Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38214/Gau-3870.inp -scrdir=/home/scan-user-1/run/38214/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 3871. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149439.cx1/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=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=-5/1,2,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38148 B2 1.38148 B3 2.13969 B4 1.38148 B5 1.38148 B6 1.07394 B7 1.07638 B8 1.07638 B9 1.07425 B10 1.07394 B11 1.07425 B12 1.07394 B13 1.07425 B14 1.07425 B15 1.07394 A1 121.68591 A2 103.39171 A3 103.39171 A4 121.68591 A5 119.63566 A6 117.44209 A7 117.44209 A8 118.85292 A9 119.63566 A10 118.85292 A11 119.63566 A12 118.85292 A13 91.40419 A14 101.07762 D1 -64.73876 D2 0. D3 64.73876 D4 176.00356 D5 -93.81887 D6 -93.81887 D7 34.46425 D8 -176.00356 D9 -34.46425 D10 -176.00356 D11 34.46425 D12 120.13478 D13 -124.37227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3917 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6357 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8529 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0776 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4042 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6797 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6859 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4421 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4421 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3917 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8529 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0776 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4042 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6797 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3917 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4042 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0776 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8529 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6357 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6797 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6859 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4421 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4421 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3917 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4042 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0776 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8529 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6797 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7388 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8189 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0036 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4459 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4642 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9781 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1348 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3723 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3723 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4929 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1348 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4929 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7388 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0036 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4642 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8189 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4459 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9781 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1348 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3723 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3723 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4929 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1348 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4929 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7388 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8189 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4642 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9781 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0036 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4459 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7388 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4642 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0036 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8189 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9781 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4459 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381478 3 6 0 1.175555 0.000000 2.107117 4 6 0 2.063832 -1.882459 1.611549 5 6 0 1.153935 -2.445449 0.737700 6 6 0 0.888277 -1.882459 -0.495568 7 1 0 -0.931188 -0.065057 -0.531047 8 1 0 -0.889142 -0.349210 1.877528 9 1 0 0.411572 -3.105717 1.151863 10 1 0 1.685881 -1.396336 -1.026154 11 1 0 0.128415 -2.310595 -1.122197 12 1 0 0.775747 0.532443 -0.518392 13 1 0 1.138326 -0.065057 3.178441 14 1 0 2.024147 0.532443 1.719295 15 1 0 2.934281 -1.396336 1.211533 16 1 0 2.197929 -2.310595 2.587291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381478 0.000000 3 C 2.412855 1.381478 0.000000 4 C 3.224926 2.802854 2.139691 0.000000 5 C 2.802854 2.779611 2.802854 1.381478 0.000000 6 C 2.139691 2.802854 3.224926 2.412855 1.381478 7 H 1.073944 2.128167 3.376760 4.106558 3.409359 8 H 2.106569 1.076377 2.106569 3.337912 3.141272 9 H 3.337912 3.141272 3.337912 2.106569 1.076377 10 H 2.417631 3.254019 3.468079 2.708624 2.120091 11 H 2.571899 3.409359 4.106558 3.376760 2.128167 12 H 1.074248 2.120091 2.708624 3.468079 3.254019 13 H 3.376760 2.128167 1.073944 2.571899 3.409359 14 H 2.708624 2.120091 1.074248 2.417631 3.254019 15 H 3.468079 3.254019 2.417631 1.074248 2.120091 16 H 4.106558 3.409359 2.571899 1.073944 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.571899 0.000000 8 H 3.337912 2.425643 0.000000 9 H 2.106569 3.725695 3.133174 0.000000 10 H 1.074248 2.977664 4.019774 3.047885 0.000000 11 H 1.073944 2.552383 3.725695 2.425643 1.808534 12 H 2.417631 1.808534 3.047885 4.019774 2.192340 13 H 4.106558 4.247728 2.425643 3.725695 4.444181 14 H 3.468079 3.762320 3.047885 4.019774 3.372255 15 H 2.708624 4.444181 4.019774 3.047885 2.562372 16 H 3.376760 4.955588 3.725695 2.425643 3.762320 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955588 3.762320 0.000000 14 H 4.444181 2.562372 1.808534 0.000000 15 H 3.762320 3.372255 2.977664 2.192340 0.000000 16 H 4.247728 4.444181 2.552383 2.977664 1.808534 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 1.206428 1.069845 0.178332 2 6 0 0.000000 1.389806 -0.413817 3 6 0 -1.206428 1.069845 0.178332 4 6 0 -1.206428 -1.069845 0.178332 5 6 0 0.000000 -1.389806 -0.413817 6 6 0 1.206428 -1.069845 0.178332 7 1 0 2.123864 1.276191 -0.340404 8 1 0 0.000000 1.566587 -1.475577 9 1 0 0.000000 -1.566587 -1.475577 10 1 0 1.281186 -1.096170 1.249652 11 1 0 2.123864 -1.276191 -0.340404 12 1 0 1.281186 1.096170 1.249652 13 1 0 -2.123864 1.276191 -0.340404 14 1 0 -1.281186 1.096170 1.249652 15 1 0 -1.281186 -1.096170 1.249652 16 1 0 -2.123864 -1.276191 -0.340404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347455 3.7592779 2.3803028 Standard basis: 6-31G(d) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8350050924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=19757897. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540475776 A.U. after 12 cycles Convg = 0.2978D-08 -V/T = 2.0087 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.11D-10 5.56D-07 XBig12= 1.55D-01 2.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-10 5.56D-07 XBig12= 5.73D-02 1.15D-01. 15 vectors produced by pass 2 Test12= 1.11D-10 5.56D-07 XBig12= 9.00D-04 5.62D-03. 15 vectors produced by pass 3 Test12= 1.11D-10 5.56D-07 XBig12= 1.80D-05 6.59D-04. 15 vectors produced by pass 4 Test12= 1.11D-10 5.56D-07 XBig12= 1.64D-07 6.81D-05. 8 vectors produced by pass 5 Test12= 1.11D-10 5.56D-07 XBig12= 5.89D-10 6.56D-06. Inverted reduced A of dimension 83 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.17906 -10.17906 -10.17906 -10.17905 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75959 -0.69100 -0.63895 Alpha occ. eigenvalues -- -0.56784 -0.52634 -0.48257 -0.45113 -0.43956 Alpha occ. eigenvalues -- -0.39942 -0.38163 -0.37374 -0.35302 -0.34430 Alpha occ. eigenvalues -- -0.33458 -0.23470 -0.20691 Alpha virt. eigenvalues -- 0.00091 0.02226 0.09751 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14514 0.14701 0.17898 0.18950 0.19804 Alpha virt. eigenvalues -- 0.20295 0.23940 0.24198 0.26934 0.33061 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48180 0.50548 0.54232 Alpha virt. eigenvalues -- 0.55709 0.55983 0.57932 0.61232 0.62069 Alpha virt. eigenvalues -- 0.64045 0.64993 0.67847 0.72208 0.74158 Alpha virt. eigenvalues -- 0.78724 0.80569 0.84654 0.86290 0.88309 Alpha virt. eigenvalues -- 0.88542 0.89225 0.90472 0.91756 0.93640 Alpha virt. eigenvalues -- 0.95236 0.96983 0.99360 1.02531 1.13165 Alpha virt. eigenvalues -- 1.15352 1.22138 1.24550 1.29255 1.42462 Alpha virt. eigenvalues -- 1.52193 1.55533 1.56351 1.63384 1.66420 Alpha virt. eigenvalues -- 1.73482 1.77600 1.82357 1.86823 1.91863 Alpha virt. eigenvalues -- 1.97174 2.03286 2.05881 2.07557 2.10085 Alpha virt. eigenvalues -- 2.10206 2.17889 2.19764 2.27044 2.27215 Alpha virt. eigenvalues -- 2.32449 2.33685 2.38851 2.52119 2.53111 Alpha virt. eigenvalues -- 2.59512 2.61014 2.77412 2.82971 2.87274 Alpha virt. eigenvalues -- 2.92548 4.14225 4.27742 4.31842 4.40358 Alpha virt. eigenvalues -- 4.43180 4.54730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096505 0.575886 -0.041945 -0.025127 -0.029088 0.108882 2 C 0.575886 4.718132 0.575886 -0.029088 -0.050106 -0.029088 3 C -0.041945 0.575886 5.096505 0.108882 -0.029088 -0.025127 4 C -0.025127 -0.029088 0.108882 5.096505 0.575886 -0.041945 5 C -0.029088 -0.050106 -0.029088 0.575886 4.718132 0.575886 6 C 0.108882 -0.029088 -0.025127 -0.041945 0.575886 5.096505 7 H 0.366579 -0.025943 0.005721 0.000257 0.000407 -0.008867 8 H -0.056222 0.380619 -0.056222 0.000435 -0.001403 0.000435 9 H 0.000435 -0.001403 0.000435 -0.056222 0.380619 -0.056222 10 H -0.014699 -0.001677 0.001409 -0.009735 -0.035281 0.372687 11 H -0.008867 0.000407 0.000257 0.005721 -0.025943 0.366579 12 H 0.372687 -0.035281 -0.009735 0.001409 -0.001677 -0.014699 13 H 0.005721 -0.025943 0.366579 -0.008867 0.000407 0.000257 14 H -0.009735 -0.035281 0.372687 -0.014699 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014699 0.372687 -0.035281 -0.009735 16 H 0.000257 0.000407 -0.008867 0.366579 -0.025943 0.005721 7 8 9 10 11 12 1 C 0.366579 -0.056222 0.000435 -0.014699 -0.008867 0.372687 2 C -0.025943 0.380619 -0.001403 -0.001677 0.000407 -0.035281 3 C 0.005721 -0.056222 0.000435 0.001409 0.000257 -0.009735 4 C 0.000257 0.000435 -0.056222 -0.009735 0.005721 0.001409 5 C 0.000407 -0.001403 0.380619 -0.035281 -0.025943 -0.001677 6 C -0.008867 0.000435 -0.056222 0.372687 0.366579 -0.014699 7 H 0.567312 -0.007529 0.000077 0.001115 -0.002167 -0.042046 8 H -0.007529 0.619702 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619702 0.006187 -0.007529 -0.000072 10 H 0.001115 -0.000072 0.006187 0.574896 -0.042046 -0.005138 11 H -0.002167 0.000077 -0.007529 -0.042046 0.567312 0.001115 12 H -0.042046 0.006187 -0.000072 -0.005138 0.001115 0.574896 13 H -0.000240 -0.007529 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005324 15 H -0.000011 -0.000072 0.006187 0.005324 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009735 0.001409 0.000257 2 C -0.025943 -0.035281 -0.001677 0.000407 3 C 0.366579 0.372687 -0.014699 -0.008867 4 C -0.008867 -0.014699 0.372687 0.366579 5 C 0.000407 -0.001677 -0.035281 -0.025943 6 C 0.000257 0.001409 -0.009735 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007529 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007529 10 H -0.000011 -0.000226 0.005324 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005324 -0.000226 -0.000011 13 H 0.567312 -0.042046 0.001115 -0.002167 14 H -0.042046 0.574896 -0.005138 0.001115 15 H 0.001115 -0.005138 0.574896 -0.042046 16 H -0.002167 0.001115 -0.042046 0.567312 Mulliken atomic charges: 1 1 C -0.342679 2 C -0.015849 3 C -0.342679 4 C -0.342679 5 C -0.015849 6 C -0.342679 7 H 0.145391 8 H 0.115786 9 H 0.115786 10 H 0.147319 11 H 0.145391 12 H 0.147319 13 H 0.145391 14 H 0.147319 15 H 0.147319 16 H 0.145391 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049968 2 C 0.099936 3 C -0.049968 4 C -0.049968 5 C 0.099936 6 C -0.049968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861511 2 C -0.424965 3 C -0.861511 4 C -0.861511 5 C -0.424965 6 C -0.861511 7 H 0.496210 8 H 0.399883 9 H 0.399883 10 H 0.377842 11 H 0.496210 12 H 0.377842 13 H 0.496210 14 H 0.377842 15 H 0.377842 16 H 0.496210 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012541 2 C -0.025081 3 C 0.012541 4 C 0.012541 5 C -0.025081 6 C 0.012541 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0570 Tot= 0.0570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5358 YY= -42.6483 ZZ= -35.4742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3503 YY= -4.7622 ZZ= 2.4119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1657 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5941 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1596 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0039 YYYY= -413.3177 ZZZZ= -93.7830 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8546 XXZZ= -68.7241 YYZZ= -75.5288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288350050924D+02 E-N=-1.000089556018D+03 KE= 2.325251851997D+02 Symmetry A1 KE= 7.476280017138D+01 Symmetry A2 KE= 3.991010220533D+01 Symmetry B1 KE= 4.140495040300D+01 Symmetry B2 KE= 7.644733242000D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.377 0.000 117.748 0.000 0.000 79.732 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 -0.000894709 -0.002673175 -0.001890806 2 6 -0.002218604 0.009386710 0.001237754 3 6 0.001139006 -0.002673175 0.001754514 4 6 -0.000868874 0.001581976 0.002874705 5 6 0.005640844 -0.007269233 -0.003147013 6 6 -0.002902589 0.001581976 -0.000770615 7 1 -0.008126405 0.000708844 -0.004913797 8 1 -0.008295488 -0.003925201 0.004628033 9 1 -0.007413410 -0.005794524 0.004135924 10 1 0.006676621 0.003598274 -0.004912924 11 1 -0.005752474 -0.004322051 -0.006238207 12 1 0.006058951 0.004907257 -0.004568327 13 1 -0.000087148 0.000708844 0.009496118 14 1 0.007069913 0.004907257 -0.002756234 15 1 0.007687583 0.003598274 -0.003100831 16 1 0.002286783 -0.004322051 0.008171708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496118 RMS 0.004864602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012866557 RMS 0.004347404 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03703 0.00247 0.00746 0.00943 0.01301 Eigenvalues --- 0.01493 0.02540 0.02667 0.03227 0.03333 Eigenvalues --- 0.03976 0.04146 0.04425 0.05093 0.05421 Eigenvalues --- 0.05568 0.05581 0.05663 0.05898 0.06187 Eigenvalues --- 0.07162 0.07251 0.08424 0.11017 0.11044 Eigenvalues --- 0.12230 0.13668 0.18814 0.37751 0.38002 Eigenvalues --- 0.38202 0.38325 0.38582 0.38812 0.38869 Eigenvalues --- 0.38877 0.38882 0.39095 0.40947 0.46155 Eigenvalues --- 0.46437 0.54986 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D21 D34 1 -0.56593 0.56593 -0.12118 0.12118 -0.12118 D6 D18 D38 D33 D5 1 0.12118 0.11902 -0.11902 -0.11902 0.11902 RFO step: Lambda0=0.000000000D+00 Lambda=-4.87169634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02859349 RMS(Int)= 0.00010955 Iteration 2 RMS(Cart)= 0.00010348 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003368 ClnCor: largest displacement from symmetrization is 3.11D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.01287 0.00000 0.02229 0.02229 2.63291 R2 4.04343 0.00645 0.00000 0.09031 0.09031 4.13374 R3 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 R4 2.03004 0.00901 0.00000 0.02285 0.02285 2.05289 R5 2.61062 0.01287 0.00000 0.02229 0.02229 2.63291 R6 2.03406 0.01026 0.00000 0.02641 0.02641 2.06047 R7 4.04343 0.00645 0.00000 0.09031 0.09031 4.13374 R8 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 R9 2.03004 0.00901 0.00000 0.02285 0.02285 2.05289 R10 2.61062 0.01287 0.00000 0.02229 0.02229 2.63291 R11 2.03004 0.00901 0.00000 0.02285 0.02285 2.05289 R12 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 R13 2.61062 0.01287 0.00000 0.02229 0.02229 2.63291 R14 2.03406 0.01026 0.00000 0.02641 0.02641 2.06047 R15 2.03004 0.00901 0.00000 0.02285 0.02285 2.05289 R16 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 A1 1.80453 0.00058 0.00000 0.00471 0.00464 1.80917 A2 2.08804 -0.00012 0.00000 0.00003 -0.00006 2.08797 A3 2.07437 -0.00010 0.00000 0.00000 0.00000 2.07438 A4 1.76414 0.00089 0.00000 0.01443 0.01442 1.77856 A5 1.59530 -0.00047 0.00000 -0.00962 -0.00960 1.58570 A6 2.00154 -0.00033 0.00000 -0.00541 -0.00537 1.99617 A7 2.12382 0.00033 0.00000 0.00713 0.00711 2.13093 A8 2.04975 -0.00032 0.00000 -0.00484 -0.00483 2.04492 A9 2.04975 -0.00032 0.00000 -0.00484 -0.00483 2.04492 A10 1.80453 0.00058 0.00000 0.00471 0.00464 1.80917 A11 2.08804 -0.00012 0.00000 0.00003 -0.00006 2.08797 A12 2.07437 -0.00010 0.00000 0.00000 0.00000 2.07438 A13 1.76414 0.00089 0.00000 0.01443 0.01442 1.77856 A14 1.59530 -0.00047 0.00000 -0.00962 -0.00960 1.58570 A15 2.00154 -0.00033 0.00000 -0.00541 -0.00537 1.99617 A16 1.80453 0.00058 0.00000 0.00471 0.00464 1.80917 A17 1.59530 -0.00047 0.00000 -0.00962 -0.00960 1.58570 A18 1.76414 0.00089 0.00000 0.01443 0.01442 1.77856 A19 2.07437 -0.00010 0.00000 0.00000 0.00000 2.07438 A20 2.08804 -0.00012 0.00000 0.00003 -0.00006 2.08797 A21 2.00154 -0.00033 0.00000 -0.00541 -0.00537 1.99617 A22 2.12382 0.00033 0.00000 0.00713 0.00711 2.13093 A23 2.04975 -0.00032 0.00000 -0.00484 -0.00483 2.04492 A24 2.04975 -0.00032 0.00000 -0.00484 -0.00483 2.04492 A25 1.80453 0.00058 0.00000 0.00471 0.00464 1.80917 A26 1.59530 -0.00047 0.00000 -0.00962 -0.00960 1.58570 A27 1.76414 0.00089 0.00000 0.01443 0.01442 1.77856 A28 2.07437 -0.00010 0.00000 0.00000 0.00000 2.07438 A29 2.08804 -0.00012 0.00000 0.00003 -0.00006 2.08797 A30 2.00154 -0.00033 0.00000 -0.00541 -0.00537 1.99617 D1 1.12990 -0.00140 0.00000 -0.01382 -0.01383 1.11608 D2 -1.63745 -0.00039 0.00000 -0.00506 -0.00506 -1.64251 D3 3.07184 0.00005 0.00000 0.00748 0.00746 3.07930 D4 0.30449 0.00107 0.00000 0.01624 0.01623 0.32072 D5 -0.60151 -0.00116 0.00000 -0.00519 -0.00519 -0.60670 D6 2.91432 -0.00015 0.00000 0.00357 0.00359 2.91790 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09675 0.00014 0.00000 0.00200 0.00202 -2.09472 D9 2.17071 0.00047 0.00000 0.00801 0.00809 2.17879 D10 -2.17071 -0.00047 0.00000 -0.00801 -0.00809 -2.17879 D11 2.01573 -0.00033 0.00000 -0.00601 -0.00606 2.00967 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09675 -0.00014 0.00000 -0.00200 -0.00202 2.09472 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00033 0.00000 0.00601 0.00606 -2.00967 D16 -1.12990 0.00140 0.00000 0.01382 0.01383 -1.11608 D17 -3.07184 -0.00005 0.00000 -0.00748 -0.00746 -3.07930 D18 0.60151 0.00116 0.00000 0.00519 0.00519 0.60670 D19 1.63745 0.00039 0.00000 0.00506 0.00506 1.64251 D20 -0.30449 -0.00107 0.00000 -0.01624 -0.01623 -0.32072 D21 -2.91432 0.00015 0.00000 -0.00357 -0.00359 -2.91790 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09675 -0.00014 0.00000 -0.00200 -0.00202 2.09472 D24 -2.17071 -0.00047 0.00000 -0.00801 -0.00809 -2.17879 D25 2.17071 0.00047 0.00000 0.00801 0.00809 2.17879 D26 -2.01573 0.00033 0.00000 0.00601 