Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2316. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen,tight) freq b3lyp/6-31g(d) geom=connect ivity ---------------------------------------------------------------------- 1/5=1,7=20,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,7=20,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=20,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06978 1.20629 0.17836 C -1.38968 0. -0.41391 C -1.06978 -1.20629 0.17836 C 1.06978 -1.20629 0.17836 C 1.38968 0. -0.41391 C 1.06978 1.20629 0.17836 H -1.27598 2.12379 -0.34029 H -1.56629 0. -1.47569 H 1.56629 0. -1.47569 H 1.09614 1.28081 1.24972 H 1.27598 2.12379 -0.34029 H -1.09614 1.28081 1.24972 H -1.27598 -2.12379 -0.34029 H -1.09614 -1.28081 1.24972 H 1.09614 -1.28081 1.24972 H 1.27598 -2.12379 -0.34029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.39 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6382 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8475 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0697 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4063 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6746 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4474 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.39 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6382 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8475 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0697 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4063 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6865 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.39 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4063 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0697 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8475 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6382 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6865 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6746 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4474 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4474 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.39 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4063 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0697 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8475 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6382 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6865 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7486 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8081 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0036 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4468 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4541 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9891 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1295 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.371 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.371 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4995 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1295 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4995 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7486 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0036 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4541 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8081 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4468 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9891 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1295 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.371 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.371 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4995 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1295 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4995 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7486 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8081 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4541 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9891 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0036 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4468 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7486 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4541 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0036 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8081 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9891 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 -1.069779 1.206285 0.178355 2 6 0 -1.389679 0.000000 -0.413912 3 6 0 -1.069779 -1.206285 0.178355 4 6 0 1.069779 -1.206285 0.178355 5 6 0 1.389679 0.000000 -0.413912 6 6 0 1.069779 1.206285 0.178355 7 1 0 -1.275977 2.123789 -0.340292 8 1 0 -1.566288 0.000000 -1.475689 9 1 0 1.566288 0.000000 -1.475689 10 1 0 1.096145 1.280810 1.249717 11 1 0 1.275977 2.123789 -0.340292 12 1 0 -1.096145 1.280810 1.249717 13 1 0 -1.275977 -2.123789 -0.340292 14 1 0 -1.096145 -1.280810 1.249717 15 1 0 1.096145 -1.280810 1.249717 16 1 0 1.275977 -2.123789 -0.340292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412570 1.381391 0.000000 4 C 3.224624 2.802648 2.139558 0.000000 5 C 2.802648 2.779358 2.802648 1.381391 0.000000 6 C 2.139558 2.802648 3.224624 2.412570 1.381391 7 H 1.073930 2.128104 3.376522 4.106209 3.409049 8 H 2.106540 1.076365 2.106540 3.337640 3.140878 9 H 3.337640 3.140878 3.337640 2.106540 1.076365 10 H 2.417560 3.253837 3.467662 2.708164 2.119976 11 H 2.571649 3.409049 4.106209 3.376522 2.128104 12 H 1.074274 2.119976 2.708164 3.467662 3.253837 13 H 3.376522 2.128104 1.073930 2.571649 3.409049 14 H 2.708164 2.119976 1.074274 2.417560 3.253837 15 H 3.467662 3.253837 2.417560 1.074274 2.119976 16 H 4.106209 3.409049 2.571649 1.073930 2.128104 6 7 8 9 10 6 C 0.000000 7 H 2.571649 0.000000 8 H 3.337640 2.425672 0.000000 9 H 2.106540 3.725329 3.132577 0.000000 10 H 1.074274 2.977533 4.019560 3.047843 0.000000 11 H 1.073930 2.551954 3.725329 2.425672 1.808612 12 H 2.417560 1.808612 3.047843 4.019560 2.192290 13 H 4.106209 4.247577 2.425672 3.725329 4.443690 14 H 3.467662 3.761882 3.047843 4.019560 3.371651 15 H 2.708164 4.443690 4.019560 3.047843 2.561620 16 H 3.376522 4.955238 3.725329 2.425672 3.761882 11 12 13 14 15 11 H 0.000000 12 H 2.977533 0.000000 13 H 4.955238 3.761882 0.000000 14 H 4.443690 2.561620 1.808612 0.000000 15 H 3.761882 3.371651 2.977533 2.192290 0.000000 16 H 4.247577 4.443690 2.551954 2.977533 1.808612 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 1.206285 1.069779 0.178358 2 6 0 0.000000 1.389679 -0.413910 3 6 0 -1.206285 1.069779 0.178358 4 6 0 -1.206285 -1.069779 0.178358 5 6 0 0.000000 -1.389679 -0.413910 6 6 0 1.206285 -1.069779 0.178358 7 1 0 2.123789 1.275977 -0.340290 8 1 0 0.000000 1.566288 -1.475687 9 1 0 0.000000 -1.566288 -1.475687 10 1 0 1.280810 -1.096145 1.249719 11 1 0 2.123789 -1.275977 -0.340290 12 1 0 1.280810 1.096145 1.249719 13 1 0 -2.123789 1.275977 -0.340290 14 1 0 -1.280810 1.096145 1.249719 15 1 0 -1.280810 -1.096145 1.249719 16 1 0 -2.123789 -1.275977 -0.340290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354938 3.7597331 2.3807657 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497308258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540460961 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0087 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.16D-02 1.32D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.22D-02 5.90D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 7.62D-04 4.38D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.36D-05 6.59D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.43D-07 6.81D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.49D-10 5.42D-06. 13 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.63D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 3.77D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 106 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17905 -10.17904 -10.17904 -10.17904 -10.16591 Alpha occ. eigenvalues -- -10.16589 -0.80364 -0.75962 -0.69101 -0.63893 Alpha occ. eigenvalues -- -0.56784 -0.52633 -0.48260 -0.45115 -0.43956 Alpha occ. eigenvalues -- -0.39941 -0.38163 -0.37376 -0.35301 -0.34433 Alpha occ. eigenvalues -- -0.33458 -0.23469 -0.20692 Alpha virt. eigenvalues -- 0.00092 0.02230 0.09751 0.11801 0.13196 Alpha virt. eigenvalues -- 0.14517 0.14703 0.17899 0.18949 0.19803 Alpha virt. eigenvalues -- 0.20297 0.23941 0.24201 0.26934 0.33063 Alpha virt. eigenvalues -- 0.36956 0.41464 0.48176 0.50556 0.54229 Alpha virt. eigenvalues -- 0.55711 0.55982 0.57930 0.61237 0.62069 Alpha virt. eigenvalues -- 0.64042 0.64995 0.67850 0.72214 0.74161 Alpha virt. eigenvalues -- 0.78726 0.80573 0.84659 0.86293 0.88312 Alpha virt. eigenvalues -- 0.88539 0.89226 0.90473 0.91756 0.93641 Alpha virt. eigenvalues -- 0.95240 0.96984 0.99361 1.02535 1.13178 Alpha virt. eigenvalues -- 1.15355 1.22150 1.24562 1.29253 1.42463 Alpha virt. eigenvalues -- 1.52191 1.55540 1.56363 1.63401 1.66430 Alpha virt. eigenvalues -- 1.73488 1.77592 1.82355 1.86825 1.91881 Alpha virt. eigenvalues -- 1.97183 2.03286 2.05890 2.07559 2.10092 Alpha virt. eigenvalues -- 2.10224 2.17900 2.19776 2.27045 2.27229 Alpha virt. eigenvalues -- 2.32463 2.33691 2.38867 2.52121 2.53119 Alpha virt. eigenvalues -- 2.59524 2.61021 2.77424 2.82981 2.87282 Alpha virt. eigenvalues -- 2.92558 4.14236 4.27743 4.31856 4.40366 Alpha virt. eigenvalues -- 4.43178 4.54734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096543 0.575917 -0.041943 -0.025151 -0.029102 0.108879 2 C 0.575917 4.718067 0.575917 -0.029102 -0.050118 -0.029102 