Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2015 ****************************************** %chk=D:\Physical Computational\Chair TS\chair ts opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ chair ts opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.01017 1.20614 H 0.52253 1.2076 2.12579 H -1.06505 1.13074 1.27779 C 0.62766 1.29542 0. H 1.69633 1.41951 0. C 0. 1.01017 -1.20614 H 0.52253 1.2076 -2.12579 H -1.06505 1.13074 -1.27779 C 0. -1.01017 1.20614 H -0.52253 -1.2076 2.12579 H 1.06505 -1.13074 1.27779 C -0.62766 -1.29542 0. H -1.69633 -1.41951 0. C 0. -1.01017 -1.20614 H -0.52253 -1.2076 -2.12579 H 1.06505 -1.13074 -1.27779 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8204 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0093 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5731 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8671 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4441 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8483 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1936 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4954 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1936 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0093 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8671 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8483 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8204 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5731 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4441 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5731 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4441 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8483 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8204 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0093 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8671 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1936 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4954 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1936 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8483 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5731 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4441 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0093 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8671 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8204 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0936 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.78 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.5051 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8086 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2184 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4679 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2098 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5464 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8868 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5464 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.3026 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3571 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8868 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3571 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9833 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.78 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8086 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4679 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0936 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5051 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2184 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9833 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8868 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.3571 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8868 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2098 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5464 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.3571 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5464 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.3026 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2184 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4679 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0936 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.78 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.5051 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8086 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4679 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.78 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8086 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2184 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0936 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.5051 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 1.010170 1.206144 2 1 0 0.522533 1.207604 2.125786 3 1 0 -1.065051 1.130737 1.277794 4 6 0 0.627655 1.295418 0.000000 5 1 0 1.696325 1.419513 0.000000 6 6 0 0.000000 1.010170 -1.206144 7 1 0 0.522533 1.207604 -2.125786 8 1 0 -1.065051 1.130737 -1.277794 9 6 0 0.000000 -1.010170 1.206144 10 1 0 -0.522533 -1.207604 2.125786 11 1 0 1.065051 -1.130737 1.277794 12 6 0 -0.627655 -1.295418 0.000000 13 1 0 -1.696325 -1.419513 0.000000 14 6 0 0.000000 -1.010170 -1.206144 15 1 0 -0.522533 -1.207604 -2.125786 16 1 0 1.065051 -1.130737 -1.277794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074246 1.801505 0.000000 4 C 1.389281 2.130194 2.127236 0.000000 5 H 2.121288 2.437552 3.056362 1.075851 0.000000 6 C 2.412288 3.378428 2.705331 1.389281 2.121288 7 H 3.378428 4.251572 3.756420 2.130194 2.437552 8 H 2.705331 3.756420 2.555588 2.127236 3.056362 9 C 2.020340 2.457093 2.392269 2.676653 3.199322 10 H 2.457093 2.631614 2.545831 3.479514 4.042776 11 H 2.392269 2.545831 3.106702 2.776743 2.921479 12 C 2.676653 3.479514 2.776743 2.878929 3.573756 13 H 3.199322 4.042776 2.921479 3.573756 4.423815 14 C 3.146571 4.036498 3.447864 2.676653 3.199322 15 H 4.036498 5.000126 4.164916 3.479514 4.042776 16 H 3.447864 4.164916 4.022764 2.776743 2.921479 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074246 1.801505 0.000000 9 C 3.146571 4.036498 3.447864 0.000000 10 H 4.036498 5.000126 4.164916 1.075994 0.000000 11 H 3.447864 4.164916 4.022764 1.074246 1.801505 12 C 2.676653 3.479514 2.776743 1.389281 2.130194 13 H 3.199322 4.042776 2.921479 2.121288 2.437552 14 C 2.020340 2.457093 2.392269 2.412288 3.378428 15 H 2.457093 2.631614 2.545831 3.378428 4.251572 16 H 2.392269 2.545831 3.106702 2.705331 3.756420 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056362 1.075851 0.000000 14 C 2.705331 1.389281 2.121288 0.000000 15 H 3.756420 2.130194 2.437552 1.075994 0.000000 16 H 2.555588 2.127236 3.056362 1.074246 1.801505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010170 1.206144 2 1 0 0.522533 1.207604 2.125786 3 1 0 -1.065051 1.130737 1.277794 4 6 0 0.627655 1.295418 0.000000 5 1 0 1.696325 1.419513 0.000000 6 6 0 0.000000 1.010170 -1.206144 7 1 0 0.522533 1.207604 -2.125786 8 1 0 -1.065051 1.130737 -1.277794 9 6 0 0.000000 -1.010170 1.206144 10 1 0 -0.522533 -1.207604 2.125786 11 1 0 1.065051 -1.130737 1.277794 12 6 0 -0.627655 -1.295418 0.000000 13 1 0 -1.696325 -1.419513 0.000000 14 6 0 0.000000 -1.010170 -1.206144 15 1 0 -0.522533 -1.207604 -2.125786 16 1 0 1.065051 -1.130737 -1.277794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908107 4.0340269 2.4718686 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7641133737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554437026 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.92D-02 1.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 5.15D-03 2.28D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 2.24D-04 2.64D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 6.83D-06 5.06D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 9.10D-08 3.77D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 3.73D-10 3.16D-06. 12 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 9.70D-13 1.95D-07. 1 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.66D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 103 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75411 -0.69867 -0.63357 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47459 -0.45425 -0.43561 Alpha occ. eigenvalues -- -0.40534 -0.37428 -0.36277 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33796 -0.25146 -0.19861 Alpha virt. eigenvalues -- 0.00314 0.05044 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15284 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20558 0.22947 0.31505 0.32008 Alpha virt. eigenvalues -- 0.36209 0.36529 0.50413 0.50715 0.51347 Alpha virt. eigenvalues -- 0.52547 0.57458 0.57528 0.60769 0.63211 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67287 0.73337 0.75327 Alpha virt. eigenvalues -- 0.80036 0.81748 0.82562 0.85337 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96039 0.97171 0.99105 1.07666 1.17180 Alpha virt. eigenvalues -- 1.18924 1.22753 1.23596 1.37998 1.39786 Alpha virt. eigenvalues -- 1.41917 1.54301 1.56241 1.56332 1.73333 Alpha virt. eigenvalues -- 1.74439 1.74769 1.79716 1.81811 1.90159 Alpha virt. eigenvalues -- 1.99387 2.02592 2.04836 2.07418 2.08753 Alpha virt. eigenvalues -- 2.10252 2.24503 2.27067 2.27314 2.27771 Alpha virt. eigenvalues -- 2.30199 2.31002 2.33054 2.50886 2.54259 Alpha virt. eigenvalues -- 2.60303 2.60510 2.77897 2.81349 2.86790 Alpha virt. eigenvalues -- 2.89749 4.17403 4.27039 4.28243 4.41858 Alpha virt. eigenvalues -- 4.42270 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088397 0.362201 0.377051 0.566651 -0.054904 -0.046230 2 H 0.362201 0.574593 -0.042430 -0.028269 -0.007552 0.005824 3 H 0.377051 -0.042430 0.571779 -0.033464 0.005998 -0.009276 4 C 0.566651 -0.028269 -0.033464 4.786254 0.379939 0.566651 5 H -0.054904 -0.007552 0.005998 0.379939 0.617842 -0.054904 6 C -0.046230 0.005824 -0.009276 0.566651 -0.054904 5.088397 7 H 0.005824 -0.000231 -0.000096 -0.028269 -0.007552 0.362201 8 H -0.009276 -0.000096 0.005326 -0.033464 0.005998 0.377051 9 C 0.137360 -0.008704 -0.020634 -0.038338 -0.001125 -0.023393 10 H -0.008704 -0.000774 -0.002027 0.001938 -0.000045 0.000595 11 H -0.020634 -0.002027 0.002260 -0.006980 0.001552 -0.000206 12 C -0.038338 0.001938 -0.006980 -0.052444 -0.000374 -0.038338 13 H -0.001125 -0.000045 0.001552 -0.000374 0.000027 -0.001125 14 C -0.023393 0.000595 -0.000206 -0.038338 -0.001125 0.137360 15 H 0.000595 -0.000002 -0.000044 0.001938 -0.000045 -0.008704 16 H -0.000206 -0.000044 0.000080 -0.006980 0.001552 -0.020634 7 8 9 10 11 12 1 C 0.005824 -0.009276 0.137360 -0.008704 -0.020634 -0.038338 2 H -0.000231 -0.000096 -0.008704 -0.000774 -0.002027 0.001938 3 H -0.000096 0.005326 -0.020634 -0.002027 0.002260 -0.006980 4 C -0.028269 -0.033464 -0.038338 0.001938 -0.006980 -0.052444 5 H -0.007552 0.005998 -0.001125 -0.000045 0.001552 -0.000374 6 C 0.362201 0.377051 -0.023393 0.000595 -0.000206 -0.038338 7 H 0.574593 -0.042430 0.000595 -0.000002 -0.000044 0.001938 8 H -0.042430 0.571779 -0.000206 -0.000044 0.000080 -0.006980 9 C 0.000595 -0.000206 5.088397 0.362201 0.377051 0.566651 10 H -0.000002 -0.000044 0.362201 0.574593 -0.042430 -0.028269 11 H -0.000044 0.000080 0.377051 -0.042430 0.571779 -0.033464 12 C 0.001938 -0.006980 0.566651 -0.028269 -0.033464 4.786254 13 H -0.000045 0.001552 -0.054904 -0.007552 0.005998 0.379939 14 C -0.008704 -0.020634 -0.046230 0.005824 -0.009276 0.566651 15 H -0.000774 -0.002027 0.005824 -0.000231 -0.000096 -0.028269 16 H -0.002027 0.002260 -0.009276 -0.000096 0.005326 -0.033464 13 14 15 16 1 C -0.001125 -0.023393 0.000595 -0.000206 2 H -0.000045 0.000595 -0.000002 -0.000044 3 H 0.001552 -0.000206 -0.000044 0.000080 4 C -0.000374 -0.038338 0.001938 -0.006980 5 H 0.000027 -0.001125 -0.000045 0.001552 6 C -0.001125 0.137360 -0.008704 -0.020634 7 H -0.000045 -0.008704 -0.000774 -0.002027 8 H 0.001552 -0.020634 -0.002027 0.002260 9 C -0.054904 -0.046230 0.005824 -0.009276 10 H -0.007552 0.005824 -0.000231 -0.000096 11 H 0.005998 -0.009276 -0.000096 0.005326 12 C 0.379939 0.566651 -0.028269 -0.033464 13 H 0.617842 -0.054904 -0.007552 0.005998 14 C -0.054904 5.088397 0.362201 0.377051 