0.00606 -2.00967 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09675 0.00014 0.00000 0.00200 0.00202 -2.09472 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01573 -0.00033 0.00000 -0.00601 -0.00606 2.00967 D31 1.12990 -0.00140 0.00000 -0.01382 -0.01383 1.11608 D32 -1.63745 -0.00039 0.00000 -0.00506 -0.00506 -1.64251 D33 -0.60151 -0.00116 0.00000 -0.00519 -0.00519 -0.60670 D34 2.91432 -0.00015 0.00000 0.00357 0.00359 2.91790 D35 3.07184 0.00005 0.00000 0.00748 0.00746 3.07930 D36 0.30449 0.00107 0.00000 0.01624 0.01623 0.32072 D37 -1.12990 0.00140 0.00000 0.01382 0.01383 -1.11608 D38 0.60151 0.00116 0.00000 0.00519 0.00519 0.60670 D39 -3.07184 -0.00005 0.00000 -0.00748 -0.00746 -3.07930 D40 1.63745 0.00039 0.00000 0.00506 0.00506 1.64251 D41 -2.91432 0.00015 0.00000 -0.00357 -0.00359 -2.91790 D42 -0.30449 -0.00107 0.00000 -0.01624 -0.01623 -0.32072 Item Value Threshold Converged? Maximum Force 0.012867 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.078343 0.001800 NO RMS Displacement 0.028602 0.001200 NO Predicted change in Energy=-2.504902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017259 0.020313 -0.004920 2 6 0 -0.012249 0.029837 1.388312 3 6 0 1.170676 0.020313 2.124387 4 6 0 2.078794 -1.904193 1.617750 5 6 0 1.169018 -2.473534 0.729286 6 6 0 0.890859 -1.904193 -0.511556 7 1 0 -0.962380 -0.030496 -0.538370 8 1 0 -0.914648 -0.318140 1.891758 9 1 0 0.420290 -3.147174 1.146999 10 1 0 1.690721 -1.403488 -1.049749 11 1 0 0.131812 -2.349336 -1.148817 12 1 0 0.769157 0.549514 -0.535611 13 1 0 1.128174 -0.030496 3.208831 14 1 0 2.035337 0.549514 1.733946 15 1 0 2.956901 -1.403488 1.219808 16 1 0 2.222366 -2.349336 2.598383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.438265 1.393273 0.000000 4 C 3.275701 2.857548 2.187483 0.000000 5 C 2.857548 2.845448 2.857548 1.393273 0.000000 6 C 2.187483 2.857548 3.275701 2.438265 1.393273 7 H 1.086465 2.149068 3.412153 4.172330 3.481127 8 H 2.125381 1.090353 2.125381 3.398726 3.215389 9 H 3.398726 3.215389 3.398726 2.125381 1.090353 10 H 2.456841 3.301313 3.517498 2.741689 2.140593 11 H 2.635518 3.481127 4.172330 3.412153 2.149068 12 H 1.086341 2.140593 2.741689 3.517498 3.301313 13 H 3.412153 2.149068 1.086465 2.635518 3.481127 14 H 2.741689 2.140593 1.086341 2.456841 3.301313 15 H 3.517498 3.301313 2.456841 1.086341 2.140593 16 H 4.172330 3.481127 2.635518 1.086465 2.149068 6 7 8 9 10 6 C 0.000000 7 H 2.635518 0.000000 8 H 3.398726 2.447558 0.000000 9 H 2.125381 3.803411 3.215612 0.000000 10 H 1.086341 3.030769 4.076566 3.078983 0.000000 11 H 1.086465 2.635701 3.803411 2.447558 1.826100 12 H 2.456841 1.826100 3.078983 4.076566 2.219873 13 H 4.172330 4.290912 2.447558 3.803411 4.509663 14 H 3.517498 3.806067 3.078983 4.076566 3.417885 15 H 2.741689 4.509663 4.076566 3.078983 2.598865 16 H 3.412153 5.035757 3.803411 2.447558 3.806067 11 12 13 14 15 11 H 0.000000 12 H 3.030769 0.000000 13 H 5.035757 3.806067 0.000000 14 H 4.509663 2.598865 1.826100 0.000000 15 H 3.806067 3.417885 3.030769 2.219873 0.000000 16 H 4.290912 4.509663 2.635701 3.030769 1.826100 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 1.219133 1.093741 0.177086 2 6 0 0.000000 1.422724 -0.411724 3 6 0 -1.219133 1.093741 0.177086 4 6 0 -1.219133 -1.093741 0.177086 5 6 0 0.000000 -1.422724 -0.411724 6 6 0 1.219133 -1.093741 0.177086 7 1 0 2.145456 1.317850 -0.344551 8 1 0 0.000000 1.607806 -1.486253 9 1 0 0.000000 -1.607806 -1.486253 10 1 0 1.299433 -1.109936 1.260334 11 1 0 2.145456 -1.317850 -0.344551 12 1 0 1.299433 1.109936 1.260334 13 1 0 -2.145456 1.317850 -0.344551 14 1 0 -1.299433 1.109936 1.260334 15 1 0 -1.299433 -1.109936 1.260334 16 1 0 -2.145456 -1.317850 -0.344551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484826 3.6077605 2.2983973 Standard basis: 6-31G(d) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6837029351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058797 A.U. after 11 cycles Convg = 0.5508D-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 -0.000328247 0.000177264 0.000155902 2 6 -0.000016168 0.000907036 0.000009020 3 6 -0.000305080 0.000177264 0.000197429 4 6 -0.000032471 -0.000400455 0.000045342 5 6 0.000653702 -0.000512568 -0.000364699 6 6 -0.000055639 -0.000400455 0.000003815 7 1 -0.000373534 0.000165537 -0.000227648 8 1 -0.000393627 -0.000268221 0.000219604 9 1 -0.000411646 -0.000230034 0.000229657 10 1 0.000287336 0.000172661 -0.000226785 11 1 -0.000167638 -0.000270802 -0.000342516 12 1 0.000270808 0.000207688 -0.000217565 13 1 -0.000002489 0.000165537 0.000437430 14 1 0.000327380 0.000207688 -0.000116163 15 1 0.000343908 0.000172661 -0.000125384 16 1 0.000203407 -0.000270802 0.000322561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907036 RMS 0.000302092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000988765 RMS 0.000247961 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03703 0.00247 0.00746 0.00936 0.01301 Eigenvalues --- 0.01495 0.02540 0.02667 0.03229 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05893 0.06186 Eigenvalues --- 0.07067 0.07250 0.08249 0.11016 0.11044 Eigenvalues --- 0.12230 0.13666 0.18771 0.37751 0.37868 Eigenvalues --- 0.38202 0.38325 0.38582 0.38812 0.38821 Eigenvalues --- 0.38877 0.38882 0.38892 0.40947 0.46151 Eigenvalues --- 0.46434 0.54701 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56700 0.56700 0.12123 -0.12123 -0.12123 D6 D18 D38 D33 D5 1 0.12123 0.11912 -0.11912 -0.11912 0.11912 RFO step: Lambda0=0.000000000D+00 Lambda=-5.75348388D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527785 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00052 0.00000 0.00014 0.00014 2.63304 R2 4.13374 0.00099 0.00000 0.02923 0.02923 4.16297 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 2.63291 0.00052 0.00000 0.00014 0.00014 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13374 0.00099 0.00000 0.02923 0.02923 4.16297 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 2.63291 0.00052 0.00000 0.00014 0.00014 2.63304 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 2.63291 0.00052 0.00000 0.00014 0.00014 2.63304 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 1.80917 0.00009 0.00000 -0.00228 -0.00228 1.80689 A2 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A3 2.07438 -0.00001 0.00000 0.00126 0.00124 2.07562 A4 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A5 1.58570 -0.00010 0.00000 -0.00496 -0.00496 1.58075 A6 1.99617 -0.00003 0.00000 0.00065 0.00064 1.99681 A7 2.13093 0.00000 0.00000 0.00270 0.00269 2.13362 A8 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A9 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A10 1.80917 0.00009 0.00000 -0.00228 -0.00228 1.80689 A11 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A12 2.07438 -0.00001 0.00000 0.00126 0.00124 2.07562 A13 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A14 1.58570 -0.00010 0.00000 -0.00496 -0.00496 1.58075 A15 1.99617 -0.00003 0.00000 0.00065 0.00064 1.99681 A16 1.80917 0.00009 0.00000 -0.00228 -0.00228 1.80689 A17 1.58570 -0.00010 0.00000 -0.00496 -0.00496 1.58075 A18 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A19 2.07438 -0.00001 0.00000 0.00126 0.00124 2.07562 A20 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A21 1.99617 -0.00003 0.00000 0.00065 0.00064 1.99681 A22 2.13093 0.00000 0.00000 0.00270 0.00269 2.13362 A23 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A24 2.04492 -0.00002 0.00000 -0.00042 -0.00042 2.04450 A25 1.80917 0.00009 0.00000 -0.00228 -0.00228 1.80689 A26 1.58570 -0.00010 0.00000 -0.00496 -0.00496 1.58075 A27 1.77856 0.00013 0.00000 0.00077 0.00077 1.77933 A28 2.07438 -0.00001 0.00000 0.00126 0.00124 2.07562 A29 2.08797 -0.00003 0.00000 0.00139 0.00139 2.08936 A30 1.99617 -0.00003 0.00000 0.00065 0.00064 1.99681 D1 1.11608 -0.00018 0.00000 0.00330 0.00330 1.11938 D2 -1.64251 -0.00006 0.00000 -0.00205 -0.00205 -1.64456 D3 3.07930 0.00003 0.00000 0.00333 0.00333 3.08263 D4 0.32072 0.00015 0.00000 -0.00202 -0.00203 0.31870 D5 -0.60670 -0.00011 0.00000 0.01013 0.01013 -0.59657 D6 2.91790 0.00001 0.00000 0.00478 0.00478 2.92268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09472 0.00003 0.00000 0.00049 0.00048 -2.09425 D9 2.17879 0.00006 0.00000 0.00092 0.00092 2.17971 D10 -2.17879 -0.00006 0.00000 -0.00092 -0.00092 -2.17971 D11 2.00967 -0.00004 0.00000 -0.00043 -0.00044 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09472 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00967 0.00004 0.00000 0.00043 0.00044 -2.00923 D16 -1.11608 0.00018 0.00000 -0.00330 -0.00330 -1.11938 D17 -3.07930 -0.00003 0.00000 -0.00333 -0.00333 -3.08263 D18 0.60670 0.00011 0.00000 -0.01013 -0.01013 0.59657 D19 1.64251 0.00006 0.00000 0.00205 0.00205 1.64456 D20 -0.32072 -0.00015 0.00000 0.00202 0.00203 -0.31870 D21 -2.91790 -0.00001 0.00000 -0.00478 -0.00478 -2.92268 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09472 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D24 -2.17879 -0.00006 0.00000 -0.00092 -0.00092 -2.17971 D25 2.17879 0.00006 0.00000 0.00092 0.00092 2.17971 D26 -2.00967 0.00004 0.00000 0.00043 0.00044 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09472 0.00003 0.00000 0.00049 0.00048 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00967 -0.00004 0.00000 -0.00043 -0.00044 2.00923 D31 1.11608 -0.00018 0.00000 0.00330 0.00330 1.11938 D32 -1.64251 -0.00006 0.00000 -0.00205 -0.00205 -1.64456 D33 -0.60670 -0.00011 0.00000 0.01013 0.01013 -0.59657 D34 2.91790 0.00001 0.00000 0.00478 0.00478 2.92268 D35 3.07930 0.00003 0.00000 0.00333 0.00333 3.08263 D36 0.32072 0.00015 0.00000 -0.00202 -0.00203 0.31870 D37 -1.11608 0.00018 0.00000 -0.00330 -0.00330 -1.11938 D38 0.60670 0.00011 0.00000 -0.01013 -0.01013 0.59657 D39 -3.07930 -0.00003 0.00000 -0.00333 -0.00333 -3.08263 D40 1.64251 0.00006 0.00000 0.00205 0.00205 