3 C -0.041943 0.575917 5.096543 0.108879 -0.029102 -0.025151 4 C -0.025151 -0.029102 0.108879 5.096543 0.575917 -0.041943 5 C -0.029102 -0.050118 -0.029102 0.575917 4.718067 0.575917 6 C 0.108879 -0.029102 -0.025151 -0.041943 0.575917 5.096543 7 H 0.366581 -0.025948 0.005724 0.000257 0.000407 -0.008876 8 H -0.056225 0.380628 -0.056225 0.000435 -0.001404 0.000435 9 H 0.000435 -0.001404 0.000435 -0.056225 0.380628 -0.056225 10 H -0.014701 -0.001678 0.001410 -0.009743 -0.035288 0.372690 11 H -0.008876 0.000407 0.000257 0.005724 -0.025948 0.366581 12 H 0.372690 -0.035288 -0.009743 0.001410 -0.001678 -0.014701 13 H 0.005724 -0.025948 0.366581 -0.008876 0.000407 0.000257 14 H -0.009743 -0.035288 0.372690 -0.014701 -0.001678 0.001410 15 H 0.001410 -0.001678 -0.014701 0.372690 -0.035288 -0.009743 16 H 0.000257 0.000407 -0.008876 0.366581 -0.025948 0.005724 7 8 9 10 11 12 1 C 0.366581 -0.056225 0.000435 -0.014701 -0.008876 0.372690 2 C -0.025948 0.380628 -0.001404 -0.001678 0.000407 -0.035288 3 C 0.005724 -0.056225 0.000435 0.001410 0.000257 -0.009743 4 C 0.000257 0.000435 -0.056225 -0.009743 0.005724 0.001410 5 C 0.000407 -0.001404 0.380628 -0.035288 -0.025948 -0.001678 6 C -0.008876 0.000435 -0.056225 0.372690 0.366581 -0.014701 7 H 0.567314 -0.007527 0.000077 0.001115 -0.002169 -0.042036 8 H -0.007527 0.619703 -0.000458 -0.000072 0.000077 0.006188 9 H 0.000077 -0.000458 0.619703 0.006188 -0.007527 -0.000072 10 H 0.001115 -0.000072 0.006188 0.574903 -0.042036 -0.005140 11 H -0.002169 0.000077 -0.007527 -0.042036 0.567314 0.001115 12 H -0.042036 0.006188 -0.000072 -0.005140 0.001115 0.574903 13 H -0.000240 -0.007527 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000226 -0.000011 0.005331 15 H -0.000011 -0.000072 0.006188 0.005331 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007527 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005724 -0.009743 0.001410 0.000257 2 C -0.025948 -0.035288 -0.001678 0.000407 3 C 0.366581 0.372690 -0.014701 -0.008876 4 C -0.008876 -0.014701 0.372690 0.366581 5 C 0.000407 -0.001678 -0.035288 -0.025948 6 C 0.000257 0.001410 -0.009743 0.005724 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007527 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007527 10 H -0.000011 -0.000226 0.005331 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005331 -0.000226 -0.000011 13 H 0.567314 -0.042036 0.001115 -0.002169 14 H -0.042036 0.574903 -0.005140 0.001115 15 H 0.001115 -0.005140 0.574903 -0.042036 16 H -0.002169 0.001115 -0.042036 0.567314 Mulliken charges: 1 1 C -0.342694 2 C -0.015789 3 C -0.342694 4 C -0.342694 5 C -0.015789 6 C -0.342694 7 H 0.145389 8 H 0.115780 9 H 0.115780 10 H 0.147310 11 H 0.145389 12 H 0.147310 13 H 0.145389 14 H 0.147310 15 H 0.147310 16 H 0.145389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049995 2 C 0.099991 3 C -0.049995 4 C -0.049995 5 C 0.099991 6 C -0.049995 APT charges: 1 1 C -0.861415 2 C -0.424855 3 C -0.861415 4 C -0.861415 5 C -0.424855 6 C -0.861415 7 H 0.496155 8 H 0.399842 9 H 0.399842 10 H 0.377767 11 H 0.496155 12 H 0.377767 13 H 0.496155 14 H 0.377767 15 H 0.377767 16 H 0.496155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012507 2 C -0.025014 3 C 0.012507 4 C 0.012507 5 C -0.025014 6 C 0.012507 Electronic spatial extent (au): = 585.4440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5371 YY= -42.6495 ZZ= -35.4734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3496 YY= -4.7628 ZZ= 2.4132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1646 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5965 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1578 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9422 YYYY= -413.2558 ZZZZ= -93.7913 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8411 XXZZ= -68.7184 YYZZ= -75.5218 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288497308258D+02 E-N=-1.000119835769D+03 KE= 2.325262416968D+02 Symmetry A1 KE= 7.476280639922D+01 Symmetry A2 KE= 3.991048986387D+01 Symmetry B1 KE= 4.140529351209D+01 Symmetry B2 KE= 7.644765192162D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.350 0.000 117.726 0.000 0.000 79.737 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 0.002428991 0.002156117 -0.001109873 2 6 -0.009506282 0.000000000 0.002187484 3 6 0.002428991 -0.002156117 -0.001109873 4 6 -0.002428991 -0.002156117 -0.001109873 5 6 0.009506282 0.000000000 0.002187484 6 6 -0.002428991 0.002156117 -0.001109873 7 1 -0.002865565 0.008262797 -0.003794805 8 1 -0.001065297 0.000000000 -0.010230758 9 1 0.001065297 0.000000000 -0.010230758 10 1 0.000748726 0.001047273 0.008926315 11 1 0.002865565 0.008262797 -0.003794805 12 1 -0.000748726 0.001047273 0.008926315 13 1 -0.002865565 -0.008262797 -0.003794805 14 1 -0.000748726 -0.001047273 0.008926315 15 1 0.000748726 -0.001047273 0.008926315 16 1 0.002865565 -0.008262797 -0.003794805 ------------------------------------------------------------------- Cartesian Forces: Max 0.010230758 RMS 0.004868965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012961066 RMS 0.004360883 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02541 0.02668 0.03228 0.03334 Eigenvalues --- 0.03977 0.04147 0.04427 0.05094 0.05421 Eigenvalues --- 0.05568 0.05582 0.05663 0.05900 0.06188 Eigenvalues --- 0.07166 0.07252 0.08430 0.11017 0.11046 Eigenvalues --- 0.12228 0.13672 0.18820 0.37753 0.38004 Eigenvalues --- 0.38197 0.38320 0.38578 0.38812 0.38866 Eigenvalues --- 0.38879 0.38884 0.39094 0.40967 0.46172 Eigenvalues --- 0.46459 0.55010 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56585 0.56585 0.12118 -0.12118 -0.12118 D6 D33 D5 D18 D38 1 0.12118 -0.11903 0.11903 0.11903 -0.11903 RFO step: Lambda0=0.000000000D+00 Lambda=-4.89760700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02870958 RMS(Int)= 0.00011109 Iteration 2 RMS(Cart)= 0.00010489 RMS(Int)= 0.00003427 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003427 ClnCor: largest displacement from symmetrization is 6.27D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01296 0.00000 0.02245 0.02245 2.63290 R2 4.04318 0.00647 0.00000 0.09035 0.09035 4.13353 R3 2.02943 0.00944 0.00000 0.02369 0.02369 2.05312 R4 2.03008 0.00899 0.00000 0.02281 0.02281 2.05289 R5 2.61045 0.01296 0.00000 0.02245 0.02245 2.63290 R6 2.03403 0.01027 0.00000 0.02643 0.02643 2.06047 R7 4.04318 0.00647 0.00000 0.09035 0.09035 4.13353 R8 2.02943 0.00944 0.00000 0.02369 0.02369 2.05312 R9 2.03008 0.00899 0.00000 0.02281 0.02281 2.05289 R10 2.61045 0.01296 0.00000 0.02245 0.02245 2.63290 R11 2.03008 0.00899 0.00000 0.02281 0.02281 2.05289 R12 2.02943 0.00944 0.00000 0.02369 0.02369 2.05312 R13 2.61045 0.01296 0.00000 0.02245 0.02245 2.63290 R14 2.03403 0.01027 0.00000 0.02643 0.02643 2.06047 R15 2.03008 0.00899 0.00000 0.02281 0.02281 2.05289 R16 2.02943 0.00944 0.00000 0.02369 0.02369 2.05312 A1 1.80450 0.00058 0.00000 0.00475 0.00468 1.80918 A2 2.08808 -0.00012 0.00000 -0.00001 -0.00010 2.08798 A3 2.07428 -0.00009 0.00000 0.00007 0.00007 2.07435 A4 1.76400 0.00090 0.00000 0.01455 0.01455 1.77855 A5 1.59534 -0.00047 0.00000 -0.00964 -0.00961 1.58573 A6 2.00166 -0.00033 0.00000 -0.00552 -0.00548 1.99617 A7 2.12362 0.00037 0.00000 0.00730 0.00727 2.13089 A8 2.04984 -0.00034 0.00000 -0.00492 -0.00491 2.04493 A9 2.04984 -0.00034 0.00000 -0.00492 -0.00491 2.04493 A10 1.80450 0.00058 0.00000 0.00475 0.00468 1.80918 A11 2.08808 -0.00012 0.00000 -0.00001 -0.00010 2.08798 A12 2.07428 -0.00009 0.00000 0.00007 0.00007 2.07435 A13 1.76400 0.00090 0.00000 0.01455 0.01455 1.77855 A14 1.59534 -0.00047 0.00000 -0.00964 -0.00961 1.58573 A15 2.00166 -0.00033 0.00000 -0.00552 -0.00548 1.99617 A16 1.80450 0.00058 0.00000 0.00475 0.00468 1.80918 A17 1.59534 -0.00047 0.00000 -0.00964 -0.00961 1.58573 A18 1.76400 0.00090 0.00000 0.01455 0.01455 1.77855 A19 2.07428 -0.00009 0.00000 0.00007 0.00007 2.07435 A20 2.08808 -0.00012 0.00000 -0.00001 -0.00010 2.08798 A21 2.00166 -0.00033 0.00000 -0.00552 -0.00548 1.99617 A22 2.12362 0.00037 0.00000 0.00730 0.00727 2.13089 A23 2.04984 -0.00034 0.00000 -0.00492 -0.00491 2.04493 A24 2.04984 -0.00034 0.00000 -0.00492 -0.00491 2.04493 A25 1.80450 0.00058 0.00000 0.00475 0.00468 1.80918 A26 1.59534 -0.00047 0.00000 -0.00964 -0.00961 1.58573 A27 1.76400 0.00090 0.00000 0.01455 0.01455 1.77855 A28 2.07428 -0.00009 0.00000 0.00007 0.00007 2.07435 A29 2.08808 -0.00012 0.00000 -0.00001 -0.00010 2.08798 A30 2.00166 -0.00033 0.00000 -0.00552 -0.00548 1.99617 D1 1.13008 -0.00141 0.00000 -0.01398 -0.01399 1.11608 D2 -1.63726 -0.00040 0.00000 -0.00521 -0.00521 -1.64247 D3 3.07184 0.00005 0.00000 0.00748 0.00746 3.07930 D4 0.30450 0.00107 0.00000 0.01625 0.01624 0.32074 D5 -0.60134 -0.00117 0.00000 -0.00538 -0.00538 -0.60672 D6 2.91451 -0.00015 0.00000 0.00339 0.00340 2.91791 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09666 0.00013 0.00000 0.00193 0.00195 -2.09471 D9 2.17068 0.00048 0.00000 0.00804 0.00811 2.17880 D10 -2.17068 -0.00048 0.00000 -0.00804 -0.00811 -2.17880 D11 2.01585 -0.00034 0.00000 -0.00611 -0.00617 2.00968 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09666 -0.00013 0.00000 -0.00193 -0.00195 2.09471 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01585 0.00034 0.00000 0.00611 0.00617 -2.00968 D16 -1.13008 0.00141 0.00000 0.01398 0.01399 -1.11608 D17 -3.07184 -0.00005 0.00000 -0.00748 -0.00746 -3.07930 D18 0.60134 0.00117 0.00000 0.00538 0.00538 0.60672 D19 1.63726 0.00040 0.00000 0.00521 0.00521 1.64247 D20 -0.30450 -0.00107 0.00000 -0.01625 -0.01624 -0.32074 D21 -2.91451 0.00015 0.00000 -0.00339 -0.00340 -2.91791 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09666 -0.00013 0.00000 -0.00193 -0.00195 2.09471 D24 -2.17068 -0.00048 0.00000 -0.00804 -0.00811 -2.17880 D25 2.17068 0.00048 0.00000 0.00804 0.00811 2.17880 D26 -2.01585 0.00034 0.00000 0.00611 0.00617 -2.00968 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09666 0.00013 0.00000 0.00193 0.00195 -2.09471 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01585 -0.00034 0.00000 -0.00611 -0.00617 2.00968 D31 1.13008 -0.00141 0.00000 -0.01398 -0.01399 1.11608 D32 -1.63726 -0.00040 0.00000 -0.00521 -0.00521 -1.64247 D33 -0.60134 -0.00117 0.00000 -0.00538 -0.00538 -0.60672 D34 2.91451 -0.00015 0.00000 0.00339 0.00340 2.91791 D35 3.07184 0.00005 0.00000 0.00748 0.00746 3.07930 D36 0.30450 0.00107 0.00000 0.01625 0.01624 0.32074 D37 -1.13008 0.00141 0.00000 0.01398 0.01399 -1.11608 D38 0.60134 0.00117 0.00000 0.00538 0.00538 0.60672 D39 -3.07184 -0.00005 0.00000 -0.00748 -0.00746 -3.07930 D40 1.63726 0.00040 0.00000 0.00521 0.00521 1.64247 D41 -2.91451 0.00015 0.00000 -0.00339 -0.00340 -2.91791 D42 -0.30450 -0.00107 0.00000 -0.01625 -0.01624 -0.32074 Item Value Threshold Converged? Maximum Force 0.012961 0.000030 NO RMS Force 0.004361 0.000020 NO Maximum Displacement 0.078994 0.000120 NO RMS Displacement 0.028718 0.000080 NO Predicted change in Energy=-2.518476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093684 1.219117 0.176860 2 6 0 -1.422673 0.000000 -0.411968 3 6 0 -1.093684 -1.219117 0.176860 4 6 0 1.093684 -1.219117 0.176860 5 6 0 1.422673 0.000000 -0.411968 6 6 0 1.093684 1.219117 0.176860 7 1 0 -1.317779 2.145453 -0.344759 8 1 0 -1.607731 0.000000 -1.486500 9 1 0 1.607731 0.000000 -1.486500 10 1 0 1.109905 1.299382 1.260112 11 1 0 1.317779 2.145453 -0.344759 12 1 0 -1.109905 1.299382 1.260112 13 1 0 -1.317779 -2.145453 -0.344759 14 1 0 -1.109905 -1.299382 1.260112 15 1 0 1.109905 -1.299382 1.260112 16 1 0 1.317779 -2.145453 -0.344759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.438234 1.393269 0.000000 4 C 3.275601 2.857449 2.187368 0.000000 5 C 2.857449 2.845346 2.857449 1.393269 0.000000 6 C 2.187368 2.857449 3.275601 2.438234 1.393269 7 H 1.086464 2.149067 3.412131 4.172238 3.481029 8 H 2.125384 1.090352 2.125384 3.398625 3.215271 9 H 3.398625 3.215271 3.398625 2.125384 1.090352 10 H 2.456762 3.301241 3.517396 2.741629 2.140576 11 H 2.635401 3.481029 4.172238 3.412131 2.149067 12 H 1.086342 2.140576 2.741629 3.517396 3.301241 13 H 3.412131 2.149067 1.086464 2.635401 3.481029 14 H 2.741629 2.140576 1.086342 2.456762 3.301241 15 H 3.517396 3.301241 2.456762 1.086342 2.140576 16 H 4.172238 3.481029 2.635401 1.086464 2.149067 6 7 8 9 10 6 C 0.000000 7 H 2.635401 0.000000 8 H 3.398625 2.447574 0.000000 9 H 2.125384 3.803308 3.215461 0.000000 10 H 1.086342 3.030692 4.076495 3.078977 0.000000 11 H 1.086464 2.635558 3.803308 2.447574 1.826105 12 H 2.456762 1.826105 3.078977 4.076495 2.219810 13 H 4.172238 4.290907 2.447574 3.803308 4.509562 14 H 3.517396 3.806010 3.078977 4.076495 3.417766 15 H 2.741629 4.509562 4.076495 3.078977 2.598763 16 H 3.412131 5.035677 3.803308 2.447574 3.806010 11 12 13 14 15 11 H 0.000000 12 H 3.030692 0.000000 13 H 5.035677 3.806010 0.000000 14 H 4.509562 2.598763 1.826105 0.000000 15 H 3.806010 3.417766 3.030692 2.219810 0.000000 16 H 4.290907 4.509562 2.635558 3.030692 1.826105 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 1.219117 1.093684 0.177090 2 6 0 0.000000 1.422673 -0.411738 3 6 0 -1.219117 1.093684 0.177090 4 6 0 -1.219117 -1.093684 0.177090 5 6 0 0.000000 -1.422673 -0.411738 6 6 0 1.219117 -1.093684 0.177090 7 1 0 2.145453 1.317779 -0.344529 8 1 0 0.000000 1.607731 -1.486271 9 1 0 0.000000 -1.607731 -1.486271 10 1 0 1.299382 -1.109905 1.260341 11 1 0 2.145453 -1.317779 -0.344529 12 1 0 1.299382 1.109905 1.260341 13 1 0 -2.145453 1.317779 -0.344529 14 1 0 -1.299382 1.109905 1.260341 15 1 0 -1.299382 -1.109905 1.260341 16 1 0 -2.145453 -1.317779 -0.344529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485589 3.6080327 2.2985380 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 225.6877123672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058341 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0101 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 -0.000329123 0.000027836 -0.000233623 2 6 -0.000816604 0.000000000 0.000413957 3 6 -0.000329123 -0.000027836 -0.000233623 4 6 0.000329123 -0.000027836 -0.000233623 5 6 0.000816604 0.000000000 0.000413957 6 6 0.000329123 0.000027836 -0.000233623 7 1 -0.000249409 0.000381188 -0.000110179 8 1 0.000021721 0.000000000 -0.000524493 9 1 -0.000021721 0.000000000 -0.000524493 10 1 0.000021490 0.000059694 0.000399071 11 1 0.000249409 0.000381188 -0.000110179 12 1 -0.000021490 0.000059694 0.000399071 13 1 -0.000249409 -0.000381188 -0.000110179 14 1 -0.000021490 -0.000059694 0.000399071 15 1 0.000021490 -0.000059694 0.000399071 16 1 0.000249409 -0.000381188 -0.000110179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816604 RMS 0.000303245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997464 RMS 0.000249593 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03701 0.00247 0.00747 0.00936 0.01301 Eigenvalues --- 0.01494 0.02541 0.02668 0.03231 0.03333 Eigenvalues --- 0.03977 0.04147 0.04427 0.05094 0.05421 Eigenvalues --- 0.05564 0.05568 0.05663 0.05895 0.06188 Eigenvalues --- 0.07070 0.07252 0.08253 0.11017 0.11046 Eigenvalues --- 0.12228 0.13670 0.18777 0.37753 0.37871 Eigenvalues --- 0.38197 0.38320 0.38578 0.38812 0.38818 Eigenvalues --- 0.38879 0.38884 0.38894 0.40967 0.46168 Eigenvalues --- 0.46457 0.54721 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56694 0.56694 0.12124 -0.12124 -0.12124 D6 D33 D5 D18 D38 1 0.12124 -0.11914 0.11914 0.11914 -0.11914 RFO step: Lambda0=0.000000000D+00 Lambda=-5.82620061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531222 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R2 4.13353 0.00100 0.00000 0.02937 0.02937 4.16290 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13353 0.00100 0.00000 0.02937 0.02937 4.16290 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R10 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R11 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63290 0.00053 0.00000 0.00015 0.00015 2.63305 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80918 0.00009 0.00000 -0.00228 -0.00228 1.80690 A2 2.08798 -0.00003 0.00000 0.00138 0.00138 2.08936 A3 2.07435 -0.00001 0.00000 0.00127 0.00126 2.07561 A4 1.77855 0.00013 0.00000 0.00078 0.00078 1.77933 A5 1.58573 -0.00010 0.00000 -0.00497 -0.00497 1.58076 A6 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 A7 2.13089 0.00000 0.00000 0.00272 0.00272 2.13361 A8 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A9 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A10 1.80918 0.00009 0.00000 -0.00228 -0.00228 1.80690 A11 2.08798 -0.00003 0.00000 0.00138 0.00138 2.08936 A12 2.07435 -0.00001 0.00000 0.00127 0.00126 2.07561 A13 1.77855 0.00013 0.00000 0.00078 0.00078 1.77933 A14 1.58573 -0.00010 0.00000 -0.00497 -0.00497 1.58076 A15 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 A16 1.80918 0.00009 0.00000 -0.00228 -0.00228 1.80690 A17 1.58573 -0.00010 0.00000 -0.00497 -0.00497 1.58076 A18 1.77855 0.00013 0.00000 0.00078 0.00078 1.77933 A19 2.07435 -0.00001 0.00000 0.00127 0.00126 2.07561 A20 2.08798 -0.00003 0.00000 0.00138 0.00138 2.08936 A21 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 A22 2.13089 0.00000 0.00000 0.00272 0.00272 2.13361 A23 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A24 2.04493 -0.00002 0.00000 -0.00043 -0.00043 2.04450 A25 1.80918 0.00009 0.00000 -0.00228 -0.00228 1.80690 A26 1.58573 -0.00010 0.00000 -0.00497 -0.00497 1.58076 A27 1.77855 0.00013 0.00000 0.00078 0.00078 1.77933 A28 2.07435 -0.00001 0.00000 0.00127 0.00126 2.07561 A29 2.08798 -0.00003 0.00000 0.00138 0.00138 2.08936 A30 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 D1 1.11608 -0.00018 0.00000 0.00328 0.00328 1.11937 D2 -1.64247 -0.00006 0.00000 -0.00207 -0.00207 -1.64455 D3 3.07930 0.00003 0.00000 0.00332 0.00332 3.08262 D4 0.32074 0.00015 0.00000 -0.00203 -0.00203 0.31871 D5 -0.60672 -0.00012 0.00000 0.01012 0.01013 -0.59659 D6 2.91791 0.00001 0.00000 0.00477 0.00477 2.92268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09471 0.00003 0.00000 0.00047 0.00046 -2.09425 D9 2.17880 0.00006 0.00000 0.00092 0.00091 2.17971 D10 -2.17880 -0.00006 0.00000 -0.00092 -0.00091 -2.17971 D11 2.00968 -0.00004 0.00000 -0.00045 -0.00045 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09471 -0.00003 0.00000 -0.00047 -0.00046 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00968 0.00004 0.00000 0.00045 0.00045 -2.00923 D16 -1.11608 0.00018 0.00000 -0.00328 -0.00328 -1.11937 D17 -3.07930 -0.00003 0.00000 -0.00332 -0.00332 -3.08262 D18 0.60672 0.00012 0.00000 -0.01012 -0.01013 0.59659 D19 1.64247 0.00006 0.00000 0.00207 0.00207 1.64455 D20 -0.32074 -0.00015 0.00000 0.00203 0.00203 -0.31871 D21 -2.91791 -0.00001 0.00000 -0.00477 -0.00477 -2.92268 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09471 -0.00003 0.00000 -0.00047 -0.00046 2.09425 D24 -2.17880 -0.00006 0.00000 -0.00092 -0.00091 -2.17971 D25 2.17880 0.00006 0.00000 0.00092 0.00091 2.17971 D26 -2.00968 0.00004 0.00000 0.00045 0.00045 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09471 0.00003 0.00000 0.00047 0.00046 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00968 -0.00004 0.00000 -0.00045 -0.00045 2.00923 D31 1.11608 -0.00018 0.00000 0.00328 0.00328 1.11937 D32 -1.64247 -0.00006 0.00000 -0.00207 -0.00207 -1.64455 D33 -0.60672 -0.00012 0.00000 0.01012 0.01013 -0.59659 D34 2.91791 0.00001 0.00000 0.00477 0.00477 2.92268 D35 3.07930 0.00003 