15 H -0.007552 0.362201 0.574593 -0.042430 16 H 0.005998 0.377051 -0.042430 0.571779 Mulliken charges: 1 1 C -0.335269 2 H 0.145023 3 H 0.151111 4 C -0.036451 5 H 0.114719 6 C -0.335269 7 H 0.145023 8 H 0.151111 9 C -0.335269 10 H 0.145023 11 H 0.151111 12 C -0.036451 13 H 0.114719 14 C -0.335269 15 H 0.145023 16 H 0.151111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039134 4 C 0.078268 6 C -0.039134 9 C -0.039134 12 C 0.078268 14 C -0.039134 APT charges: 1 1 C -0.870151 2 H 0.496911 3 H 0.367159 4 C -0.409438 5 H 0.421600 6 C -0.870151 7 H 0.496911 8 H 0.367159 9 C -0.870151 10 H 0.496911 11 H 0.367159 12 C -0.409438 13 H 0.421600 14 C -0.870151 15 H 0.496911 16 H 0.367159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006081 4 C 0.012162 6 C -0.006081 9 C -0.006081 12 C 0.012162 14 C -0.006081 Electronic spatial extent (au): = 567.5572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6906 YY= -42.6478 ZZ= -35.4643 XY= -0.0059 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2436 YY= -4.7136 ZZ= 2.4700 XY= -0.0059 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4310 YYYY= -373.9159 ZZZZ= -312.4018 XXXY= -29.2321 XXXZ= 0.0000 YYYX= -32.9338 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5181 XXZZ= -70.1124 YYZZ= -109.9523 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.2001 N-N= 2.317641133737D+02 E-N=-1.005923673679D+03 KE= 2.325128137443D+02 Symmetry AG KE= 7.508327929687D+01 Symmetry BG KE= 3.963727953231D+01 Symmetry AU KE= 4.169254614113D+01 Symmetry BU KE= 7.609970877398D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.259 21.531 115.271 0.000 0.000 120.956 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 0.002578538 -0.006578567 0.001983921 2 1 0.003599043 0.002937567 0.008029192 3 1 -0.009124363 0.001705840 0.001099168 4 6 -0.001610610 0.009675121 0.000000000 5 1 0.010137047 -0.000003994 0.000000000 6 6 0.002578538 -0.006578567 -0.001983921 7 1 0.003599043 0.002937567 -0.008029192 8 1 -0.009124363 0.001705840 -0.001099168 9 6 -0.002578538 0.006578567 0.001983921 10 1 -0.003599043 -0.002937567 0.008029192 11 1 0.009124363 -0.001705840 0.001099168 12 6 0.001610610 -0.009675121 0.000000000 13 1 -0.010137047 0.000003994 0.000000000 14 6 -0.002578538 0.006578567 -0.001983921 15 1 -0.003599043 -0.002937567 -0.008029192 16 1 0.009124363 -0.001705840 -0.001099168 ------------------------------------------------------------------- Cartesian Forces: Max 0.010137047 RMS 0.005218282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012564859 RMS 0.004209206 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03905 0.00496 0.00811 0.00985 0.01198 Eigenvalues --- 0.01533 0.02504 0.02650 0.03850 0.03974 Eigenvalues --- 0.04175 0.04305 0.05349 0.05422 0.05506 Eigenvalues --- 0.05605 0.05684 0.05856 0.06167 0.06863 Eigenvalues --- 0.06991 0.07276 0.08338 0.10897 0.11927 Eigenvalues --- 0.13777 0.14594 0.15201 0.37523 0.37933 Eigenvalues --- 0.38053 0.38159 0.38187 0.38300 0.38308 Eigenvalues --- 0.38592 0.38668 0.38732 0.38932 0.45548 Eigenvalues --- 0.49263 0.51979 Eigenvectors required to have negative eigenvalues: R9 R4 D34 D2 D16 1 0.56562 -0.56562 0.11308 0.11308 0.11308 D38 D19 D41 D33 D1 1 0.11308 0.11019 0.11019 0.11019 0.11019 RFO step: Lambda0=0.000000000D+00 Lambda=-4.46323109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01628567 RMS(Int)= 0.00044493 Iteration 2 RMS(Cart)= 0.00032371 RMS(Int)= 0.00026714 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026714 ClnCor: largest displacement from symmetrization is 6.34D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R2 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 R3 2.62536 0.01256 0.00000 0.02814 0.02814 2.65350 R4 3.81789 0.00290 0.00000 -0.04207 -0.04207 3.77582 R5 2.03306 0.01006 0.00000 0.02600 0.02600 2.05906 R6 2.62536 0.01256 0.00000 0.02814 0.02814 2.65350 R7 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R8 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 R9 3.81789 0.00290 0.00000 -0.04207 -0.04207 3.77582 R10 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R11 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 R12 2.62536 0.01256 0.00000 0.02814 0.02814 2.65350 R13 2.03306 0.01006 0.00000 0.02600 0.02600 2.05906 R14 2.62536 0.01256 0.00000 0.02814 0.02814 2.65350 R15 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R16 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 A1 1.98654 -0.00044 0.00000 -0.01509 -0.01561 1.97093 A2 2.07710 0.00004 0.00000 -0.00669 -0.00737 2.06973 A3 1.75533 0.00087 0.00000 0.02420 0.02418 1.77951 A4 2.07462 -0.00029 0.00000 -0.01016 -0.01067 2.06395 A5 1.68327 -0.00025 0.00000 0.01141 0.01153 1.69480 A6 1.77759 0.00058 0.00000 0.02084 0.02084 1.79843 A7 2.06287 -0.00023 0.00000 -0.00611 -0.00647 2.05639 A8 2.10304 0.00015 0.00000 -0.00454 -0.00516 2.09788 A9 2.06287 -0.00023 0.00000 -0.00611 -0.00647 2.05639 A10 2.07710 0.00004 0.00000 -0.00669 -0.00737 2.06973 A11 2.07462 -0.00029 0.00000 -0.01016 -0.01067 2.06395 A12 1.77759 0.00058 0.00000 0.02084 0.02084 1.79843 A13 1.98654 -0.00044 0.00000 -0.01509 -0.01561 1.97093 A14 1.75533 0.00087 0.00000 0.02420 0.02418 1.77951 A15 1.68327 -0.00025 0.00000 0.01141 0.01153 1.69480 A16 1.75533 0.00087 0.00000 0.02420 0.02418 1.77951 A17 1.68327 -0.00025 0.00000 0.01141 0.01153 1.69480 A18 1.77759 0.00058 0.00000 0.02084 0.02084 1.79843 A19 1.98654 -0.00044 0.00000 -0.01509 -0.01561 1.97093 A20 2.07710 0.00004 0.00000 -0.00669 -0.00737 2.06973 A21 2.07462 -0.00029 0.00000 -0.01016 -0.01067 2.06395 A22 2.06287 -0.00023 0.00000 -0.00611 -0.00647 2.05639 A23 2.10304 0.00015 0.00000 -0.00454 -0.00516 2.09788 A24 2.06287 -0.00023 0.00000 -0.00611 -0.00647 2.05639 A25 1.77759 0.00058 0.00000 0.02084 0.02084 1.79843 A26 1.75533 0.00087 0.00000 0.02420 0.02418 1.77951 A27 1.68327 -0.00025 0.00000 0.01141 0.01153 1.69480 A28 2.07710 0.00004 0.00000 -0.00669 -0.00737 2.06973 A29 2.07462 -0.00029 0.00000 -0.01016 -0.01067 2.06395 A30 1.98654 -0.00044 0.00000 -0.01509 -0.01561 1.97093 D1 0.31579 0.00130 0.00000 0.05549 0.05529 0.37108 D2 3.10285 0.00025 0.00000 0.00160 0.00146 3.10431 D3 2.87115 -0.00012 0.00000 -0.00796 -0.00779 2.86337 D4 -0.62498 -0.00116 0.00000 -0.06185 -0.06161 -0.68659 D5 -1.59206 -0.00016 0.00000 0.01504 0.01501 -1.57705 D6 1.19499 -0.00120 0.00000 -0.03885 -0.03881 1.15618 D7 1.03341 -0.00051 0.00000 -0.00657 -0.00678 1.02663 D8 -0.98692 -0.00017 0.00000 0.00092 0.00084 -0.98608 D9 -3.10471 0.00006 0.00000 0.00263 0.00265 -3.10206 D10 -0.98692 -0.00017 0.00000 0.00092 0.00084 -0.98608 D11 -3.00725 0.00017 0.00000 0.00841 0.00846 -2.99879 D12 1.15815 0.00040 0.00000 0.01011 0.01027 1.16842 D13 -3.10471 0.00006 0.00000 0.00263 0.00265 -3.10206 D14 1.15815 0.00040 0.00000 0.01011 0.01027 1.16842 D15 -0.95964 0.00063 0.00000 0.01182 0.01208 -0.94756 D16 -3.10285 -0.00025 0.00000 -0.00160 -0.00146 -3.10431 D17 0.62498 0.00116 0.00000 0.06185 0.06161 0.68659 D18 -1.19499 0.00120 0.00000 0.03885 0.03881 -1.15618 D19 -0.31579 -0.00130 0.00000 -0.05549 -0.05529 -0.37108 D20 -2.87115 0.00012 0.00000 0.00796 0.00779 -2.86337 D21 1.59206 0.00016 0.00000 -0.01504 -0.01501 1.57705 D22 0.95964 -0.00063 0.00000 -0.01182 -0.01208 0.94756 D23 3.10471 -0.00006 0.00000 -0.00263 -0.00265 3.10206 D24 -1.15815 -0.00040 0.00000 -0.01011 -0.01027 -1.16842 D25 3.10471 -0.00006 0.00000 -0.00263 -0.00265 3.10206 D26 -1.03341 0.00051 0.00000 0.00657 0.00678 -1.02663 D27 0.98692 0.00017 0.00000 -0.00092 -0.00084 0.98608 D28 -1.15815 -0.00040 0.00000 -0.01011 -0.01027 -1.16842 D29 0.98692 0.00017 0.00000 -0.00092 -0.00084 0.98608 D30 3.00725 -0.00017 0.00000 -0.00841 -0.00846 2.99879 D31 -1.59206 -0.00016 0.00000 0.01504 0.01501 -1.57705 D32 1.19499 -0.00120 0.00000 -0.03885 -0.03881 1.15618 D33 0.31579 0.00130 0.00000 0.05549 0.05529 0.37108 D34 3.10285 0.00025 0.00000 0.00160 0.00146 3.10431 D35 2.87115 -0.00012 0.00000 -0.00796 -0.00779 2.86337 D36 -0.62498 -0.00116 0.00000 -0.06185 -0.06161 -0.68659 D37 -1.19499 0.00120 0.00000 0.03885 0.03881 -1.15618 D38 -3.10285 -0.00025 0.00000 -0.00160 -0.00146 -3.10431 D39 0.62498 0.00116 0.00000 0.06185 0.06161 0.68659 D40 1.59206 0.00016 0.00000 -0.01504 -0.01501 1.57705 D41 -0.31579 -0.00130 0.00000 -0.05549 -0.05529 -0.37108 D42 -2.87115 0.00012 0.00000 0.00796 0.00779 -2.86337 Item Value Threshold Converged? Maximum Force 0.012565 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036607 0.001800 NO RMS Displacement 0.016153 0.001200 NO Predicted change in Energy=-2.354121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003848 0.999031 1.217270 2 1 0 0.527779 1.222612 2.145158 3 1 0 -1.071892 1.137667 1.294249 4 6 0 0.629194 1.313503 0.000000 5 1 0 1.712561 1.429968 0.000000 6 6 0 0.003848 0.999031 -1.217270 7 1 0 0.527779 1.222612 -2.145158 8 1 0 -1.071892 1.137667 -1.294249 9 6 0 -0.003848 -0.999031 1.217270 10 1 0 -0.527779 -1.222612 2.145158 11 1 0 1.071892 -1.137667 1.294249 12 6 0 -0.629194 -1.313503 0.000000 13 1 0 -1.712561 -1.429968 0.000000 14 6 0 -0.003848 -0.999031 -1.217270 15 1 0 -0.527779 -1.222612 -2.145158 16 1 0 1.071892 -1.137667 -1.294249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 H 1.087365 1.813893 0.000000 4 C 1.404171 2.149476 2.144690 0.000000 5 H 2.141764 2.459351 3.084429 1.089610 0.000000 6 C 2.434539 3.410338 2.735720 1.404171 2.141764 7 H 3.410338 4.290315 3.794164 2.149476 2.459351 8 H 2.735720 3.794164 2.588498 2.144690 3.084429 9 C 1.998076 2.465624 2.390005 2.688921 3.213696 10 H 2.465624 2.663330 2.567299 3.517409 4.081300 11 H 2.390005 2.567299 3.126173 2.807009 2.945893 12 C 2.688921 3.517409 2.807009 2.912851 3.607000 13 H 3.213696 4.081300 2.945893 3.607000 4.462140 14 C 3.149490 4.065002 3.466111 2.688921 3.213696 15 H 4.065002 5.049765 4.206721 3.517409 4.081300 16 H 3.466111 4.206721 4.058729 2.807009 2.945893 6 7 8 9 10 6 C 0.000000 7 H 1.088792 0.000000 8 H 1.087365 1.813893 0.000000 9 C 3.149490 4.065002 3.466111 0.000000 10 H 4.065002 5.049765 4.206721 1.088792 0.000000 11 H 3.466111 4.206721 4.058729 1.087365 1.813893 12 C 2.688921 3.517409 2.807009 1.404171 2.149476 13 H 3.213696 4.081300 2.945893 2.141764 2.459351 14 C 1.998076 2.465624 2.390005 2.434539 3.410338 15 H 2.465624 2.663330 2.567299 3.410338 4.290315 16 H 2.390005 2.567299 3.126173 2.735720 3.794164 11 12 13 14 15 11 H 0.000000 12 C 2.144690 0.000000 13 H 3.084429 1.089610 0.000000 14 C 2.735720 1.404171 2.141764 0.000000 15 H 3.794164 2.149476 2.459351 1.088792 0.000000 16 H 2.588498 2.144690 3.084429 1.087365 1.813893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.999038 1.217270 2 1 0 0.523066 1.224636 2.145158 3 1 0 -1.076266 1.133530 1.294249 4 6 0 0.624130 1.315917 0.000000 5 1 0 1.707041 1.436553 0.000000 6 6 0 0.000000 0.999038 -1.217270 7 1 0 0.523066 1.224636 -2.145158 8 1 0 -1.076266 1.133530 -1.294249 9 6 0 0.000000 -0.999038 1.217270 10 1 0 -0.523066 -1.224636 2.145158 11 1 0 1.076266 -1.133530 1.294249 12 6 0 -0.624130 -1.315917 0.000000 13 1 0 -1.707041 -1.436553 0.000000 14 6 0 0.000000 -0.999038 -1.217270 15 1 0 -0.523066 -1.224636 -2.145158 16 1 0 1.076266 -1.133530 -1.294249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182642 4.0158077 2.4432190 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1799998248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Chair TS\chair ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002030 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556851861 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000386722 -0.001439060 0.000202376 2 1 0.000105607 0.000255670 0.000416186 3 1 -0.000447926 0.000259361 0.000154499 4 6 -0.000411756 0.001579164 0.000000000 5 1 0.000557250 -0.000272682 0.000000000 6 6 0.000386722 -0.001439060 -0.000202376 7 1 0.000105607 0.000255670 -0.000416186 8 1 -0.000447926 0.000259361 -0.000154499 9 6 -0.000386722 0.001439060 0.000202376 10 1 -0.000105607 -0.000255670 0.000416186 11 1 0.000447926 -0.000259361 0.000154499 12 6 0.000411756 -0.001579164 0.000000000 13 1 -0.000557250 0.000272682 0.000000000 14 6 -0.000386722 0.001439060 -0.000202376 15 1 -0.000105607 -0.000255670 -0.000416186 16 1 0.000447926 -0.000259361 -0.000154499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579164 RMS 0.000600486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848094 