 ZZ= 2.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4149 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4209 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7978 YYYY= -435.1717 ZZZZ= -89.1264 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4804 XXZZ= -68.2310 YYZZ= -75.9962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288327336805D+02 E-N=-9.960105377979D+02 KE= 2.312132456373D+02 Symmetry A1 KE= 7.439051811236D+01 Symmetry A2 KE= 3.974680746366D+01 Symmetry B1 KE= 4.104583677163D+01 Symmetry B2 KE= 7.603008328959D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|MYH11|07-Nov-2014 |0||# opt=(calcfc,ts) hf/3-21g geom=connectivity||g) boat hf new||0,1| C,-0.1786239227,-1.2064359465,1.0697800524|C,0.4133503538,0.,1.3900857 328|C,-0.1786239227,1.2064359465,1.0697800524|C,-0.1786239227,1.206435 9465,-1.0697800524|C,0.4133503538,0.,-1.3900857328|C,-0.1786239227,-1. 2064359465,-1.0697800524|H,0.3400781763,-2.1238972001,1.2761659363|H,1 .4749760005,0.,1.5678218703|H,1.4749760005,0.,-1.5678218703|H,-1.24995 94368,-1.2811768247,-1.0955506278|H,0.3400781763,-2.1238972001,-1.2761 659363|H,-1.2499594368,-1.2811768247,1.0955506278|H,0.3400781763,2.123 8972001,1.2761659363|H,-1.2499594368,1.2811768247,1.0955506278|H,-1.24 99594368,1.2811768247,-1.0955506278|H,0.3400781763,2.1238972001,-1.276 1659363||Version=EM64W-G09RevD.01|State=1-A1|HF=-231.6028024|RMSD=2.55 8e-009|RMSF=2.344e-005|Dipole=-0.0623469,0.,0.|Quadrupole=2.0441792,2. 3648431,-4.4090223,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 07:35:16 2014.