0.00000 0.00332 0.00332 3.08262 D36 0.32074 0.00015 0.00000 -0.00203 -0.00203 0.31871 D37 -1.11608 0.00018 0.00000 -0.00328 -0.00328 -1.11937 D38 0.60672 0.00012 0.00000 -0.01012 -0.01013 0.59659 D39 -3.07930 -0.00003 0.00000 -0.00332 -0.00332 -3.08262 D40 1.64247 0.00006 0.00000 0.00207 0.00207 1.64455 D41 -2.91791 -0.00001 0.00000 -0.00477 -0.00477 -2.92268 D42 -0.32074 -0.00015 0.00000 0.00203 0.00203 -0.31871 Item Value Threshold Converged? Maximum Force 0.000997 0.000030 NO RMS Force 0.000250 0.000020 NO Maximum Displacement 0.016481 0.000120 NO RMS Displacement 0.005315 0.000080 NO Predicted change in Energy=-2.920455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101456 1.220102 0.176682 2 6 0 -1.427382 0.000000 -0.411995 3 6 0 -1.101456 -1.220102 0.176682 4 6 0 1.101456 -1.220102 0.176682 5 6 0 1.427382 0.000000 -0.411995 6 6 0 1.101456 1.220102 0.176682 7 1 0 -1.326500 2.147022 -0.344660 8 1 0 -1.613378 0.000000 -1.487172 9 1 0 1.613378 0.000000 -1.487172 10 1 0 1.112285 1.300362 1.260541 11 1 0 1.326500 2.147022 -0.344660 12 1 0 -1.112285 1.300362 1.260541 13 1 0 -1.326500 -2.147022 -0.344660 14 1 0 -1.112285 -1.300362 1.260541 15 1 0 1.112285 -1.300362 1.260541 16 1 0 1.326500 -2.147022 -0.344660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.440205 1.393348 0.000000 4 C 3.287464 2.868834 2.202911 0.000000 5 C 2.868834 2.854764 2.868834 1.393348 0.000000 6 C 2.202911 2.868834 3.287464 2.440205 1.393348 7 H 1.087024 2.150445 3.414669 4.183813 3.492578 8 H 2.125823 1.091146 2.125823 3.409895 3.225249 9 H 3.409895 3.225249 3.409895 2.125823 1.091146 10 H 2.466139 3.307300 3.525357 2.743649 2.141870 11 H 2.650650 3.492578 4.183813 3.414669 2.150445 12 H 1.086881 2.141870 2.743649 3.525357 3.307300 13 H 3.414669 2.150445 1.087024 2.650650 3.492578 14 H 2.743649 2.141870 1.086881 2.466139 3.307300 15 H 3.525357 3.307300 2.466139 1.086881 2.141870 16 H 4.183813 3.492578 2.650650 1.087024 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650650 0.000000 8 H 3.409895 2.448946 0.000000 9 H 2.125823 3.815485 3.226757 0.000000 10 H 1.086881 3.039930 4.082905 3.080904 0.000000 11 H 1.087024 2.653000 3.815485 2.448946 1.827400 12 H 2.466139 1.827400 3.080904 4.082905 2.224570 13 H 4.183813 4.294043 2.448946 3.815485 4.517610 14 H 3.525357 3.808807 3.080904 4.082905 3.422350 15 H 2.743649 4.517610 4.082905 3.080904 2.600725 16 H 3.414669 5.047496 3.815485 2.448946 3.808807 11 12 13 14 15 11 H 0.000000 12 H 3.039930 0.000000 13 H 5.047496 3.808807 0.000000 14 H 4.517610 2.600725 1.827400 0.000000 15 H 3.808807 3.422350 3.039930 2.224570 0.000000 16 H 4.294043 4.517610 2.653000 3.039930 1.827400 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 1.220102 1.101456 0.176995 2 6 0 0.000000 1.427382 -0.411682 3 6 0 -1.220102 1.101456 0.176995 4 6 0 -1.220102 -1.101456 0.176995 5 6 0 0.000000 -1.427382 -0.411682 6 6 0 1.220102 -1.101456 0.176995 7 1 0 2.147022 1.326500 -0.344347 8 1 0 0.000000 1.613378 -1.486859 9 1 0 0.000000 -1.613378 -1.486859 10 1 0 1.300362 -1.112285 1.260854 11 1 0 2.147022 -1.326500 -0.344347 12 1 0 1.300362 1.112285 1.260854 13 1 0 -2.147022 1.326500 -0.344347 14 1 0 -1.300362 1.112285 1.260854 15 1 0 -1.300362 -1.112285 1.260854 16 1 0 -2.147022 -1.326500 -0.344347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423693 3.5749193 2.2835331 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 225.2335021775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091907 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 -0.000091101 -0.000008547 -0.000012597 2 6 -0.000129509 0.000000000 0.000014536 3 6 -0.000091101 0.000008547 -0.000012597 4 6 0.000091101 0.000008547 -0.000012597 5 6 0.000129509 0.000000000 0.000014536 6 6 0.000091101 -0.000008547 -0.000012597 7 1 -0.000027362 -0.000020361 0.000012996 8 1 0.000007132 0.000000000 0.000010854 9 1 -0.000007132 0.000000000 0.000010854 10 1 0.000013445 -0.000002274 -0.000013094 11 1 0.000027362 -0.000020361 0.000012996 12 1 -0.000013445 -0.000002274 -0.000013094 13 1 -0.000027362 0.000020361 0.000012996 14 1 -0.000013445 0.000002274 -0.000013094 15 1 0.000013445 0.000002274 -0.000013094 16 1 0.000027362 0.000020361 0.000012996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129509 RMS 0.000039578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193096 RMS 0.000033892 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.03701 0.00247 0.00747 0.00880 0.01301 Eigenvalues --- 0.01496 0.02541 0.02668 0.03222 0.03333 Eigenvalues --- 0.03977 0.04147 0.04427 0.05094 0.05421 Eigenvalues --- 0.05502 0.05568 0.05663 0.05893 0.06188 Eigenvalues --- 0.06858 0.07252 0.08023 0.11017 0.11046 Eigenvalues --- 0.12228 0.13670 0.18689 0.37753 0.37877 Eigenvalues --- 0.38197 0.38320 0.38578 0.38812 0.38824 Eigenvalues --- 0.38879 0.38884 0.38896 0.40967 0.46166 Eigenvalues --- 0.46456 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56693 -0.56693 -0.12145 0.12145 0.12145 D34 D5 D33 D38 D18 1 -0.12145 0.11938 -0.11938 -0.11938 0.11938 RFO step: Lambda0=0.000000000D+00 Lambda=-2.23927666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124649 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R2 4.16290 0.00019 0.00000 0.00703 0.00703 4.16993 R3 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16290 0.00019 0.00000 0.00703 0.00703 4.16993 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R10 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A2 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A12 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A13 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A14 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A17 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A18 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A19 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A20 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A23 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80690 0.00003 0.00000 -0.00056 -0.00056 1.80634 A26 1.58076 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A29 2.08936 -0.00002 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11937 -0.00003 0.00000 0.00096 0.00096 1.12033 D2 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D3 3.08262 0.00001 0.00000 0.00079 0.00079 3.08342 D4 0.31871 0.00003 0.00000 -0.00095 -0.00095 0.31776 D5 -0.59659 -0.00003 0.00000 0.00251 0.00251 -0.59408 D6 2.92268 -0.00001 0.00000 0.00077 0.00077 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00001 0.00000 0.00012 0.00012 -2.09413 D9 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D10 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D11 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D16 -1.11937 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D17 -3.08262 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D18 0.59659 0.00003 0.00000 -0.00251 -0.00251 0.59408 D19 1.64455 0.00001 0.00000 0.00078 0.00078 1.64533 D20 -0.31871 -0.00003 0.00000 0.00095 0.00095 -0.31776 D21 -2.92268 0.00001 0.00000 -0.00077 -0.00077 -2.92344 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09425 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D24 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D25 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D26 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09425 0.00001 0.00000 0.00012 0.00012 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D31 1.11937 -0.00003 0.00000 0.00096 0.00096 1.12033 D32 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D33 -0.59659 -0.00003 0.00000 0.00251 0.00251 -0.59408 D34 2.92268 -0.00001 0.00000 0.00077 0.00077 2.92344 D35 3.08262 0.00001 0.00000 0.00079 0.00079 3.08342 D36 0.31871 0.00003 0.00000 -0.00095 -0.00095 0.31776 D37 -1.11937 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D38 0.59659 0.00003 0.00000 -0.00251 -0.00251 0.59408 D39 -3.08262 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D40 1.64455 0.00001 0.00000 0.00078 0.00078 1.64533 D41 -2.92268 0.00001 0.00000 -0.00077 -0.00077 -2.92344 D42 -0.31871 -0.00003 0.00000 0.00095 0.00095 -0.31776 Item Value Threshold Converged? Maximum Force 0.000193 0.000030 NO RMS Force 0.000034 0.000020 NO Maximum Displacement 0.003696 0.000120 NO RMS Displacement 0.001247 0.000080 NO Predicted change in Energy=-1.119638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103316 1.220138 0.176663 2 6 0 -1.428456 0.000000 -0.412103 3 6 0 -1.103316 -1.220138 0.176663 4 6 0 1.103316 -1.220138 0.176663 5 6 0 1.428456 0.000000 -0.412103 6 6 0 1.103316 1.220138 0.176663 7 1 0 -1.328456 2.147062 -0.344556 8 1 0 -1.614940 0.000000 -1.487187 9 1 0 1.614940 0.000000 -1.487187 10 1 0 1.112956 1.300217 1.260518 11 1 0 1.328456 2.147062 -0.344556 12 1 0 -1.112956 1.300217 1.260518 13 1 0 -1.328456 -2.147062 -0.344556 14 1 0 -1.112956 -1.300217 1.260518 15 1 0 1.112956 -1.300217 1.260518 16 1 0 1.328456 -2.147062 -0.344556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290011 2.871455 2.206633 0.000000 5 C 2.871455 2.856911 2.871455 1.393233 0.000000 6 C 2.206633 2.871455 3.290011 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186074 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227702 9 H 3.412631 3.227702 3.412631 2.125768 1.091137 10 H 2.468404 3.308625 3.526867 2.743542 2.141907 11 H 2.654124 3.494996 4.186074 3.414731 2.150450 12 H 1.086852 2.141907 2.743542 3.526867 3.308625 13 H 3.414731 2.150450 1.086989 2.654124 3.494996 14 H 2.743542 2.141907 1.086852 2.468404 3.308625 15 H 3.526867 3.308625 2.468404 1.086852 2.141907 16 H 4.186074 3.494996 2.654124 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412631 2.448990 0.000000 9 H 2.125768 3.818253 3.229880 0.000000 10 H 1.086852 3.042022 4.084343 3.080979 0.000000 11 H 1.086989 2.656912 3.818253 2.448990 1.827525 12 H 2.468404 1.827525 3.080979 4.084343 2.225912 13 H 4.186074 4.294124 2.448990 3.818253 4.518903 14 H 3.526867 3.808731 3.080979 4.084343 3.423002 15 H 2.743542 4.518903 4.084343 3.080979 2.600434 16 H 3.414731 5.049622 3.818253 2.448990 3.808731 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049622 3.808731 0.000000 14 H 4.518903 2.600434 1.827525 0.000000 15 H 3.808731 3.423002 3.042022 2.225912 0.000000 16 H 4.294124 4.518903 2.656912 3.042022 1.827525 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 1.220138 1.103316 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220138 1.103316 0.177008 4 6 0 -1.220138 -1.103316 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220138 -1.103316 0.177008 7 1 0 2.147062 1.328456 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300217 -1.112956 1.260862 11 1 0 2.147062 -1.328456 -0.344211 12 1 0 1.300217 1.112956 1.260862 13 1 0 -2.147062 1.328456 -0.344211 14 1 0 -1.300217 1.112956 1.260862 15 1 0 -1.300217 -1.112956 1.260862 16 1 0 -2.147062 -1.328456 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421880 3.5671242 2.2803293 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 225.1459163005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.