RMS 0.000266832 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03903 0.00496 0.00860 0.01023 0.01198 Eigenvalues --- 0.01537 0.02504 0.02650 0.03848 0.03972 Eigenvalues --- 0.04173 0.04310 0.05348 0.05428 0.05504 Eigenvalues --- 0.05602 0.05682 0.05855 0.06168 0.06859 Eigenvalues --- 0.06988 0.07274 0.08362 0.10889 0.11908 Eigenvalues --- 0.13765 0.14594 0.15191 0.37520 0.37933 Eigenvalues --- 0.37968 0.38159 0.38187 0.38291 0.38308 Eigenvalues --- 0.38515 0.38592 0.38668 0.38931 0.45544 Eigenvalues --- 0.49263 0.51540 Eigenvectors required to have negative eigenvalues: R9 R4 D34 D2 D16 1 0.56722 -0.56722 0.11112 0.11112 0.11112 D38 D19 D41 D33 D1 1 0.11112 0.10794 0.10794 0.10794 0.10794 RFO step: Lambda0=0.000000000D+00 Lambda=-1.33841897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587359 RMS(Int)= 0.00007207 Iteration 2 RMS(Cart)= 0.00005210 RMS(Int)= 0.00005148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005148 ClnCor: largest displacement from symmetrization is 2.31D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R2 2.05482 0.00049 0.00000 0.00221 0.00221 2.05704 R3 2.65350 0.00085 0.00000 0.00513 0.00513 2.65863 R4 3.77582 -0.00027 0.00000 -0.04671 -0.04671 3.72911 R5 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R6 2.65350 0.00085 0.00000 0.00513 0.00513 2.65863 R7 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R8 2.05482 0.00049 0.00000 0.00221 0.00221 2.05704 R9 3.77582 -0.00027 0.00000 -0.04671 -0.04671 3.72911 R10 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R11 2.05482 0.00049 0.00000 0.00221 0.00221 2.05704 R12 2.65350 0.00085 0.00000 0.00513 0.00513 2.65863 R13 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R14 2.65350 0.00085 0.00000 0.00513 0.00513 2.65863 R15 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R16 2.05482 0.00049 0.00000 0.00221 0.00221 2.05704 A1 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A2 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A3 1.77951 0.00009 0.00000 0.00647 0.00647 1.78598 A4 2.06395 -0.00007 0.00000 -0.00418 -0.00431 2.05964 A5 1.69480 0.00005 0.00000 0.00913 0.00914 1.70394 A6 1.79843 0.00009 0.00000 0.00887 0.00889 1.80732 A7 2.05639 -0.00006 0.00000 -0.00236 -0.00243 2.05396 A8 2.09788 0.00003 0.00000 -0.00412 -0.00426 2.09362 A9 2.05639 -0.00006 0.00000 -0.00236 -0.00243 2.05396 A10 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A11 2.06395 -0.00007 0.00000 -0.00418 -0.00431 2.05964 A12 1.79843 0.00009 0.00000 0.00887 0.00889 1.80732 A13 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A14 1.77951 0.00009 0.00000 0.00647 0.00647 1.78598 A15 1.69480 0.00005 0.00000 0.00913 0.00914 1.70394 A16 1.77951 0.00009 0.00000 0.00647 0.00647 1.78598 A17 1.69480 0.00005 0.00000 0.00913 0.00914 1.70394 A18 1.79843 0.00009 0.00000 0.00887 0.00889 1.80732 A19 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A20 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A21 2.06395 -0.00007 0.00000 -0.00418 -0.00431 2.05964 A22 2.05639 -0.00006 0.00000 -0.00236 -0.00243 2.05396 A23 2.09788 0.00003 0.00000 -0.00412 -0.00426 2.09362 A24 2.05639 -0.00006 0.00000 -0.00236 -0.00243 2.05396 A25 1.79843 0.00009 0.00000 0.00887 0.00889 1.80732 A26 1.77951 0.00009 0.00000 0.00647 0.00647 1.78598 A27 1.69480 0.00005 0.00000 0.00913 0.00914 1.70394 A28 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A29 2.06395 -0.00007 0.00000 -0.00418 -0.00431 2.05964 A30 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96442 D1 0.37108 0.00024 0.00000 0.02040 0.02036 0.39144 D2 3.10431 -0.00002 0.00000 -0.00382 -0.00383 3.10047 D3 2.86337 -0.00002 0.00000 -0.00630 -0.00627 2.85710 D4 -0.68659 -0.00027 0.00000 -0.03052 -0.03047 -0.71706 D5 -1.57705 0.00007 0.00000 0.00855 0.00855 -1.56850 D6 1.15618 -0.00019 0.00000 -0.01566 -0.01565 1.14053 D7 1.02663 -0.00006 0.00000 0.00087 0.00086 1.02748 D8 -0.98608 -0.00001 0.00000 0.00339 0.00340 -0.98268 D9 -3.10206 0.00003 0.00000 0.00214 0.00214 -3.09992 D10 -0.98608 -0.00001 0.00000 0.00339 0.00340 -0.98268 D11 -2.99879 0.00005 0.00000 0.00591 0.00594 -2.99285 D12 1.16842 0.00008 0.00000 0.00465 0.00468 1.17310 D13 -3.10206 0.00003 0.00000 0.00214 0.00214 -3.09992 D14 1.16842 0.00008 0.00000 0.00465 0.00468 1.17310 D15 -0.94756 0.00012 0.00000 0.00340 0.00342 -0.94414 D16 -3.10431 0.00002 0.00000 0.00382 0.00383 -3.10047 D17 0.68659 0.00027 0.00000 0.03052 0.03047 0.71706 D18 -1.15618 0.00019 0.00000 0.01566 0.01565 -1.14053 D19 -0.37108 -0.00024 0.00000 -0.02040 -0.02036 -0.39144 D20 -2.86337 0.00002 0.00000 0.00630 0.00627 -2.85710 D21 1.57705 -0.00007 0.00000 -0.00855 -0.00855 1.56850 D22 0.94756 -0.00012 0.00000 -0.00340 -0.00342 0.94414 D23 3.10206 -0.00003 0.00000 -0.00214 -0.00214 3.09992 D24 -1.16842 -0.00008 0.00000 -0.00465 -0.00468 -1.17310 D25 3.10206 -0.00003 0.00000 -0.00214 -0.00214 3.09992 D26 -1.02663 0.00006 0.00000 -0.00087 -0.00086 -1.02748 D27 0.98608 0.00001 0.00000 -0.00339 -0.00340 0.98268 D28 -1.16842 -0.00008 0.00000 -0.00465 -0.00468 -1.17310 D29 0.98608 0.00001 0.00000 -0.00339 -0.00340 0.98268 D30 2.99879 -0.00005 0.00000 -0.00591 -0.00594 2.99285 D31 -1.57705 0.00007 0.00000 0.00855 0.00855 -1.56850 D32 1.15618 -0.00019 0.00000 -0.01566 -0.01565 1.14053 D33 0.37108 0.00024 0.00000 0.02040 0.02036 0.39144 D34 3.10431 -0.00002 0.00000 -0.00382 -0.00383 3.10047 D35 2.86337 -0.00002 0.00000 -0.00630 -0.00627 2.85710 D36 -0.68659 -0.00027 0.00000 -0.03052 -0.03047 -0.71706 D37 -1.15618 0.00019 0.00000 0.01566 0.01565 -1.14053 D38 -3.10431 0.00002 0.00000 0.00382 0.00383 -3.10047 D39 0.68659 0.00027 0.00000 0.03052 0.03047 0.71706 D40 1.57705 -0.00007 0.00000 -0.00855 -0.00855 1.56850 D41 -0.37108 -0.00024 0.00000 -0.02040 -0.02036 -0.39144 D42 -2.86337 0.00002 0.00000 0.00630 0.00627 -2.85710 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.023354 0.001800 NO RMS Displacement 0.005867 0.001200 NO Predicted change in Energy=-6.779098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003595 0.986672 1.218128 2 1 0 0.527697 1.217485 2.145425 3 1 0 -1.071791 1.135099 1.298294 4 6 0 0.626738 1.314072 0.000000 5 1 0 1.711469 1.426687 0.000000 6 6 0 0.003595 0.986672 -1.218128 7 1 0 0.527697 1.217485 -2.145425 8 1 0 -1.071791 1.135099 -1.298294 9 6 0 -0.003595 -0.986672 1.218128 10 1 0 -0.527697 -1.217485 2.145425 11 1 0 1.071791 -1.135099 1.298294 12 6 0 -0.626738 -1.314072 0.000000 13 1 0 -1.711469 -1.426687 0.000000 14 6 0 -0.003595 -0.986672 -1.218128 15 1 0 -0.527697 -1.217485 -2.145425 16 1 0 1.071791 -1.135099 -1.298294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.088537 1.811844 0.000000 4 C 1.406888 2.149881 2.145366 0.000000 5 H 2.143428 2.459254 3.084984 1.090561 0.000000 6 C 2.436257 3.411957 2.740596 1.406888 2.143428 7 H 3.411957 4.290850 3.797940 2.149881 2.459254 8 H 2.740596 3.797940 2.596588 2.145366 3.084984 9 C 1.973357 2.449583 2.376843 2.678541 3.201497 10 H 2.449583 2.653852 2.558968 3.513452 4.075335 11 H 2.376843 2.558968 3.122298 2.807504 2.942363 12 C 2.678541 3.513452 2.807504 2.911760 3.602634 13 H 3.201497 4.075335 2.942363 3.602634 4.456259 14 C 3.135201 4.056362 3.460540 2.678541 3.201497 15 H 4.056362 5.045228 4.205935 3.513452 4.075335 16 H 3.460540 4.205935 4.060913 2.807504 2.942363 6 7 8 9 10 6 C 0.000000 7 H 1.089879 0.000000 8 H 1.088537 1.811844 0.000000 9 C 3.135201 4.056362 3.460540 0.000000 10 H 4.056362 5.045228 4.205935 1.089879 0.000000 11 H 3.460540 4.205935 4.060913 1.088537 1.811844 12 C 2.678541 3.513452 2.807504 1.406888 2.149881 13 H 3.201497 4.075335 2.942363 2.143428 2.459254 14 C 1.973357 2.449583 2.376843 2.436257 3.411957 15 H 2.449583 2.653852 2.558968 3.411957 4.290850 16 H 2.376843 2.558968 3.122298 2.740596 3.797940 11 12 13 14 15 11 H 0.000000 12 C 2.145366 0.000000 13 H 3.084984 1.090561 0.000000 14 C 2.740596 1.406888 2.143428 0.000000 15 H 3.797940 2.149881 2.459254 1.089879 0.000000 16 H 2.596588 2.145366 3.084984 1.088537 1.811844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986679 1.218128 2 1 0 0.523257 1.219399 2.145425 3 1 0 -1.075920 1.131186 1.298294 4 6 0 0.621945 1.316347 0.000000 5 1 0 1.706259 1.432914 0.000000 6 6 0 0.000000 0.986679 -1.218128 7 1 0 0.523257 1.219399 -2.145425 8 1 0 -1.075920 1.131186 -1.298294 9 6 0 0.000000 -0.986679 1.218128 10 1 0 -0.523257 -1.219399 2.145425 11 1 0 1.075920 -1.131186 1.298294 12 6 0 -0.621945 -1.316347 0.000000 13 1 0 -1.706259 -1.432914 0.000000 14 6 0 0.000000 -0.986679 -1.218128 15 1 0 -0.523257 -1.219399 -2.145425 16 1 0 1.075920 -1.131186 -1.298294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166180 4.0583031 2.4558509 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5255108150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Chair TS\chair ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000159 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556929649 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000031281 -0.000208964 0.000174518 2 1 -0.000029042 -0.000000319 -0.000023094 3 1 0.000030468 0.000024127 0.000027402 4 6 0.000090837 0.000179461 0.000000000 5 1 -0.000047247 -0.000051059 0.000000000 6 6 -0.000031281 -0.000208964 -0.000174518 7 1 -0.000029042 -0.000000319 0.000023094 8 1 0.000030468 0.000024127 -0.000027402 9 6 0.000031281 0.000208964 0.000174518 10 1 0.000029042 0.000000319 -0.000023094 11 1 -0.000030468 -0.000024127 0.000027402 12 6 -0.000090837 -0.000179461 0.000000000 13 1 0.000047247 0.000051059 0.000000000 14 6 0.000031281 0.000208964 -0.000174518 15 1 0.000029042 0.000000319 0.000023094 16 1 -0.000030468 -0.000024127 -0.000027402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208964 RMS 0.000091918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179097 RMS 0.000046419 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03902 0.00496 0.00745 0.00989 0.01197 Eigenvalues --- 0.01535 0.02503 0.02649 0.03846 0.03971 Eigenvalues --- 0.04171 0.04308 0.05347 0.05429 0.05501 Eigenvalues --- 0.05599 0.05679 0.05853 0.06169 0.06855 Eigenvalues --- 0.06985 0.07272 0.08364 0.10879 0.11886 Eigenvalues --- 0.13750 0.14584 0.15179 0.37517 0.37933 Eigenvalues --- 0.37969 0.38159 0.38187 0.38291 0.38308 Eigenvalues --- 0.38519 0.38592 0.38668 0.38930 0.45541 Eigenvalues --- 0.49262 0.51409 Eigenvectors required to have negative eigenvalues: R9 R4 D34 D2 D16 1 0.56758 -0.56758 0.11042 0.11042 0.11042 D38 D19 D41 D33 D1 1 0.11042 0.10708 0.10708 0.10708 0.10708 RFO step: Lambda0=0.000000000D+00 Lambda=-5.06312987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155834 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R2 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R3 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R4 3.72911 -0.00012 0.00000 -0.01117 -0.01117 3.71794 R5 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R6 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R7 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R8 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R9 3.72911 -0.00012 0.00000 -0.01117 -0.01117 3.71794 R10 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R11 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R12 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R13 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R14 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R15 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R16 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 A1 1.96442 -0.00002 0.00000 -0.00135 -0.00135 1.96306 A2 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06396 A3 1.78598 0.00000 0.00000 0.00113 0.00114 1.78712 A4 2.05964 -0.00001 0.00000 -0.00072 -0.00073 2.05891 A5 1.70394 0.00002 0.00000 0.00214 0.00214 1.70608 A6 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A7 2.05396 -0.00002 0.00000 -0.00055 -0.00056 2.05341 A8 2.09362 0.00003 0.00000 -0.00070 -0.00071 2.09292 A9 2.05396 -0.00002 0.00000 -0.00055 -0.00056 2.05341 A10 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06396 A11 2.05964 -0.00001 0.00000 -0.00072 -0.00073 2.05891 A12 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A13 1.96442 -0.00002 0.00000 -0.00135 -0.00135 1.96306 A14 1.78598 0.00000 0.00000 0.00113 0.00114 1.78712 A15 1.70394 0.00002 0.00000 0.00214 0.00214 1.70608 A16 1.78598 0.00000 0.00000 0.00113 0.00114 1.78712 