1.64456 D41 -2.91790 -0.00001 0.00000 -0.00478 -0.00478 -2.92268 D42 -0.32072 -0.00015 0.00000 0.00202 0.00203 -0.31870 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.014517 0.001800 NO RMS Displacement 0.005280 0.001200 NO Predicted change in Energy=-2.883956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021080 0.027031 -0.003899 2 6 0 -0.014223 0.033923 1.389413 3 6 0 1.167801 0.027031 2.127103 4 6 0 2.082340 -1.911082 1.616884 5 6 0 1.170920 -2.477663 0.728224 6 6 0 0.893459 -1.911082 -0.514118 7 1 0 -0.966653 -0.022814 -0.537779 8 1 0 -0.917500 -0.313551 1.893349 9 1 0 0.422079 -3.152421 1.146001 10 1 0 1.691577 -1.405355 -1.051293 11 1 0 0.134737 -2.356907 -1.152242 12 1 0 0.768057 0.551792 -0.536063 13 1 0 1.125427 -0.022814 3.212156 14 1 0 2.035145 0.551792 1.735120 15 1 0 2.958665 -1.405355 1.219890 16 1 0 2.226817 -2.356907 2.597693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393347 0.000000 3 C 2.440207 1.393347 0.000000 4 C 3.287491 2.868861 2.202949 0.000000 5 C 2.868861 2.854786 2.868861 1.393347 0.000000 6 C 2.202949 2.868861 3.287491 2.440207 1.393347 7 H 1.087024 2.150444 3.414670 4.183836 3.492602 8 H 2.125822 1.091146 2.125822 3.409923 3.225275 9 H 3.409923 3.225275 3.409923 2.125822 1.091146 10 H 2.466163 3.307314 3.525375 2.743651 2.141871 11 H 2.650685 3.492602 4.183836 3.414670 2.150444 12 H 1.086881 2.141871 2.743651 3.525375 3.307314 13 H 3.414670 2.150444 1.087024 2.650685 3.492602 14 H 2.743651 2.141871 1.086881 2.466163 3.307314 15 H 3.525375 3.307314 2.466163 1.086881 2.141871 16 H 4.183836 3.492602 2.650685 1.087024 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.650685 0.000000 8 H 3.409923 2.448944 0.000000 9 H 2.125822 3.815512 3.226791 0.000000 10 H 1.086881 3.039951 4.082920 3.080904 0.000000 11 H 1.087024 2.653039 3.815512 2.448944 1.827401 12 H 2.466163 1.827401 3.080904 4.082920 2.224585 13 H 4.183836 4.294043 2.448944 3.815512 4.517625 14 H 3.525375 3.808809 3.080904 4.082920 3.422362 15 H 2.743651 4.517625 4.082920 3.080904 2.600727 16 H 3.414670 5.047516 3.815512 2.448944 3.808809 11 12 13 14 15 11 H 0.000000 12 H 3.039951 0.000000 13 H 5.047516 3.808809 0.000000 14 H 4.517625 2.600727 1.827401 0.000000 15 H 3.808809 3.422362 3.039951 2.224585 0.000000 16 H 4.294043 4.517625 2.653039 3.039951 1.827401 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 1.220103 1.101475 0.176995 2 6 0 0.000000 1.427393 -0.411682 3 6 0 -1.220103 1.101475 0.176995 4 6 0 -1.220103 -1.101475 0.176995 5 6 0 0.000000 -1.427393 -0.411682 6 6 0 1.220103 -1.101475 0.176995 7 1 0 2.147022 1.326519 -0.344347 8 1 0 0.000000 1.613396 -1.486857 9 1 0 0.000000 -1.613396 -1.486857 10 1 0 1.300364 -1.112292 1.260854 11 1 0 2.147022 -1.326519 -0.344347 12 1 0 1.300364 1.112292 1.260854 13 1 0 -2.147022 1.326519 -0.344347 14 1 0 -1.300364 1.112292 1.260854 15 1 0 -1.300364 -1.112292 1.260854 16 1 0 -2.147022 -1.326519 -0.344347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423657 3.5748404 2.2834995 Standard basis: 6-31G(d) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2326032608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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) (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) (B2) (A2) (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) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543091930 A.U. after 8 cycles Convg = 0.1175D-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 -0.000042729 0.000073471 0.000033441 2 6 -0.000042523 0.000119718 0.000023724 3 6 -0.000050900 0.000073471 0.000018795 4 6 0.000023928 -0.000085105 -0.000022951 5 6 0.000064146 -0.000106339 -0.000035787 6 6 0.000032098 -0.000085105 -0.000008306 7 1 0.000008431 0.000030001 0.000018379 8 1 0.000011140 -0.000001222 -0.000006215 9 1 0.000005212 0.000011340 -0.000002908 10 1 -0.000003345 -0.000017838 0.000004510 11 1 0.000030974 -0.000017773 0.000005802 12 1 -0.000014355 0.000005494 0.000010652 13 1 -0.000011211 0.000030001 -0.000016828 14 1 -0.000016605 0.000005494 0.000006620 15 1 -0.000005595 -0.000017838 0.000000478 16 1 0.000011332 -0.000017773 -0.000029405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119718 RMS 0.000039195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191200 RMS 0.000033573 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03703 0.00247 0.00746 0.00879 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05502 0.05568 0.05663 0.05891 0.06186 Eigenvalues --- 0.06857 0.07250 0.08022 0.11016 0.11044 Eigenvalues --- 0.12230 0.13666 0.18682 0.37751 0.37873 Eigenvalues --- 0.38202 0.38325 0.38582 0.38812 0.38828 Eigenvalues --- 0.38877 0.38882 0.38894 0.40946 0.46149 Eigenvalues --- 0.46434 0.54704 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56699 -0.56699 -0.12144 0.12144 0.12144 D34 D38 D18 D5 D33 1 -0.12144 -0.11936 0.11936 0.11936 -0.11936 RFO step: Lambda0=0.000000000D+00 Lambda=-2.19624812D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123455 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R2 4.16297 0.00019 0.00000 0.00697 0.00697 4.16994 R3 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16297 0.00019 0.00000 0.00697 0.00697 4.16994 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63304 -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 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 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 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A14 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A17 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A18 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 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 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A26 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11938 -0.00003 0.00000 0.00096 0.00096 1.12033 D2 -1.64456 -0.00001 0.00000 -0.00077 -0.00077 -1.64533 D3 3.08263 0.00001 0.00000 0.00079 0.00079 3.08342 D4 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D5 -0.59657 -0.00003 0.00000 0.00249 0.00249 -0.59408 D6 2.92268 -0.00001 0.00000 0.00076 0.00076 2.92345 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 0.00006 0.00005 2.17976 D10 -2.17971 0.00000 0.00000 -0.00006 -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 -1.11938 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D17 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D18 0.59657 0.00003 0.00000 -0.00249 -0.00249 0.59408 D19 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D20 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 D21 -2.92268 0.00001 0.00000 -0.00076 -0.00076 -2.92345 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 -0.00006 -0.00005 -2.17976 D25 2.17971 0.00000 0.00000 0.00006 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 1.11938 -0.00003 0.00000 0.00096 0.00096 1.12033 D32 -1.64456 -0.00001 0.00000 -0.00077 -0.00077 -1.64533 D33 -0.59657 -0.00003 0.00000 0.00249 0.00249 -0.59408 D34 2.92268 -0.00001 0.00000 0.00076 0.00076 2.92345 D35 3.08263 0.00001 0.00000 0.00079 0.00079 3.08342 D36 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D37 -1.11938 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D38 0.59657 0.00003 0.00000 -0.00249 -0.00249 0.59408 D39 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D40 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D41 -2.92268 0.00001 0.00000 -0.00076 -0.00076 -2.92345 D42 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.098123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021876 0.028644 -0.003495 2 6 0 -0.014748 0.034806 1.389706 3 6 0 1.167038 0.028644 2.127567 4 6 0 2.083107 -1.912712 1.616495 5 6 0 1.171278 -2.478650 0.728025 6 6 0 0.894193 -1.912712 -0.514567 7 1 0 -0.967396 -0.021060 -0.537410 8 1 0 -0.918154 -0.312201 1.893714 9 1 0 0.422707 -3.153787 1.145651 10 1 0 1.691907 -1.405951 -1.051308 11 1 0 0.135602 -2.358562 -1.152770 12 1 0 0.767836 0.552366 -0.535771 13 1 0 1.124723 -0.021060 3.212595 14 1 0 2.034779 0.552366 1.735155 15 1 0 2.958851 -1.405951 1.219617 16 1 0 2.227721 -2.358562 2.597234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206636 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206636 2.871456 3.290013 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494997 8 H 2.125768 1.091137 2.125768 3.412632 3.227702 9 H 3.412632 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526868 2.743541 2.141907 11 H 2.654126 3.494997 4.186076 3.414731 2.150450 12 H 1.086852 2.141907 2.743541 3.526868 3.308625 13 H 3.414731 2.150450 1.086989 2.654126 3.494997 14 H 2.743541 2.141907 1.086852 2.468406 3.308625 15 H 3.526868 3.308625 2.468406 1.086852 2.141907 16 H 4.186076 3.494997 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818254 3.229880 0.000000 10 H 1.086852 3.042024 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818254 2.448990 1.827525 12 H 2.468406 1.827525 3.080979 4.084344 2.225913 13 H 4.186076 4.294124 2.448990 3.818254 4.518903 14 H 3.526868 3.808730 3.080979 4.084344 3.423001 15 H 2.743541 4.518903 4.084344 3.080979 2.600432 16 H 3.414731 5.049623 3.818254 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600432 1.827525 0.000000 15 H 3.808730 3.423001 3.042024 2.225913 0.000000 16 H 4.294124 4.518903 2.656914 3.042024 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 1.103318 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220138 1.103318 0.177008 4 6 0 -1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220138 -1.103318 0.177008 7 1 0 2.147062 1.328457 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300216 -1.112957 1.260863 11 1 0 2.147062 -1.328457 -0.344211 12 1 0 1.300216 1.112957 1.260863 13 1 0 -2.147062 1.328457 -0.344211 14 1 0 -1.300216 1.112957 1.260863 15 1 0 -1.300216 -1.112957 1.260863 16 1 0 -2.147062 -1.328457 