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) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000004272 0.000001088 0.000002138 2 6 -0.000007494 0.000000000 -0.000007556 3 6 -0.000004272 -0.000001088 0.000002138 4 6 0.000004272 -0.000001088 0.000002138 5 6 0.000007494 0.000000000 -0.000007556 6 6 0.000004272 0.000001088 0.000002138 7 1 0.000000149 -0.000006056 0.000002931 8 1 0.000001562 0.000000000 0.000008560 9 1 -0.000001562 0.000000000 0.000008560 10 1 0.000001501 -0.000000560 -0.000005571 11 1 -0.000000149 -0.000006056 0.000002931 12 1 -0.000001501 -0.000000560 -0.000005571 13 1 0.000000149 0.000006056 0.000002931 14 1 -0.000001501 0.000000560 -0.000005571 15 1 0.000001501 0.000000560 -0.000005571 16 1 -0.000000149 0.000006056 0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008560 RMS 0.000004056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008701 RMS 0.000002997 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00885 0.01301 Eigenvalues --- 0.01496 0.02541 0.02668 0.03222 0.03333 Eigenvalues --- 0.03977 0.04147 0.04427 0.05094 0.05421 Eigenvalues --- 0.05507 0.05568 0.05663 0.05894 0.06188 Eigenvalues --- 0.06885 0.07252 0.08041 0.11017 0.11046 Eigenvalues --- 0.12228 0.13670 0.18695 0.37753 0.37867 Eigenvalues --- 0.38197 0.38320 0.38578 0.38809 0.38812 Eigenvalues --- 0.38879 0.38884 0.38887 0.40967 0.46166 Eigenvalues --- 0.46456 0.54702 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56691 0.56691 0.12149 -0.12149 -0.12149 D6 D33 D5 D18 D38 1 0.12149 -0.11943 0.11943 0.11943 -0.11943 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000030 YES RMS Force 0.000003 0.000020 YES Maximum Displacement 0.000146 0.000120 NO RMS Displacement 0.000052 0.000080 YES Predicted change in Energy=-2.674146D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103394 1.220131 0.176663 2 6 0 -1.428502 0.000000 -0.412117 3 6 0 -1.103394 -1.220131 0.176663 4 6 0 1.103394 -1.220131 0.176663 5 6 0 1.428502 0.000000 -0.412117 6 6 0 1.103394 1.220131 0.176663 7 1 0 -1.328527 2.147052 -0.344544 8 1 0 -1.614998 0.000000 -1.487185 9 1 0 1.614998 0.000000 -1.487185 10 1 0 1.112998 1.300193 1.260511 11 1 0 1.328527 2.147052 -0.344544 12 1 0 -1.112998 1.300193 1.260511 13 1 0 -1.328527 -2.147052 -0.344544 14 1 0 -1.112998 -1.300193 1.260511 15 1 0 1.112998 -1.300193 1.260511 16 1 0 1.328527 -2.147052 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290105 2.871563 2.206788 0.000000 5 C 2.871563 2.857003 2.871563 1.393225 0.000000 6 C 2.206788 2.871563 3.290105 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227795 9 H 3.412736 3.227795 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743510 2.141899 11 H 2.654257 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141899 2.743510 3.526918 3.308687 13 H 3.414712 2.150440 1.086979 2.654257 3.495083 14 H 2.743510 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186145 3.495083 2.654257 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.412736 2.448985 0.000000 9 H 2.125759 3.818350 3.229996 0.000000 10 H 1.086843 3.042107 4.084397 3.080964 0.000000 11 H 1.086979 2.657054 3.818350 2.448985 1.827519 12 H 2.468507 1.827519 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448985 3.818350 4.518931 14 H 3.526918 3.808694 3.080964 4.084397 3.423019 15 H 2.743510 4.518931 4.084397 3.080964 2.600386 16 H 3.414712 5.049679 3.818350 2.448985 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423019 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 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 1.220131 1.103394 0.177011 2 6 0 0.000000 1.428502 -0.411770 3 6 0 -1.220131 1.103394 0.177011 4 6 0 -1.220131 -1.103394 0.177011 5 6 0 0.000000 -1.428502 -0.411770 6 6 0 1.220131 -1.103394 0.177011 7 1 0 2.147052 1.328527 -0.344197 8 1 0 0.000000 1.614998 -1.486838 9 1 0 0.000000 -1.614998 -1.486838 10 1 0 1.300193 -1.112998 1.260859 11 1 0 2.147052 -1.328527 -0.344197 12 1 0 1.300193 1.112998 1.260859 13 1 0 -2.147052 1.328527 -0.344197 14 1 0 -1.300193 1.112998 1.260859 15 1 0 -1.300193 -1.112998 1.260859 16 1 0 -2.147052 -1.328527 -0.344197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422303 3.5667959 2.2802098 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 225.1429909379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.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) = -234.543093073 A.U. after 5 cycles NFock= 5 Conv=0.61D-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 0.000000055 0.000000142 0.000000143 2 6 -0.000000461 0.000000000 -0.000000609 3 6 0.000000055 -0.000000142 0.000000143 4 6 -0.000000055 -0.000000142 0.000000143 5 6 0.000000461 0.000000000 -0.000000609 6 6 -0.000000055 0.000000142 0.000000143 7 1 0.000000063 -0.000000296 0.000000151 8 1 0.000000127 0.000000000 0.000000608 9 1 -0.000000127 0.000000000 0.000000608 10 1 0.000000125 -0.000000016 -0.000000293 11 1 -0.000000063 -0.000000296 0.000000151 12 1 -0.000000125 -0.000000016 -0.000000293 13 1 0.000000063 0.000000296 0.000000151 14 1 -0.000000125 0.000000016 -0.000000293 15 1 0.000000125 0.000000016 -0.000000293 16 1 -0.000000063 0.000000296 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000609 RMS 0.000000249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000148 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00963 0.01301 Eigenvalues --- 0.01495 0.02541 0.02668 0.03223 0.03333 Eigenvalues --- 0.03977 0.04147 0.04427 0.05094 0.05421 Eigenvalues --- 0.05515 0.05568 0.05663 0.05892 0.06188 Eigenvalues --- 0.06925 0.07252 0.08072 0.11017 0.11046 Eigenvalues --- 0.12228 0.13670 0.18707 0.37753 0.37810 Eigenvalues --- 0.38197 0.38320 0.38578 0.38759 0.38812 Eigenvalues --- 0.38878 0.38879 0.38884 0.40967 0.46166 Eigenvalues --- 0.46456 0.54667 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56691 -0.56691 -0.12150 0.12150 0.12150 D34 D33 D5 D18 D38 1 -0.12150 -0.11944 0.11944 0.11944 -0.11944 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A6 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A15 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A18 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D3 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D5 -0.59398 0.00000 0.00000 0.00000 0.00000 -0.59399 D6 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59398 0.00000 0.00000 0.00000 0.00000 0.59399 D19 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D20 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D21 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D33 -0.59398 0.00000 0.00000 0.00000 0.00000 -0.59399 D34 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D35 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D37 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59398 0.00000 0.00000 0.00000 0.00000 0.59399 D39 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D41 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D42 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 Item Value Threshold Converged? Maximum Force 0.000001 0.000030 YES RMS Force 0.000000 0.000020 YES Maximum Displacement 0.000003 0.000120 YES RMS Displacement 0.000001 0.000080 YES Predicted change in Energy=-3.442203D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -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) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -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) 1.3932 -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) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9535 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5063 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1466 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4943 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9397 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9535 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5063 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4269 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4943 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5063 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9535 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9397 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4269 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1466 