A17 1.70394 0.00002 0.00000 0.00214 0.00214 1.70608 A18 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A19 1.96442 -0.00002 0.00000 -0.00135 -0.00135 1.96306 A20 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06396 A21 2.05964 -0.00001 0.00000 -0.00072 -0.00073 2.05891 A22 2.05396 -0.00002 0.00000 -0.00055 -0.00056 2.05341 A23 2.09362 0.00003 0.00000 -0.00070 -0.00071 2.09292 A24 2.05396 -0.00002 0.00000 -0.00055 -0.00056 2.05341 A25 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A26 1.78598 0.00000 0.00000 0.00113 0.00114 1.78712 A27 1.70394 0.00002 0.00000 0.00214 0.00214 1.70608 A28 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06396 A29 2.05964 -0.00001 0.00000 -0.00072 -0.00073 2.05891 A30 1.96442 -0.00002 0.00000 -0.00135 -0.00135 1.96306 D1 0.39144 0.00002 0.00000 0.00366 0.00366 0.39510 D2 3.10047 0.00000 0.00000 -0.00100 -0.00101 3.09947 D3 2.85710 0.00000 0.00000 -0.00169 -0.00169 2.85541 D4 -0.71706 -0.00002 0.00000 -0.00635 -0.00635 -0.72341 D5 -1.56850 0.00002 0.00000 0.00165 0.00165 -1.56685 D6 1.14053 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D7 1.02748 -0.00001 0.00000 0.00085 0.00085 1.02834 D8 -0.98268 0.00001 0.00000 0.00134 0.00134 -0.98134 D9 -3.09992 0.00001 0.00000 0.00082 0.00082 -3.09910 D10 -0.98268 0.00001 0.00000 0.00134 0.00134 -0.98134 D11 -2.99285 0.00002 0.00000 0.00182 0.00182 -2.99103 D12 1.17310 0.00002 0.00000 0.00131 0.00131 1.17441 D13 -3.09992 0.00001 0.00000 0.00082 0.00082 -3.09910 D14 1.17310 0.00002 0.00000 0.00131 0.00131 1.17441 D15 -0.94414 0.00003 0.00000 0.00080 0.00080 -0.94335 D16 -3.10047 0.00000 0.00000 0.00100 0.00101 -3.09947 D17 0.71706 0.00002 0.00000 0.00635 0.00635 0.72341 D18 -1.14053 0.00001 0.00000 0.00302 0.00302 -1.13751 D19 -0.39144 -0.00002 0.00000 -0.00366 -0.00366 -0.39510 D20 -2.85710 0.00000 0.00000 0.00169 0.00169 -2.85541 D21 1.56850 -0.00002 0.00000 -0.00165 -0.00165 1.56685 D22 0.94414 -0.00003 0.00000 -0.00080 -0.00080 0.94335 D23 3.09992 -0.00001 0.00000 -0.00082 -0.00082 3.09910 D24 -1.17310 -0.00002 0.00000 -0.00131 -0.00131 -1.17441 D25 3.09992 -0.00001 0.00000 -0.00082 -0.00082 3.09910 D26 -1.02748 0.00001 0.00000 -0.00085 -0.00085 -1.02834 D27 0.98268 -0.00001 0.00000 -0.00134 -0.00134 0.98134 D28 -1.17310 -0.00002 0.00000 -0.00131 -0.00131 -1.17441 D29 0.98268 -0.00001 0.00000 -0.00134 -0.00134 0.98134 D30 2.99285 -0.00002 0.00000 -0.00182 -0.00182 2.99103 D31 -1.56850 0.00002 0.00000 0.00165 0.00165 -1.56685 D32 1.14053 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D33 0.39144 0.00002 0.00000 0.00366 0.00366 0.39510 D34 3.10047 0.00000 0.00000 -0.00100 -0.00101 3.09947 D35 2.85710 0.00000 0.00000 -0.00169 -0.00169 2.85541 D36 -0.71706 -0.00002 0.00000 -0.00635 -0.00635 -0.72341 D37 -1.14053 0.00001 0.00000 0.00302 0.00302 -1.13751 D38 -3.10047 0.00000 0.00000 0.00100 0.00101 -3.09947 D39 0.71706 0.00002 0.00000 0.00635 0.00635 0.72341 D40 1.56850 -0.00002 0.00000 -0.00165 -0.00165 1.56685 D41 -0.39144 -0.00002 0.00000 -0.00366 -0.00366 -0.39510 D42 -2.85710 0.00000 0.00000 0.00169 0.00169 -2.85541 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005584 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-2.531512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003399 0.983717 1.218419 2 1 0 0.527746 1.215845 2.145296 3 1 0 -1.071684 1.134257 1.299547 4 6 0 0.626025 1.313685 0.000000 5 1 0 1.710773 1.425656 0.000000 6 6 0 0.003399 0.983717 -1.218419 7 1 0 0.527746 1.215845 -2.145296 8 1 0 -1.071684 1.134257 -1.299547 9 6 0 -0.003399 -0.983717 1.218419 10 1 0 -0.527746 -1.215845 2.145296 11 1 0 1.071684 -1.134257 1.299547 12 6 0 -0.626025 -1.313685 0.000000 13 1 0 -1.710773 -1.425656 0.000000 14 6 0 -0.003399 -0.983717 -1.218419 15 1 0 -0.527746 -1.215845 -2.145296 16 1 0 1.071684 -1.134257 -1.299547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145515 0.000000 5 H 2.143590 2.458835 3.084769 1.090512 0.000000 6 C 2.436838 3.412243 2.742010 1.407510 2.143590 7 H 3.412243 4.290593 3.798918 2.149774 2.458835 8 H 2.742010 3.798918 2.599094 2.145515 3.084769 9 C 1.967447 2.445259 2.373527 2.675589 3.198126 10 H 2.445259 2.650882 2.556196 3.511695 4.073179 11 H 2.373527 2.556196 3.120926 2.807107 2.941158 12 C 2.675589 3.511695 2.807107 2.910446 3.600640 13 H 3.198126 4.073179 2.941158 3.600640 4.453869 14 C 3.131936 4.053982 3.459364 2.675589 3.198126 15 H 4.053982 5.043447 4.205448 3.511695 4.073179 16 H 3.459364 4.205448 4.061462 2.807107 2.941158 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088599 1.811111 0.000000 9 C 3.131936 4.053982 3.459364 0.000000 10 H 4.053982 5.043447 4.205448 1.089919 0.000000 11 H 3.459364 4.205448 4.061462 1.088599 1.811111 12 C 2.675589 3.511695 2.807107 1.407510 2.149774 13 H 3.198126 4.073179 2.941158 2.143590 2.458835 14 C 1.967447 2.445259 2.373527 2.436838 3.412243 15 H 2.445259 2.650882 2.556196 3.412243 4.290593 16 H 2.373527 2.556196 3.120926 2.742010 3.798918 11 12 13 14 15 11 H 0.000000 12 C 2.145515 0.000000 13 H 3.084769 1.090512 0.000000 14 C 2.742010 1.407510 2.143590 0.000000 15 H 3.798918 2.149774 2.458835 1.089919 0.000000 16 H 2.599094 2.145515 3.084769 1.088599 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130547 1.299547 4 6 0 0.621482 1.315840 0.000000 5 1 0 1.705836 1.431559 0.000000 6 6 0 0.000000 0.983723 -1.218419 7 1 0 0.523541 1.217661 -2.145296 8 1 0 -1.075597 1.130547 -1.299547 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130547 1.299547 12 6 0 -0.621482 -1.315840 0.000000 13 1 0 -1.705836 -1.431559 0.000000 14 6 0 0.000000 -0.983723 -1.218419 15 1 0 -0.523541 -1.217661 -2.145296 16 1 0 1.075597 -1.130547 -1.299547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158290 4.0700903 2.4593218 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284425960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Chair TS\chair ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556932180 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000017775 0.000002588 0.000029442 2 1 -0.000001391 -0.000001953 -0.000006878 3 1 0.000007534 0.000000876 -0.000000554 4 6 0.000038582 0.000008242 0.000000000 5 1 -0.000011244 -0.000000249 0.000000000 6 6 -0.000017775 0.000002588 -0.000029442 7 1 -0.000001391 -0.000001953 0.000006878 8 1 0.000007534 0.000000876 0.000000554 9 6 0.000017775 -0.000002588 0.000029442 10 1 0.000001391 0.000001953 -0.000006878 11 1 -0.000007534 -0.000000876 -0.000000554 12 6 -0.000038582 -0.000008242 0.000000000 13 1 0.000011244 0.000000249 0.000000000 14 6 0.000017775 -0.000002588 -0.000029442 15 1 0.000001391 0.000001953 0.000006878 16 1 -0.000007534 -0.000000876 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038582 RMS 0.000013360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025797 RMS 0.000006253 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03902 0.00496 0.00755 0.00994 0.01197 Eigenvalues --- 0.01535 0.02503 0.02649 0.03845 0.03970 Eigenvalues --- 0.04170 0.04307 0.05347 0.05426 0.05500 Eigenvalues --- 0.05598 0.05679 0.05853 0.06165 0.06854 Eigenvalues --- 0.06985 0.07271 0.08354 0.10877 0.11881 Eigenvalues --- 0.13747 0.14581 0.15176 0.37516 0.37933 Eigenvalues --- 0.37954 0.38159 0.38187 0.38290 0.38308 Eigenvalues --- 0.38509 0.38592 0.38668 0.38930 0.45541 Eigenvalues --- 0.49262 0.51422 Eigenvectors required to have negative eigenvalues: R9 R4 D34 D2 D16 1 0.56766 -0.56766 0.11027 0.11027 0.11027 D38 D19 D41 D33 D1 1 0.11027 0.10691 0.10691 0.10691 0.10691 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R3 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R6 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R12 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R13 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R14 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 A1 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A2 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A3 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A4 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A5 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A6 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A7 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A8 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A15 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A16 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A17 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A18 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A19 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A20 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A21 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A22 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A23 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A27 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A28 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A29 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D2 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D3 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D4 -0.72341 0.00000 0.00000 0.00005 0.00005 -0.72336 D5 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D6 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D7 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D8 -0.98134 0.00000 0.00000 0.00002 0.00002 -0.98133 D9 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D10 -0.98134 0.00000 0.00000 0.00002 0.00002 -0.98133 D11 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99103 D12 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D13 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D14 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D15 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D16 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D17 0.72341 0.00000 0.00000 -0.00005 -0.00005 0.72336 D18 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D19 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 D20 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D21 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D22 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D23 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D24 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D25 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D26 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D27 0.98134 0.00000 0.00000 -0.00002 -0.00002 0.98133 D28 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D29 0.98134 0.00000 0.00000 -0.00002 -0.00002 0.98133 D30 2.99103 0.00000 0.00000 0.00001 0.00001 2.99103 D31 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D32 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D33 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D34 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D35 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D36 -0.72341 0.00000 0.00000 0.00005 0.00005 -0.72336 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D39 0.72341 0.00000 0.00000 -0.00005 -0.00005 0.72336 D40 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D41 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 D42 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.564573D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2565 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3943 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9669 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7513 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6482 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6515 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9152 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2565 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9669 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6482 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3943 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7513 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3943 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7513 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6482 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4753 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2565 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9669 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6515 