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421889 3.5671193 2.2803279 Standard basis: 6-31G(d) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458768844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.3645D-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 -0.000000633 0.000004703 -0.000000994 2 6 -0.000008900 0.000003051 0.000004965 3 6 0.000000513 0.000004703 0.000001061 4 6 0.000003976 -0.000002635 -0.000000871 5 6 -0.000002649 -0.000010197 0.000001478 6 6 0.000002830 -0.000002635 -0.000002926 7 1 0.000005236 0.000001246 0.000003972 8 1 0.000007180 0.000002689 -0.000004006 9 1 0.000005899 0.000005404 -0.000003291 10 1 -0.000003402 -0.000003974 0.000002526 11 1 0.000005105 0.000001523 0.000004045 12 1 -0.000004647 -0.000001337 0.000003220 13 1 -0.000000630 0.000001246 -0.000006542 14 1 -0.000005181 -0.000001337 0.000002263 15 1 -0.000003937 -0.000003974 0.000001568 16 1 -0.000000761 0.000001523 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010197 RMS 0.000004042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008650 RMS 0.000002972 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03703 0.00247 0.00746 0.00885 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03333 Eigenvalues --- 0.03975 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05506 0.05568 0.05663 0.05892 0.06186 Eigenvalues --- 0.06884 0.07250 0.08040 0.11016 0.11043 Eigenvalues --- 0.12230 0.13666 0.18688 0.37751 0.37863 Eigenvalues --- 0.38202 0.38325 0.38582 0.38811 0.38812 Eigenvalues --- 0.38877 0.38882 0.38886 0.40946 0.46148 Eigenvalues --- 0.46433 0.54683 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56698 0.56698 0.12148 -0.12148 -0.12148 D6 D18 D38 D33 D5 1 0.12148 0.11942 -0.11942 -0.11942 0.11942 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.78D-09 for atom 11. 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 4.16994 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 4.16994 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 0.00001 0.00001 1.99713 A7 2.13402 0.00000 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 0.00001 0.00001 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 0.00001 0.00001 1.99713 A22 2.13402 0.00000 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 0.00001 0.00001 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 0.00009 0.00009 -0.59398 D6 2.92345 0.00000 0.00000 0.00002 0.00002 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 -0.00009 -0.00009 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 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -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 0.00009 0.00009 -0.59398 D34 2.92345 0.00000 0.00000 0.00002 0.00002 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 -0.00009 -0.00009 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 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.608028D-09 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) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -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) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -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) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1904 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0381 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0381 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2061 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8913 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1904 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0381 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2704 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021876 0.028644 -0.003495 2 6 0 -0.014748 0.034806 1.389706 3 6 0 1.167038 0.028644 2.127567 4 6 0 2.083107 -1.912712 1.616495 5 6 0 1.171278 -2.478650 0.728025 6 6 0 0.894193 -1.912712 -0.514567 7 1 0 -0.967396 -0.021060 -0.537410 8 1 0 -0.918154 -0.312201 1.893714 9 1 0 0.422707 -3.153787 1.145651 10 1 0 1.691907 -1.405951 -1.051308 11 1 0 0.135602 -2.358562 -1.152770 12 1 0 0.767836 0.552366 -0.535771 13 1 0 1.124723 -0.021060 3.212595 14 1 0 2.034779 0.552366 1.735155 15 1 0 2.958851 -1.405951 1.219617 16 1 0 2.227721 -2.358562 2.597234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206636 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206636 2.871456 3.290013 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494997 8 H 2.125768 1.091137 2.125768 3.412632 3.227702 9 H 3.412632 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526868 2.743541 2.141907 11 H 2.654126 3.494997 4.186076 3.414731 2.150450 12 H 1.086852 2.141907 2.743541 3.526868 3.308625 13 H 3.414731 2.150450 1.086989 2.654126 3.494997 14 H 2.743541 2.141907 1.086852 2.468406 3.308625 15 H 3.526868 3.308625 2.468406 1.086852 2.141907 16 H 4.186076 3.494997 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818254 3.229880 0.000000 10 H 1.086852 3.042024 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818254 2.448990 1.827525 12 H 2.468406 1.827525 3.080979 4.084344 2.225913 13 H 4.186076 4.294124 2.448990 3.818254 4.518903 14 H 3.526868 3.808730 3.080979 4.084344 3.423001 15 H 2.743541 4.518903 4.084344 3.080979 2.600432 16 H 3.414731 5.049623 3.818254 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600432 1.827525 0.000000 15 H 3.808730 3.423001 3.042024 2.225913 0.000000 16 H 4.294124 4.518903 2.656914 3.042024 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 1.103318 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220138 1.103318 0.177008 4 6 0 -1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220138 -1.103318 0.177008 7 1 0 2.147062 1.328457 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300216 -1.112957 1.260863 11 1 0 2.147062 -1.328457 -0.344211 12 1 0 1.300216 1.112957 1.260863 13 1 0 -2.147062 1.328457 -0.344211 14 1 0 -1.300216 1.112957 1.260863 15 1 0 -1.300216 -1.112957 1.260863 16 1 0 -2.147062 -1.328457 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421889 3.5671193 2.2803279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723792 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723792 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 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 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5379 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= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1242 YYYY= -436.1349 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458768844D+02 E-N=-9.924391461972D+02 KE= 2.321693687873D+02 Symmetry A1 KE= 7.471329170903D+01 Symmetry A2 KE= 3.981796085711D+01 Symmetry B1 KE= 4.133575408576D+01 Symmetry B2 KE= 7.630236213541D+01 B after Tr= 1.691123 -1.938868 1.667142 Rot= -0.490903 -0.124145 0.836005 0.211418 Ang= 238.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.39323252 B2=1.39323252 B3=2.20663566 B4=1.39323252 B5=1.39323252 B6=1.086989 B7=1.09113706 B8=1.09113706 B9=1.08685168 B10=1.086989 B11=1.08685168 B12=1.086989 B13=1.08685168 B14=1.08685168 B15=1.086989 A1=122.2701448 A2=103.49552895 A3=103.49552895 A4=122.2701448 A5=119.72443173 A6=117.14588426 A7=117.14588426 A8=118.93919016 A9=119.72443173 A10=118.93919016 A11=119.72443173 A12=118.93919016 A13=90.50813967 A14=101.95373351 D1=-64.19038949 D2=0. D3=64.19038949 D4=176.66684426 D5=-94.27038213 D6=-94.27038213 D7=34.03809891 D8=-176.66684426 D9=-34.03809891 D10=-176.66684426 D11=34.03809891 D12=119.9847463 D13=-124.89128871 1\1\GINC-CX1-14-33-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\15-Feb-2011 \0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\T itle Card Required\\0,1\C,-0.0218759246,0.0286437152,-0.0034945863\C,- 0.014748079,0.0348064078,1.3897060679\C,1.1670384681,0.0286437151,2.12 75674546\C,2.0831072233,-1.9127124681,1.6164948969\C,1.1712779929,-2.4 786501806,0.7280249718\C,0.8941928306,-1.9127124681,-0.514567144\H,-0. 9673962376,-0.0210596916,-0.5374103065\H,-0.9181539545,-0.3122006185,1 .8937140353\H,0.4227070923,-3.15378742,1.1456508788\H,1.691907253,-1.4 059505831,-1.0513079231\H,0.135602224,-2.3585620586,-1.1527704983\H,0. 7678355039,0.5523657482,-0.5357705143\H,1.1247225193,-0.0210596916,3.2 125946519\H,2.0347792635,0.5523657482,1.7351547689\H,2.9588510126,-1.4 059505831,1.2196173602\H,2.2277209809,-2.3585620586,2.5972344601\\Vers ion=EM64L-G09RevB.01\State=1-A1\HF=-234.5430931\RMSD=3.645e-09\RMSF=4. 042e-06\Dipole=0.0185341,0.0114678,-0.0103401\Quadrupole=0.8195597,-2. 2624215,1.4428618,1.8662681,0.5048837,-1.0411865\PG=C02V [SGV(C2H2),X( C4H8)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 3 minutes 9.