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4943 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5063 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9535 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.193 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2717 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6685 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2038 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0328 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5025 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9845 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.193 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6685 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0328 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2717 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2038 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5025 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9845 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1244 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9845 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1244 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.193 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2717 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0328 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5025 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6685 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2038 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.193 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0328 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6685 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2717 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5025 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103394 1.220131 0.176663 2 6 0 -1.428502 0.000000 -0.412117 3 6 0 -1.103394 -1.220131 0.176663 4 6 0 1.103394 -1.220131 0.176663 5 6 0 1.428502 0.000000 -0.412117 6 6 0 1.103394 1.220131 0.176663 7 1 0 -1.328527 2.147052 -0.344544 8 1 0 -1.614998 0.000000 -1.487185 9 1 0 1.614998 0.000000 -1.487185 10 1 0 1.112998 1.300193 1.260511 11 1 0 1.328527 2.147052 -0.344544 12 1 0 -1.112998 1.300193 1.260511 13 1 0 -1.328527 -2.147052 -0.344544 14 1 0 -1.112998 -1.300193 1.260511 15 1 0 1.112998 -1.300193 1.260511 16 1 0 1.328527 -2.147052 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290105 2.871563 2.206788 0.000000 5 C 2.871563 2.857003 2.871563 1.393225 0.000000 6 C 2.206788 2.871563 3.290105 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227795 9 H 3.412736 3.227795 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743510 2.141899 11 H 2.654257 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141899 2.743510 3.526918 3.308687 13 H 3.414712 2.150440 1.086979 2.654257 3.495083 14 H 2.743510 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186145 3.495083 2.654257 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.412736 2.448985 0.000000 9 H 2.125759 3.818350 3.229996 0.000000 10 H 1.086843 3.042107 4.084397 3.080964 0.000000 11 H 1.086979 2.657054 3.818350 2.448985 1.827519 12 H 2.468507 1.827519 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448985 3.818350 4.518931 14 H 3.526918 3.808694 3.080964 4.084397 3.423019 15 H 2.743510 4.518931 4.084397 3.080964 2.600386 16 H 3.414712 5.049679 3.818350 2.448985 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423019 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 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 1.220131 1.103394 0.177011 2 6 0 0.000000 1.428502 -0.411770 3 6 0 -1.220131 1.103394 0.177011 4 6 0 -1.220131 -1.103394 0.177011 5 6 0 0.000000 -1.428502 -0.411770 6 6 0 1.220131 -1.103394 0.177011 7 1 0 2.147052 1.328527 -0.344197 8 1 0 0.000000 1.614998 -1.486838 9 1 0 0.000000 -1.614998 -1.486838 10 1 0 1.300193 -1.112998 1.260859 11 1 0 2.147052 -1.328527 -0.344197 12 1 0 1.300193 1.112998 1.260859 13 1 0 -2.147052 1.328527 -0.344197 14 1 0 -1.300193 1.112998 1.260859 15 1 0 -1.300193 -1.112998 1.260859 16 1 0 -2.147052 -1.328527 -0.344197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422303 3.5667959 2.2802098 ********************************************************************** 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 -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39886 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94170 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86671 1.89387 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05804 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35460 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566547 -0.042818 -0.021187 -0.023305 0.107702 2 C 0.566547 4.723753 0.566547 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566547 5.092599 0.107702 -0.023305 -0.021187 4 C -0.021187 -0.023305 0.107702 5.092599 0.566547 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566547 4.723753 0.566547 6 C 0.107702 -0.023305 -0.021187 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567530 Mulliken charges: 1 1 C -0.338317 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338317 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144296 14 H 0.145582 15 H 0.145582 16 H 0.144296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048439 Electronic spatial extent (au): = 605.5598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5688 YY= -42.4836 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3191 YY= -4.5957 ZZ= 2.2765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1204 YYYY= -436.1690 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4803 XXZZ= -70.2655 YYZZ= -79.0200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429909379D+02 E-N=-9.924334382647D+02 KE= 2.321694555748D+02 Symmetry A1 KE= 7.471338855894D+01 Symmetry A2 KE= 3.981796280544D+01 Symmetry B1 KE= 4.133580592791D+01 Symmetry B2 KE= 7.630229828254D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RB3LYP|6-31G(d)|C6H10|MKN112|15-Oct -2015|0||# opt=(calcfc,tight,ts,noeigen,tight) freq b3lyp/6-31g(d) geo m=connectivity||Title Card Required||0,1|C,-1.103393772,1.2201308139,0 .1766633944|C,-1.4285016692,0.,-0.4121171359|C,-1.103393772,-1.2201308 139,0.1766633944|C,1.103393772,-1.2201308139,0.1766633944|C,1.42850166 92,0.,-0.4121171359|C,1.103393772,1.2201308139,0.1766633944|H,-1.32852 70337,2.1470515808,-0.3445440823|H,-1.6149981467,0.,-1.4871852775|H,1. 6149981467,0.,-1.4871852775|H,1.1129978929,1.3001927723,1.2605112357|H ,1.3285270337,2.1470515808,-0.3445440823|H,-1.1129978929,1.3001927723, 1.2605112357|H,-1.3285270337,-2.1470515808,-0.3445440823|H,-1.11299789 29,-1.3001927723,1.2605112357|H,1.1129978929,-1.3001927723,1.260511235 7|H,1.3285270337,-2.1470515808,-0.3445440823||Version=EM64W-G09RevD.01 |State=1-A1|HF=-234.5430931|RMSD=6.051e-009|RMSF=2.490e-007|Dipole=0., 0.,0.0241055|Quadrupole=-3.4167655,1.7242166,1.6925489,0.,0.,0.|PG=C02 V [SGV(C2H2),X(C4H8)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:50:11 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=20,10=4,11=1,29=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=-5,116=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; 1/5=1,7=20,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.103393772,1.2201308139,0.1766633944 C,0,-1.4285016692,0.,-0.4121171359 C,0,-1.103393772,-1.2201308139,0.1766633944 C,0,1.103393772,-1.2201308139,0.1766633944 C,0,1.4285016692,0.,-0.4121171359 C,0,1.103393772,1.2201308139,0.1766633944 H,0,-1.3285270337,2.1470515808,-0.3445440823 H,0,-1.6149981467,0.,-1.4871852775 H,0,1.6149981467,0.,-1.4871852775 H,0,1.1129978929,1.3001927723,1.2605112357 H,0,1.3285270337,2.1470515808,-0.3445440823 H,0,-1.1129978929,1.3001927723,1.2605112357 H,0,-1.3285270337,-2.1470515808,-0.3445440823 H,0,-1.1129978929,-1.3001927723,1.2605112357 H,0,1.1129978929,-1.3001927723,1.2605112357 H,0,1.3285270337,-2.1470515808,-0.3445440823 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 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) 2.2068 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 ! ! A1 A(2,1,6) 103.4943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7248 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9535 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5063 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4269 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1466 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1466 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4943 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9397 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9535 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5063 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4269 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4943 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5063 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9535 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9397 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4269 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4943 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5063 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9535 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7248 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4269 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2717 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6685 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2038 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0328 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5025 