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9152 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6482 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3943 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7513 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2565 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9669 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6377 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5865 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6029 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4483 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7741 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1746 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9193 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.2269 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5652 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.2269 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3731 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.2886 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5652 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.2886 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0497 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5865 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4483 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1746 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.6377 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6029 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7741 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0497 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5652 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.2886 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5652 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9193 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.2269 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.2886 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.2269 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3731 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7741 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1746 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.6377 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5865 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6029 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4483 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1746 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5865 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4483 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7741 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6377 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003399 0.983717 1.218419 2 1 0 0.527746 1.215845 2.145296 3 1 0 -1.071684 1.134257 1.299547 4 6 0 0.626025 1.313685 0.000000 5 1 0 1.710773 1.425656 0.000000 6 6 0 0.003399 0.983717 -1.218419 7 1 0 0.527746 1.215845 -2.145296 8 1 0 -1.071684 1.134257 -1.299547 9 6 0 -0.003399 -0.983717 1.218419 10 1 0 -0.527746 -1.215845 2.145296 11 1 0 1.071684 -1.134257 1.299547 12 6 0 -0.626025 -1.313685 0.000000 13 1 0 -1.710773 -1.425656 0.000000 14 6 0 -0.003399 -0.983717 -1.218419 15 1 0 -0.527746 -1.215845 -2.145296 16 1 0 1.071684 -1.134257 -1.299547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145515 0.000000 5 H 2.143590 2.458835 3.084769 1.090512 0.000000 6 C 2.436838 3.412243 2.742010 1.407510 2.143590 7 H 3.412243 4.290593 3.798918 2.149774 2.458835 8 H 2.742010 3.798918 2.599094 2.145515 3.084769 9 C 1.967447 2.445259 2.373527 2.675589 3.198126 10 H 2.445259 2.650882 2.556196 3.511695 4.073179 11 H 2.373527 2.556196 3.120926 2.807107 2.941158 12 C 2.675589 3.511695 2.807107 2.910446 3.600640 13 H 3.198126 4.073179 2.941158 3.600640 4.453869 14 C 3.131936 4.053982 3.459364 2.675589 3.198126 15 H 4.053982 5.043447 4.205448 3.511695 4.073179 16 H 3.459364 4.205448 4.061462 2.807107 2.941158 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088599 1.811111 0.000000 9 C 3.131936 4.053982 3.459364 0.000000 10 H 4.053982 5.043447 4.205448 1.089919 0.000000 11 H 3.459364 4.205448 4.061462 1.088599 1.811111 12 C 2.675589 3.511695 2.807107 1.407510 2.149774 13 H 3.198126 4.073179 2.941158 2.143590 2.458835 14 C 1.967447 2.445259 2.373527 2.436838 3.412243 15 H 2.445259 2.650882 2.556196 3.412243 4.290593 16 H 2.373527 2.556196 3.120926 2.742010 3.798918 11 12 13 14 15 11 H 0.000000 12 C 2.145515 0.000000 13 H 3.084769 1.090512 0.000000 14 C 2.742010 1.407510 2.143590 0.000000 15 H 3.798918 2.149774 2.458835 1.089919 0.000000 16 H 2.599094 2.145515 3.084769 1.088599 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130547 1.299547 4 6 0 0.621482 1.315840 0.000000 5 1 0 1.705836 1.431559 0.000000 6 6 0 0.000000 0.983723 -1.218419 7 1 0 0.523541 1.217661 -2.145296 8 1 0 -1.075597 1.130547 -1.299547 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130547 1.299547 12 6 0 -0.621482 -1.315840 0.000000 13 1 0 -1.705836 -1.431559 0.000000 14 6 0 0.000000 -0.983723 -1.218419 15 1 0 -0.523541 -1.217661 -2.145296 16 1 0 1.075597 -1.130547 -1.299547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158290 4.0700903 2.4593218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84687 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.359548 0.375414 0.552778 -0.053254 -0.047639 2 H 0.359548 0.577430 -0.041734 -0.028108 -0.007260 0.005481 3 H 0.375414 -0.041734 0.575621 -0.033082 0.005615 -0.008055 4 C 0.552778 -0.028108 -0.033082 4.831665 0.377864 0.552778 5 H -0.053254 -0.007260 0.005615 0.377864 0.616862 -0.053254 6 C -0.047639 0.005481 -0.008055 0.552778 -0.053254 5.092103 7 H 0.005481 -0.000204 -0.000121 -0.028108 -0.007260 0.359548 8 H -0.008055 -0.000121 0.004810 -0.033082 0.005615 0.375414 9 C 0.148856 -0.009404 -0.023424 -0.040042 -0.001122 -0.021660 10 H -0.009404 -0.000788 -0.002088 0.002171 -0.000048 0.000565 11 H -0.023424 -0.002088 0.002412 -0.007665 0.001523 -0.000151 12 C -0.040042 0.002171 -0.007665 -0.055172 -0.000546 -0.040042 13 H -0.001122 -0.000048 0.001523 -0.000546 0.000027 -0.001122 14 C -0.021660 0.000565 -0.000151 -0.040042 -0.001122 0.148856 15 H 0.000565 -0.000002 -0.000044 0.002171 -0.000048 -0.009404 16 H -0.000151 -0.000044 0.000066 -0.007665 0.001523 -0.023424 7 8 9 10 11 12 1 C 0.005481 -0.008055 0.148856 -0.009404 -0.023424 -0.040042 2 H -0.000204 -0.000121 -0.009404 -0.000788 -0.002088 0.002171 3 H -0.000121 0.004810 -0.023424 -0.002088 0.002412 -0.007665 4 C -0.028108 -0.033082 -0.040042 0.002171 -0.007665 -0.055172 5 H -0.007260 0.005615 -0.001122 -0.000048 0.001523 -0.000546 6 C 0.359548 0.375414 -0.021660 0.000565 -0.000151 -0.040042 7 H 0.577430 -0.041734 0.000565 -0.000002 -0.000044 0.002171 8 H -0.041734 0.575621 -0.000151 -0.000044 0.000066 -0.007665 9 C 0.000565 -0.000151 5.092103 0.359548 0.375414 0.552778 10 H -0.000002 -0.000044 0.359548 0.577430 -0.041734 -0.028108 11 H -0.000044 0.000066 0.375414 -0.041734 0.575621 -0.033082 12 C 0.002171 -0.007665 0.552778 -0.028108 -0.033082 4.831665 13 H -0.000048 0.001523 -0.053254 -0.007260 0.005615 0.377864 14 C -0.009404 -0.023424 -0.047639 0.005481 -0.008055 0.552778 15 H -0.000788 -0.002088 0.005481 -0.000204 -0.000121 -0.028108 16 H -0.002088 0.002412 -0.008055 -0.000121 0.004810 -0.033082 13 14 15 16 1 C -0.001122 -0.021660 0.000565 -0.000151 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001523 -0.000151 -0.000044 0.000066 4 C -0.000546 -0.040042 0.002171 -0.007665 5 H 0.000027 -0.001122 -0.000048 0.001523 6 C -0.001122 0.148856 -0.009404 -0.023424 7 H -0.000048 -0.009404 -0.000788 -0.002088 8 H 0.001523 -0.023424 -0.002088 0.002412 9 C -0.053254 -0.047639 0.005481 -0.008055 10 H -0.007260 0.005481 -0.000204 -0.000121 11 H 0.005615 -0.008055 -0.000121 0.004810 12 C 0.377864 0.552778 -0.028108 -0.033082 13 H 0.616862 -0.053254 -0.007260 0.005615 14 C -0.053254 5.092103 0.359548 0.375414 15 H -0.007260 0.359548 0.577430 -0.041734 16 H 0.005615 0.375414 -0.041734 0.575621 Mulliken charges: 1 1 C -0.329994 2 H 0.144606 3 H 0.150903 4 C -0.045917 5 H 0.114886 6 C -0.329994 7 H 0.144606 8 H 0.150903 9 C -0.329994 10 H 0.144606 11 H 0.150903 12 C -0.045917 13 H 0.114886 14 C -0.329994 15 H 0.144606 16 H 0.150903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 4 C 0.068969 6 C -0.034485 9 C -0.034485 12 C 0.068969 14 C -0.034485 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5793 YYYY= -373.5755 ZZZZ= -319.7513 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3187 N-N= 2.306284425960D+02 E-N=-1.003392046130D+03 KE= 2.321956207532D+02 Symmetry AG KE= 7.501938278645D+01 Symmetry BG KE= 3.954334092077D+01 Symmetry AU KE= 4.163965268558D+01 Symmetry BU KE= 7.599324436038D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C6H10|PM3412|22-Jan -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||chair ts opt||0,1|C,0.0033994993,0.9837174441,1.2184189289|H,0.527 7455061,1.2158447767,2.145296395|H,-1.0716840146,1.1342568007,1.299546 9757|C,0.6260250308,1.3136845349,0.|H,1.7107730403,1.4256555421,0.|C,0 .0033994993,0.9837174441,-1.2184189289|H,0.5277455061,1.2158447767,-2. 145296395|H,-1.0716840146,1.1342568007,-1.2995469757|C,-0.0033994993,- 0.9837174441,1.2184189289|H,-0.5277455061,-1.2158447767,2.145296395|H, 1.0716840146,-1.1342568007,1.2995469757|C,-0.6260250308,-1.3136845349, 0.|H,-1.7107730403,-1.4256555421,0.|C,-0.0033994993,-0.9837174441,-1.2 184189289|H,-0.5277455061,-1.2158447767,-2.145296395|H,1.0716840146,-1 .1342568007,-1.2995469757||Version=EM64W-G09RevD.01|State=1-AG|HF=-234 .5569322|RMSD=7.094e-009|RMSF=1.336e-005|Dipole=0.,0.,0.|Quadrupole=1. 5956573,-3.5159871,1.9203298,-0.0566857,0.,0.|PG=C02H [SGH(C2H2),X(C4H 8)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 17:46:26 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Physical Computational\Chair TS\chair ts opt.chk" ------------ chair ts opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0033994993,0.9837174441,1.2184189289 H,0,0.5277455061,1.2158447767,2.145296395 H,0,-1.0716840146,1.1342568007,1.2995469757 C,0,0.6260250308,1.3136845349,0. H,0,1.7107730403,1.4256555421,0. C,0,0.0033994993,0.9837174441,-1.2184189289 H,0,0.5277455061,1.2158447767,-2.145296395 H,0,-1.0716840146,1.1342568007,-1.2995469757 C,0,-0.0033994993,-0.9837174441,1.2184189289 H,0,-0.5277455061,-1.2158447767,2.145296395 H,0,1.0716840146,-1.1342568007,1.2995469757 C,0,-0.6260250308,-1.3136845349,0. H,0,-1.7107730403,-1.4256555421,0. C,0,-0.0033994993,-0.9837174441,-1.2184189289 H,0,-0.5277455061,-1.2158447767,-2.145296395 H,0,1.0716840146,-1.1342568007,-1.2995469757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9674 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9674 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4753 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2565 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3943 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9669 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7513 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6482 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6515 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9152 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6515 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2565 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.9669 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6482 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4753 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3943 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7513 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.3943 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7513 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6482 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4753 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2565 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9669 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6515 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9152 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6515 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6482 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3943 