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 20:42:00 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=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=1/1,2,3; 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=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0218759246,0.0286437152,-0.0034945863 C,0,-0.014748079,0.0348064078,1.3897060679 C,0,1.1670384681,0.0286437151,2.1275674546 C,0,2.0831072233,-1.9127124681,1.6164948969 C,0,1.1712779929,-2.4786501806,0.7280249718 C,0,0.8941928306,-1.9127124681,-0.514567144 H,0,-0.9673962376,-0.0210596916,-0.5374103065 H,0,-0.9181539545,-0.3122006185,1.8937140353 H,0,0.4227070923,-3.15378742,1.1456508788 H,0,1.691907253,-1.4059505831,-1.0513079231 H,0,0.135602224,-2.3585620586,-1.1527704983 H,0,0.7678355039,0.5523657482,-0.5357705143 H,0,1.1247225193,-0.0210596916,3.2125946519 H,0,2.0347792635,0.5523657482,1.7351547689 H,0,2.9588510126,-1.4059505831,1.2196173602 H,0,2.2277209809,-2.3585620586,2.5972344601 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) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 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) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 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) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4955 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4955 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5081 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5081 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1904 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6668 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0381 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8913 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8913 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9847 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1904 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0381 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2704 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2061 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5011 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9847 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8913 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8913 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.124 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9847 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1904 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0381 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5011 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1904 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0381 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6668 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2704 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5011 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2061 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 -0.021876 0.028644 -0.003495 2 6 0 -0.014748 0.034806 1.389706 3 6 0 1.167038 0.028644 2.127567 4 6 0 2.083107 -1.912712 1.616495 5 6 0 1.171278 -2.478650 0.728025 6 6 0 0.894193 -1.912712 -0.514567 7 1 0 -0.967396 -0.021060 -0.537410 8 1 0 -0.918154 -0.312201 1.893714 9 1 0 0.422707 -3.153787 1.145651 10 1 0 1.691907 -1.405951 -1.051308 11 1 0 0.135602 -2.358562 -1.152770 12 1 0 0.767836 0.552366 -0.535771 13 1 0 1.124723 -0.021060 3.212595 14 1 0 2.034779 0.552366 1.735155 15 1 0 2.958851 -1.405951 1.219617 16 1 0 2.227721 -2.358562 2.597234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871456 2.206636 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206636 2.871456 3.290013 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494997 8 H 2.125768 1.091137 2.125768 3.412632 3.227702 9 H 3.412632 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526868 2.743541 2.141907 11 H 2.654126 3.494997 4.186076 3.414731 2.150450 12 H 1.086852 2.141907 2.743541 3.526868 3.308625 13 H 3.414731 2.150450 1.086989 2.654126 3.494997 14 H 2.743541 2.141907 1.086852 2.468406 3.308625 15 H 3.526868 3.308625 2.468406 1.086852 2.141907 16 H 4.186076 3.494997 2.654126 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412632 2.448990 0.000000 9 H 2.125768 3.818254 3.229880 0.000000 10 H 1.086852 3.042024 4.084344 3.080979 0.000000 11 H 1.086989 2.656914 3.818254 2.448990 1.827525 12 H 2.468406 1.827525 3.080979 4.084344 2.225913 13 H 4.186076 4.294124 2.448990 3.818254 4.518903 14 H 3.526868 3.808730 3.080979 4.084344 3.423001 15 H 2.743541 4.518903 4.084344 3.080979 2.600432 16 H 3.414731 5.049623 3.818254 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049623 3.808730 0.000000 14 H 4.518903 2.600432 1.827525 0.000000 15 H 3.808730 3.423001 3.042024 2.225913 0.000000 16 H 4.294124 4.518903 2.656914 3.042024 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 1.103318 0.177008 2 6 0 0.000000 1.428456 -0.411759 3 6 0 -1.220138 1.103318 0.177008 4 6 0 -1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428456 -0.411759 6 6 0 1.220138 -1.103318 0.177008 7 1 0 2.147062 1.328457 -0.344211 8 1 0 0.000000 1.614940 -1.486842 9 1 0 0.000000 -1.614940 -1.486842 10 1 0 1.300216 -1.112957 1.260863 11 1 0 2.147062 -1.328457 -0.344211 12 1 0 1.300216 1.112957 1.260863 13 1 0 -2.147062 1.328457 -0.344211 14 1 0 -1.300216 1.112957 1.260863 15 1 0 -1.300216 -1.112957 1.260863 16 1 0 -2.147062 -1.328457 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421889 3.5671193 2.2803279 Standard basis: 6-31G(d) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458768844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: chk.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) 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. Keep R1 ints in memory in canonical form, NReq=19758481. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.7941D-09 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 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= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.12D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.59D-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 1.61D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.44D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 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 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013915 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117945 3 C 0.058973 4 C 0.058973 5 C -0.117945 6 C 0.058973 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5379 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= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1242 YYYY= -436.1349 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458768844D+02 E-N=-9.924391465392D+02 KE= 2.321693689713D+02 Symmetry A1 KE= 7.471329178665D+01 Symmetry A2 KE= 3.981796086916D+01 Symmetry B1 KE= 4.133575411243D+01 Symmetry B2 KE= 7.630236220311D+01 Exact polarizability: 80.965 0.000 72.802 0.000 0.000 55.245 Approx polarizability: 140.154 0.000 124.886 0.000 0.000 81.667 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 --- -530.3614 -8.4040 0.0004 0.0009 0.0010 15.4600 Low frequencies --- 17.6108 135.6113 261.7009 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.3614 135.5554 261.7009 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 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 -- 339.3040 384.8871 401.5918 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2891 1.9970 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 -- 403.9637 437.1308 747.4729 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 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 -- 769.4257 783.1773 831.6868 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6889 1.6999 23.3336 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 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -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 -- 864.9007 960.6719 981.8998 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 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 -- 989.4007 1013.0466 1020.1673 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 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 -- 1037.4144 1040.7514 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 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 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 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 -- 1081.2984 1284.8459 1286.6871 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2339 0.8669 0.2277 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 -- 1293.9517 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 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 -- 1460.1357 1542.4924 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 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 -- 1575.2144 1639.2740 3134.9661 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5656 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 -- 3138.1712 3147.7949 3151.7699 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7343 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 -- 3157.2676 3162.8979 3226.1203 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2529 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 -- 3227.2149 3237.4349 3241.2096 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4614 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 -- 406.27295 505.93800 791.43934 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 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 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= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 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 0.305875D-51 -51.514455 -118.616417 Total V=0 0.168445D+14 13.226457 30.455043 Vib (Bot) 0.144965D-63 -63.838736 -146.994121 Vib (Bot) 1 0.150179D+01 0.176609 0.406658 Vib (Bot) 2 0.741567D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261621 -0.602405 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758964 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813493 Vib (Bot) 6 0.439935D+00 -0.356611 -0.821128 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798320D+01 0.902177 2.077339 Vib (V=0) 1 0.208284D+01 0.318655 0.733731 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093929 0.216281 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721910D+05 4.858483 11.187070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000617 0.000004707 -0.000000994 2 6 -0.000008897 0.000003052 0.000004964 3 6 0.000000521 0.000004707 0.000001047 4 6 0.000003982 -0.000002626 -0.000000883 5 6 -0.000002647 -0.000010195 0.000001477 6 6 0.000002843 -0.000002626 -0.000002924 7 1 0.000005229 0.000001246 0.000003971 8 1 0.000007176 0.000002688 -0.000004004 9 1 0.000005896 0.000005400 -0.000003290 10 1 -0.000003409 -0.000003978 0.000002529 11 1 0.000005100 0.000001519 0.000004043 12 1 -0.000004653 -0.000001341 0.000003224 13 1 -0.000000632 0.000001246 -0.000006536 14 1 -0.000005187 -0.000001341 0.000002266 15 1 -0.000003943 -0.000003978 0.000001572 16 1 -0.000000761 0.000001519 -0.000006464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010195 RMS 0.000004041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008646 RMS 0.000002971 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.57599 -0.57599 -0.11797 0.11797 0.11797 D34 D38 D18 D5 D33 1 -0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 11. 