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9845 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1244 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9845 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1244 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.193 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6685 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0328 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2717 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2038 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5025 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9845 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8911 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1244 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9845 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1244 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.193 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2717 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0328 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5025 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6685 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2038 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.193 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0328 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6685 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2717 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5025 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2038 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. 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 -1.103394 1.220131 0.176663 2 6 0 -1.428502 0.000000 -0.412117 3 6 0 -1.103394 -1.220131 0.176663 4 6 0 1.103394 -1.220131 0.176663 5 6 0 1.428502 0.000000 -0.412117 6 6 0 1.103394 1.220131 0.176663 7 1 0 -1.328527 2.147052 -0.344544 8 1 0 -1.614998 0.000000 -1.487185 9 1 0 1.614998 0.000000 -1.487185 10 1 0 1.112998 1.300193 1.260511 11 1 0 1.328527 2.147052 -0.344544 12 1 0 -1.112998 1.300193 1.260511 13 1 0 -1.328527 -2.147052 -0.344544 14 1 0 -1.112998 -1.300193 1.260511 15 1 0 1.112998 -1.300193 1.260511 16 1 0 1.328527 -2.147052 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290105 2.871563 2.206788 0.000000 5 C 2.871563 2.857003 2.871563 1.393225 0.000000 6 C 2.206788 2.871563 3.290105 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091124 2.125759 3.412736 3.227795 9 H 3.412736 3.227795 3.412736 2.125759 1.091124 10 H 2.468507 3.308687 3.526918 2.743510 2.141899 11 H 2.654257 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141899 2.743510 3.526918 3.308687 13 H 3.414712 2.150440 1.086979 2.654257 3.495083 14 H 2.743510 2.141899 1.086843 2.468507 3.308687 15 H 3.526918 3.308687 2.468507 1.086843 2.141899 16 H 4.186145 3.495083 2.654257 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.412736 2.448985 0.000000 9 H 2.125759 3.818350 3.229996 0.000000 10 H 1.086843 3.042107 4.084397 3.080964 0.000000 11 H 1.086979 2.657054 3.818350 2.448985 1.827519 12 H 2.468507 1.827519 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448985 3.818350 4.518931 14 H 3.526918 3.808694 3.080964 4.084397 3.423019 15 H 2.743510 4.518931 4.084397 3.080964 2.600386 16 H 3.414712 5.049679 3.818350 2.448985 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423019 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 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 1.220131 1.103394 0.177011 2 6 0 0.000000 1.428502 -0.411770 3 6 0 -1.220131 1.103394 0.177011 4 6 0 -1.220131 -1.103394 0.177011 5 6 0 0.000000 -1.428502 -0.411770 6 6 0 1.220131 -1.103394 0.177011 7 1 0 2.147052 1.328527 -0.344197 8 1 0 0.000000 1.614998 -1.486838 9 1 0 0.000000 -1.614998 -1.486838 10 1 0 1.300193 -1.112998 1.260859 11 1 0 2.147052 -1.328527 -0.344197 12 1 0 1.300193 1.112998 1.260859 13 1 0 -2.147052 1.328527 -0.344197 14 1 0 -1.300193 1.112998 1.260859 15 1 0 -1.300193 -1.112998 1.260859 16 1 0 -2.147052 -1.328527 -0.344197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422303 3.5667959 2.2802098 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 225.1429909379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq_b3lyp.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) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.17D-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=23326266. 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= 1.48D-02 2.29D-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= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39886 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94170 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86671 1.89387 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05804 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35460 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27092 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566547 -0.042818 -0.021187 -0.023305 0.107702 2 C 0.566547 4.723753 0.566547 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566547 5.092599 0.107702 -0.023305 -0.021187 4 C -0.021187 -0.023305 0.107702 5.092599 0.566547 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566547 4.723753 0.566547 6 C 0.107702 -0.023305 -0.021187 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007039 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007039 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567530 Mulliken charges: 1 1 C -0.338317 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338317 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144296 14 H 0.145582 15 H 0.145582 16 H 0.144296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048439 APT charges: 1 1 C 0.081433 2 C -0.122056 3 C 0.081433 4 C 0.081433 5 C -0.122056 6 C 0.081433 7 H -0.008569 8 H 0.004154 9 H 0.004154 10 H -0.013913 11 H -0.008569 12 H -0.013913 13 H -0.008569 14 H -0.013913 15 H -0.013913 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058951 2 C -0.117902 3 C 0.058951 4 C 0.058951 5 C -0.117902 6 C 0.058951 Electronic spatial extent (au): = 605.5598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5688 YY= -42.4836 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3191 YY= -4.5957 ZZ= 2.2765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1204 YYYY= -436.1690 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4803 XXZZ= -70.2655 YYZZ= -79.0200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429909379D+02 E-N=-9.924334399978D+02 KE= 2.321694559173D+02 Symmetry A1 KE= 7.471338859486D+01 Symmetry A2 KE= 3.981796291172D+01 Symmetry B1 KE= 4.133580599883D+01 Symmetry B2 KE= 7.630229841190D+01 Exact polarizability: 80.966 0.000 72.807 0.000 0.000 55.244 Approx polarizability: 140.161 0.000 124.896 0.000 0.000 81.665 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 --- -530.2961 -9.0790 -0.0005 -0.0004 -0.0002 15.4343 Low frequencies --- 17.6137 135.5699 261.6491 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2076158 4.5737155 0.5198278 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 -- -530.2961 135.5138 261.6491 Red. masses -- 9.1571 2.2437 6.7693 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3358 0.0000 0.2873 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 -0.03 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 -0.03 -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 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -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 B2 Frequencies -- 339.2734 384.8365 401.5741 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2757 2.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9162 437.0890 747.3914 Red. masses -- 2.0926 1.8400 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1509 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.3578 783.0986 831.6105 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6576 1.7001 23.3345 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 0.01 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 0.01 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 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8235 960.6296 981.8321 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 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 0.02 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 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.3479 1012.9870 1020.0836 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2443 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 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 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 0.07 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 -0.07 -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 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.3881 1040.7236 1080.0085 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6525 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 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 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -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 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2563 1284.8333 1286.6945 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2170 0.8658 0.2281 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 0.04 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 0.04 -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 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 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 -- 1293.9528 1305.2479 1447.7047 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9924 1.2634 