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7513 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2565 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.9669 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4753 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.6377 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5865 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.6029 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.4483 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7741 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.1746 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9193 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.2269 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5652 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.2269 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3731 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.2886 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5652 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.2886 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0497 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.5865 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 41.4483 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -65.1746 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -22.6377 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -163.6029 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 89.7741 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0497 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.5652 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -67.2886 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.5652 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.9193 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.2269 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -67.2886 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.2269 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3731 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -89.7741 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 65.1746 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 22.6377 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.5865 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 163.6029 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -41.4483 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -65.1746 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.5865 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.4483 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 89.7741 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6377 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6029 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 0.003399 0.983717 1.218419 2 1 0 0.527746 1.215845 2.145296 3 1 0 -1.071684 1.134257 1.299547 4 6 0 0.626025 1.313685 0.000000 5 1 0 1.710773 1.425656 0.000000 6 6 0 0.003399 0.983717 -1.218419 7 1 0 0.527746 1.215845 -2.145296 8 1 0 -1.071684 1.134257 -1.299547 9 6 0 -0.003399 -0.983717 1.218419 10 1 0 -0.527746 -1.215845 2.145296 11 1 0 1.071684 -1.134257 1.299547 12 6 0 -0.626025 -1.313685 0.000000 13 1 0 -1.710773 -1.425656 0.000000 14 6 0 -0.003399 -0.983717 -1.218419 15 1 0 -0.527746 -1.215845 -2.145296 16 1 0 1.071684 -1.134257 -1.299547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145515 0.000000 5 H 2.143590 2.458835 3.084769 1.090512 0.000000 6 C 2.436838 3.412243 2.742010 1.407510 2.143590 7 H 3.412243 4.290593 3.798918 2.149774 2.458835 8 H 2.742010 3.798918 2.599094 2.145515 3.084769 9 C 1.967447 2.445259 2.373527 2.675589 3.198126 10 H 2.445259 2.650882 2.556196 3.511695 4.073179 11 H 2.373527 2.556196 3.120926 2.807107 2.941158 12 C 2.675589 3.511695 2.807107 2.910446 3.600640 13 H 3.198126 4.073179 2.941158 3.600640 4.453869 14 C 3.131936 4.053982 3.459364 2.675589 3.198126 15 H 4.053982 5.043447 4.205448 3.511695 4.073179 16 H 3.459364 4.205448 4.061462 2.807107 2.941158 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088599 1.811111 0.000000 9 C 3.131936 4.053982 3.459364 0.000000 10 H 4.053982 5.043447 4.205448 1.089919 0.000000 11 H 3.459364 4.205448 4.061462 1.088599 1.811111 12 C 2.675589 3.511695 2.807107 1.407510 2.149774 13 H 3.198126 4.073179 2.941158 2.143590 2.458835 14 C 1.967447 2.445259 2.373527 2.436838 3.412243 15 H 2.445259 2.650882 2.556196 3.412243 4.290593 16 H 2.373527 2.556196 3.120926 2.742010 3.798918 11 12 13 14 15 11 H 0.000000 12 C 2.145515 0.000000 13 H 3.084769 1.090512 0.000000 14 C 2.742010 1.407510 2.143590 0.000000 15 H 3.798918 2.149774 2.458835 1.089919 0.000000 16 H 2.599094 2.145515 3.084769 1.088599 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130547 1.299547 4 6 0 0.621482 1.315840 0.000000 5 1 0 1.705836 1.431559 0.000000 6 6 0 0.000000 0.983723 -1.218419 7 1 0 0.523541 1.217661 -2.145296 8 1 0 -1.075597 1.130547 -1.299547 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130547 1.299547 12 6 0 -0.621482 -1.315840 0.000000 13 1 0 -1.705836 -1.431559 0.000000 14 6 0 0.000000 -0.983723 -1.218419 15 1 0 -0.523541 -1.217661 -2.145296 16 1 0 1.075597 -1.130547 -1.299547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158290 4.0700903 2.4593218 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284425960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Chair TS\chair ts opt.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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556932180 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.64D+01 5.43D+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= 2.09D+01 1.17D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D+00 2.03D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.22D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.18D-04 1.56D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.44D-07 1.04D-04. 8 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 4.74D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.76D-12 2.17D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.02D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84687 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.359548 0.375414 0.552778 -0.053254 -0.047639 2 H 0.359548 0.577430 -0.041734 -0.028108 -0.007260 0.005481 3 H 0.375414 -0.041734 0.575621 -0.033082 0.005615 -0.008055 4 C 0.552778 -0.028108 -0.033082 4.831665 0.377864 0.552778 5 H -0.053254 -0.007260 0.005615 0.377864 0.616862 -0.053254 6 C -0.047639 0.005481 -0.008055 0.552778 -0.053254 5.092103 7 H 0.005481 -0.000204 -0.000121 -0.028108 -0.007260 0.359548 8 H -0.008055 -0.000121 0.004810 -0.033082 0.005615 0.375414 9 C 0.148856 -0.009404 -0.023424 -0.040042 -0.001122 -0.021660 10 H -0.009404 -0.000788 -0.002088 0.002171 -0.000048 0.000565 11 H -0.023424 -0.002088 0.002412 -0.007665 0.001523 -0.000151 12 C -0.040042 0.002171 -0.007665 -0.055172 -0.000546 -0.040042 13 H -0.001122 -0.000048 0.001523 -0.000546 0.000027 -0.001122 14 C -0.021660 0.000565 -0.000151 -0.040042 -0.001122 0.148856 15 H 0.000565 -0.000002 -0.000044 0.002171 -0.000048 -0.009404 16 H -0.000151 -0.000044 0.000066 -0.007665 0.001523 -0.023424 7 8 9 10 11 12 1 C 0.005481 -0.008055 0.148856 -0.009404 -0.023424 -0.040042 2 H -0.000204 -0.000121 -0.009404 -0.000788 -0.002088 0.002171 3 H -0.000121 0.004810 -0.023424 -0.002088 0.002412 -0.007665 4 C -0.028108 -0.033082 -0.040042 0.002171 -0.007665 -0.055172 5 H -0.007260 0.005615 -0.001122 -0.000048 0.001523 -0.000546 6 C 0.359548 0.375414 -0.021660 0.000565 -0.000151 -0.040042 7 H 0.577430 -0.041734 0.000565 -0.000002 -0.000044 0.002171 8 H -0.041734 0.575621 -0.000151 -0.000044 0.000066 -0.007665 9 C 0.000565 -0.000151 5.092103 0.359548 0.375414 0.552778 10 H -0.000002 -0.000044 0.359548 0.577430 -0.041734 -0.028108 11 H -0.000044 0.000066 0.375414 -0.041734 0.575621 -0.033082 12 C 0.002171 -0.007665 0.552778 -0.028108 -0.033082 4.831665 13 H -0.000048 0.001523 -0.053254 -0.007260 0.005615 0.377864 14 C -0.009404 -0.023424 -0.047639 0.005481 -0.008055 0.552778 15 H -0.000788 -0.002088 0.005481 -0.000204 -0.000121 -0.028108 16 H -0.002088 0.002412 -0.008055 -0.000121 0.004810 -0.033082 13 14 15 16 1 C -0.001122 -0.021660 0.000565 -0.000151 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001523 -0.000151 -0.000044 0.000066 4 C -0.000546 -0.040042 0.002171 -0.007665 5 H 0.000027 -0.001122 -0.000048 0.001523 6 C -0.001122 0.148856 -0.009404 -0.023424 7 H -0.000048 -0.009404 -0.000788 -0.002088 8 H 0.001523 -0.023424 -0.002088 0.002412 9 C -0.053254 -0.047639 0.005481 -0.008055 10 H -0.007260 0.005481 -0.000204 -0.000121 11 H 0.005615 -0.008055 -0.000121 0.004810 12 C 0.377864 0.552778 -0.028108 -0.033082 13 H 0.616862 -0.053254 -0.007260 0.005615 14 C -0.053254 5.092103 0.359548 0.375414 15 H -0.007260 0.359548 0.577430 -0.041734 16 H 0.005615 0.375414 -0.041734 0.575621 Mulliken charges: 1 1 C -0.329994 2 H 0.144606 3 H 0.150903 4 C -0.045917 5 H 0.114886 6 C -0.329994 7 H 0.144606 8 H 0.150903 9 C -0.329994 10 H 0.144606 11 H 0.150903 12 C -0.045917 13 H 0.114886 14 C -0.329994 15 H 0.144606 16 H 0.150903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 4 C 0.068969 6 C -0.034485 9 C -0.034485 12 C 0.068969 14 C -0.034485 APT charges: 1 1 C 0.126340 2 H -0.001833 3 H -0.029325 4 C -0.199711 5 H 0.009348 6 C 0.126340 7 H -0.001833 8 H -0.029325 9 C 0.126340 10 H -0.001833 11 H -0.029325 12 C -0.199711 13 H 0.009348 14 C 0.126340 15 H -0.001833 16 H -0.029325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095182 4 C -0.190363 6 C 0.095182 9 C 0.095182 12 C -0.190363 14 C 0.095182 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5793 YYYY= -373.5755 ZZZZ= -319.7513 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3187 N-N= 2.306284425960D+02 E-N=-1.003392046488D+03 KE= 2.321956208691D+02 Symmetry AG KE= 7.501938280012D+01 Symmetry BG KE= 3.954334097048D+01 Symmetry AU KE= 4.163965274792D+01 Symmetry BU KE= 7.599324435054D+01 Exact polarizability: 57.547 10.125 68.563 0.000 0.000 75.893 Approx polarizability: 90.083 26.999 125.572 0.000 0.000 119.543 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 --- -569.1650 -22.1799 -8.2287 0.0007 0.0010 0.0011 Low frequencies --- 25.1618 195.0947 262.6188 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9890439 7.9980687 1.9392540 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 AU AU AG Frequencies -- -569.1650 195.0947 262.6109 Red. masses -- 10.5065 2.1498 7.9871 Frc consts -- 2.0053 0.0482 0.3245 IR Inten -- 0.0806 0.8694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 3 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.15 -0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.04 0.13 0.00 5 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 6 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 7 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 8 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.15 0.04 9 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 10 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 11 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.15 -0.04 12 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.04 -0.13 0.00 13 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 14 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 15 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 16 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.15 0.04 4 5 6 BU BG AG Frequencies -- 373.9632 389.6768 438.5505 Red. masses -- 1.9683 4.3247 1.7842 Frc consts -- 0.1622 0.3869 0.2022 IR Inten -- 3.4287 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 0.06 -0.01 0.09 2 1 0.18 -0.02 -0.02 0.09 0.12 0.14 0.28 -0.01 -0.03 3 1 0.05 -0.17 0.27 0.02 0.26 0.24 0.09 0.01 0.34 4 6 -0.12 0.11 0.00 0.00 0.00 0.12 -0.10 0.04 0.00 5 1 -0.15 0.39 0.00 0.00 0.00 0.11 -0.12 0.19 0.00 6 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 0.06 -0.01 -0.09 7 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 0.28 -0.01 0.03 8 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 0.09 0.01 -0.34 9 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 -0.06 0.01 0.09 10 1 0.18 -0.02 0.02 0.09 0.12 -0.14 -0.28 0.01 -0.03 11 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 -0.09 -0.01 0.34 12 6 -0.12 0.11 0.00 0.00 0.00 -0.12 0.10 -0.04 0.00 13 1 -0.15 0.39 0.00 0.00 0.00 -0.11 0.12 -0.19 0.00 14 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 -0.06 0.01 -0.09 15 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 -0.28 0.01 0.03 16 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 -0.09 -0.01 -0.34 7 8 9 BU AG AG Frequencies -- 487.2829 514.9392 781.0528 Red. masses -- 1.5376 2.7640 1.3924 Frc consts -- 0.2151 0.4318 0.5005 IR Inten -- 1.3369 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 1 -0.22 0.06 0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 3 1 -0.04 -0.20 -0.25 0.06 -0.09 -0.14 0.00 0.13 0.08 4 6 0.05 0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 5 1 0.02 0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 6 6 -0.01 -0.05 0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 7 1 -0.22 0.06 -0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 8 1 -0.04 -0.20 0.25 0.06 -0.09 0.14 0.00 0.13 -0.08 9 6 -0.01 -0.05 0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 10 1 -0.22 0.06 -0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 11 1 -0.04 -0.20 0.25 -0.06 0.09 -0.14 0.00 -0.13 0.08 12 6 0.05 0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 13 1 0.02 0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 14 6 -0.01 -0.05 -0.06 -0.07 0.05 0.06 0.02 0.00 0.03 15 1 -0.22 0.06 0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 16 1 -0.04 -0.20 -0.25 -0.06 0.09 0.14 0.00 -0.13 -0.08 10 11 12 BU BG AU Frequencies -- 790.7565 830.1503 883.9251 Red. masses -- 1.7411 1.1719 1.1219 Frc consts -- 0.6414 0.4758 0.5165 IR Inten -- 168.1301 0.0000 30.