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 4.16994 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 -0.00003 -0.00003 2.06192 R7 4.16994 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 -0.00003 -0.00003 2.06192 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 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 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 0.00001 0.00001 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 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 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 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00004 0.00004 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 0.00009 0.00009 -0.59399 D6 2.92345 0.00000 0.00000 0.00002 0.00002 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 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 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 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -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 0.00004 0.00004 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92345 0.00000 0.00000 0.00002 0.00002 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 -0.00004 -0.00004 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 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 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.665305D-09 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) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -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) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -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) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4955 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1904 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0381 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0381 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2061 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8913 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1904 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0381 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2704 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\15-Feb-201 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\C,-0.0218759246,0.0286437152,-0.00349458 63\C,-0.014748079,0.0348064078,1.3897060679\C,1.1670384681,0.028643715 1,2.1275674546\C,2.0831072233,-1.9127124681,1.6164948969\C,1.171277992 9,-2.4786501806,0.7280249718\C,0.8941928306,-1.9127124681,-0.514567144 \H,-0.9673962376,-0.0210596916,-0.5374103065\H,-0.9181539545,-0.312200 6185,1.8937140353\H,0.4227070923,-3.15378742,1.1456508788\H,1.69190725 3,-1.4059505831,-1.0513079231\H,0.135602224,-2.3585620586,-1.152770498 3\H,0.7678355039,0.5523657482,-0.5357705143\H,1.1247225193,-0.02105969 16,3.2125946519\H,2.0347792635,0.5523657482,1.7351547689\H,2.958851012 6,-1.4059505831,1.2196173602\H,2.2277209809,-2.3585620586,2.5972344601 \\Version=EM64L-G09RevB.01\State=1-A1\HF=-234.5430931\RMSD=7.941e-10\R MSF=4.041e-06\ZeroPoint=0.1407512\Thermal=0.1470855\Dipole=0.0185343,0 .0114679,-0.0103403\DipoleDeriv=0.0866838,0.1176196,0.0192523,-0.06164 74,0.1148232,0.0406921,0.0171941,-0.0226991,0.0428597,0.0519524,0.0644 293,-0.0588649,0.2705512,-0.3975242,-0.1509399,-0.0588649,-0.0359449,- 0.0207191,0.0386605,0.0810968,-0.0124494,-0.0670076,0.1148232,0.031084 2,-0.0103912,-0.0881642,0.090883,0.077079,-0.0975575,-0.0252656,0.0567 504,0.058619,-0.0562222,-0.0508884,0.0519068,0.1086687,-0.0713061,0.36 3025,0.0099007,0.1569031,-0.2359014,-0.0875359,0.0099007,-0.2025308,-0 .0590833,0.1339914,-0.0954129,-0.0157579,0.0776506,0.058619,-0.0187597 ,0.0098649,0.055751,0.0517563,-0.0769479,0.0089849,-0.0870218,0.033989 4,0.0400971,0.0468389,-0.0547063,0.0210772,0.011146,-0.0893209,-0.0315 884,0.0646256,-0.1032794,0.1113136,0.0576193,0.0646256,0.0176231,-0.00 95376,-0.0170172,-0.1575247,0.0242875,-0.0858338,0.0165054,0.0478864,0 .0242875,0.0878827,0.0129669,-0.0370991,-0.0526779,0.0709393,-0.075944 3,0.0156432,0.0188188,0.0209515,0.0033968,-0.0202881,0.0010145,-0.0394 587,-0.0413842,-0.0699961,0.0129906,-0.0840399,-0.0526825,-0.0483609,- 0.03971,-0.0552042,-0.0659976,0.0448659,-0.0218902,0.0106301,0.0653234 ,0.0156875,0.0433892,0.0028301,0.0501886,-0.013216,0.0237716,-0.022003 7,0.0400971,-0.0535257,-0.0085438,-0.0187167,-0.1159905,-0.040247,-0.0 715877,0.0249202,-0.0670844,0.0106301,-0.0156846,0.0540986,0.0333693,- 0.0121271,-0.0659984,-0.0305602,0.0031127,-0.0559044,0.0156432,0.05473 93,0.0531005,0.0430415,0.0086112,0.0135707,0.0204261,-0.044932,0.03474 66,0.0129906,0.1037055,-0.0336336,0.0589792,-0.0522661\Polar=64.375922 7,-6.4122857,68.8342288,9.2548069,3.5773988,75.8014079\PG=C02V [SGV(C2 H2),X(C4H8)]\NImag=1\\0.59561687,0.16073689,0.15180957,0.05580798,-0.1 2997128,0.66528315,-0.11170507,-0.00126623,0.02916864,0.66191247,-0.01 960347,-0.04743881,0.01939320,0.10413159,0.19993624,-0.02084985,0.0533 6914,-0.35777582,0.01491308,-0.05809477,0.68032335,0.01559043,-0.02950 957,-0.05353020,-0.29360296,-0.02679943,-0.08311202,0.59617353,-0.0065 3882,0.02370994,0.03064255,-0.04607905,-0.04743881,-0.02695532,0.19502 685,0.15180957,-0.02948783,-0.01053124,-0.03565436,-0.13313051,0.00649 486,-0.17587793,0.05615159,-0.06850845,0.66472649,0.00319170,-0.005452 31,-0.00333685,-0.00580093,0.00662249,-0.00224620,-0.00967377,-0.00702 024,-0.00140583,0.54322109,0.01540689,-0.03145830,-0.04080609,0.041537 64,-0.01453707,0.05504972,-0.06494067,0.05465786,-0.00008117,0.2270439 2,0.25392237,0.00652327,-0.02306794,-0.02718172,0.02169327,-0.00390780 ,0.02832829,-0.03250711,0.03351577,-0.01785883,0.11498120,-0.14843766, 0.61556613,-0.01622251,0.03259907,0.02370608,-0.01528605,0.01484798,-0 .02850471,0.02348779,-0.02130821,0.00404217,-0.22291010,-0.08073515,-0 .11913677,0.50321969,0.00609674,-0.01640323,-0.00596654,0.00433129,-0. 01377245,-0.00241642,0.00827956,-0.01640323,-0.00205397,-0.11189781,-0 .11114197,-0.05926578,0.22318969,0.40802211,-0.02046992,0.04516332,0.0 4061603,-0.02850471,-0.00828365,-0.05047643,0.04821817,-0.05146246,0.0 0090574,-0.12401648,-0.00451593,-0.18286763,0.10344740,-0.12451699,0.6 3093026,-0.00044261,-0.03220739,-0.02680895,0.01021982,0.00680385,0.03 158244,-0.02022590,0.01676555,-0.00793178,-0.00686462,-0.01237074,-0.0 4211213,-0.08523390,-0.00834408,-0.03415297,0.49282049,-0.03404183,0.0 5465786,0.05530327,-0.02502586,-0.01453707,-0.06426161,0.04281621,-0.0 3145830,0.00832356,0.01001582,0.05315411,0.02072023,-0.03856435,-0.111 14197,0.07107284,0.24556923,0.25392237,0.00429232,-0.01163078,-0.02709 000,0.00764297,-0.00358273,0.01230755,-0.01779190,0.01675631,-0.003764 12,-0.01585066,-0.01940642,-0.04264349,-0.03903268,0.12634844,-0.32054 383,0.08387026,-0.11523208,0.66596673,-0.27477486,-0.02186921,-0.12478 614,0.00449371,-0.00028427,0.00433050,0.00115404,-0.00101298,-0.000243 18,-0.00000675,-0.00010114,-0.00013296,0.00005840,-0.00001035,0.000142 79,-0.00207799,-0.00009788,-0.00042262,0.28501618,-0.01651769,-0.03091 351,0.00541774,-0.00405579,0.00067770,-0.00518222,0.00218342,0.0031302 7,0.00077187,0.00004526,0.00250932,0.00249792,-0.00084527,0.00039527,- 0.00321628,0.00844438,-0.00490453,0.00434188,0.02045935,0.03195128,-0. 11777615,-0.00266279,-0.12094119,-0.03125989,-0.00040092,-0.01070625,0 .00220604,0.00059297,-0.00581229,0.00038985,-0.00007358,0.00028071,-0. 00009861,0.00019449,-0.00017498,0.00174794,-0.00072339,0.00018189,0.13 185081,0.00422619,0.12707625,0.00196614,-0.00010588,-0.00083887,-0.238 13056,-0.07222147,0.10029202,-0.02169708,-0.01177362,0.01344896,0.0003 3987,-0.00016871,-0.00033174,-0.00001138,-0.00037902,-0.00019791,0.000 60280,-0.00052836,0.00022959,0.00081228,0.00153319,0.00043375,0.256245 77,-0.00029009,0.00263999,-0.00126047,-0.08009606,-0.06969254,0.044685 40,0.00092021,0.00263999,0.00090892,-0.00068663,0.00046493,0.00074977, -0.00112129,0.00074847,0.00062557,-0.00099867,0.00046493,0.00019046,0. 00117131,-0.00399949,-0.00087873,0.08322140,0.05776523,0.02805562,0.01 377066,-0.01391321,0.10029202,0.04029219,-0.11431544,-0.01544554,-0.00 714312,0.00975000,0.00006729,0.00051677,0.00053975,-0.00019791,0.00021 145,-0.00025571,-0.00016944,-0.00012788,0.00027682,-0.00029303,-0.0005 2585,0.00118642,-0.10864386,-0.04642902,0.12211992,-0.00019741,-0.0003 9072,0.00024817,-0.00026545,-0.00093068,-0.00005617,0.00014914,-0.0005 5112,0.00020254,-0.01387097,-0.01276679,0.00987628,-0.17937448,-0.1241 7738,0.06751215,0.00673601,0.00394688,-0.00429346,0.00000811,-0.000017 04,0.00003918,0.00005096,0.00062656,0.00003495,0.18462781,0.00025297,0 .00111462,0.00039891,-0.00018840,0.00108163,0.00010511,-0.00020658,0.0 0111462,-0.00042479,-0.01077508,-0.00561825,0.00575211,-0.11630279,-0. 14673644,0.06488505,-0.01055445,-0.00561825,0.00614758,0.00005992,-0.0 0017322,-0.00004850,0.00038238,-0.00072549,-0.00021333,0.13695224,0.15 167426,-0.00001138,0.00040648,0.00042734,-0.00005617,0.00051922,-0.000 33479,0.00046209,0.00011897,0.00008079,-0.01701360,-0.01251885,0.01018 213,0.06751215,0.06927826,-0.09602763,0.02259641,0.01743946,-0.0104248 5,-0.00004652,0.00000081,-0.00005344,0.00003495,-0.00034955,0.00009411 ,-0.06868837,-0.07640533,0.09982885,-0.00580896,0.00272387,0.00506565, -0.00048661,-0.00002067,-0.00296843,0.00197203,-0.00117341,0.00077115, 0.00030535,0.00374341,0.00138525,0.00595379,0.00420253,-0.00755978,-0. 