1.6311 IR Inten -- 0.5672 0.0000 4.0027 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 0.01 -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 0.01 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 0.01 -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 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1248 1542.4872 1556.7088 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8453 IR Inten -- 0.0000 0.3407 5.4709 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 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -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 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 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 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -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 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2100 1639.2808 3135.0861 Red. masses -- 1.8795 3.4711 1.0843 Frc consts -- 2.7476 5.4957 6.2792 IR Inten -- 0.2023 0.0000 8.5602 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 0.03 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 -0.03 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 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 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 -- 3138.2908 3147.8806 3151.8572 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2132 IR Inten -- 33.3425 0.0000 10.7385 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 -- 3157.3498 3162.9816 3226.2152 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5443 5.2480 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 0.03 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 -0.03 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 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 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 -- 3227.3106 3237.5249 3241.3000 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2068 14.5837 48.4558 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 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 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 -- 406.26916 505.98387 791.48032 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) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44223 3.56680 2.28021 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.0 (Joules/Mol) 88.32242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.97 376.45 488.14 553.69 577.77 (Kelvin) 581.14 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.46 1467.67 1492.57 1497.37 1553.89 1555.68 1848.59 1851.26 1861.71 1877.96 2082.92 2100.79 2219.29 2239.75 2266.37 2358.56 4510.68 4515.29 4529.09 4534.81 4542.72 4550.82 4641.80 4643.37 4658.07 4663.50 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111995 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 75.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.306204D-51 -51.513989 -118.615343 Total V=0 0.168546D+14 13.226718 30.455643 Vib (Bot) 0.145112D-63 -63.838298 -146.993114 Vib (Bot) 1 0.150227D+01 0.176747 0.406976 Vib (Bot) 2 0.741733D+00 -0.129752 -0.298766 Vib (Bot) 3 0.547553D+00 -0.261574 -0.602296 Vib (Bot) 4 0.468229D+00 -0.329541 -0.758797 Vib (Bot) 5 0.443332D+00 -0.353271 -0.813436 Vib (Bot) 6 0.440002D+00 -0.356545 -0.820976 Vib (Bot) 7 0.396420D+00 -0.401844 -0.925280 Vib (V=0) 0.798746D+01 0.902409 2.077873 Vib (V=0) 1 0.208329D+01 0.318750 0.733948 Vib (V=0) 2 0.139452D+01 0.144425 0.332551 Vib (V=0) 3 0.124149D+01 0.093945 0.216316 Vib (V=0) 4 0.118501D+01 0.073722 0.169751 Vib (V=0) 5 0.116824D+01 0.067532 0.155498 Vib (V=0) 6 0.116603D+01 0.066711 0.153609 Vib (V=0) 7 0.113808D+01 0.056174 0.129345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721958D+05 4.858512 11.187137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000047 0.000000165 0.000000145 2 6 -0.000000463 0.000000000 -0.000000626 3 6 0.000000047 -0.000000165 0.000000145 4 6 -0.000000047 -0.000000165 0.000000145 5 6 0.000000463 0.000000000 -0.000000626 6 6 -0.000000047 0.000000165 0.000000145 7 1 0.000000064 -0.000000300 0.000000152 8 1 0.000000128 0.000000000 0.000000606 9 1 -0.000000128 0.000000000 0.000000606 10 1 0.000000122 -0.000000018 -0.000000287 11 1 -0.000000064 -0.000000300 0.000000152 12 1 -0.000000122 -0.000000018 -0.000000287 13 1 0.000000064 0.000000300 0.000000152 14 1 -0.000000122 0.000000018 -0.000000287 15 1 0.000000122 0.000000018 -0.000000287 16 1 -0.000000064 0.000000300 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000626 RMS 0.000000252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000619 RMS 0.000000147 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03654 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02385 0.02474 0.02989 0.03104 Eigenvalues --- 0.03791 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05861 Eigenvalues --- 0.06504 0.06971 0.07566 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17791 0.34708 0.34951 Eigenvalues --- 0.35542 0.35678 0.35876 0.36080 0.36102 Eigenvalues --- 0.36144 0.36168 0.36388 0.37921 0.43335 Eigenvalues --- 0.43575 0.51525 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.57600 0.57600 0.11796 -0.11796 -0.11796 D6 D18 D38 D33 D5 1 0.11796 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 55.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17022 0.00000 0.00000 0.00000 0.00000 4.17022 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A6 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A15 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A18 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D3 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D5 -0.59398 0.00000 0.00000 0.00000 0.00000 -0.59399 D6 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D18 0.59398 0.00000 0.00000 0.00000 0.00000 0.59399 D19 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D20 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D21 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D33 -0.59398 0.00000 0.00000 0.00000 0.00000 -0.59399 D34 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D35 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D36 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D37 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59398 0.00000 0.00000 0.00000 0.00000 0.59399 D39 -3.08345 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D41 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D42 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 Item Value Threshold Converged? Maximum Force 0.000001 0.000030 YES RMS Force 0.000000 0.000020 YES Maximum Displacement 0.000003 0.000120 YES RMS Displacement 0.000001 0.000080 YES Predicted change in Energy=-3.813037D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -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) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -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) 1.3932 -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) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9535 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5063 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1466 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4943 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9397 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9535 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5063 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4269 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4943 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5063 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9535 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9397 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4269 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1466 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4943 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5063 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9535 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.193 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2717 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6685 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2038 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0328 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5025 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9845 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.193 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6685 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0328 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2717 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2038 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5025 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9845 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1244 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9845 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1244 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.193 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2717 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0328 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5025 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6685 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2038 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.193 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0328 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6685 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2717 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5025 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:50:37 2015.