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.05 -0.01 -0.03 -0.02 0.00 -0.04 2 1 -0.02 0.35 -0.03 0.21 -0.25 -0.12 0.12 -0.44 -0.01 3 1 -0.01 -0.12 -0.04 0.00 0.28 0.21 -0.02 -0.10 0.13 4 6 -0.01 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 5 1 -0.09 0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.17 6 6 0.01 0.04 -0.03 0.05 0.01 -0.03 0.02 0.00 -0.04 7 1 -0.02 0.35 0.03 -0.21 0.25 -0.12 -0.12 0.44 -0.01 8 1 -0.01 -0.12 0.04 0.00 -0.28 0.21 0.02 0.10 0.13 9 6 0.01 0.04 -0.03 -0.05 -0.01 0.03 0.02 0.00 -0.04 10 1 -0.02 0.35 0.03 0.21 -0.25 0.12 -0.12 0.44 -0.01 11 1 -0.01 -0.12 0.04 0.00 0.28 -0.21 0.02 0.10 0.13 12 6 -0.01 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 13 1 -0.09 0.43 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 14 6 0.01 0.04 0.03 0.05 0.01 0.03 -0.02 0.00 -0.04 15 1 -0.02 0.35 -0.03 -0.21 0.25 0.12 0.12 -0.44 -0.01 16 1 -0.01 -0.12 -0.04 0.00 -0.28 -0.21 -0.02 -0.10 0.13 13 14 15 AU AG BU Frequencies -- 941.0100 988.2567 990.4152 Red. masses -- 1.2531 1.6961 1.1779 Frc consts -- 0.6538 0.9760 0.6808 IR Inten -- 1.2402 0.0000 19.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 2 1 0.20 0.15 -0.19 0.20 -0.31 -0.15 -0.13 0.24 0.07 3 1 -0.03 0.21 0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 4 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 5 1 0.00 0.00 0.19 -0.07 0.36 0.00 0.02 -0.45 0.00 6 6 0.07 -0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 7 1 -0.20 -0.15 -0.19 0.20 -0.31 0.15 -0.13 0.24 -0.07 8 1 0.03 -0.21 0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 9 6 0.07 -0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 10 1 -0.20 -0.15 -0.19 -0.20 0.31 -0.15 -0.13 0.24 -0.07 11 1 0.03 -0.21 0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 12 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.04 0.04 0.00 13 1 0.00 0.00 0.19 0.07 -0.36 0.00 0.02 -0.45 0.00 14 6 -0.07 0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 15 1 0.20 0.15 -0.19 -0.20 0.31 0.15 -0.13 0.24 0.07 16 1 -0.03 0.21 0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 16 17 18 BG BU AG Frequencies -- 1002.8092 1036.7979 1053.8522 Red. masses -- 1.0371 1.6623 1.2758 Frc consts -- 0.6145 1.0528 0.8348 IR Inten -- 0.0000 0.2537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.03 -0.11 0.00 -0.02 -0.07 2 1 -0.14 -0.24 0.16 0.21 0.29 -0.30 0.14 0.35 -0.24 3 1 0.04 0.23 -0.23 0.03 0.07 0.04 0.03 0.18 0.01 4 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 5 1 0.00 0.00 -0.28 -0.04 -0.15 0.00 -0.02 -0.10 0.00 6 6 -0.02 0.00 0.01 0.01 -0.03 0.11 0.00 -0.02 0.07 7 1 0.14 0.24 0.16 0.21 0.29 0.30 0.14 0.35 0.24 8 1 -0.04 -0.23 -0.23 0.03 0.07 -0.04 0.03 0.18 -0.01 9 6 0.02 0.00 -0.01 0.01 -0.03 0.11 0.00 0.02 -0.07 10 1 -0.14 -0.24 -0.16 0.21 0.29 0.30 -0.14 -0.35 -0.24 11 1 0.04 0.23 0.23 0.03 0.07 -0.04 -0.03 -0.18 0.01 12 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 13 1 0.00 0.00 0.28 -0.04 -0.15 0.00 0.02 0.10 0.00 14 6 -0.02 0.00 -0.01 0.01 -0.03 -0.11 0.00 0.02 0.07 15 1 0.14 0.24 -0.16 0.21 0.29 -0.30 -0.14 -0.35 0.24 16 1 -0.04 -0.23 0.23 0.03 0.07 0.04 -0.03 -0.18 -0.01 19 20 21 AU BG AG Frequencies -- 1058.6815 1128.4102 1128.7495 Red. masses -- 1.0497 1.2298 1.2098 Frc consts -- 0.6932 0.9226 0.9081 IR Inten -- 1.4313 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.07 -0.02 -0.05 -0.01 0.03 2 1 0.07 0.18 -0.09 -0.01 -0.35 0.08 -0.03 -0.07 0.04 3 1 -0.01 -0.42 0.12 -0.04 -0.33 0.06 0.00 0.45 0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 0.00 5 1 0.00 0.00 0.16 0.00 0.00 0.03 0.01 0.27 0.00 6 6 -0.02 0.02 -0.01 0.00 -0.07 -0.02 -0.05 -0.01 -0.03 7 1 -0.07 -0.18 -0.09 0.01 0.35 0.08 -0.03 -0.07 -0.04 8 1 0.01 0.42 0.12 0.04 0.33 0.06 0.00 0.45 -0.02 9 6 -0.02 0.02 -0.01 0.00 0.07 0.02 0.05 0.01 0.03 10 1 -0.07 -0.18 -0.09 -0.01 -0.35 -0.08 0.03 0.07 0.04 11 1 0.01 0.42 0.12 -0.04 -0.33 -0.06 0.00 -0.45 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 0.00 0.00 13 1 0.00 0.00 0.16 0.00 0.00 -0.03 -0.01 -0.27 0.00 14 6 0.02 -0.02 -0.01 0.00 -0.07 0.02 0.05 0.01 -0.03 15 1 0.07 0.18 -0.09 0.01 0.35 -0.08 0.03 0.07 -0.04 16 1 -0.01 -0.42 0.12 0.04 0.33 -0.06 0.00 -0.45 -0.02 22 23 24 BU AU AG Frequencies -- 1160.3017 1260.1071 1272.6408 Red. masses -- 1.3728 1.4098 1.8601 Frc consts -- 1.0890 1.3190 1.7750 IR Inten -- 0.5387 1.4999 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 2 1 -0.10 0.22 0.06 0.05 0.08 -0.07 0.06 0.11 -0.08 3 1 0.05 0.41 -0.11 0.07 0.17 -0.21 -0.08 -0.19 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 5 1 0.00 0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 6 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 7 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.07 0.06 0.11 0.08 8 1 0.05 0.41 0.11 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 9 6 0.01 -0.07 -0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 10 1 -0.10 0.22 -0.06 -0.05 -0.08 -0.07 -0.06 -0.11 -0.08 11 1 0.05 0.41 0.11 -0.07 -0.17 -0.21 0.08 0.19 0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 13 1 0.00 0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 14 6 0.01 -0.07 0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 15 1 -0.10 0.22 0.06 0.05 0.08 -0.07 -0.06 -0.11 0.08 16 1 0.05 0.41 -0.11 0.07 0.17 -0.21 0.08 0.19 -0.39 25 26 27 BG BU AU Frequencies -- 1296.7441 1302.2862 1439.3885 Red. masses -- 1.2897 2.0166 1.4157 Frc consts -- 1.2777 2.0150 1.7282 IR Inten -- 0.0000 1.6592 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 1 0.04 -0.06 -0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 3 1 0.06 0.08 -0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 4 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 5 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 6 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 7 1 -0.04 0.06 -0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 8 1 -0.06 -0.08 -0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 9 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 10 1 0.04 -0.06 0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 11 1 0.06 0.08 0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 12 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 13 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 14 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 15 1 -0.04 0.06 0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 16 1 -0.06 -0.08 0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 28 29 30 BG BU AG Frequencies -- 1472.6080 1549.4585 1550.3010 Red. masses -- 1.2318 1.2588 1.2351 Frc consts -- 1.5738 1.7805 1.7489 IR Inten -- 0.0000 7.3610 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.00 0.06 0.04 0.00 -0.06 2 1 -0.31 0.02 0.19 0.33 -0.01 -0.15 -0.33 0.04 0.15 3 1 0.04 0.10 0.26 -0.07 -0.07 -0.32 0.07 0.07 0.32 4 6 0.00 0.00 -0.09 0.03 0.02 0.00 -0.03 -0.02 0.00 5 1 0.00 0.00 0.26 0.04 0.00 0.00 -0.04 -0.01 0.00 6 6 -0.02 0.02 0.00 -0.04 0.00 -0.06 0.04 0.00 0.06 7 1 0.31 -0.02 0.19 0.33 -0.01 0.15 -0.33 0.04 -0.15 8 1 -0.04 -0.10 0.26 -0.07 -0.07 0.32 0.07 0.07 -0.32 9 6 0.02 -0.02 0.00 -0.04 0.00 -0.06 -0.04 0.00 -0.06 10 1 -0.31 0.02 -0.19 0.33 -0.01 0.15 0.33 -0.04 0.15 11 1 0.04 0.10 -0.26 -0.07 -0.07 0.32 -0.07 -0.07 0.32 12 6 0.00 0.00 0.09 0.03 0.02 0.00 0.03 0.02 0.00 13 1 0.00 0.00 -0.26 0.04 0.00 0.00 0.04 0.01 0.00 14 6 -0.02 0.02 0.00 -0.04 0.00 0.06 -0.04 0.00 0.06 15 1 0.31 -0.02 -0.19 0.33 -0.01 -0.15 0.33 -0.04 -0.15 16 1 -0.04 -0.10 -0.26 -0.07 -0.07 -0.32 -0.07 -0.07 -0.32 31 32 33 AU BG BG Frequencies -- 1556.2586 1609.3817 3127.7495 Red. masses -- 1.6045 2.9057 1.0584 Frc consts -- 2.2895 4.4343 6.1007 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.04 0.02 -0.13 -0.01 0.01 0.03 2 1 -0.27 0.08 0.07 -0.22 0.02 0.01 -0.18 -0.07 -0.30 3 1 0.07 0.10 0.34 0.08 0.02 0.31 0.34 -0.04 -0.02 4 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 5 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 6 6 -0.03 0.01 -0.08 -0.04 -0.02 -0.13 0.01 -0.01 0.03 7 1 0.27 -0.08 0.07 0.22 -0.02 0.01 0.18 0.07 -0.30 8 1 -0.07 -0.10 0.34 -0.08 -0.02 0.31 -0.34 0.04 -0.02 9 6 -0.03 0.01 -0.08 0.04 0.02 0.13 -0.01 0.01 -0.03 10 1 0.27 -0.08 0.07 -0.22 0.02 -0.01 -0.18 -0.07 0.30 11 1 -0.07 -0.10 0.34 0.08 0.02 -0.31 0.34 -0.04 0.02 12 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 13 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 14 6 0.03 -0.01 -0.08 -0.04 -0.02 0.13 0.01 -0.01 -0.03 15 1 -0.27 0.08 0.07 0.22 -0.02 -0.01 0.18 0.07 0.30 16 1 0.07 0.10 0.34 -0.08 -0.02 -0.31 -0.34 0.04 0.02 34 35 36 BU AU AG Frequencies -- 3128.8849 3131.8779 3132.5665 Red. masses -- 1.0586 1.0574 1.0602 Frc consts -- 6.1062 6.1106 6.1295 IR Inten -- 25.1685 52.8077 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 2 1 0.18 0.07 0.31 0.18 0.07 0.29 -0.17 -0.07 -0.29 3 1 -0.30 0.03 0.01 -0.35 0.04 0.02 0.28 -0.03 -0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 1 -0.21 -0.02 0.00 0.00 0.00 0.00 0.30 0.03 0.00 6 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 7 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 -0.17 -0.07 0.29 8 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 0.28 -0.03 0.01 9 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 10 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 0.17 0.07 -0.29 11 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 -0.28 0.03 -0.01 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.21 -0.02 0.00 0.00 0.00 0.00 -0.30 -0.03 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 15 1 0.18 0.07 0.31 0.18 0.07 0.29 0.17 0.07 0.29 16 1 -0.30 0.03 0.01 -0.35 0.04 0.02 -0.28 0.03 0.01 37 38 39 BU AG AU Frequencies -- 3143.7551 3145.0284 3195.9808 Red. masses -- 1.0885 1.0861 1.1148 Frc consts -- 6.3386 6.3295 6.7089 IR Inten -- 21.6789 0.0000 11.3244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.02 0.00 0.03 0.04 0.02 0.07 -0.17 -0.07 -0.30 3 1 -0.19 0.02 0.01 -0.22 0.03 0.02 -0.34 0.04 0.03 4 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.64 0.07 0.00 0.61 0.07 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 7 1 0.02 0.00 -0.03 0.04 0.02 -0.07 0.17 0.07 -0.30 8 1 -0.19 0.02 -0.01 -0.22 0.03 -0.02 0.34 -0.04 0.03 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.02 0.00 -0.03 -0.04 -0.02 0.07 0.17 0.07 -0.30 11 1 -0.19 0.02 -0.01 0.22 -0.03 0.02 0.34 -0.04 0.03 12 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.64 0.07 0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.02 0.00 0.03 -0.04 -0.02 -0.07 -0.17 -0.07 -0.30 16 1 -0.19 0.02 0.01 0.22 -0.03 -0.02 -0.34 0.04 0.03 40 41 42 AG BG BU Frequencies -- 3199.4434 3200.0677 3202.4603 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7206 