20450997,-0.11640205,0.10045131,0.00004165,0.00033981,0.00008484,-0.00 006333,0.00007906,-0.00022676,0.00237329,-0.00111323,-0.00292186,0.211 24252,0.01024856,-0.00914405,-0.00988651,0.00268135,0.00045304,0.00599 975,-0.00466857,0.00254300,-0.00126668,0.00080214,-0.00697443,-0.00531 142,-0.00748267,-0.00749352,0.01556689,-0.10947298,-0.08928843,0.06179 115,0.00041664,-0.00052250,-0.00003005,0.00001267,0.00039507,0.0001466 1,-0.00206487,0.00386879,0.00498178,0.11488542,0.11050130,0.00411409,- 0.00221813,-0.00381432,0.00084749,0.00000576,0.00239917,-0.00158263,0. 00112561,-0.00052989,0.00096251,-0.00199295,0.00025904,0.02501692,0.01 324587,-0.00713029,0.09459259,0.07323381,-0.12397506,-0.00004253,-0.00 029071,0.00007729,-0.00002250,-0.00003665,0.00013940,-0.00242200,0.003 16804,-0.00347802,-0.10589987,-0.07707468,0.12376762,0.00116803,0.0046 3748,0.00514713,-0.00059896,0.00032110,-0.00228901,0.00169259,-0.00161 486,0.00090501,0.00295026,0.00136620,-0.00081079,-0.00435988,-0.003305 84,-0.00393769,-0.18752050,-0.09518848,-0.11628014,0.00059051,-0.00058 049,-0.00001264,-0.00007801,0.00006960,0.00000358,-0.00062634,0.002682 69,0.00096976,-0.01238204,-0.00780584,-0.01372212,0.19814923,-0.002898 85,-0.00547923,-0.00497112,0.00050892,-0.00022470,0.00195896,-0.001464 11,0.00128400,-0.00086886,-0.00245100,-0.00015743,0.00243660,0.0136456 6,0.00933023,0.01293205,-0.10126874,-0.08779636,-0.06848776,0.00040165 ,0.00066256,0.00003872,0.00011286,-0.00008220,-0.00007601,0.00213130,- 0.00200898,-0.00183476,-0.00816119,-0.00453734,-0.00856240,0.09885892, 0.08978816,-0.00084457,-0.00170893,-0.00248943,0.00041041,-0.00029194, 0.00110234,-0.00074653,0.00117003,-0.00019331,-0.00090185,0.00372825,- 0.00432082,-0.01841268,-0.01547362,-0.01050519,-0.12052193,-0.05910099 ,-0.15131270,0.00019992,0.00013619,0.00056340,0.00004589,0.00003371,-0 .00005833,0.00096281,-0.00114222,0.00063453,0.01120879,0.00684557,0.01 119560,0.13006485,0.06697584,0.15610632,-0.20462888,-0.10869744,0.0920 5185,0.00297170,0.00040970,0.00519927,-0.00213504,0.00355792,-0.001189 32,-0.00073438,-0.00227198,-0.00146351,0.00197144,-0.00003902,0.002804 63,-0.00184856,0.00807096,-0.00111019,-0.01552541,-0.01227866,0.013980 16,0.00190496,-0.00221890,-0.00024095,0.00021670,-0.00020341,-0.000156 00,0.00129019,0.00183250,-0.00043467,0.00006432,0.00033427,0.00019307, 0.21589825,-0.11469596,-0.09401351,0.08264600,-0.00198828,0.00229340,- 0.01101195,0.00571778,-0.00603862,0.00028755,0.00134740,0.00427671,0.0 0331258,-0.00285360,0.00118237,-0.00605289,0.00026670,-0.01710854,0.00 408793,0.00052709,0.00064639,0.00003994,-0.00122428,0.00653387,-0.0006 1492,-0.00019215,0.00017005,-0.00022017,0.00038170,-0.00022281,0.00014 528,0.00036772,-0.00050892,-0.00025895,0.11169846,0.10309968,0.0943758 2,0.06953540,-0.11913107,0.02611885,0.01655240,-0.01393512,0.00220169, -0.00163029,0.00176362,0.00041842,0.00069763,0.00044280,-0.00058371,0. 00014286,-0.00078821,0.00090333,-0.00307934,0.00018977,-0.01108258,-0. 00814262,0.00915524,-0.00090408,0.00112178,-0.00567477,-0.00015087,0.0 0006190,0.00008438,-0.00008823,-0.00139829,0.00100107,-0.00009844,-0.0 0019595,0.00004104,-0.10965952,-0.07283366,0.12651352,-0.00476761,-0.0 0103666,-0.00144924,0.00552398,0.00019184,-0.03062393,-0.05496667,-0.0 0922120,0.01790552,-0.00103398,0.00056415,0.00239237,-0.00013034,-0.00 017094,-0.00021511,0.00008658,0.00000949,0.00044746,-0.00000562,0.0001 9098,-0.00153155,0.00102030,0.00136299,0.00056215,-0.00003317,0.000072 75,0.00001369,0.00001243,-0.00004203,-0.00007755,-0.00001740,0.0001089 0,0.00000102,-0.00006099,0.00015412,-0.00015108,0.05278606,0.00049005, 0.00313027,-0.00226339,0.00227940,0.00067770,0.00617326,-0.01328630,-0 .03091351,0.01120983,0.00074084,-0.00490453,-0.00946629,0.00229288,0.0 0039527,0.00240866,-0.00210181,0.00250932,-0.00135057,0.00010136,0.000 77526,-0.00016186,0.00125280,-0.00399949,-0.00102844,-0.00000964,-0.00 017322,0.00001407,0.00021941,-0.00030888,-0.00014055,0.00018777,-0.000 22945,-0.00009244,0.00019851,0.00030353,-0.00068411,0.00715029,0.03195 128,-0.00389846,0.00055052,0.00010935,0.00496646,0.00045249,-0.0117365 2,0.01089553,0.02000806,-0.34074939,0.00022182,0.00046326,-0.00086211, 0.00002628,-0.00009335,0.00001376,-0.00007535,0.00012471,0.00018738,0. 00016612,-0.00000123,-0.00084847,-0.00016463,-0.00053515,0.00097841,-0 .00007201,-0.00002552,-0.00001215,-0.00002821,0.00002043,0.00005633,0. 00001095,-0.00004230,0.00000706,0.00020280,-0.00012199,0.00023373,-0.0 1149858,-0.01962955,0.35930637,0.00023548,0.00325612,0.00366495,-0.023 26868,-0.01386990,0.00992137,-0.22604698,-0.11626515,0.08115500,-0.000 28015,0.00685971,0.00187147,-0.00101950,-0.00014206,-0.00242994,0.0005 8514,-0.00178703,0.00123292,0.00012930,0.00068640,-0.00003362,-0.00307 173,-0.00212007,-0.00397606,0.00025805,-0.00015952,-0.00012535,-0.0000 5984,0.00030682,0.00003904,-0.00004621,0.00007884,0.00004043,0.0010114 9,-0.00046636,-0.00120022,0.00105071,0.00047936,-0.00085059,0.24920320 ,0.00275865,-0.00603862,-0.00501653,0.00832614,0.00229340,0.00747607,- 0.13057229,-0.09401351,0.05418857,-0.00333849,-0.01710854,-0.00237418, 0.00365176,0.00118237,0.00560760,-0.00211107,0.00427671,-0.00288653,0. 00018476,0.00030353,-0.00006707,-0.00011981,0.00653387,0.00136478,0.00 008642,0.00017005,0.00027915,0.00039364,-0.00087437,-0.00051599,0.0003 3014,-0.00014314,-0.00016498,-0.00097120,0.00040390,-0.00005145,0.0002 4287,0.00064639,-0.00046951,0.12064810,0.10309968,0.00027394,-0.002171 25,-0.00060690,-0.01099821,-0.00904299,0.01230526,0.07883103,0.0559706 9,-0.09771297,-0.00014205,-0.00525044,-0.00137865,0.00095840,-0.000041 83,0.00220272,-0.00064901,0.00156688,-0.00087671,0.00032026,0.00019042 ,0.00004345,-0.00331293,0.00129892,-0.00069808,-0.00013048,0.00014058, 0.00004303,0.00005818,-0.00045571,-0.00032196,0.00007852,0.00001419,-0 .00005078,-0.00013547,0.00085345,0.00018700,0.02421215,0.01472541,-0.0 0742088,-0.08910127,-0.05679192,0.09320857,0.00052310,-0.00157418,-0.0 0247702,0.00255097,-0.00001576,0.00272250,-0.00846769,0.00331824,0.002 47293,-0.23337288,-0.12345922,0.07677629,-0.01132315,-0.00906401,0.014 35233,-0.00077755,0.00366215,0.00029406,0.00009148,0.00023485,-0.00002 875,0.00019488,0.00007271,0.00013689,0.00052489,-0.00328055,-0.0035629 7,-0.00008700,0.00018398,-0.00078013,0.00068955,-0.00015707,-0.0002904 5,-0.00029310,0.00064585,-0.00010494,0.00004855,0.00042587,-0.00003827 ,0.00131455,0.00007687,-0.00041963,0.24256950,-0.00137436,0.00254300,0 .00463801,-0.00369702,0.00045304,-0.00543311,0.01379601,-0.00914405,-0 .00352790,-0.11008263,-0.08928843,0.06069839,-0.01717686,-0.00749352,- 0.00180940,0.00494104,-0.00697443,0.00210732,-0.00003946,-0.00030888,0 .00002504,-0.00011810,0.00039507,-0.00008779,-0.00532379,0.00386879,-0 .00085966,0.00002673,0.00184429,-0.00019971,0.00009701,-0.00023915,-0. 00013624,0.00054894,-0.00087437,-0.00002172,0.00024442,-0.00052250,-0. 00033875,0.00215240,-0.00022281,-0.00082487,0.12593095,0.11050130,-0.0 0012324,0.00040726,0.00091904,-0.00109341,0.00001456,-0.00063841,0.003 42449,-0.00115275,-0.00115560,0.08263502,0.06058422,-0.09511215,-0.018 22437,-0.01053366,0.01014665,0.00071681,-0.00213859,0.00134194,0.00002 059,-0.00011288,-0.00002273,-0.00006738,-0.00004802,-0.00011881,-0.004 06283,-0.00071676,-0.00162962,0.00067012,0.00008215,-0.00015490,0.0002 9601,0.00004999,0.00002588,-0.00008580,-0.00006394,-0.00008870,0.00008 910,-0.00013646,0.00007039,-0.00007319,-0.00040112,0.00097670,-0.08656 258,-0.05727619,0.09244064,0.00025618,-0.00184385,-0.00163319,0.001472 62,0.00041708,0.00168914,-0.00340343,0.00389010,-0.00366642,-0.0554597 5,0.00029248,-0.03900439,0.00118018,0.01143070,-0.01499295,-0.00154923 ,-0.00245490,-0.00367926,-0.00000505,0.00017729,0.00000865,-0.00008587 ,0.00000787,0.00004104,-0.00057714,0.00238107,0.00099318,0.00020650,0. 00016689,-0.00058862,0.00032484,0.00021961,-0.00140919,-0.00010269,0.0 0031379,0.00000557,0.00048718,-0.00042080,0.00013613,0.00000517,0.0004 1350,0.00015656,0.00581389,-0.00992529,0.02244065,0.05143660,-0.000029 69,0.00128400,0.00170225,-0.00139964,-0.00022470,-0.00146203,0.0027074 7,-0.00547923,0.00507789,0.00508632,-0.08779636,0.12214770,-0.00383685 ,0.00933023,-0.01840437,-0.00336082,-0.00015743,0.00080580,0.00009319, -0.00022945,-0.00007045,0.00012396,-0.00008220,-0.00005611,0.00268077, -0.00200898,-0.00084988,-0.00012504,-0.00023915,0.00010740,-0.00042312 ,0.00034194,-0.00051926,0.00002933,-0.00014314,-0.00007455,0.00017802, 0.00066256,-0.00036212,0.00034232,-0.00050892,-0.00018152,0.00299932,- 0.00453734,0.01144219,-0.00506556,0.08978816,0.00001835,0.00075958,0.0 0124311,-0.00101028,-0.00011989,-0.00096924,0.00232529,-0.00304858,0.0 0208204,-0.03476260,0.11204324,-0.28337345,-0.00051796,0.01094079,-0.0 1604526,-0.00358821,-0.00312086,0.00017867,0.00001858,-0.00011123,-0.0 0000530,-0.00000127,-0.00007693,-0.00005047,0.00100013,-0.00168284,0.0 0058533,-0.00000216,-0.00001099,0.00050893,-0.00032497,0.00063280,-0.0 0074561,0.00004365,-0.00019427,0.00000570,-0.00007643,0.00042243,0.000 66674,-0.00013496,-0.00017689,0.00010020,-0.00249027,0.00304658,-0.007 00033,0.03950310,-0.11930293,0.30281895\\0.00000062,-0.00000471,0.0000 0099,0.00000890,-0.00000305,-0.00000496,-0.00000052,-0.00000471,-0.000 00105,-0.00000398,0.00000263,0.00000088,0.00000265,0.00001019,-0.00000 148,-0.00000284,0.00000263,0.00000292,-0.00000523,-0.00000125,-0.00000 397,-0.00000718,-0.00000269,0.00000400,-0.00000590,-0.00000540,0.00000 329,0.00000341,0.00000398,-0.00000253,-0.00000510,-0.00000152,-0.00000 404,0.00000465,0.00000134,-0.00000322,0.00000063,-0.00000125,0.0000065 4,0.00000519,0.00000134,-0.00000227,0.00000394,0.00000398,-0.00000157, 0.00000076,-0.00000152,0.00000646\\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 2 minutes 11.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 20:42:33 2011.