6.7205 6.7190 IR Inten -- 0.0000 0.0000 62.2973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.07 0.30 0.16 0.07 0.29 -0.16 -0.07 -0.28 3 1 0.34 -0.04 -0.03 0.35 -0.05 -0.03 -0.35 0.04 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.16 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 6 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 7 1 0.16 0.07 -0.30 -0.16 -0.07 0.29 -0.16 -0.07 0.28 8 1 0.34 -0.04 0.03 -0.35 0.05 -0.03 -0.35 0.04 -0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.07 0.30 0.16 0.07 -0.29 -0.16 -0.07 0.28 11 1 -0.34 0.04 -0.03 0.35 -0.05 0.03 -0.35 0.04 -0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.16 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 -0.07 -0.28 16 1 -0.34 0.04 0.03 -0.35 0.05 0.03 -0.35 0.04 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.64782 443.41552 733.83695 X 0.24485 0.00000 0.96956 Y 0.96956 0.00000 -0.24485 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21673 0.19533 0.11803 Rotational constants (GHZ): 4.51583 4.07009 2.45932 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.4 (Joules/Mol) 89.13991 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.70 377.84 538.05 560.66 630.98 (Kelvin) 701.09 740.88 1123.76 1137.72 1194.40 1271.77 1353.90 1421.88 1424.98 1442.82 1491.72 1516.26 1523.20 1623.53 1624.02 1669.41 1813.01 1831.04 1865.72 1873.70 2070.96 2118.75 2229.32 2230.53 2239.11 2315.54 4500.13 4501.76 4506.07 4507.06 4523.16 4524.99 4598.30 4603.28 4604.18 4607.62 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147982 Thermal correction to Enthalpy= 0.148926 Thermal correction to Gibbs Free Energy= 0.113814 Sum of electronic and zero-point Energies= -234.414879 Sum of electronic and thermal Energies= -234.408951 Sum of electronic and thermal Enthalpies= -234.408006 Sum of electronic and thermal Free Energies= -234.443118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 23.285 73.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.082 17.323 9.780 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.741 1.644 Vibration 3 0.745 1.526 1.063 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.831 Vibration 6 0.843 1.278 0.691 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.445958D-52 -52.350706 -120.541955 Total V=0 0.975495D+13 12.989225 29.908796 Vib (Bot) 0.236394D-64 -64.626364 -148.807702 Vib (Bot) 1 0.102394D+01 0.010274 0.023657 Vib (Bot) 2 0.738665D+00 -0.131553 -0.302911 Vib (Bot) 3 0.485515D+00 -0.313797 -0.722544 Vib (Bot) 4 0.460825D+00 -0.336464 -0.774738 Vib (Bot) 5 0.394642D+00 -0.403797 -0.929776 Vib (Bot) 6 0.341072D+00 -0.467154 -1.075661 Vib (Bot) 7 0.314914D+00 -0.501808 -1.155455 Vib (V=0) 0.517092D+01 0.713568 1.643050 Vib (V=0) 1 0.163950D+01 0.214710 0.494389 Vib (V=0) 2 0.139198D+01 0.143632 0.330726 Vib (V=0) 3 0.119694D+01 0.078072 0.179768 Vib (V=0) 4 0.117997D+01 0.071871 0.165489 Vib (V=0) 5 0.113698D+01 0.055752 0.128375 Vib (V=0) 6 0.110525D+01 0.043461 0.100074 Vib (V=0) 7 0.109091D+01 0.037788 0.087009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645447D+05 4.809860 11.075113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017766 0.000002580 0.000029460 2 1 -0.000001396 -0.000001954 -0.000006886 3 1 0.000007529 0.000000877 -0.000000555 4 6 0.000038584 0.000008245 0.000000000 5 1 -0.000011242 -0.000000247 0.000000000 6 6 -0.000017766 0.000002580 -0.000029460 7 1 -0.000001396 -0.000001954 0.000006886 8 1 0.000007529 0.000000877 0.000000555 9 6 0.000017766 -0.000002580 0.000029460 10 1 0.000001396 0.000001954 -0.000006886 11 1 -0.000007529 -0.000000877 -0.000000555 12 6 -0.000038584 -0.000008245 0.000000000 13 1 0.000011242 0.000000247 0.000000000 14 6 0.000017766 -0.000002580 -0.000029460 15 1 0.000001396 0.000001954 0.000006886 16 1 -0.000007529 -0.000000877 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038584 RMS 0.000013362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025805 RMS 0.000006255 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04062 0.00459 0.00737 0.00928 0.01135 Eigenvalues --- 0.01541 0.02386 0.02564 0.03869 0.04035 Eigenvalues --- 0.04293 0.04573 0.05224 0.05370 0.05490 Eigenvalues --- 0.05722 0.05813 0.05833 0.06035 0.07186 Eigenvalues --- 0.07373 0.07593 0.08851 0.10575 0.11473 Eigenvalues --- 0.13904 0.15111 0.15252 0.34232 0.34811 Eigenvalues --- 0.34953 0.35049 0.35130 0.35223 0.35270 Eigenvalues --- 0.35524 0.35581 0.35681 0.35876 0.41686 Eigenvalues --- 0.45022 0.47052 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 R12 1 -0.56579 0.56579 -0.11380 -0.11380 0.11380 R3 D2 D34 D38 D16 1 0.11380 0.10814 0.10814 0.10814 0.10814 Angle between quadratic step and forces= 62.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R3 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R6 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R12 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R13 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R14 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 A1 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A2 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A3 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A4 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A5 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A6 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A7 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A8 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A15 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A16 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A17 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A18 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A19 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A20 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A21 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A22 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A23 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A27 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A28 2.06396 0.00000 0.00000 -0.00001 -0.00001 2.06395 A29 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D2 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D3 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D4 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D5 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D6 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D7 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D8 -0.98134 0.00000 0.00000 0.00002 0.00002 -0.98133 D9 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D10 -0.98134 0.00000 0.00000 0.00002 0.00002 -0.98133 D11 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99104 D12 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D13 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D14 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D15 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D16 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D17 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D18 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D19 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 D20 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D21 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D22 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D23 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D24 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D25 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D26 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D27 0.98134 0.00000 0.00000 -0.00002 -0.00002 0.98133 D28 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D29 0.98134 0.00000 0.00000 -0.00002 -0.00002 0.98133 D30 2.99103 0.00000 0.00000 0.00001 0.00001 2.99104 D31 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D32 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D33 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D34 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D35 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D36 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D39 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D40 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D41 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 D42 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.975418D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2565 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3943 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9669 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7513 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6482 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6515 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9152 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2565 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9669 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6482 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3943 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7513 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3943 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7513 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6482 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4753 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2565 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9669 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6515 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9152 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6482 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3943 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7513 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2565 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9669 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6377 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5865 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6029 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4483 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7741 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1746 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9193 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.2269 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5652 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.2269 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3731 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.2886 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5652 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.2886 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0497 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5865 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4483 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1746 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.6377 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6029 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7741 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0497 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5652 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.2886 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5652 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9193 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.2269 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.2886 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.2269 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3731 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7741 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1746 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.6377 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5865 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6029 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4483 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1746 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5865 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4483 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7741 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6377 -DE/DX = 0.0 ! ! 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 17:46:53 2015.